Program PWSCF v.6.3 starts on 22Nov2018 at 8:15:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 24 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 24 Reading input from ./relax.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 WARNING: atomic wfc # 4 for atom type 1 has zero norm WARNING: atomic wfc # 5 for atom type 1 has zero norm WARNING: atomic wfc # 6 for atom type 1 has zero norm Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 205 205 55 17732 17732 2519 Max 206 206 56 17741 17741 2528 Sum 4941 4941 1339 425711 425711 60565 bravais-lattice index = 0 lattice parameter (alat) = 19.4906 a.u. unit-cell volume = 3691.3709 (a.u.)^3 number of atoms/cell = 58 number of atomic types = 4 number of electrons = 178.00 (up: 90.00, down: 88.00) number of Kohn-Sham states= 90 kinetic-energy cutoff = 90.0000 Ry charge density cutoff = 360.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) nstep = 150 celldm(1)= 19.490635 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.454479 0.000000 ) a(3) = ( -0.043349 0.000000 1.096972 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 0.039517 ) b(2) = ( 0.000000 2.200320 -0.000000 ) b(3) = ( 0.000000 0.000000 0.911600 ) PseudoPot. # 1 for Cu read from file: /home/jurel/PSEUDO/gipaw/Cu.pbe-tm-new-gipaw.UPF MD5 check sum: d8ccaf07c31a7b9ad4cbe34a21dda0e5 Pseudo is Norm-conserving, Zval = 11.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1599 points, 2 beta functions with: l(1) = 2 l(2) = 1 PseudoPot. # 2 for C read from file: /home/jurel/PSEUDO/gipaw/C.pbe-tm-new-gipaw-dc.UPF MD5 check sum: c9fa938d11269a3b0a4c160d8754c0f1 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1441 points, 1 beta functions with: l(1) = 0 PseudoPot. # 3 for O read from file: /home/jurel/PSEUDO/gipaw/O.pbe-tm-new-gipaw-dc.UPF MD5 check sum: cd70c9dcf1f7d755502eb127a1501eea Pseudo is Norm-conserving, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1469 points, 1 beta functions with: l(1) = 0 PseudoPot. # 4 for H read from file: /home/jurel/PSEUDO/gipaw/H.pbe-tm-new-gipaw-dc.UPF MD5 check sum: 0e5abdcbf773fd5bd1c97111569d22ab Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1261 points, 0 beta functions with: atomic species valence mass pseudopotential Cu 11.00 63.54600 Cu( 1.00) C 4.00 12.01070 C ( 1.00) O 6.00 15.99940 O ( 1.00) H 1.00 1.00790 H ( 1.00) Starting magnetic structure atomic species magnetization Cu 1.000 C 0.000 O 0.000 H 0.000 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) Cartesian axes site n. atom positions (alat units) 1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 O tau( 2) = ( 0.7950124 0.0925320 1.0903463 ) 3 O tau( 3) = ( 0.0278120 0.0900324 0.9496596 ) 4 C tau( 4) = ( 0.8541561 0.2383290 0.9222244 ) 5 H tau( 5) = ( 0.8258635 0.3115001 0.8739576 ) 6 C tau( 6) = ( 0.0557141 0.2473277 0.7866386 ) 7 H tau( 7) = ( 0.1119444 0.1812464 0.7479155 ) 8 H tau( 8) = ( 0.1090966 0.3172720 0.8225096 ) 9 H tau( 9) = ( -0.0022546 0.2825953 0.7200524 ) 10 C tau( 10) = ( 0.7703151 0.1898815 1.0168930 ) 11 C tau( 11) = ( 0.6414438 0.2536449 1.0389422 ) 12 H tau( 12) = ( 0.6936445 0.3204534 0.0089952 ) 13 H tau( 13) = ( 0.5783253 0.1885635 1.0672441 ) 14 H tau( 14) = ( 0.6116386 0.2936391 0.9580953 ) 15 C tau( 15) = ( -0.0232734 0.1875182 0.8926061 ) 16 O tau( 16) = ( 0.1616382 0.3619474 0.0066257 ) 17 O tau( 17) = ( 0.9288386 0.3644470 0.1473124 ) 18 C tau( 18) = ( 0.1024944 0.2161504 0.1747476 ) 19 H tau( 19) = ( 0.1307871 0.1429792 0.2230144 ) 20 C tau( 20) = ( 0.9009364 0.2071517 0.3103334 ) 21 H tau( 21) = ( 0.8447062 0.2732330 0.3490565 ) 22 H tau( 22) = ( 0.8475540 0.1372073 0.2744624 ) 23 H tau( 23) = ( 0.9589051 0.1718841 0.3769196 ) 24 C tau( 24) = ( 0.1863355 0.2645979 0.0800790 ) 25 C tau( 25) = ( 0.3152068 0.2008344 0.0580298 ) 26 H tau( 26) = ( 0.2630060 0.1340260 1.0879768 ) 27 H tau( 27) = ( 0.3783252 0.2659159 0.0297279 ) 28 H tau( 28) = ( 0.3450120 0.1608402 0.1388767 ) 29 C tau( 29) = ( 0.9799240 0.2669612 0.2043659 ) 30 Cu tau( 30) = ( 0.4783253 0.2272397 0.5484860 ) 31 O tau( 31) = ( 0.6399635 0.3197717 0.5551117 ) 32 O tau( 32) = ( 0.4071639 0.3172720 0.6957984 ) 33 C tau( 33) = ( 0.5808197 0.0110893 0.7232336 ) 34 H tau( 34) = ( 0.6091123 0.0842605 0.7715004 ) 35 C tau( 35) = ( 0.3792617 0.0200880 0.8588194 ) 36 H tau( 36) = ( 0.3230315 0.4084860 0.8975425 ) 37 H tau( 37) = ( 0.3258793 0.0900324 0.8229484 ) 38 H tau( 38) = ( 0.4372304 0.0553556 0.9254056 ) 39 C tau( 39) = ( 0.6646608 0.4171211 0.6285650 ) 40 C tau( 40) = ( 0.7935321 0.0264053 0.6065158 ) 41 H tau( 41) = ( 0.7846808 0.0932137 0.5394908 ) 42 H tau( 42) = ( 0.8566505 0.4158032 0.5782139 ) 43 H tau( 43) = ( 0.8233372 0.0663994 0.6873627 ) 44 C tau( 44) = ( 0.4582493 0.4147579 0.7528519 ) 45 O tau( 45) = ( 0.3166871 0.1347077 0.5418603 ) 46 O tau( 46) = ( 0.5494867 0.1372073 0.4011736 ) 47 C tau( 47) = ( 0.3758308 0.4433901 0.3737384 ) 48 H tau( 48) = ( 0.3475382 0.3702189 0.3254716 ) 49 C tau( 49) = ( 0.5773888 0.4343914 0.2381526 ) 50 H tau( 50) = ( 0.6336191 0.0459933 0.1994295 ) 51 H tau( 51) = ( 0.6307713 0.3644470 0.2740236 ) 52 H tau( 52) = ( 0.5194201 0.3991238 0.1715664 ) 53 C tau( 53) = ( 0.2919898 0.0373582 0.4684070 ) 54 C tau( 54) = ( 0.1631185 0.4280741 0.4904562 ) 55 H tau( 55) = ( 0.1719698 0.3612656 0.5574812 ) 56 H tau( 56) = ( 0.1000001 0.0386762 0.5187581 ) 57 H tau( 57) = ( 0.1333133 0.3880799 0.4096093 ) 58 C tau( 58) = ( 0.4984013 0.0397215 0.3441201 ) number of k points= 14 cart. coord. in units 2pi/alat k( 1) = ( 0.1666667 0.3667200 0.1585196), wk = 0.0740741 k( 2) = ( 0.1666667 0.3667200 -0.4492139), wk = 0.0740741 k( 3) = ( 0.1666667 0.3667200 -0.1453472), wk = 0.0740741 k( 4) = ( 0.1666667 -1.1001600 0.1585196), wk = 0.0740741 k( 5) = ( 0.1666667 -1.1001600 -0.4492139), wk = 0.0740741 k( 6) = ( 0.1666667 -1.1001600 -0.1453472), wk = 0.0740741 k( 7) = ( -0.5000000 0.3667200 0.1321747), wk = 0.0740741 k( 8) = ( -0.5000000 0.3667200 -0.4755588), wk = 0.0740741 k( 9) = ( -0.5000000 -1.1001600 0.1321747), wk = 0.0740741 k( 10) = ( -0.5000000 -1.1001600 -0.4755588), wk = 0.0370370 k( 11) = ( -0.1666667 0.3667200 -0.1585196), wk = 0.0740741 k( 12) = ( -0.1666667 0.3667200 0.4492139), wk = 0.0740741 k( 13) = ( -0.1666667 0.3667200 0.1453472), wk = 0.0740741 k( 14) = ( 0.5000000 0.3667200 -0.1321747), wk = 0.0740741 Dense grid: 425711 G-vectors FFT dimensions: ( 120, 54, 135) Estimated max dynamical RAM per process > 144.09 MB Estimated total dynamical RAM > 3.38 GB Generating pointlists ... new r_m : 0.0769 (alat units) 1.4984 (a.u.) for type 1 new r_m : 0.0380 (alat units) 0.7406 (a.u.) for type 2 new r_m : 0.0511 (alat units) 0.9967 (a.u.) for type 3 new r_m : 0.0380 (alat units) 0.7406 (a.u.) for type 4 Initial potential from superposition of free atoms starting charge 163.99844, renormalised to 178.00000 Starting wfcs are 298 randomized atomic wfcs total cpu time spent up to now is 35.5 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 81.1 secs total energy = -322.34718515 Ry Harris-Foulkes estimate = -752.60963910 Ry estimated scf accuracy < 504.46520871 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.01 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.9 total cpu time spent up to now is 178.7 secs total energy = -538.89650290 Ry Harris-Foulkes estimate = -1307.26401387 Ry estimated scf accuracy < 2033.18138996 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 3.89 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 11.1 total cpu time spent up to now is 249.7 secs total energy = -688.89536804 Ry Harris-Foulkes estimate = -747.19263420 Ry estimated scf accuracy < 239.59139214 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.03 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 288.5 secs total energy = -700.93195801 Ry Harris-Foulkes estimate = -708.63499223 Ry estimated scf accuracy < 41.35159484 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.18 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 307.2 secs total energy = -697.23466326 Ry Harris-Foulkes estimate = -701.72252354 Ry estimated scf accuracy < 24.84244566 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.22 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.7 total cpu time spent up to now is 325.2 secs total energy = -693.18194058 Ry Harris-Foulkes estimate = -698.03820660 Ry estimated scf accuracy < 17.49175637 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.38 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.83E-03, avg # of iterations = 2.0 negative rho (up, down): 1.555E-05 2.148E-06 total cpu time spent up to now is 343.6 secs total energy = -692.16116441 Ry Harris-Foulkes estimate = -694.32931865 Ry estimated scf accuracy < 7.69999704 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.32 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.33E-03, avg # of iterations = 2.6 negative rho (up, down): 1.175E-05 2.947E-06 total cpu time spent up to now is 364.3 secs total energy = -693.20832835 Ry Harris-Foulkes estimate = -693.36699680 Ry estimated scf accuracy < 0.82709500 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.30 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.65E-04, avg # of iterations = 3.1 total cpu time spent up to now is 387.6 secs total energy = -693.24478817 Ry Harris-Foulkes estimate = -693.30459164 Ry estimated scf accuracy < 0.32415714 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.23 Bohr mag/cell iteration # 10 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.82E-04, avg # of iterations = 3.0 negative rho (up, down): 3.873E-06 2.202E-06 total cpu time spent up to now is 412.2 secs total energy = -693.21862805 Ry Harris-Foulkes estimate = -693.28886293 Ry estimated scf accuracy < 0.16526738 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.26 Bohr mag/cell iteration # 11 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.28E-05, avg # of iterations = 4.0 total cpu time spent up to now is 439.6 secs total energy = -693.24836164 Ry Harris-Foulkes estimate = -693.25857677 Ry estimated scf accuracy < 0.04100415 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.32 Bohr mag/cell iteration # 12 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.30E-05, avg # of iterations = 3.8 total cpu time spent up to now is 463.0 secs total energy = -693.25265057 Ry Harris-Foulkes estimate = -693.25434907 Ry estimated scf accuracy < 0.00592911 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.32 Bohr mag/cell iteration # 13 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 4.0 total cpu time spent up to now is 492.1 secs total energy = -693.25405158 Ry Harris-Foulkes estimate = -693.25435350 Ry estimated scf accuracy < 0.00150082 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.32 Bohr mag/cell iteration # 14 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.43E-07, avg # of iterations = 3.7 total cpu time spent up to now is 516.9 secs total energy = -693.25434654 Ry Harris-Foulkes estimate = -693.25444810 Ry estimated scf accuracy < 0.00040892 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 15 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.30E-07, avg # of iterations = 4.0 total cpu time spent up to now is 543.2 secs total energy = -693.25443040 Ry Harris-Foulkes estimate = -693.25445466 Ry estimated scf accuracy < 0.00012995 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 16 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.30E-08, avg # of iterations = 4.0 total cpu time spent up to now is 569.5 secs total energy = -693.25445439 Ry Harris-Foulkes estimate = -693.25445770 Ry estimated scf accuracy < 0.00002131 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 17 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 4.1 total cpu time spent up to now is 600.9 secs total energy = -693.25445724 Ry Harris-Foulkes estimate = -693.25446215 Ry estimated scf accuracy < 0.00001265 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 18 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.11E-09, avg # of iterations = 4.0 total cpu time spent up to now is 629.9 secs total energy = -693.25445993 Ry Harris-Foulkes estimate = -693.25446036 Ry estimated scf accuracy < 0.00000127 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 19 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.12E-10, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 8.4140 magn: 0.6297 constr: 0.0000 atom: 2 charge: 3.2804 magn: 0.0608 constr: 0.0000 atom: 3 charge: 3.2817 magn: 0.0613 constr: 0.0000 atom: 4 charge: 0.6030 magn: 0.0013 constr: 0.0000 atom: 5 charge: 0.4591 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6249 magn: 0.0023 constr: 0.0000 atom: 7 charge: 0.4362 magn: -0.0000 constr: 0.0000 atom: 8 charge: 0.4319 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4387 magn: 0.0002 constr: 0.0000 atom: 10 charge: 0.5559 magn: -0.0009 constr: 0.0000 atom: 11 charge: 0.6240 magn: 0.0023 constr: 0.0000 atom: 12 charge: 0.4321 magn: -0.0001 constr: 0.0000 atom: 13 charge: 0.4396 magn: -0.0000 constr: 0.0000 atom: 14 charge: 0.4388 magn: 0.0002 constr: 0.0000 atom: 15 charge: 0.5553 magn: -0.0009 constr: 0.0000 atom: 16 charge: 3.2804 magn: 0.0608 constr: 0.0000 atom: 17 charge: 3.2817 magn: 0.0613 constr: 0.0000 atom: 18 charge: 0.6030 magn: 0.0013 constr: 0.0000 atom: 19 charge: 0.4591 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6249 magn: 0.0023 constr: 0.0000 atom: 21 charge: 0.4362 magn: -0.0000 constr: 0.0000 atom: 22 charge: 0.4319 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4387 magn: 0.0002 constr: 0.0000 atom: 24 charge: 0.5559 magn: -0.0009 constr: 0.0000 atom: 25 charge: 0.6240 magn: 0.0023 constr: 0.0000 atom: 26 charge: 0.4321 magn: -0.0001 constr: 0.0000 atom: 27 charge: 0.4396 magn: -0.0000 constr: 0.0000 atom: 28 charge: 0.4388 magn: 0.0002 constr: 0.0000 atom: 29 charge: 0.5553 magn: -0.0009 constr: 0.0000 atom: 30 charge: 8.4135 magn: 0.6297 constr: 0.0000 atom: 31 charge: 3.2805 magn: 0.0607 constr: 0.0000 atom: 32 charge: 3.2810 magn: 0.0613 constr: 0.0000 atom: 33 charge: 0.6024 magn: 0.0013 constr: 0.0000 atom: 34 charge: 0.4592 magn: -0.0001 constr: 0.0000 atom: 35 charge: 0.6262 magn: 0.0023 constr: 0.0000 atom: 36 charge: 0.4365 magn: -0.0000 constr: 0.0000 atom: 37 charge: 0.4316 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4386 magn: 0.0002 constr: 0.0000 atom: 39 charge: 0.5548 magn: -0.0009 constr: 0.0000 atom: 40 charge: 0.6237 magn: 0.0023 constr: 0.0000 atom: 41 charge: 0.4318 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4389 magn: -0.0000 constr: 0.0000 atom: 43 charge: 0.4384 magn: 0.0002 constr: 0.0000 atom: 44 charge: 0.5567 magn: -0.0009 constr: 0.0000 atom: 45 charge: 3.2805 magn: 0.0607 constr: 0.0000 atom: 46 charge: 3.2810 magn: 0.0613 constr: 0.0000 atom: 47 charge: 0.6024 magn: 0.0013 constr: 0.0000 atom: 48 charge: 0.4592 magn: -0.0001 constr: 0.0000 atom: 49 charge: 0.6262 magn: 0.0023 constr: 0.0000 atom: 50 charge: 0.4365 magn: -0.0000 constr: 0.0000 atom: 51 charge: 0.4316 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4386 magn: 0.0002 constr: 0.0000 atom: 53 charge: 0.5548 magn: -0.0009 constr: 0.0000 atom: 54 charge: 0.6237 magn: 0.0023 constr: 0.0000 atom: 55 charge: 0.4318 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4389 magn: -0.0000 constr: 0.0000 atom: 57 charge: 0.4384 magn: 0.0002 constr: 0.0000 atom: 58 charge: 0.5567 magn: -0.0009 constr: 0.0000 total cpu time spent up to now is 660.8 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1667 0.3667 0.1585 ( 53262 PWs) bands (ev): -19.7690 -19.7657 -19.5683 -19.5671 -19.3214 -19.3193 -19.2067 -19.2057 -13.4517 -13.4278 -13.3459 -13.2970 -12.7426 -12.6396 -12.6308 -12.5778 -11.6170 -11.5089 -11.4700 -11.4661 -8.4187 -8.3618 -8.2644 -8.2146 -7.6438 -7.6124 -6.5538 -6.5230 -6.1919 -6.1775 -6.1324 -6.1244 -5.8925 -5.8672 -5.7453 -5.7359 -5.2633 -5.1939 -4.9215 -4.8196 -4.7989 -4.7315 -4.5851 -4.5153 -4.2363 -4.1934 -4.1234 -4.0812 -4.0309 -3.9548 -3.9156 -3.9039 -3.8460 -3.8186 -3.4998 -3.4029 -3.3518 -3.2459 -3.2127 -3.2095 -3.1127 -3.0660 -2.8125 -2.7850 -2.7185 -2.7095 -2.3387 -2.3326 -2.1555 -2.1416 -1.8066 -1.7826 -1.0132 -1.0053 -0.8752 -0.8699 -0.7822 -0.7665 -0.7389 -0.7302 -0.3787 -0.3449 -0.0233 0.0929 0.3206 0.3291 0.9510 0.9636 1.5251 1.5359 k = 0.1667 0.3667-0.4492 ( 53271 PWs) bands (ev): -19.7675 -19.7671 -19.5683 -19.5671 -19.3211 -19.3196 -19.2063 -19.2061 -13.4597 -13.4208 -13.3323 -13.3109 -12.7066 -12.6769 -12.6300 -12.5796 -11.5826 -11.5201 -11.4929 -11.4637 -8.3894 -8.3582 -8.2850 -8.2305 -7.6303 -7.6203 -6.5560 -6.5259 -6.1884 -6.1819 -6.1313 -6.1231 -5.8919 -5.8610 -5.7548 -5.7365 -5.2739 -5.1798 -4.8994 -4.8340 -4.8002 -4.7292 -4.5762 -4.5298 -4.2160 -4.1672 -4.1197 -4.1070 -4.0286 -3.9919 -3.9260 -3.8862 -3.8474 -3.8299 -3.4869 -3.4208 -3.3156 -3.2900 -3.2067 -3.1835 -3.1107 -3.0686 -2.8093 -2.7933 -2.7149 -2.7129 -2.3409 -2.3266 -2.1509 -2.1482 -1.8024 -1.7852 -1.0129 -1.0067 -0.8755 -0.8703 -0.7859 -0.7729 -0.7393 -0.7225 -0.3679 -0.3591 0.0046 0.0721 0.3179 0.3317 0.9480 0.9654 1.5221 1.5371 k = 0.1667 0.3667-0.1453 ( 53240 PWs) bands (ev): -19.7689 -19.7657 -19.5688 -19.5666 -19.3206 -19.3201 -19.2067 -19.2056 -13.4612 -13.4001 -13.3717 -13.2907 -12.7268 -12.6498 -12.6089 -12.6076 -11.5862 -11.5160 -11.4890 -11.4680 -8.3994 -8.3493 -8.2643 -8.2501 -7.6462 -7.6066 -6.5688 -6.5073 -6.1900 -6.1803 -6.1328 -6.1229 -5.8822 -5.8698 -5.7573 -5.7332 -5.3011 -5.1238 -4.9425 -4.8733 -4.7479 -4.6983 -4.6319 -4.5155 -4.2317 -4.1621 -4.1159 -4.1010 -4.0512 -3.9679 -3.9306 -3.8919 -3.8340 -3.8186 -3.4816 -3.4186 -3.3379 -3.2627 -3.2211 -3.1935 -3.0900 -3.0855 -2.8136 -2.7891 -2.7174 -2.7090 -2.3448 -2.3249 -2.1548 -2.1437 -1.8034 -1.7855 -1.0161 -1.0023 -0.8780 -0.8675 -0.7775 -0.7674 -0.7405 -0.7324 -0.3777 -0.3506 0.0134 0.0624 0.3135 0.3353 0.9434 0.9726 1.5246 1.5343 k = 0.1667-1.1002 0.1585 ( 53194 PWs) bands (ev): -19.6878 -19.6873 -19.6262 -19.6257 -19.2591 -19.2590 -19.2538 -19.2538 -13.4938 -13.4936 -13.3565 -13.3563 -12.7114 -12.7111 -12.6280 -12.6277 -11.5215 -11.5214 -11.4594 -11.4592 -8.3726 -8.3724 -8.2281 -8.2279 -7.5244 -7.5242 -6.4489 -6.4487 -6.1747 -6.1743 -6.0458 -6.0457 -5.9397 -5.9397 -5.8269 -5.8268 -5.3811 -5.3809 -5.0154 -5.0151 -4.9384 -4.9383 -4.7339 -4.7337 -4.2133 -4.2131 -4.1750 -4.1749 -4.0325 -4.0324 -3.9731 -3.9729 -3.8626 -3.8624 -3.4071 -3.4069 -3.2984 -3.2982 -3.2580 -3.2578 -3.0310 -3.0308 -2.8364 -2.8361 -2.6959 -2.6955 -2.1246 -2.1242 -2.0184 -2.0183 -1.7860 -1.7855 -1.1076 -1.1069 -0.8047 -0.8043 -0.7306 -0.7300 -0.6961 -0.6960 -0.2262 -0.2258 0.0596 0.0598 0.7674 0.7675 0.9582 0.9585 1.5496 1.5500 k = 0.1667-1.1002-0.4492 ( 53170 PWs) bands (ev): -19.6878 -19.6873 -19.6262 -19.6257 -19.2591 -19.2590 -19.2539 -19.2538 -13.4941 -13.4939 -13.3566 -13.3564 -12.7032 -12.7029 -12.6363 -12.6360 -11.5150 -11.5148 -11.4655 -11.4653 -8.3687 -8.3685 -8.2319 -8.2317 -7.5280 -7.5278 -6.4369 -6.4367 -6.1755 -6.1752 -6.0440 -6.0438 -5.9257 -5.9256 -5.8477 -5.8476 -5.3719 -5.3717 -5.0230 -5.0227 -4.9700 -4.9698 -4.7280 -4.7278 -4.2366 -4.2364 -4.1000 -4.0999 -4.0077 -4.0077 -3.9910 -3.9907 -3.8949 -3.8947 -3.4101 -3.4099 -3.3060 -3.3059 -3.2494 -3.2493 -3.0217 -3.0216 -2.8529 -2.8525 -2.6927 -2.6924 -2.1271 -2.1267 -2.0094 -2.0093 -1.7911 -1.7906 -1.1083 -1.1077 -0.8040 -0.8035 -0.7318 -0.7312 -0.6943 -0.6942 -0.2257 -0.2254 0.0581 0.0583 0.7688 0.7690 0.9544 0.9547 1.5516 1.5520 k = 0.1667-1.1002-0.1453 ( 53228 PWs) bands (ev): -19.6878 -19.6873 -19.6262 -19.6257 -19.2591 -19.2590 -19.2539 -19.2538 -13.4933 -13.4931 -13.3574 -13.3572 -12.7044 -12.7040 -12.6352 -12.6348 -11.5158 -11.5156 -11.4647 -11.4644 -8.3708 -8.3706 -8.2303 -8.2301 -7.5245 -7.5243 -6.4459 -6.4456 -6.1746 -6.1743 -6.0459 -6.0457 -5.9288 -5.9287 -5.8410 -5.8409 -5.3888 -5.3886 -5.0142 -5.0139 -4.9256 -4.9255 -4.7407 -4.7405 -4.2569 -4.2567 -4.0895 -4.0894 -4.0577 -4.0577 -3.9558 -3.9555 -3.8978 -3.8977 -3.3942 -3.3940 -3.3136 -3.3135 -3.2584 -3.2583 -3.0249 -3.0247 -2.8355 -2.8352 -2.6993 -2.6990 -2.1247 -2.1243 -2.0129 -2.0128 -1.7907 -1.7902 -1.1060 -1.1054 -0.8035 -0.8031 -0.7339 -0.7333 -0.6948 -0.6947 -0.2260 -0.2256 0.0598 0.0600 0.7657 0.7658 0.9592 0.9595 1.5503 1.5507 k =-0.5000 0.3667 0.1322 ( 53219 PWs) bands (ev): -19.7675 -19.7671 -19.5684 -19.5671 -19.3212 -19.3196 -19.2062 -19.2060 -13.4585 -13.4189 -13.3347 -13.3126 -12.7197 -12.6846 -12.6138 -12.5699 -11.5522 -11.5284 -11.5020 -11.4839 -8.4075 -8.3515 -8.2575 -8.2363 -7.6318 -7.6218 -6.5546 -6.5233 -6.1884 -6.1831 -6.1316 -6.1254 -5.8869 -5.8551 -5.7581 -5.7458 -5.2737 -5.1780 -4.9011 -4.8354 -4.7984 -4.7230 -4.5995 -4.5483 -4.2283 -4.1828 -4.1033 -4.0724 -4.0331 -4.0103 -3.9166 -3.8949 -3.8370 -3.8123 -3.4259 -3.4096 -3.3082 -3.3025 -3.2503 -3.2124 -3.1094 -3.0757 -2.8065 -2.7936 -2.7130 -2.7095 -2.3429 -2.3298 -2.1479 -2.1440 -1.7938 -1.7802 -1.0130 -1.0069 -0.8759 -0.8708 -0.7770 -0.7707 -0.7394 -0.7288 -0.3664 -0.3585 -0.0067 0.0605 0.3188 0.3325 0.9484 0.9663 1.5262 1.5394 k =-0.5000 0.3667-0.4756 ( 53244 PWs) bands (ev): -19.7675 -19.7671 -19.5689 -19.5666 -19.3220 -19.3189 -19.2063 -19.2060 -13.4742 -13.3806 -13.3634 -13.3050 -12.7366 -12.6657 -12.6362 -12.5477 -11.5758 -11.5526 -11.4733 -11.4674 -8.4393 -8.3424 -8.2422 -8.2261 -7.6356 -7.6169 -6.5736 -6.5127 -6.1909 -6.1805 -6.1343 -6.1217 -5.9031 -5.8423 -5.7600 -5.7398 -5.3070 -5.1020 -4.9311 -4.8744 -4.7694 -4.7071 -4.6292 -4.5408 -4.2510 -4.1588 -4.1113 -4.0470 -4.0442 -4.0177 -3.8927 -3.8892 -3.8667 -3.8013 -3.4386 -3.4053 -3.3054 -3.3045 -3.2691 -3.1968 -3.1181 -3.0562 -2.8168 -2.7941 -2.7093 -2.7065 -2.3486 -2.3218 -2.1500 -2.1442 -1.7998 -1.7734 -1.0163 -1.0042 -0.8786 -0.8688 -0.7860 -0.7783 -0.7348 -0.7187 -0.3686 -0.3523 -0.0423 0.0929 0.3123 0.3383 0.9398 0.9742 1.5202 1.5454 k =-0.5000-1.1002 0.1322 ( 53184 PWs) bands (ev): -19.6878 -19.6873 -19.6262 -19.6257 -19.2591 -19.2590 -19.2538 -19.2538 -13.4977 -13.4975 -13.3526 -13.3524 -12.6913 -12.6910 -12.6489 -12.6487 -11.5010 -11.5009 -11.4793 -11.4792 -8.3443 -8.3441 -8.2587 -8.2585 -7.5274 -7.5272 -6.4446 -6.4444 -6.1705 -6.1702 -6.0422 -6.0420 -5.9352 -5.9351 -5.8307 -5.8306 -5.3825 -5.3823 -5.0036 -5.0033 -4.9411 -4.9410 -4.7573 -4.7571 -4.2227 -4.2224 -4.1299 -4.1297 -4.0181 -4.0178 -3.9851 -3.9849 -3.8992 -3.8991 -3.4373 -3.4371 -3.2966 -3.2966 -3.2469 -3.2468 -2.9963 -2.9961 -2.8235 -2.8232 -2.7131 -2.7128 -2.1270 -2.1267 -2.0111 -2.0110 -1.8041 -1.8036 -1.1058 -1.1052 -0.8031 -0.8026 -0.7328 -0.7322 -0.6960 -0.6959 -0.2254 -0.2250 0.0697 0.0699 0.7671 0.7672 0.9593 0.9596 1.5453 1.5457 k =-0.5000-1.1002-0.4756 ( 53192 PWs) bands (ev): -19.6878 -19.6874 -19.6262 -19.6257 -19.2592 -19.2591 -19.2538 -19.2537 -13.4989 -13.4987 -13.3509 -13.3507 -12.7003 -12.7001 -12.6399 -12.6397 -11.5100 -11.5099 -11.4708 -11.4708 -8.3442 -8.3440 -8.2579 -8.2578 -7.5314 -7.5312 -6.4333 -6.4331 -6.1718 -6.1715 -6.0415 -6.0413 -5.9395 -5.9394 -5.8257 -5.8256 -5.3921 -5.3919 -4.9957 -4.9956 -4.9764 -4.9761 -4.7284 -4.7282 -4.2182 -4.2179 -4.1229 -4.1228 -4.0332 -4.0332 -4.0035 -4.0033 -3.8745 -3.8744 -3.4479 -3.4477 -3.2948 -3.2947 -3.2248 -3.2247 -3.0157 -3.0156 -2.8193 -2.8191 -2.7119 -2.7117 -2.1311 -2.1308 -2.0116 -2.0115 -1.7997 -1.7992 -1.1071 -1.1064 -0.8041 -0.8037 -0.7373 -0.7368 -0.6897 -0.6897 -0.2262 -0.2259 0.0699 0.0701 0.7667 0.7669 0.9574 0.9576 1.5460 1.5464 k =-0.1667 0.3667-0.1585 ( 53262 PWs) bands (ev): -19.7690 -19.7657 -19.5683 -19.5671 -19.3214 -19.3193 -19.2067 -19.2057 -13.4516 -13.4279 -13.3459 -13.2970 -12.7426 -12.6394 -12.6310 -12.5778 -11.6170 -11.5089 -11.4699 -11.4661 -8.4188 -8.3617 -8.2644 -8.2146 -7.6438 -7.6124 -6.5538 -6.5230 -6.1919 -6.1775 -6.1326 -6.1242 -5.8924 -5.8673 -5.7454 -5.7358 -5.2633 -5.1939 -4.9214 -4.8198 -4.7989 -4.7314 -4.5850 -4.5154 -4.2362 -4.1935 -4.1236 -4.0812 -4.0309 -3.9547 -3.9157 -3.9038 -3.8458 -3.8187 -3.4997 -3.4030 -3.3518 -3.2458 -3.2127 -3.2096 -3.1127 -3.0660 -2.8126 -2.7849 -2.7186 -2.7094 -2.3387 -2.3326 -2.1554 -2.1417 -1.8064 -1.7828 -1.0131 -1.0054 -0.8753 -0.8698 -0.7823 -0.7665 -0.7383 -0.7307 -0.3787 -0.3449 -0.0234 0.0929 0.3206 0.3291 0.9511 0.9635 1.5254 1.5356 k =-0.1667 0.3667 0.4492 ( 53271 PWs) bands (ev): -19.7675 -19.7671 -19.5683 -19.5671 -19.3211 -19.3196 -19.2063 -19.2061 -13.4596 -13.4208 -13.3323 -13.3109 -12.7066 -12.6769 -12.6300 -12.5797 -11.5826 -11.5202 -11.4928 -11.4638 -8.3894 -8.3582 -8.2849 -8.2306 -7.6301 -7.6204 -6.5561 -6.5259 -6.1885 -6.1817 -6.1315 -6.1230 -5.8919 -5.8610 -5.7549 -5.7364 -5.2739 -5.1798 -4.8993 -4.8341 -4.8002 -4.7291 -4.5760 -4.5300 -4.2158 -4.1675 -4.1196 -4.1072 -4.0287 -3.9917 -3.9262 -3.8860 -3.8472 -3.8301 -3.4868 -3.4210 -3.3156 -3.2899 -3.2067 -3.1836 -3.1107 -3.0686 -2.8092 -2.7934 -2.7150 -2.7128 -2.3410 -2.3265 -2.1508 -2.1483 -1.8020 -1.7856 -1.0129 -1.0068 -0.8755 -0.8704 -0.7860 -0.7729 -0.7388 -0.7229 -0.3677 -0.3593 0.0045 0.0722 0.3178 0.3318 0.9480 0.9654 1.5223 1.5369 k =-0.1667 0.3667 0.1453 ( 53240 PWs) bands (ev): -19.7689 -19.7657 -19.5688 -19.5666 -19.3206 -19.3201 -19.2067 -19.2056 -13.4612 -13.4001 -13.3717 -13.2907 -12.7268 -12.6497 -12.6089 -12.6076 -11.5862 -11.5160 -11.4892 -11.4680 -8.3995 -8.3491 -8.2642 -8.2502 -7.6461 -7.6066 -6.5689 -6.5072 -6.1902 -6.1802 -6.1329 -6.1228 -5.8822 -5.8699 -5.7573 -5.7332 -5.3012 -5.1238 -4.9424 -4.8734 -4.7481 -4.6981 -4.6319 -4.5155 -4.2316 -4.1623 -4.1159 -4.1010 -4.0511 -3.9677 -3.9305 -3.8921 -3.8341 -3.8184 -3.4815 -3.4186 -3.3379 -3.2627 -3.2211 -3.1936 -3.0899 -3.0856 -2.8134 -2.7891 -2.7176 -2.7088 -2.3449 -2.3249 -2.1548 -2.1437 -1.8029 -1.7860 -1.0161 -1.0024 -0.8780 -0.8674 -0.7774 -0.7675 -0.7404 -0.7325 -0.3776 -0.3507 0.0134 0.0623 0.3135 0.3353 0.9433 0.9726 1.5248 1.5341 k = 0.5000 0.3667-0.1322 ( 53219 PWs) bands (ev): -19.7675 -19.7671 -19.5684 -19.5671 -19.3212 -19.3196 -19.2062 -19.2060 -13.4585 -13.4189 -13.3346 -13.3127 -12.7198 -12.6846 -12.6139 -12.5699 -11.5522 -11.5284 -11.5021 -11.4839 -8.4075 -8.3514 -8.2577 -8.2362 -7.6319 -7.6217 -6.5546 -6.5234 -6.1883 -6.1832 -6.1317 -6.1253 -5.8869 -5.8552 -5.7581 -5.7458 -5.2737 -5.1781 -4.9012 -4.8353 -4.7984 -4.7230 -4.5994 -4.5485 -4.2283 -4.1829 -4.1030 -4.0727 -4.0330 -4.0102 -3.9165 -3.8952 -3.8371 -3.8122 -3.4258 -3.4096 -3.3082 -3.3025 -3.2503 -3.2124 -3.1093 -3.0757 -2.8066 -2.7934 -2.7128 -2.7097 -2.3429 -2.3298 -2.1477 -2.1442 -1.7937 -1.7803 -1.0129 -1.0069 -0.8759 -0.8708 -0.7769 -0.7708 -0.7394 -0.7288 -0.3665 -0.3584 -0.0066 0.0604 0.3187 0.3326 0.9484 0.9663 1.5263 1.5393 ------ SPIN DOWN ---------- k = 0.1667 0.3667 0.1585 ( 53262 PWs) bands (ev): -19.6560 -19.6525 -19.4567 -19.4555 -19.2039 -19.2018 -19.0817 -19.0806 -13.4236 -13.4005 -13.3184 -13.2692 -12.7151 -12.6127 -12.6009 -12.5490 -11.6044 -11.4960 -11.4568 -11.4525 -8.3930 -8.3310 -8.2168 -8.1710 -7.5324 -7.5001 -6.4836 -6.4518 -6.0616 -6.0516 -5.8508 -5.8262 -5.7676 -5.7445 -5.6931 -5.6843 -5.2491 -5.1799 -4.8992 -4.8076 -4.7873 -4.7234 -4.5689 -4.5053 -4.2151 -4.1621 -4.1097 -4.0492 -3.9923 -3.9396 -3.8225 -3.7902 -3.7399 -3.7088 -3.4149 -3.3125 -3.3000 -3.1914 -3.1617 -3.1517 -3.0601 -3.0168 -2.7644 -2.7343 -2.5990 -2.5814 -2.2702 -2.2664 -1.8890 -1.8684 -0.6300 -0.6179 -0.6138 -0.6017 -0.5505 -0.5343 -0.4101 -0.4092 -0.2366 -0.2310 -0.1844 -0.1573 0.1818 0.2949 0.5082 0.5142 1.1161 1.1272 3.2809 3.2893 k = 0.1667 0.3667-0.4492 ( 53271 PWs) bands (ev): -19.6545 -19.6540 -19.4568 -19.4555 -19.2037 -19.2020 -19.0812 -19.0810 -13.4321 -13.3930 -13.3046 -13.2834 -12.6794 -12.6481 -12.6018 -12.5509 -11.5697 -11.5068 -11.4798 -11.4504 -8.3660 -8.3308 -8.2345 -8.1839 -7.5186 -7.5084 -6.4860 -6.4548 -6.0599 -6.0553 -5.8494 -5.8146 -5.7626 -5.7454 -5.7021 -5.6912 -5.2598 -5.1647 -4.8830 -4.8192 -4.7905 -4.7186 -4.5623 -4.5204 -4.1900 -4.1390 -4.0909 -4.0745 -4.0032 -3.9753 -3.8243 -3.8027 -3.7282 -3.7187 -3.3966 -3.3217 -3.2695 -3.2295 -3.1536 -3.1325 -3.0614 -3.0256 -2.7577 -2.7394 -2.5956 -2.5862 -2.2750 -2.2588 -1.8819 -1.8752 -0.6259 -0.6247 -0.6104 -0.6044 -0.5466 -0.5408 -0.4137 -0.4047 -0.2347 -0.2295 -0.1768 -0.1707 0.2071 0.2745 0.5059 0.5156 1.1134 1.1290 3.2776 3.2913 k = 0.1667 0.3667-0.1453 ( 53240 PWs) bands (ev): -19.6560 -19.6525 -19.4573 -19.4550 -19.2031 -19.2026 -19.0817 -19.0805 -13.4333 -13.3729 -13.3438 -13.2631 -12.6990 -12.6218 -12.5827 -12.5765 -11.5733 -11.5028 -11.4760 -11.4547 -8.3729 -8.3244 -8.2159 -8.2021 -7.5351 -7.4942 -6.4993 -6.4356 -6.0595 -6.0523 -5.8545 -5.8254 -5.7604 -5.7263 -5.7128 -5.6902 -5.2875 -5.1094 -4.9196 -4.8608 -4.7332 -4.6899 -4.6227 -4.5066 -4.2001 -4.1426 -4.0963 -4.0697 -4.0146 -3.9499 -3.8279 -3.7763 -3.7355 -3.7149 -3.3875 -3.3369 -3.2750 -3.2211 -3.1623 -3.1361 -3.0451 -3.0364 -2.7645 -2.7345 -2.5942 -2.5860 -2.2771 -2.2583 -1.8863 -1.8720 -0.6286 -0.6211 -0.6073 -0.6051 -0.5532 -0.5314 -0.4146 -0.4056 -0.2383 -0.2283 -0.1861 -0.1603 0.2174 0.2630 0.5033 0.5188 1.1085 1.1350 3.2807 3.2884 k = 0.1667-1.1002 0.1585 ( 53194 PWs) bands (ev): -19.5726 -19.5721 -19.5159 -19.5154 -19.1357 -19.1356 -19.1342 -19.1341 -13.4670 -13.4669 -13.3297 -13.3295 -12.6860 -12.6857 -12.5976 -12.5973 -11.5087 -11.5085 -11.4462 -11.4460 -8.3491 -8.3489 -8.1796 -8.1794 -7.4074 -7.4072 -6.3749 -6.3747 -5.9672 -5.9671 -5.8944 -5.8943 -5.7865 -5.7864 -5.7487 -5.7485 -5.3627 -5.3624 -4.9967 -4.9964 -4.9227 -4.9226 -4.7164 -4.7161 -4.1856 -4.1854 -4.1459 -4.1458 -3.9998 -3.9998 -3.8450 -3.8449 -3.8047 -3.8045 -3.3276 -3.3275 -3.2390 -3.2389 -3.2055 -3.2053 -3.0057 -3.0056 -2.7600 -2.7598 -2.5881 -2.5878 -1.9614 -1.9614 -1.8467 -1.8464 -0.6881 -0.6876 -0.5880 -0.5877 -0.5200 -0.5199 -0.3720 -0.3713 -0.2020 -0.2015 0.1556 0.1560 0.2603 0.2605 0.8000 0.8001 1.1588 1.1589 3.2928 3.2932 k = 0.1667-1.1002-0.4492 ( 53170 PWs) bands (ev): -19.5726 -19.5721 -19.5159 -19.5154 -19.1354 -19.1354 -19.1345 -19.1344 -13.4673 -13.4671 -13.3298 -13.3296 -12.6781 -12.6777 -12.6057 -12.6053 -11.5020 -11.5018 -11.4525 -11.4523 -8.3457 -8.3454 -8.1830 -8.1828 -7.4113 -7.4111 -6.3627 -6.3625 -5.9637 -5.9635 -5.8807 -5.8806 -5.8074 -5.8073 -5.7499 -5.7497 -5.3608 -5.3606 -4.9957 -4.9953 -4.9502 -4.9501 -4.7140 -4.7137 -4.2149 -4.2147 -4.0820 -4.0819 -3.9786 -3.9785 -3.8623 -3.8621 -3.8176 -3.8174 -3.3224 -3.3223 -3.2536 -3.2535 -3.2039 -3.2038 -2.9938 -2.9937 -2.7777 -2.7773 -2.5825 -2.5822 -1.9600 -1.9599 -1.8472 -1.8469 -0.6943 -0.6939 -0.5827 -0.5824 -0.5198 -0.5197 -0.3706 -0.3700 -0.2019 -0.2014 0.1562 0.1566 0.2586 0.2588 0.8014 0.8015 1.1566 1.1567 3.2940 3.2945 k = 0.1667-1.1002-0.1453 ( 53228 PWs) bands (ev): -19.5726 -19.5721 -19.5159 -19.5154 -19.1354 -19.1354 -19.1345 -19.1344 -13.4666 -13.4664 -13.3306 -13.3304 -12.6792 -12.6789 -12.6045 -12.6041 -11.5028 -11.5026 -11.4516 -11.4513 -8.3477 -8.3475 -8.1814 -8.1812 -7.4077 -7.4075 -6.3717 -6.3715 -5.9671 -5.9669 -5.8810 -5.8809 -5.8012 -5.8011 -5.7498 -5.7496 -5.3728 -5.3725 -4.9953 -4.9949 -4.9121 -4.9119 -4.7185 -4.7182 -4.2214 -4.2212 -4.0689 -4.0687 -4.0249 -4.0248 -3.8705 -3.8703 -3.7981 -3.7979 -3.3044 -3.3043 -3.2620 -3.2618 -3.2096 -3.2096 -2.9998 -2.9996 -2.7583 -2.7581 -2.5902 -2.5900 -1.9606 -1.9605 -1.8469 -1.8466 -0.6881 -0.6877 -0.5867 -0.5864 -0.5222 -0.5221 -0.3709 -0.3703 -0.2021 -0.2017 0.1555 0.1559 0.2610 0.2613 0.7992 0.7993 1.1591 1.1592 3.2936 3.2941 k =-0.5000 0.3667 0.1322 ( 53219 PWs) bands (ev): -19.6544 -19.6540 -19.4568 -19.4555 -19.2037 -19.2021 -19.0812 -19.0810 -13.4310 -13.3912 -13.3068 -13.2850 -12.6926 -12.6564 -12.5851 -12.5409 -11.5390 -11.5156 -11.4887 -11.4708 -8.3819 -8.3270 -8.2067 -8.1889 -7.5204 -7.5101 -6.4844 -6.4519 -6.0574 -6.0566 -5.8431 -5.8132 -5.7673 -5.7612 -5.7017 -5.6912 -5.2593 -5.1623 -4.8829 -4.8219 -4.7827 -4.7127 -4.5803 -4.5358 -4.2088 -4.1598 -4.0729 -4.0582 -3.9946 -3.9806 -3.8123 -3.7911 -3.7323 -3.7158 -3.3361 -3.3212 -3.2522 -3.2409 -3.1934 -3.1584 -3.0598 -3.0338 -2.7567 -2.7415 -2.5937 -2.5849 -2.2752 -2.2597 -1.8790 -1.8733 -0.6206 -0.6167 -0.6138 -0.6067 -0.5423 -0.5369 -0.4142 -0.4057 -0.2355 -0.2305 -0.1738 -0.1689 0.1970 0.2626 0.5074 0.5171 1.1144 1.1301 3.2774 3.2916 k =-0.5000 0.3667-0.4756 ( 53244 PWs) bands (ev): -19.6544 -19.6540 -19.4574 -19.4549 -19.2045 -19.2013 -19.0813 -19.0809 -13.4469 -13.3530 -13.3352 -13.2776 -12.7098 -12.6365 -12.6081 -12.5186 -11.5628 -11.5401 -11.4598 -11.4541 -8.4134 -8.3147 -8.1935 -8.1803 -7.5242 -7.5048 -6.5039 -6.4408 -6.0586 -6.0576 -5.8604 -5.8088 -5.7458 -5.7453 -5.7165 -5.6958 -5.2935 -5.0854 -4.9117 -4.8649 -4.7534 -4.6974 -4.6110 -4.5251 -4.2334 -4.1297 -4.0935 -4.0224 -4.0018 -3.9860 -3.8239 -3.7743 -3.7289 -3.7233 -3.3541 -3.3168 -3.2528 -3.2297 -3.2113 -3.1459 -3.0665 -3.0168 -2.7634 -2.7402 -2.5969 -2.5811 -2.2825 -2.2515 -1.8815 -1.8699 -0.6246 -0.6212 -0.6079 -0.6069 -0.5472 -0.5362 -0.4171 -0.3995 -0.2365 -0.2265 -0.1749 -0.1687 0.1640 0.2951 0.5021 0.5208 1.1065 1.1374 3.2712 3.2986 k =-0.5000-1.1002 0.1322 ( 53184 PWs) bands (ev): -19.5726 -19.5721 -19.5159 -19.5154 -19.1354 -19.1353 -19.1345 -19.1344 -13.4710 -13.4708 -13.3258 -13.3256 -12.6658 -12.6655 -12.6187 -12.6184 -11.4880 -11.4879 -11.4662 -11.4661 -8.3212 -8.3210 -8.2101 -8.2098 -7.4105 -7.4103 -6.3714 -6.3713 -5.9618 -5.9616 -5.8901 -5.8900 -5.7909 -5.7908 -5.7350 -5.7348 -5.3700 -5.3698 -4.9893 -4.9890 -4.9282 -4.9281 -4.7417 -4.7414 -4.1848 -4.1845 -4.0966 -4.0965 -4.0022 -4.0019 -3.8731 -3.8729 -3.8174 -3.8172 -3.3460 -3.3458 -3.2526 -3.2526 -3.1999 -3.1997 -2.9701 -2.9699 -2.7426 -2.7424 -2.6053 -2.6051 -1.9617 -1.9616 -1.8470 -1.8467 -0.6840 -0.6836 -0.6002 -0.5999 -0.5217 -0.5216 -0.3713 -0.3707 -0.2023 -0.2018 0.1564 0.1568 0.2692 0.2695 0.7999 0.8000 1.1592 1.1593 3.2931 3.2936 k =-0.5000-1.1002-0.4756 ( 53192 PWs) bands (ev): -19.5726 -19.5721 -19.5158 -19.5154 -19.1357 -19.1356 -19.1342 -19.1342 -13.4721 -13.4719 -13.3241 -13.3239 -12.6742 -12.6740 -12.6103 -12.6100 -11.4971 -11.4971 -11.4576 -11.4576 -8.3205 -8.3203 -8.2099 -8.2097 -7.4146 -7.4144 -6.3593 -6.3591 -5.9614 -5.9612 -5.8981 -5.8980 -5.7856 -5.7855 -5.7333 -5.7331 -5.3802 -5.3800 -4.9807 -4.9806 -4.9649 -4.9645 -4.7088 -4.7085 -4.1979 -4.1977 -4.0928 -4.0926 -3.9978 -3.9977 -3.8449 -3.8446 -3.8397 -3.8397 -3.3603 -3.3601 -3.2509 -3.2508 -3.1772 -3.1770 -2.9807 -2.9806 -2.7458 -2.7456 -2.6052 -2.6052 -1.9641 -1.9641 -1.8440 -1.8437 -0.6854 -0.6850 -0.6012 -0.6010 -0.5181 -0.5180 -0.3725 -0.3718 -0.2026 -0.2022 0.1559 0.1563 0.2700 0.2702 0.8006 0.8006 1.1574 1.1575 3.2927 3.2932 k =-0.1667 0.3667-0.1585 ( 53262 PWs) bands (ev): -19.6560 -19.6525 -19.4567 -19.4555 -19.2039 -19.2018 -19.0816 -19.0806 -13.4236 -13.4006 -13.3184 -13.2693 -12.7151 -12.6124 -12.6012 -12.5490 -11.6044 -11.4960 -11.4567 -11.4526 -8.3931 -8.3309 -8.2167 -8.1711 -7.5324 -7.5001 -6.4836 -6.4518 -6.0617 -6.0514 -5.8507 -5.8263 -5.7677 -5.7446 -5.6931 -5.6843 -5.2491 -5.1798 -4.8991 -4.8078 -4.7873 -4.7233 -4.5688 -4.5054 -4.2150 -4.1623 -4.1099 -4.0492 -3.9923 -3.9395 -3.8224 -3.7902 -3.7399 -3.7089 -3.4148 -3.3126 -3.3001 -3.1913 -3.1617 -3.1518 -3.0601 -3.0168 -2.7644 -2.7343 -2.5991 -2.5813 -2.2702 -2.2664 -1.8889 -1.8684 -0.6299 -0.6180 -0.6137 -0.6019 -0.5505 -0.5342 -0.4107 -0.4086 -0.2364 -0.2312 -0.1844 -0.1572 0.1817 0.2949 0.5083 0.5142 1.1161 1.1272 3.2812 3.2890 k =-0.1667 0.3667 0.4492 ( 53271 PWs) bands (ev): -19.6544 -19.6541 -19.4568 -19.4555 -19.2037 -19.2020 -19.0812 -19.0810 -13.4321 -13.3930 -13.3045 -13.2834 -12.6794 -12.6481 -12.6018 -12.5509 -11.5697 -11.5069 -11.4797 -11.4505 -8.3661 -8.3308 -8.2343 -8.1841 -7.5184 -7.5085 -6.4860 -6.4548 -6.0601 -6.0551 -5.8494 -5.8147 -5.7626 -5.7454 -5.7022 -5.6911 -5.2598 -5.1647 -4.8829 -4.8194 -4.7905 -4.7185 -4.5621 -4.5206 -4.1898 -4.1393 -4.0909 -4.0747 -4.0032 -3.9752 -3.8242 -3.8028 -3.7283 -3.7186 -3.3965 -3.3218 -3.2696 -3.2295 -3.1536 -3.1325 -3.0614 -3.0256 -2.7577 -2.7395 -2.5957 -2.5861 -2.2750 -2.2588 -1.8818 -1.8754 -0.6257 -0.6248 -0.6106 -0.6044 -0.5469 -0.5406 -0.4136 -0.4047 -0.2346 -0.2296 -0.1767 -0.1708 0.2070 0.2746 0.5058 0.5157 1.1134 1.1290 3.2777 3.2912 k =-0.1667 0.3667 0.1453 ( 53240 PWs) bands (ev): -19.6560 -19.6525 -19.4573 -19.4550 -19.2031 -19.2026 -19.0817 -19.0805 -13.4333 -13.3730 -13.3438 -13.2631 -12.6990 -12.6218 -12.5827 -12.5766 -11.5733 -11.5027 -11.4761 -11.4547 -8.3730 -8.3241 -8.2158 -8.2022 -7.5350 -7.4942 -6.4993 -6.4356 -6.0595 -6.0523 -5.8545 -5.8254 -5.7603 -5.7264 -5.7128 -5.6902 -5.2875 -5.1093 -4.9194 -4.8610 -4.7333 -4.6898 -4.6226 -4.5066 -4.1999 -4.1429 -4.0964 -4.0696 -4.0146 -3.9498 -3.8280 -3.7761 -3.7354 -3.7151 -3.3875 -3.3369 -3.2750 -3.2211 -3.1623 -3.1362 -3.0450 -3.0365 -2.7645 -2.7346 -2.5942 -2.5859 -2.2771 -2.2583 -1.8864 -1.8720 -0.6284 -0.6211 -0.6074 -0.6051 -0.5532 -0.5313 -0.4147 -0.4055 -0.2382 -0.2283 -0.1861 -0.1604 0.2175 0.2630 0.5033 0.5188 1.1085 1.1350 3.2808 3.2883 k = 0.5000 0.3667-0.1322 ( 53219 PWs) bands (ev): -19.6544 -19.6540 -19.4568 -19.4555 -19.2037 -19.2021 -19.0812 -19.0810 -13.4310 -13.3912 -13.3068 -13.2851 -12.6926 -12.6564 -12.5852 -12.5408 -11.5390 -11.5156 -11.4887 -11.4708 -8.3819 -8.3269 -8.2069 -8.1888 -7.5204 -7.5100 -6.4843 -6.4520 -6.0576 -6.0565 -5.8431 -5.8132 -5.7674 -5.7611 -5.7016 -5.6912 -5.2593 -5.1624 -4.8830 -4.8219 -4.7828 -4.7127 -4.5801 -4.5359 -4.2088 -4.1599 -4.0726 -4.0586 -3.9945 -3.9806 -3.8124 -3.7910 -3.7321 -3.7161 -3.3360 -3.3212 -3.2524 -3.2408 -3.1934 -3.1584 -3.0598 -3.0338 -2.7568 -2.7414 -2.5937 -2.5849 -2.2752 -2.2596 -1.8791 -1.8732 -0.6206 -0.6165 -0.6140 -0.6067 -0.5422 -0.5370 -0.4143 -0.4057 -0.2354 -0.2306 -0.1739 -0.1688 0.1971 0.2625 0.5073 0.5172 1.1144 1.1301 3.2775 3.2915 highest occupied, lowest unoccupied level (ev): 1.5520 3.2712 ! total energy = -693.25446004 Ry Harris-Foulkes estimate = -693.25446042 Ry estimated scf accuracy < 0.00000047 Ry The total energy is the sum of the following terms: one-electron contribution = -722.28898280 Ry hartree contribution = 436.54056112 Ry xc contribution = -177.41229439 Ry ewald contribution = -230.09374399 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell convergence has been achieved in 19 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.02247632 -0.00694768 0.01626616 atom 3 type 3 force = 0.02778739 -0.01280694 -0.00744854 atom 4 type 2 force = 0.07737985 -0.18828436 0.12625102 atom 5 type 4 force = -0.08462549 0.21239034 -0.14331866 atom 6 type 2 force = -0.10764640 -0.08086130 0.12315210 atom 7 type 4 force = 0.12137919 -0.13814174 -0.07908108 atom 8 type 4 force = 0.11348716 0.15028072 0.07792806 atom 9 type 4 force = -0.11953057 0.07949628 -0.13924764 atom 10 type 2 force = 0.00464380 -0.00213031 -0.00067622 atom 11 type 2 force = 0.15759641 -0.08372378 -0.04120257 atom 12 type 4 force = 0.02254366 0.14247020 0.14258273 atom 13 type 4 force = -0.13106844 -0.13937557 0.06348683 atom 14 type 4 force = -0.06373484 0.09022986 -0.16938062 atom 15 type 2 force = -0.01451398 0.00156819 0.00144673 atom 16 type 3 force = 0.02247632 0.00694768 -0.01626616 atom 17 type 3 force = -0.02778739 0.01280694 0.00744854 atom 18 type 2 force = -0.07737985 0.18828436 -0.12625102 atom 19 type 4 force = 0.08462549 -0.21239034 0.14331866 atom 20 type 2 force = 0.10764640 0.08086130 -0.12315210 atom 21 type 4 force = -0.12137919 0.13814174 0.07908108 atom 22 type 4 force = -0.11348716 -0.15028072 -0.07792806 atom 23 type 4 force = 0.11953057 -0.07949628 0.13924764 atom 24 type 2 force = -0.00464380 0.00213031 0.00067622 atom 25 type 2 force = -0.15759641 0.08372378 0.04120257 atom 26 type 4 force = -0.02254366 -0.14247020 -0.14258273 atom 27 type 4 force = 0.13106844 0.13937557 -0.06348683 atom 28 type 4 force = 0.06373484 -0.09022986 0.16938062 atom 29 type 2 force = 0.01451398 -0.00156819 -0.00144673 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = 0.02247374 -0.00692306 -0.01604703 atom 32 type 3 force = -0.02775483 -0.01287504 0.00718856 atom 33 type 2 force = -0.07730979 -0.18823187 -0.12629167 atom 34 type 4 force = 0.08463329 0.21238918 0.14331927 atom 35 type 2 force = 0.10768410 -0.08088964 -0.12320018 atom 36 type 4 force = -0.12137149 -0.13812586 0.07908755 atom 37 type 4 force = -0.11348584 0.15027658 -0.07791660 atom 38 type 4 force = 0.11951709 0.07948982 0.13924178 atom 39 type 2 force = -0.00463017 -0.00215086 0.00070257 atom 40 type 2 force = -0.15761997 -0.08374779 0.04091650 atom 41 type 4 force = -0.02255312 0.14250458 -0.14261926 atom 42 type 4 force = 0.13109359 -0.13942000 -0.06350300 atom 43 type 4 force = 0.06374027 0.09024156 0.16941245 atom 44 type 2 force = 0.01446838 0.00153438 -0.00149734 atom 45 type 3 force = -0.02247374 0.00692306 0.01604703 atom 46 type 3 force = 0.02775483 0.01287504 -0.00718856 atom 47 type 2 force = 0.07730979 0.18823187 0.12629167 atom 48 type 4 force = -0.08463329 -0.21238918 -0.14331927 atom 49 type 2 force = -0.10768410 0.08088964 0.12320018 atom 50 type 4 force = 0.12137149 0.13812586 -0.07908755 atom 51 type 4 force = 0.11348584 -0.15027658 0.07791660 atom 52 type 4 force = -0.11951709 -0.07948982 -0.13924178 atom 53 type 2 force = 0.00463017 0.00215086 -0.00070257 atom 54 type 2 force = 0.15761997 0.08374779 -0.04091650 atom 55 type 4 force = 0.02255312 -0.14250458 0.14261926 atom 56 type 4 force = -0.13109359 0.13942000 0.06350300 atom 57 type 4 force = -0.06374027 -0.09024156 -0.16941245 atom 58 type 2 force = -0.01446838 -0.00153438 0.00149734 Total force = 1.331699 Total SCF correction = 0.000745 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 181.47 0.00094530 -0.00000004 0.00026912 139.06 -0.01 39.59 -0.00000004 0.00152711 -0.00000002 -0.01 224.65 -0.00 0.00026912 -0.00000002 0.00122831 39.59 -0.00 180.69 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -693.2544600441 Ry new trust radius = 0.4639106934 bohr new conv_thr = 0.0000010000 Ry new unit-cell volume = 4043.15515 a.u.^3 ( 599.13377 Ang^3 ) density = 1.45098 g/cm^3 CELL_PARAMETERS (angstrom) 10.557745329 -0.000009670 0.069392263 -0.000004395 4.866458294 -0.000002609 -0.381550861 -0.000005877 11.658594689 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.457082047 0.986980055 11.655125891 O 0.374555263 0.957003778 10.093531886 C 9.124320808 2.448517437 9.932316223 H 8.733548946 3.452140603 9.269634472 C 0.584928058 2.603897985 8.433187349 H 1.299245390 1.864845846 7.915947052 H 1.270638265 3.479829906 8.794346498 H -0.039083261 3.069633421 7.578142991 C 8.205866165 2.032022636 10.863406325 C 6.929512557 2.669961968 11.067301909 H 7.336662524 3.509603212 0.221605576 H 6.109096877 1.942511722 11.419864433 H 6.488879061 3.193777851 10.135073476 C -0.191633628 2.008757334 9.488167549 O 1.719108026 3.879462692 0.072858453 O 9.801634811 3.909438969 1.634452468 C 1.051869265 2.417925310 1.795668131 H 1.442641127 1.414302144 2.458349872 C 9.591262016 2.262544762 3.294796995 H 8.876944683 3.001596901 3.812037303 H 8.905551809 1.386612841 2.933637846 H 10.215273345 1.796809326 4.149841364 C 1.970323909 2.834420112 0.864578019 C 3.246677516 2.196480779 0.660682435 H 2.839527550 1.356839535 11.506378778 H 4.067093197 2.923931026 0.308119922 H 3.687311013 1.672664896 1.592910868 C 10.367823702 2.857685414 2.239816805 Cu 5.088095042 2.433221374 5.863992172 O 6.807205063 3.420227282 5.936971688 O 4.332003903 3.390193325 7.428912275 C 6.140006479 0.015321062 7.659640978 H 6.530742939 1.018913335 8.322343918 C 4.121636068 0.170649689 9.089373255 H 3.407299609 4.298080888 9.606641374 H 3.435904771 1.046596543 8.728245497 H 4.745618972 0.636395098 9.944439953 C 7.058427150 4.465243751 6.728585050 C 8.334762743 0.236720776 6.524520844 H 8.309170638 1.076389131 5.711757747 H 9.155202683 4.375716485 6.172103891 H 8.775412118 0.760554479 7.456922227 C 4.898149300 4.441964035 8.034389403 O 3.368985021 1.446215465 5.791012657 O 5.844186171 1.476249422 4.299072079 C 4.036183595 4.851121685 4.068343366 H 3.645447134 3.847529412 3.405640426 C 6.054554016 4.695793058 2.638611100 H 6.768890464 0.568361859 2.121342970 H 6.740285302 3.819846204 2.999738847 H 5.430571102 4.230047650 1.783544402 C 3.117762924 0.401198996 4.999399305 C 1.841427331 4.629721971 5.203463500 H 1.867019436 3.790053616 6.016226597 H 1.020987391 0.490726262 5.555880463 H 1.400777956 4.105888268 4.271062128 C 5.278040784 0.424478712 3.693594951 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 192.26907, renormalised to 178.00000 total cpu time spent up to now is 680.8 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 19.0 total cpu time spent up to now is 810.7 secs total energy = -486.62570643 Ry Harris-Foulkes estimate = -659.86663584 Ry estimated scf accuracy < 222.62931018 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.03 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.9 total cpu time spent up to now is 896.5 secs total energy = -574.26135612 Ry Harris-Foulkes estimate = -1087.38101398 Ry estimated scf accuracy < 1643.72620526 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 total cpu time spent up to now is 957.2 secs total energy = -701.94257133 Ry Harris-Foulkes estimate = -733.93022048 Ry estimated scf accuracy < 135.35762671 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.06 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 992.8 secs total energy = -703.12213488 Ry Harris-Foulkes estimate = -710.08760786 Ry estimated scf accuracy < 45.61054054 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.04 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 1012.4 secs total energy = -700.15398132 Ry Harris-Foulkes estimate = -704.37017425 Ry estimated scf accuracy < 32.76975228 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.09 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.4 total cpu time spent up to now is 1029.9 secs total energy = -697.84342636 Ry Harris-Foulkes estimate = -700.54063993 Ry estimated scf accuracy < 23.76106933 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.11 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 1048.4 secs total energy = -696.52863242 Ry Harris-Foulkes estimate = -698.18557252 Ry estimated scf accuracy < 15.00771439 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.29 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.43E-03, avg # of iterations = 1.1 total cpu time spent up to now is 1065.6 secs total energy = -695.64447776 Ry Harris-Foulkes estimate = -696.65766833 Ry estimated scf accuracy < 11.03703082 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.21 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.20E-03, avg # of iterations = 1.8 total cpu time spent up to now is 1083.7 secs total energy = -694.63391833 Ry Harris-Foulkes estimate = -695.81922320 Ry estimated scf accuracy < 8.26381241 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.18 Bohr mag/cell iteration # 10 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.64E-03, avg # of iterations = 1.1 negative rho (up, down): 1.202E-04 1.083E-04 total cpu time spent up to now is 1100.9 secs total energy = -692.26995076 Ry Harris-Foulkes estimate = -694.76596565 Ry estimated scf accuracy < 5.14831305 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.14 Bohr mag/cell iteration # 11 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.89E-03, avg # of iterations = 4.8 negative rho (up, down): 3.933E-05 2.525E-05 total cpu time spent up to now is 1128.6 secs total energy = -693.75243945 Ry Harris-Foulkes estimate = -693.93271617 Ry estimated scf accuracy < 4.97326470 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.36 Bohr mag/cell iteration # 12 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.79E-03, avg # of iterations = 1.0 negative rho (up, down): 3.936E-05 2.961E-05 total cpu time spent up to now is 1145.7 secs total energy = -693.45025197 Ry Harris-Foulkes estimate = -693.81423265 Ry estimated scf accuracy < 4.54617416 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.49 Bohr mag/cell iteration # 13 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.55E-03, avg # of iterations = 1.3 negative rho (up, down): 3.370E-05 2.471E-05 total cpu time spent up to now is 1163.2 secs total energy = -693.40880097 Ry Harris-Foulkes estimate = -693.49707346 Ry estimated scf accuracy < 2.98442393 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.47 Bohr mag/cell iteration # 14 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.68E-03, avg # of iterations = 2.5 negative rho (up, down): 2.175E-05 1.254E-05 total cpu time spent up to now is 1182.1 secs total energy = -693.31005729 Ry Harris-Foulkes estimate = -693.43265952 Ry estimated scf accuracy < 2.44306563 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.46 Bohr mag/cell iteration # 15 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.37E-03, avg # of iterations = 4.8 total cpu time spent up to now is 1204.1 secs total energy = -693.25656491 Ry Harris-Foulkes estimate = -693.46725227 Ry estimated scf accuracy < 0.81832721 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.28 Bohr mag/cell iteration # 16 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.60E-04, avg # of iterations = 5.0 total cpu time spent up to now is 1230.5 secs total energy = -693.53474892 Ry Harris-Foulkes estimate = -693.62147035 Ry estimated scf accuracy < 1.04391761 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.27 Bohr mag/cell iteration # 17 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.60E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1247.6 secs total energy = -693.56277013 Ry Harris-Foulkes estimate = -693.56153728 Ry estimated scf accuracy < 0.15472761 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.31 Bohr mag/cell iteration # 18 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.69E-05, avg # of iterations = 2.2 total cpu time spent up to now is 1266.3 secs total energy = -693.57415230 Ry Harris-Foulkes estimate = -693.57155918 Ry estimated scf accuracy < 0.09855312 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.30 Bohr mag/cell iteration # 19 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.54E-05, avg # of iterations = 2.1 total cpu time spent up to now is 1284.9 secs total energy = -693.57677856 Ry Harris-Foulkes estimate = -693.57719330 Ry estimated scf accuracy < 0.06607601 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.30 Bohr mag/cell iteration # 20 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.71E-05, avg # of iterations = 1.7 total cpu time spent up to now is 1303.0 secs total energy = -693.58217715 Ry Harris-Foulkes estimate = -693.58169057 Ry estimated scf accuracy < 0.02503049 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.32 Bohr mag/cell iteration # 21 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.41E-05, avg # of iterations = 2.5 total cpu time spent up to now is 1322.2 secs total energy = -693.58434306 Ry Harris-Foulkes estimate = -693.58340905 Ry estimated scf accuracy < 0.01462363 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 22 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.22E-06, avg # of iterations = 1.6 total cpu time spent up to now is 1340.1 secs total energy = -693.58576888 Ry Harris-Foulkes estimate = -693.58510484 Ry estimated scf accuracy < 0.00728424 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 23 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.09E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1359.9 secs total energy = -693.58619059 Ry Harris-Foulkes estimate = -693.58631651 Ry estimated scf accuracy < 0.00266205 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 24 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.50E-06, avg # of iterations = 3.6 total cpu time spent up to now is 1385.8 secs total energy = -693.58723163 Ry Harris-Foulkes estimate = -693.58738116 Ry estimated scf accuracy < 0.00062298 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 25 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.50E-07, avg # of iterations = 3.7 total cpu time spent up to now is 1410.2 secs total energy = -693.58728656 Ry Harris-Foulkes estimate = -693.58732173 Ry estimated scf accuracy < 0.00012941 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 26 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.27E-08, avg # of iterations = 4.3 total cpu time spent up to now is 1441.1 secs total energy = -693.58731830 Ry Harris-Foulkes estimate = -693.58733017 Ry estimated scf accuracy < 0.00005193 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 27 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 4.0 total cpu time spent up to now is 1467.6 secs total energy = -693.58733179 Ry Harris-Foulkes estimate = -693.58732980 Ry estimated scf accuracy < 0.00000663 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 28 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.72E-09, avg # of iterations = 3.7 total cpu time spent up to now is 1498.8 secs total energy = -693.58733397 Ry Harris-Foulkes estimate = -693.58733407 Ry estimated scf accuracy < 0.00000286 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 29 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.61E-09, avg # of iterations = 3.9 Magnetic moment per site: atom: 1 charge: 8.5228 magn: 0.6349 constr: 0.0000 atom: 2 charge: 3.4046 magn: 0.0646 constr: 0.0000 atom: 3 charge: 3.4025 magn: 0.0655 constr: 0.0000 atom: 4 charge: 0.5969 magn: 0.0009 constr: 0.0000 atom: 5 charge: 0.3638 magn: -0.0003 constr: 0.0000 atom: 6 charge: 0.6039 magn: 0.0011 constr: 0.0000 atom: 7 charge: 0.4057 magn: 0.0000 constr: 0.0000 atom: 8 charge: 0.3907 magn: -0.0002 constr: 0.0000 atom: 9 charge: 0.4061 magn: 0.0004 constr: 0.0000 atom: 10 charge: 0.6098 magn: -0.0009 constr: 0.0000 atom: 11 charge: 0.6029 magn: 0.0011 constr: 0.0000 atom: 12 charge: 0.3915 magn: -0.0002 constr: 0.0000 atom: 13 charge: 0.4087 magn: 0.0000 constr: 0.0000 atom: 14 charge: 0.4059 magn: 0.0005 constr: 0.0000 atom: 15 charge: 0.6084 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.4046 magn: 0.0646 constr: 0.0000 atom: 17 charge: 3.4025 magn: 0.0655 constr: 0.0000 atom: 18 charge: 0.5969 magn: 0.0009 constr: 0.0000 atom: 19 charge: 0.3638 magn: -0.0003 constr: 0.0000 atom: 20 charge: 0.6039 magn: 0.0011 constr: 0.0000 atom: 21 charge: 0.4057 magn: 0.0000 constr: 0.0000 atom: 22 charge: 0.3907 magn: -0.0002 constr: 0.0000 atom: 23 charge: 0.4061 magn: 0.0004 constr: 0.0000 atom: 24 charge: 0.6098 magn: -0.0009 constr: 0.0000 atom: 25 charge: 0.6029 magn: 0.0011 constr: 0.0000 atom: 26 charge: 0.3915 magn: -0.0002 constr: 0.0000 atom: 27 charge: 0.4087 magn: 0.0000 constr: 0.0000 atom: 28 charge: 0.4059 magn: 0.0005 constr: 0.0000 atom: 29 charge: 0.6084 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5226 magn: 0.6346 constr: 0.0000 atom: 31 charge: 3.4046 magn: 0.0646 constr: 0.0000 atom: 32 charge: 3.4020 magn: 0.0655 constr: 0.0000 atom: 33 charge: 0.5966 magn: 0.0008 constr: 0.0000 atom: 34 charge: 0.3639 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6054 magn: 0.0011 constr: 0.0000 atom: 36 charge: 0.4059 magn: 0.0000 constr: 0.0000 atom: 37 charge: 0.3905 magn: -0.0002 constr: 0.0000 atom: 38 charge: 0.4061 magn: 0.0004 constr: 0.0000 atom: 39 charge: 0.6086 magn: -0.0009 constr: 0.0000 atom: 40 charge: 0.6025 magn: 0.0011 constr: 0.0000 atom: 41 charge: 0.3913 magn: -0.0002 constr: 0.0000 atom: 42 charge: 0.4081 magn: 0.0000 constr: 0.0000 atom: 43 charge: 0.4055 magn: 0.0005 constr: 0.0000 atom: 44 charge: 0.6099 magn: -0.0009 constr: 0.0000 atom: 45 charge: 3.4046 magn: 0.0646 constr: 0.0000 atom: 46 charge: 3.4020 magn: 0.0655 constr: 0.0000 atom: 47 charge: 0.5966 magn: 0.0008 constr: 0.0000 atom: 48 charge: 0.3639 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6054 magn: 0.0011 constr: 0.0000 atom: 50 charge: 0.4059 magn: 0.0000 constr: 0.0000 atom: 51 charge: 0.3905 magn: -0.0002 constr: 0.0000 atom: 52 charge: 0.4061 magn: 0.0004 constr: 0.0000 atom: 53 charge: 0.6086 magn: -0.0009 constr: 0.0000 atom: 54 charge: 0.6025 magn: 0.0011 constr: 0.0000 atom: 55 charge: 0.3913 magn: -0.0002 constr: 0.0000 atom: 56 charge: 0.4081 magn: 0.0000 constr: 0.0000 atom: 57 charge: 0.4055 magn: 0.0005 constr: 0.0000 atom: 58 charge: 0.6099 magn: -0.0009 constr: 0.0000 total cpu time spent up to now is 1527.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1618 0.3532 0.1527 ( 53262 PWs) bands (ev): -19.5705 -19.5676 -19.4035 -19.4023 -19.1333 -19.1311 -19.0338 -19.0329 -13.7467 -13.7280 -13.6586 -13.6279 -12.8272 -12.7710 -12.7419 -12.7228 -11.5206 -11.4179 -11.3973 -11.3891 -8.8653 -8.7840 -8.6953 -8.6727 -7.5149 -7.4563 -6.6682 -6.6160 -6.3551 -6.3505 -6.3181 -6.2957 -5.8659 -5.8206 -5.6010 -5.5488 -5.2452 -5.1733 -4.8656 -4.7546 -4.7360 -4.6829 -4.5897 -4.5276 -4.4778 -4.3932 -4.2691 -4.2100 -3.7635 -3.6476 -3.6326 -3.5761 -3.5380 -3.4266 -3.4015 -3.3111 -3.2650 -3.0738 -3.0376 -2.9892 -2.8789 -2.8349 -2.7132 -2.6865 -2.6635 -2.6483 -2.4074 -2.3979 -2.3767 -2.3482 -2.2147 -2.1656 -1.4648 -1.4608 -1.3151 -1.3123 -1.1610 -1.1568 -1.0681 -1.0550 -0.7880 -0.7726 -0.6478 -0.5892 -0.1915 -0.1843 0.3253 0.3300 0.7463 0.7553 k = 0.1657 0.3532-0.4369 ( 53271 PWs) bands (ev): -19.5695 -19.5686 -19.4037 -19.4020 -19.1331 -19.1313 -19.0336 -19.0331 -13.7509 -13.7240 -13.6539 -13.6325 -12.8037 -12.7935 -12.7510 -12.7157 -11.4916 -11.4427 -11.4075 -11.3832 -8.8298 -8.7703 -8.7361 -8.6845 -7.4908 -7.4741 -6.6688 -6.6170 -6.3584 -6.3491 -6.3082 -6.3036 -5.8743 -5.8166 -5.5910 -5.5636 -5.2388 -5.1677 -4.8511 -4.7879 -4.7569 -4.6777 -4.5399 -4.4984 -4.4681 -4.4366 -4.2827 -4.2045 -3.7595 -3.6637 -3.6150 -3.5733 -3.5212 -3.4836 -3.4182 -3.3432 -3.1397 -3.1223 -3.0295 -2.9964 -2.8939 -2.8044 -2.7292 -2.6967 -2.6681 -2.6415 -2.4002 -2.3960 -2.3877 -2.3483 -2.1926 -2.1746 -1.4668 -1.4625 -1.3152 -1.3123 -1.1666 -1.1566 -1.0649 -1.0574 -0.7862 -0.7759 -0.6366 -0.5980 -0.1874 -0.1841 0.3224 0.3306 0.7434 0.7564 k = 0.1638 0.3532-0.1421 ( 53240 PWs) bands (ev): -19.5705 -19.5675 -19.4039 -19.4018 -19.1325 -19.1320 -19.0339 -19.0327 -13.7564 -13.7018 -13.6828 -13.6204 -12.8229 -12.7635 -12.7505 -12.7269 -11.4976 -11.4343 -11.4022 -11.3908 -8.8337 -8.7706 -8.7168 -8.6996 -7.5172 -7.4473 -6.6924 -6.5913 -6.3597 -6.3451 -6.3205 -6.2938 -5.8651 -5.8208 -5.6109 -5.5518 -5.2665 -5.1128 -4.8856 -4.8257 -4.6965 -4.6278 -4.6108 -4.5255 -4.4488 -4.4301 -4.3111 -4.1781 -3.7229 -3.6763 -3.6549 -3.5650 -3.5258 -3.4613 -3.3985 -3.3329 -3.2172 -3.0750 -3.0321 -2.9890 -2.8776 -2.8298 -2.7122 -2.6861 -2.6788 -2.6491 -2.4059 -2.3928 -2.3743 -2.3649 -2.2037 -2.1684 -1.4651 -1.4606 -1.3161 -1.3104 -1.1599 -1.1566 -1.0673 -1.0562 -0.7935 -0.7699 -0.6275 -0.6082 -0.1919 -0.1845 0.3239 0.3337 0.7470 0.7525 k = 0.1618-1.0597 0.1527 ( 53194 PWs) bands (ev): -19.5047 -19.5038 -19.4501 -19.4492 -19.0794 -19.0791 -19.0749 -19.0745 -13.7987 -13.7984 -13.6558 -13.6556 -12.8324 -12.8324 -12.7519 -12.7519 -11.4362 -11.4360 -11.3858 -11.3856 -8.7594 -8.7592 -8.6835 -8.6833 -7.3616 -7.3613 -6.6120 -6.6118 -6.3342 -6.3341 -6.2382 -6.2380 -5.8650 -5.8649 -5.5884 -5.5884 -5.3526 -5.3524 -4.9339 -4.9336 -4.8363 -4.8362 -4.7521 -4.7519 -4.4984 -4.4983 -4.3613 -4.3612 -3.8020 -3.8019 -3.7165 -3.7163 -3.4809 -3.4806 -3.3462 -3.3458 -3.1568 -3.1566 -3.0997 -3.0996 -2.7000 -2.6999 -2.6770 -2.6768 -2.5178 -2.5175 -2.4001 -2.3997 -2.3785 -2.3781 -1.9476 -1.9472 -1.5521 -1.5513 -1.3118 -1.3111 -1.1434 -1.1428 -0.9844 -0.9838 -0.6322 -0.6320 -0.5659 -0.5653 0.1122 0.1126 0.3380 0.3384 0.7644 0.7648 k = 0.1657-1.0597-0.4369 ( 53170 PWs) bands (ev): -19.5047 -19.5038 -19.4501 -19.4492 -19.0794 -19.0790 -19.0749 -19.0745 -13.7989 -13.7987 -13.6557 -13.6554 -12.8299 -12.8299 -12.7544 -12.7544 -11.4328 -11.4326 -11.3892 -11.3889 -8.7541 -8.7539 -8.6889 -8.6887 -7.3660 -7.3656 -6.5995 -6.5992 -6.3363 -6.3362 -6.2355 -6.2353 -5.8626 -5.8625 -5.6107 -5.6106 -5.3447 -5.3445 -4.9203 -4.9200 -4.8485 -4.8484 -4.7620 -4.7617 -4.5044 -4.5043 -4.3486 -4.3484 -3.7746 -3.7745 -3.6898 -3.6896 -3.5471 -3.5468 -3.3535 -3.3530 -3.1543 -3.1540 -3.0659 -3.0658 -2.7114 -2.7112 -2.6719 -2.6718 -2.5440 -2.5437 -2.3887 -2.3881 -2.3621 -2.3616 -1.9535 -1.9530 -1.5549 -1.5540 -1.3119 -1.3112 -1.1434 -1.1428 -0.9822 -0.9815 -0.6295 -0.6294 -0.5706 -0.5700 0.1147 0.1151 0.3322 0.3326 0.7674 0.7677 k = 0.1638-1.0597-0.1421 ( 53228 PWs) bands (ev): -19.5047 -19.5038 -19.4501 -19.4492 -19.0794 -19.0790 -19.0750 -19.0745 -13.7986 -13.7983 -13.6560 -13.6557 -12.8306 -12.8306 -12.7537 -12.7537 -11.4336 -11.4334 -11.3883 -11.3881 -8.7557 -8.7555 -8.6876 -8.6874 -7.3612 -7.3608 -6.6097 -6.6095 -6.3347 -6.3346 -6.2375 -6.2373 -5.8654 -5.8653 -5.5920 -5.5919 -5.3696 -5.3694 -4.8982 -4.8977 -4.8487 -4.8485 -4.7315 -4.7314 -4.5324 -4.5322 -4.3510 -4.3509 -3.7900 -3.7899 -3.7135 -3.7133 -3.5345 -3.5343 -3.2937 -3.2932 -3.1767 -3.1765 -3.0991 -3.0990 -2.6977 -2.6975 -2.6747 -2.6743 -2.5328 -2.5324 -2.3848 -2.3843 -2.3749 -2.3746 -1.9550 -1.9546 -1.5486 -1.5477 -1.3118 -1.3111 -1.1447 -1.1441 -0.9848 -0.9841 -0.6309 -0.6308 -0.5671 -0.5665 0.1106 0.1110 0.3391 0.3395 0.7653 0.7656 k =-0.4893 0.3532 0.1314 ( 53219 PWs) bands (ev): -19.5694 -19.5686 -19.4037 -19.4021 -19.1331 -19.1313 -19.0335 -19.0330 -13.7509 -13.7240 -13.6540 -13.6326 -12.8087 -12.7973 -12.7440 -12.7126 -11.4628 -11.4396 -11.4234 -11.4026 -8.8612 -8.7763 -8.7021 -8.6732 -7.4887 -7.4739 -6.6754 -6.6261 -6.3554 -6.3469 -6.3105 -6.3056 -5.8467 -5.8056 -5.5955 -5.5900 -5.2407 -5.1642 -4.8417 -4.8231 -4.7407 -4.6469 -4.5739 -4.5073 -4.4842 -4.4470 -4.2606 -4.1902 -3.7580 -3.6932 -3.6127 -3.5698 -3.5656 -3.4761 -3.3367 -3.2832 -3.1735 -3.1344 -3.0461 -3.0086 -2.8842 -2.8084 -2.7128 -2.6970 -2.6671 -2.6502 -2.4080 -2.3942 -2.3877 -2.3582 -2.1936 -2.1697 -1.4657 -1.4637 -1.3157 -1.3126 -1.1609 -1.1542 -1.0607 -1.0590 -0.7827 -0.7757 -0.6426 -0.6039 -0.1909 -0.1858 0.3214 0.3322 0.7443 0.7585 k =-0.4854 0.3532-0.4582 ( 53244 PWs) bands (ev): -19.5694 -19.5686 -19.4043 -19.4015 -19.1340 -19.1305 -19.0336 -19.0329 -13.7612 -13.6979 -13.6772 -13.6250 -12.8121 -12.7882 -12.7633 -12.6982 -11.4805 -11.4585 -11.4026 -11.3867 -8.9015 -8.7486 -8.6882 -8.6717 -7.4959 -7.4670 -6.7032 -6.6046 -6.3586 -6.3417 -6.3135 -6.3038 -5.8728 -5.7874 -5.5872 -5.5844 -5.2708 -5.1018 -4.8672 -4.8411 -4.7688 -4.6597 -4.5292 -4.5022 -4.4895 -4.4109 -4.3172 -4.1618 -3.7910 -3.6692 -3.6259 -3.5872 -3.5514 -3.4181 -3.3164 -3.2779 -3.2270 -3.1385 -3.0594 -3.0025 -2.9157 -2.7806 -2.7196 -2.7141 -2.6491 -2.6404 -2.4184 -2.3941 -2.3884 -2.3335 -2.2092 -2.1619 -1.4671 -1.4657 -1.3164 -1.3111 -1.1682 -1.1561 -1.0592 -1.0563 -0.7853 -0.7736 -0.6606 -0.5844 -0.1876 -0.1855 0.3188 0.3330 0.7385 0.7641 k =-0.4893-1.0597 0.1314 ( 53184 PWs) bands (ev): -19.5047 -19.5038 -19.4501 -19.4491 -19.0794 -19.0790 -19.0750 -19.0746 -13.8003 -13.8000 -13.6542 -13.6540 -12.8231 -12.8231 -12.7616 -12.7616 -11.4199 -11.4197 -11.4016 -11.4015 -8.7302 -8.7302 -8.7143 -8.7142 -7.3683 -7.3679 -6.5903 -6.5900 -6.3310 -6.3309 -6.2388 -6.2386 -5.8910 -5.8909 -5.5695 -5.5695 -5.3571 -5.3569 -4.9243 -4.9240 -4.8301 -4.8299 -4.7688 -4.7687 -4.5367 -4.5367 -4.3131 -4.3130 -3.8353 -3.8352 -3.6791 -3.6788 -3.5422 -3.5420 -3.3098 -3.3095 -3.1652 -3.1650 -3.1109 -3.1108 -2.6870 -2.6867 -2.6355 -2.6352 -2.5358 -2.5354 -2.4091 -2.4087 -2.3687 -2.3684 -1.9588 -1.9583 -1.5471 -1.5462 -1.3104 -1.3097 -1.1469 -1.1463 -0.9874 -0.9867 -0.6284 -0.6283 -0.5672 -0.5666 0.1126 0.1130 0.3393 0.3397 0.7645 0.7648 k =-0.4854-1.0597-0.4582 ( 53192 PWs) bands (ev): -19.5047 -19.5038 -19.4501 -19.4491 -19.0794 -19.0791 -19.0749 -19.0745 -13.8007 -13.8004 -13.6537 -13.6535 -12.8245 -12.8245 -12.7603 -12.7603 -11.4237 -11.4236 -11.3979 -11.3978 -8.7375 -8.7375 -8.7063 -8.7063 -7.3741 -7.3737 -6.5792 -6.5789 -6.3322 -6.3321 -6.2373 -6.2371 -5.8887 -5.8886 -5.5697 -5.5697 -5.3668 -5.3666 -4.9393 -4.9392 -4.8301 -4.8298 -4.7660 -4.7660 -4.5291 -4.5291 -4.3111 -4.3110 -3.8252 -3.8251 -3.6808 -3.6806 -3.4907 -3.4907 -3.4119 -3.4115 -3.1478 -3.1478 -3.0669 -3.0669 -2.6943 -2.6939 -2.6550 -2.6547 -2.5101 -2.5099 -2.4113 -2.4106 -2.3808 -2.3801 -1.9558 -1.9554 -1.5485 -1.5476 -1.3111 -1.3104 -1.1501 -1.1496 -0.9829 -0.9823 -0.6308 -0.6306 -0.5669 -0.5662 0.1135 0.1139 0.3363 0.3368 0.7648 0.7651 k =-0.1618 0.3532-0.1527 ( 53262 PWs) bands (ev): -19.5705 -19.5676 -19.4034 -19.4023 -19.1333 -19.1311 -19.0338 -19.0329 -13.7466 -13.7281 -13.6586 -13.6279 -12.8272 -12.7710 -12.7419 -12.7228 -11.5206 -11.4180 -11.3972 -11.3891 -8.8653 -8.7840 -8.6953 -8.6728 -7.5150 -7.4562 -6.6681 -6.6161 -6.3551 -6.3505 -6.3181 -6.2957 -5.8660 -5.8205 -5.6010 -5.5488 -5.2451 -5.1733 -4.8657 -4.7545 -4.7360 -4.6829 -4.5899 -4.5276 -4.4775 -4.3933 -4.2692 -4.2099 -3.7634 -3.6477 -3.6326 -3.5761 -3.5378 -3.4264 -3.4016 -3.3113 -3.2651 -3.0737 -3.0378 -2.9892 -2.8789 -2.8348 -2.7134 -2.6864 -2.6636 -2.6480 -2.4075 -2.3977 -2.3766 -2.3482 -2.2147 -2.1656 -1.4642 -1.4614 -1.3152 -1.3122 -1.1612 -1.1565 -1.0681 -1.0549 -0.7880 -0.7726 -0.6478 -0.5893 -0.1916 -0.1842 0.3256 0.3297 0.7465 0.7551 k =-0.1657 0.3532 0.4369 ( 53271 PWs) bands (ev): -19.5695 -19.5686 -19.4037 -19.4020 -19.1331 -19.1313 -19.0336 -19.0330 -13.7509 -13.7240 -13.6539 -13.6325 -12.8037 -12.7935 -12.7510 -12.7157 -11.4915 -11.4428 -11.4074 -11.3832 -8.8298 -8.7703 -8.7359 -8.6846 -7.4911 -7.4738 -6.6686 -6.6172 -6.3584 -6.3491 -6.3082 -6.3036 -5.8744 -5.8165 -5.5910 -5.5637 -5.2388 -5.1676 -4.8511 -4.7879 -4.7568 -4.6778 -4.5398 -4.4984 -4.4681 -4.4367 -4.2828 -4.2045 -3.7595 -3.6636 -3.6153 -3.5731 -3.5211 -3.4837 -3.4179 -3.3436 -3.1396 -3.1223 -3.0297 -2.9963 -2.8940 -2.8042 -2.7287 -2.6972 -2.6684 -2.6412 -2.4002 -2.3957 -2.3877 -2.3485 -2.1927 -2.1746 -1.4661 -1.4632 -1.3152 -1.3123 -1.1671 -1.1562 -1.0643 -1.0580 -0.7860 -0.7760 -0.6366 -0.5980 -0.1878 -0.1838 0.3226 0.3305 0.7435 0.7563 k =-0.1638 0.3532 0.1421 ( 53240 PWs) bands (ev): -19.5706 -19.5675 -19.4039 -19.4018 -19.1325 -19.1320 -19.0339 -19.0327 -13.7564 -13.7018 -13.6828 -13.6203 -12.8229 -12.7635 -12.7505 -12.7269 -11.4976 -11.4342 -11.4023 -11.3908 -8.8338 -8.7705 -8.7169 -8.6996 -7.5172 -7.4473 -6.6923 -6.5915 -6.3597 -6.3451 -6.3205 -6.2937 -5.8652 -5.8207 -5.6108 -5.5519 -5.2665 -5.1129 -4.8857 -4.8255 -4.6965 -4.6277 -4.6109 -4.5255 -4.4486 -4.4302 -4.3112 -4.1781 -3.7228 -3.6763 -3.6550 -3.5650 -3.5258 -3.4611 -3.3985 -3.3332 -3.2172 -3.0752 -3.0320 -2.9892 -2.8777 -2.8296 -2.7123 -2.6859 -2.6790 -2.6489 -2.4057 -2.3933 -2.3740 -2.3649 -2.2035 -2.1686 -1.4646 -1.4612 -1.3162 -1.3103 -1.1604 -1.1562 -1.0673 -1.0562 -0.7934 -0.7700 -0.6275 -0.6082 -0.1917 -0.1847 0.3237 0.3338 0.7469 0.7526 k = 0.4893 0.3532-0.1314 ( 53219 PWs) bands (ev): -19.5694 -19.5686 -19.4037 -19.4020 -19.1331 -19.1313 -19.0335 -19.0330 -13.7509 -13.7240 -13.6540 -13.6326 -12.8087 -12.7973 -12.7440 -12.7126 -11.4628 -11.4396 -11.4234 -11.4026 -8.8612 -8.7763 -8.7022 -8.6731 -7.4887 -7.4740 -6.6755 -6.6260 -6.3554 -6.3469 -6.3104 -6.3057 -5.8467 -5.8057 -5.5955 -5.5900 -5.2408 -5.1641 -4.8415 -4.8232 -4.7408 -4.6468 -4.5740 -4.5072 -4.4842 -4.4471 -4.2605 -4.1902 -3.7580 -3.6931 -3.6127 -3.5700 -3.5655 -3.4759 -3.3364 -3.2834 -3.1736 -3.1344 -3.0460 -3.0087 -2.8842 -2.8083 -2.7124 -2.6973 -2.6672 -2.6500 -2.4083 -2.3939 -2.3879 -2.3580 -2.1935 -2.1698 -1.4651 -1.4644 -1.3155 -1.3128 -1.1608 -1.1544 -1.0608 -1.0589 -0.7828 -0.7757 -0.6425 -0.6039 -0.1913 -0.1854 0.3217 0.3319 0.7445 0.7583 ------ SPIN DOWN ---------- k = 0.1618 0.3532 0.1527 ( 53262 PWs) bands (ev): -19.4555 -19.4525 -19.2898 -19.2888 -19.0111 -19.0088 -18.9051 -18.9043 -13.7152 -13.6968 -13.6274 -13.5966 -12.7967 -12.7410 -12.7089 -12.6907 -11.5082 -11.4051 -11.3842 -11.3759 -8.8514 -8.7690 -8.6770 -8.6556 -7.4144 -7.3526 -6.6021 -6.5490 -6.2447 -6.2376 -5.9895 -5.9579 -5.8404 -5.7944 -5.5776 -5.5267 -5.2303 -5.1572 -4.8417 -4.7397 -4.6852 -4.6715 -4.5117 -4.4902 -4.3780 -4.3086 -4.2489 -4.2002 -3.7009 -3.6174 -3.5465 -3.5090 -3.4815 -3.3732 -3.2913 -3.2403 -3.1216 -3.0186 -2.9806 -2.9182 -2.8124 -2.7514 -2.6456 -2.6076 -2.4940 -2.4562 -2.1852 -2.1597 -2.1463 -2.1193 -1.2051 -1.1917 -1.0275 -1.0243 -0.8977 -0.8768 -0.8374 -0.8293 -0.6852 -0.6828 -0.5794 -0.5610 -0.4061 -0.3525 -0.0229 -0.0145 0.4760 0.4772 2.4822 2.4909 k = 0.1657 0.3532-0.4369 ( 53271 PWs) bands (ev): -19.4543 -19.4537 -19.2901 -19.2885 -19.0108 -19.0090 -18.9049 -18.9045 -13.7196 -13.6925 -13.6227 -13.6013 -12.7744 -12.7615 -12.7192 -12.6833 -11.4789 -11.4297 -11.3946 -11.3701 -8.8171 -8.7567 -8.7163 -8.6660 -7.3889 -7.3717 -6.6028 -6.5495 -6.2449 -6.2380 -5.9864 -5.9691 -5.8402 -5.7894 -5.5668 -5.5418 -5.2222 -5.1512 -4.8153 -4.7671 -4.7375 -4.6623 -4.4870 -4.4601 -4.3620 -4.3221 -4.2671 -4.1942 -3.7025 -3.6003 -3.5530 -3.5140 -3.4810 -3.4463 -3.2685 -3.2076 -3.0975 -3.0351 -2.9653 -2.9290 -2.8363 -2.7504 -2.6341 -2.6000 -2.4834 -2.4722 -2.1699 -2.1567 -2.1460 -2.1331 -1.1997 -1.1968 -1.0277 -1.0260 -0.8954 -0.8866 -0.8362 -0.8305 -0.6851 -0.6792 -0.5763 -0.5665 -0.3963 -0.3597 -0.0196 -0.0162 0.4730 0.4785 2.4793 2.4927 k = 0.1638 0.3532-0.1421 ( 53240 PWs) bands (ev): -19.4555 -19.4524 -19.2904 -19.2882 -19.0101 -19.0097 -18.9053 -18.9041 -13.7250 -13.6704 -13.6517 -13.5891 -12.7925 -12.7318 -12.7204 -12.6936 -11.4849 -11.4212 -11.3894 -11.3777 -8.8196 -8.7585 -8.6975 -8.6805 -7.4163 -7.3434 -6.6275 -6.5235 -6.2461 -6.2327 -6.0055 -5.9560 -5.8267 -5.7930 -5.5907 -5.5302 -5.2508 -5.0969 -4.8604 -4.8092 -4.6723 -4.5984 -4.5271 -4.4674 -4.4057 -4.3309 -4.2711 -4.1666 -3.6523 -3.6247 -3.6071 -3.5115 -3.4586 -3.4118 -3.2562 -3.2403 -3.0863 -3.0466 -2.9721 -2.9236 -2.8017 -2.7689 -2.6448 -2.6066 -2.4896 -2.4626 -2.1704 -2.1557 -2.1495 -2.1339 -1.2031 -1.1918 -1.0283 -1.0252 -0.8934 -0.8821 -0.8323 -0.8313 -0.6873 -0.6803 -0.5850 -0.5588 -0.3871 -0.3705 -0.0230 -0.0146 0.4734 0.4801 2.4831 2.4886 k = 0.1618-1.0597 0.1527 ( 53194 PWs) bands (ev): -19.3876 -19.3869 -19.3375 -19.3368 -18.9559 -18.9558 -18.9468 -18.9466 -13.7686 -13.7685 -13.6249 -13.6248 -12.8052 -12.8051 -12.7173 -12.7173 -11.4236 -11.4235 -11.3726 -11.3725 -8.7470 -8.7467 -8.6648 -8.6645 -7.2529 -7.2525 -6.5459 -6.5458 -6.1588 -6.1586 -5.9625 -5.9623 -5.8376 -5.8375 -5.5661 -5.5660 -5.3369 -5.3369 -4.9143 -4.9141 -4.8057 -4.8055 -4.7270 -4.7270 -4.3602 -4.3601 -4.3364 -4.3362 -3.7618 -3.7617 -3.6497 -3.6496 -3.4573 -3.4571 -3.2453 -3.2451 -3.0845 -3.0845 -3.0300 -3.0299 -2.6539 -2.6536 -2.5948 -2.5945 -2.3495 -2.3491 -2.1101 -2.1101 -1.9073 -1.9068 -1.1860 -1.1853 -1.1415 -1.1413 -0.8396 -0.8393 -0.8055 -0.8052 -0.6597 -0.6597 -0.3372 -0.3372 -0.2731 -0.2729 0.1503 0.1509 0.5237 0.5242 2.4887 2.4898 k = 0.1657-1.0597-0.4369 ( 53170 PWs) bands (ev): -19.3876 -19.3869 -19.3375 -19.3368 -18.9559 -18.9558 -18.9468 -18.9466 -13.7688 -13.7687 -13.6248 -13.6247 -12.8028 -12.8027 -12.7198 -12.7198 -11.4200 -11.4200 -11.3760 -11.3760 -8.7420 -8.7417 -8.6698 -8.6695 -7.2577 -7.2573 -6.5326 -6.5324 -6.1549 -6.1547 -5.9684 -5.9682 -5.8332 -5.8331 -5.5890 -5.5888 -5.3333 -5.3333 -4.9035 -4.9034 -4.8051 -4.8050 -4.7333 -4.7331 -4.3840 -4.3838 -4.3153 -4.3152 -3.7252 -3.7251 -3.6361 -3.6361 -3.5282 -3.5279 -3.1926 -3.1925 -3.1067 -3.1066 -3.0289 -3.0288 -2.6506 -2.6503 -2.6110 -2.6105 -2.3384 -2.3379 -2.1140 -2.1139 -1.9051 -1.9046 -1.2026 -1.2020 -1.1270 -1.1266 -0.8390 -0.8387 -0.8058 -0.8055 -0.6590 -0.6590 -0.3364 -0.3363 -0.2755 -0.2753 0.1524 0.1530 0.5207 0.5211 2.4903 2.4915 k = 0.1638-1.0597-0.1421 ( 53228 PWs) bands (ev): -19.3876 -19.3869 -19.3375 -19.3368 -18.9559 -18.9558 -18.9468 -18.9466 -13.7685 -13.7684 -13.6251 -13.6250 -12.8035 -12.8035 -12.7191 -12.7190 -11.4209 -11.4208 -11.3752 -11.3751 -8.7437 -8.7433 -8.6684 -8.6681 -7.2525 -7.2521 -6.5434 -6.5432 -6.1577 -6.1576 -5.9671 -5.9669 -5.8333 -5.8332 -5.5687 -5.5685 -5.3561 -5.3561 -4.8775 -4.8773 -4.8281 -4.8278 -4.7057 -4.7055 -4.3915 -4.3913 -4.3216 -4.3214 -3.7381 -3.7380 -3.6552 -3.6551 -3.5138 -3.5136 -3.1819 -3.1817 -3.1003 -3.1002 -3.0404 -3.0403 -2.6530 -2.6527 -2.5989 -2.5984 -2.3466 -2.3462 -2.1104 -2.1104 -1.9058 -1.9053 -1.1942 -1.1935 -1.1326 -1.1323 -0.8391 -0.8387 -0.8082 -0.8080 -0.6598 -0.6597 -0.3352 -0.3352 -0.2747 -0.2745 0.1500 0.1506 0.5239 0.5243 2.4902 2.4913 k =-0.4893 0.3532 0.1314 ( 53219 PWs) bands (ev): -19.4543 -19.4536 -19.2901 -19.2885 -19.0109 -19.0090 -18.9048 -18.9045 -13.7196 -13.6927 -13.6227 -13.6013 -12.7792 -12.7658 -12.7119 -12.6800 -11.4497 -11.4270 -11.4102 -11.3898 -8.8475 -8.7634 -8.6824 -8.6550 -7.3866 -7.3716 -6.6102 -6.5593 -6.2418 -6.2345 -5.9873 -5.9710 -5.8181 -5.7759 -5.5736 -5.5668 -5.2259 -5.1488 -4.8190 -4.8014 -4.7109 -4.6350 -4.4817 -4.4747 -4.3886 -4.3589 -4.2285 -4.1731 -3.7118 -3.6429 -3.5455 -3.5241 -3.4871 -3.4499 -3.1624 -3.1485 -3.1131 -3.0623 -2.9759 -2.9480 -2.8239 -2.7581 -2.6521 -2.6281 -2.4759 -2.4663 -2.1774 -2.1625 -2.1411 -2.1286 -1.1978 -1.1939 -1.0294 -1.0281 -0.8900 -0.8810 -0.8359 -0.8288 -0.6855 -0.6798 -0.5725 -0.5662 -0.4023 -0.3661 -0.0207 -0.0170 0.4736 0.4800 2.4778 2.4918 k =-0.4854 0.3532-0.4582 ( 53244 PWs) bands (ev): -19.4543 -19.4536 -19.2908 -19.2878 -19.0118 -19.0081 -18.9050 -18.9044 -13.7300 -13.6664 -13.6460 -13.5937 -12.7837 -12.7543 -12.7327 -12.6654 -11.4675 -11.4463 -11.3893 -11.3737 -8.8879 -8.7349 -8.6691 -8.6537 -7.3939 -7.3647 -6.6387 -6.5368 -6.2459 -6.2319 -5.9884 -5.9640 -5.8447 -5.7592 -5.5663 -5.5615 -5.2561 -5.0860 -4.8503 -4.8093 -4.7322 -4.6358 -4.4983 -4.4516 -4.3921 -4.2944 -4.2897 -4.1521 -3.7407 -3.6076 -3.5661 -3.5476 -3.4731 -3.3691 -3.2269 -3.1785 -3.0945 -3.0352 -2.9921 -2.9428 -2.8543 -2.7324 -2.6581 -2.6168 -2.4817 -2.4630 -2.1793 -2.1517 -2.1456 -2.1283 -1.2011 -1.1938 -1.0290 -1.0257 -0.8989 -0.8818 -0.8379 -0.8264 -0.6865 -0.6753 -0.5750 -0.5656 -0.4181 -0.3471 -0.0185 -0.0182 0.4708 0.4819 2.4718 2.4991 k =-0.4893-1.0597 0.1314 ( 53184 PWs) bands (ev): -19.3876 -19.3869 -19.3375 -19.3368 -18.9559 -18.9558 -18.9468 -18.9467 -13.7702 -13.7701 -13.6233 -13.6232 -12.7959 -12.7959 -12.7272 -12.7271 -11.4071 -11.4070 -11.3886 -11.3886 -8.7161 -8.7159 -8.6972 -8.6970 -7.2600 -7.2596 -6.5230 -6.5228 -6.1584 -6.1582 -5.9664 -5.9662 -5.8531 -5.8529 -5.5479 -5.5478 -5.3459 -5.3458 -4.9070 -4.9068 -4.8025 -4.8024 -4.7461 -4.7459 -4.3921 -4.3919 -4.2970 -4.2969 -3.7701 -3.7700 -3.6158 -3.6156 -3.5195 -3.5193 -3.2028 -3.2026 -3.1118 -3.1117 -3.0521 -3.0520 -2.6120 -2.6117 -2.5630 -2.5625 -2.3759 -2.3756 -2.1094 -2.1094 -1.9103 -1.9098 -1.1903 -1.1896 -1.1366 -1.1363 -0.8393 -0.8389 -0.8110 -0.8108 -0.6602 -0.6602 -0.3333 -0.3333 -0.2751 -0.2748 0.1505 0.1511 0.5238 0.5242 2.4920 2.4931 k =-0.4854-1.0597-0.4582 ( 53192 PWs) bands (ev): -19.3876 -19.3869 -19.3375 -19.3368 -18.9559 -18.9558 -18.9468 -18.9466 -13.7706 -13.7705 -13.6228 -13.6227 -12.7971 -12.7971 -12.7260 -12.7259 -11.4110 -11.4110 -11.3848 -11.3847 -8.7219 -8.7219 -8.6906 -8.6905 -7.2662 -7.2658 -6.5111 -6.5109 -6.1571 -6.1569 -5.9592 -5.9590 -5.8617 -5.8616 -5.5481 -5.5480 -5.3565 -5.3564 -4.9200 -4.9198 -4.8037 -4.8034 -4.7308 -4.7307 -4.3985 -4.3983 -4.2889 -4.2888 -3.7726 -3.7726 -3.6216 -3.6215 -3.4681 -3.4681 -3.2837 -3.2837 -3.0981 -3.0980 -3.0184 -3.0184 -2.6282 -2.6279 -2.5560 -2.5556 -2.3696 -2.3693 -2.1125 -2.1125 -1.9119 -1.9114 -1.1860 -1.1853 -1.1410 -1.1409 -0.8419 -0.8415 -0.8080 -0.8077 -0.6602 -0.6601 -0.3337 -0.3337 -0.2759 -0.2757 0.1526 0.1532 0.5212 0.5216 2.4906 2.4918 k =-0.1618 0.3532-0.1527 ( 53262 PWs) bands (ev): -19.4555 -19.4525 -19.2898 -19.2888 -19.0111 -19.0088 -18.9051 -18.9043 -13.7152 -13.6968 -13.6274 -13.5966 -12.7967 -12.7410 -12.7089 -12.6907 -11.5082 -11.4051 -11.3842 -11.3758 -8.8514 -8.7689 -8.6769 -8.6557 -7.4145 -7.3525 -6.6021 -6.5490 -6.2446 -6.2376 -5.9895 -5.9579 -5.8405 -5.7944 -5.5776 -5.5268 -5.2302 -5.1573 -4.8418 -4.7397 -4.6852 -4.6715 -4.5118 -4.4902 -4.3781 -4.3085 -4.2490 -4.2002 -3.7008 -3.6176 -3.5466 -3.5088 -3.4815 -3.3733 -3.2912 -3.2401 -3.1217 -3.0187 -2.9806 -2.9183 -2.8125 -2.7511 -2.6460 -2.6074 -2.4941 -2.4562 -2.1852 -2.1595 -2.1462 -2.1195 -1.2052 -1.1916 -1.0275 -1.0244 -0.8978 -0.8767 -0.8375 -0.8292 -0.6851 -0.6829 -0.5794 -0.5610 -0.4061 -0.3525 -0.0229 -0.0145 0.4755 0.4776 2.4819 2.4912 k =-0.1657 0.3532 0.4369 ( 53271 PWs) bands (ev): -19.4543 -19.4536 -19.2901 -19.2885 -19.0109 -19.0090 -18.9049 -18.9045 -13.7196 -13.6926 -13.6227 -13.6013 -12.7745 -12.7614 -12.7192 -12.6833 -11.4789 -11.4297 -11.3946 -11.3701 -8.8172 -8.7568 -8.7159 -8.6662 -7.3892 -7.3713 -6.6027 -6.5496 -6.2449 -6.2380 -5.9863 -5.9693 -5.8403 -5.7893 -5.5667 -5.5419 -5.2222 -5.1511 -4.8153 -4.7671 -4.7375 -4.6623 -4.4868 -4.4602 -4.3622 -4.3219 -4.2672 -4.1942 -3.7025 -3.6005 -3.5529 -3.5139 -3.4809 -3.4464 -3.2684 -3.2075 -3.0976 -3.0352 -2.9655 -2.9288 -2.8364 -2.7502 -2.6345 -2.5996 -2.4834 -2.4723 -2.1698 -2.1567 -2.1459 -2.1333 -1.1996 -1.1969 -1.0277 -1.0261 -0.8954 -0.8865 -0.8363 -0.8304 -0.6851 -0.6793 -0.5766 -0.5662 -0.3963 -0.3597 -0.0193 -0.0165 0.4729 0.4787 2.4794 2.4926 k =-0.1638 0.3532 0.1421 ( 53240 PWs) bands (ev): -19.4555 -19.4524 -19.2904 -19.2882 -19.0101 -19.0097 -18.9053 -18.9041 -13.7250 -13.6704 -13.6517 -13.5891 -12.7925 -12.7318 -12.7204 -12.6936 -11.4849 -11.4212 -11.3894 -11.3777 -8.8197 -8.7583 -8.6976 -8.6805 -7.4164 -7.3433 -6.6274 -6.5236 -6.2461 -6.2327 -6.0054 -5.9561 -5.8268 -5.7930 -5.5906 -5.5302 -5.2509 -5.0969 -4.8605 -4.8091 -4.6722 -4.5986 -4.5271 -4.4674 -4.4057 -4.3306 -4.2713 -4.1666 -3.6522 -3.6248 -3.6072 -3.5114 -3.4587 -3.4118 -3.2561 -3.2403 -3.0864 -3.0467 -2.9721 -2.9237 -2.8019 -2.7687 -2.6453 -2.6060 -2.4896 -2.4626 -2.1702 -2.1557 -2.1495 -2.1341 -1.2033 -1.1915 -1.0283 -1.0252 -0.8934 -0.8821 -0.8324 -0.8312 -0.6873 -0.6803 -0.5850 -0.5587 -0.3871 -0.3705 -0.0230 -0.0146 0.4736 0.4800 2.4835 2.4882 k = 0.4893 0.3532-0.1314 ( 53219 PWs) bands (ev): -19.4543 -19.4536 -19.2901 -19.2885 -19.0109 -19.0090 -18.9048 -18.9045 -13.7196 -13.6927 -13.6226 -13.6013 -12.7792 -12.7658 -12.7119 -12.6800 -11.4497 -11.4270 -11.4102 -11.3898 -8.8475 -8.7632 -8.6827 -8.6548 -7.3865 -7.3717 -6.6103 -6.5593 -6.2417 -6.2346 -5.9874 -5.9709 -5.8180 -5.7759 -5.5736 -5.5668 -5.2259 -5.1488 -4.8188 -4.8015 -4.7112 -4.6349 -4.4815 -4.4748 -4.3885 -4.3592 -4.2284 -4.1732 -3.7118 -3.6429 -3.5457 -3.5242 -3.4870 -3.4497 -3.1625 -3.1484 -3.1131 -3.0623 -2.9758 -2.9481 -2.8241 -2.7580 -2.6519 -2.6284 -2.4760 -2.4662 -2.1776 -2.1623 -2.1410 -2.1288 -1.1981 -1.1936 -1.0294 -1.0281 -0.8901 -0.8808 -0.8359 -0.8288 -0.6854 -0.6799 -0.5723 -0.5663 -0.4023 -0.3661 -0.0204 -0.0173 0.4733 0.4803 2.4774 2.4921 highest occupied, lowest unoccupied level (ev): 0.7677 2.4718 ! total energy = -693.58733416 Ry Harris-Foulkes estimate = -693.58733470 Ry estimated scf accuracy < 0.00000081 Ry The total energy is the sum of the following terms: one-electron contribution = -732.25484880 Ry hartree contribution = 438.23710288 Ry xc contribution = -173.35328258 Ry ewald contribution = -226.21630566 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell convergence has been achieved in 29 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.01896145 0.03389110 -0.01830580 atom 3 type 3 force = -0.00969054 0.03761519 -0.02626018 atom 4 type 2 force = -0.07579719 0.18641897 -0.11786003 atom 5 type 4 force = 0.03919375 -0.10415366 0.06728288 atom 6 type 2 force = 0.08420387 0.07145988 -0.11972803 atom 7 type 4 force = -0.03507732 0.03053263 0.03367500 atom 8 type 4 force = -0.04351189 -0.05134023 -0.01048402 atom 9 type 4 force = 0.02329104 -0.02306146 0.05123041 atom 10 type 2 force = 0.05856441 -0.10597622 0.05970227 atom 11 type 2 force = -0.14308894 0.07673825 0.01808803 atom 12 type 4 force = 0.01142934 -0.04979413 -0.04483860 atom 13 type 4 force = 0.04904119 0.02816468 -0.01375564 atom 14 type 4 force = 0.03373334 -0.02714414 0.04341445 atom 15 type 2 force = 0.02829935 -0.11299274 0.08131260 atom 16 type 3 force = 0.01896145 -0.03389110 0.01830580 atom 17 type 3 force = 0.00969054 -0.03761519 0.02626018 atom 18 type 2 force = 0.07579719 -0.18641897 0.11786003 atom 19 type 4 force = -0.03919375 0.10415366 -0.06728288 atom 20 type 2 force = -0.08420387 -0.07145988 0.11972803 atom 21 type 4 force = 0.03507732 -0.03053263 -0.03367500 atom 22 type 4 force = 0.04351189 0.05134023 0.01048402 atom 23 type 4 force = -0.02329104 0.02306146 -0.05123041 atom 24 type 2 force = -0.05856441 0.10597622 -0.05970227 atom 25 type 2 force = 0.14308894 -0.07673825 -0.01808803 atom 26 type 4 force = -0.01142934 0.04979413 0.04483860 atom 27 type 4 force = -0.04904119 -0.02816468 0.01375564 atom 28 type 4 force = -0.03373334 0.02714414 -0.04341445 atom 29 type 2 force = -0.02829935 0.11299274 -0.08131260 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = 0.01893351 0.03379116 0.01867686 atom 32 type 3 force = 0.00966745 0.03760119 0.02603322 atom 33 type 2 force = 0.07568900 0.18637811 0.11807690 atom 34 type 4 force = -0.03918195 -0.10413629 -0.06729434 atom 35 type 2 force = -0.08422883 0.07143728 0.11963681 atom 36 type 4 force = 0.03508155 0.03053650 -0.03369979 atom 37 type 4 force = 0.04351451 -0.05134971 0.01046187 atom 38 type 4 force = -0.02328172 -0.02306753 -0.05125388 atom 39 type 2 force = -0.05848785 -0.10592990 -0.05966195 atom 40 type 2 force = 0.14317029 0.07672489 -0.01799056 atom 41 type 4 force = -0.01143159 -0.04977408 0.04478733 atom 42 type 4 force = -0.04905151 0.02816061 0.01372381 atom 43 type 4 force = -0.03375914 -0.02718554 -0.04352987 atom 44 type 2 force = -0.02818979 -0.11300930 -0.08146649 atom 45 type 3 force = -0.01893351 -0.03379116 -0.01867686 atom 46 type 3 force = -0.00966745 -0.03760119 -0.02603322 atom 47 type 2 force = -0.07568900 -0.18637811 -0.11807690 atom 48 type 4 force = 0.03918195 0.10413629 0.06729434 atom 49 type 2 force = 0.08422883 -0.07143728 -0.11963681 atom 50 type 4 force = -0.03508155 -0.03053650 0.03369979 atom 51 type 4 force = -0.04351451 0.05134971 -0.01046187 atom 52 type 4 force = 0.02328172 0.02306753 0.05125388 atom 53 type 2 force = 0.05848785 0.10592990 0.05966195 atom 54 type 2 force = -0.14317029 -0.07672489 0.01799056 atom 55 type 4 force = 0.01143159 0.04977408 -0.04478733 atom 56 type 4 force = 0.04905151 -0.02816061 -0.01372381 atom 57 type 4 force = 0.03375914 0.02718554 0.04352987 atom 58 type 2 force = 0.02818979 0.11300930 0.08146649 Total force = 0.872649 Total SCF correction = 0.001567 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -35.34 0.00002296 -0.00000005 -0.00025476 3.38 -0.01 -37.48 -0.00000005 -0.00049603 0.00000002 -0.01 -72.97 0.00 -0.00025476 0.00000002 -0.00024773 -37.48 0.00 -36.44 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -693.2544600441 Ry enthalpy new = -693.5873341568 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.1516261621 bohr new conv_thr = 0.0000010000 Ry new unit-cell volume = 4021.09661 a.u.^3 ( 595.86503 Ang^3 ) density = 1.45894 g/cm^3 CELL_PARAMETERS (angstrom) 10.581380717 -0.000020848 0.027188339 -0.000009371 4.838603571 -0.000001474 -0.428875716 -0.000002537 11.637090048 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.421591668 0.994130816 11.592031599 O 0.332591731 0.965524508 10.061714925 C 9.079566303 2.498545090 9.836369616 H 8.727870046 3.401154140 9.236309014 C 0.579585408 2.613177373 8.373915426 H 1.262596906 1.860093101 7.904552713 H 1.226757244 3.446465088 8.771074831 H -0.065447373 3.046535392 7.577086186 C 8.203748487 1.979325327 10.832266486 C 6.853619180 2.680775967 11.022525384 H 7.357536561 3.476324424 0.180879274 H 6.090412724 1.936342145 11.370558917 H 6.473397481 3.168841684 10.098730602 C -0.219491665 1.953646805 9.501451725 O 1.730903961 3.844449370 0.072245313 O 9.819903898 3.873055678 1.602561997 C 1.072929327 2.340035097 1.827907306 H 1.424625583 1.437426046 2.427967899 C 9.572910221 2.225402814 3.290361487 H 8.889898724 2.978487085 3.759724209 H 8.925738386 1.392115099 2.893202081 H 10.217943013 1.792044794 4.087190737 C 1.948747143 2.859254859 0.832010427 C 3.298876450 2.157804219 0.641751528 H 2.794959069 1.362255762 11.483397649 H 4.062082906 2.902238042 0.293718006 H 3.679098149 1.669738502 1.565546310 C 10.371987295 2.884933382 2.162825198 Cu 5.076247820 2.419290093 5.832138456 O 6.807146800 3.413413270 5.904655029 O 4.314785734 3.384773695 7.407273599 C 6.149186783 0.079264713 7.660105943 H 6.500888028 0.981863111 8.260103300 C 4.067798116 0.193843091 9.095249811 H 3.384773998 4.279401053 9.564668991 H 3.420612611 1.027152865 8.698151332 H 4.712812616 0.627217414 9.892129551 C 7.025033899 4.398636521 6.664180372 C 8.375149516 0.261453113 6.473760935 H 8.300081283 1.057047167 5.678405831 H 9.138343243 4.355611747 6.125835083 H 8.755345494 0.749527120 7.397660256 C 4.866870488 4.372912758 7.967687400 O 3.345348840 1.425166917 5.759621883 O 5.837709896 1.453806491 4.257003323 C 4.003308847 4.759315473 4.004170969 H 3.651607602 3.856717075 3.404173613 C 6.084697524 4.644737095 2.569027111 H 6.767721631 0.559179133 2.099607921 H 6.731883019 3.811427321 2.966125580 H 5.439683014 4.211362773 1.772147372 C 3.127461731 0.439943666 5.000096550 C 1.777346114 4.577127073 5.190515978 H 1.852414347 3.781533020 5.985871081 H 1.014152386 0.482968439 5.538441840 H 1.397150136 4.089053067 4.266616666 C 5.285625152 0.465667428 3.696589522 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 177.10035, renormalised to 178.00000 total cpu time spent up to now is 1547.7 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.0 total cpu time spent up to now is 1630.4 secs total energy = -693.76523275 Ry Harris-Foulkes estimate = -697.13370552 Ry estimated scf accuracy < 0.13805900 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.31 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.76E-05, avg # of iterations = 4.0 total cpu time spent up to now is 1667.6 secs total energy = -693.79329674 Ry Harris-Foulkes estimate = -693.90005670 Ry estimated scf accuracy < 0.25699787 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.37 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.76E-05, avg # of iterations = 4.0 total cpu time spent up to now is 1694.5 secs total energy = -693.83294858 Ry Harris-Foulkes estimate = -693.84131731 Ry estimated scf accuracy < 0.01571674 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.83E-06, avg # of iterations = 3.6 total cpu time spent up to now is 1724.4 secs total energy = -693.83735017 Ry Harris-Foulkes estimate = -693.83942798 Ry estimated scf accuracy < 0.00615802 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.46E-06, avg # of iterations = 2.6 total cpu time spent up to now is 1745.6 secs total energy = -693.83827776 Ry Harris-Foulkes estimate = -693.83848307 Ry estimated scf accuracy < 0.00041160 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.31E-07, avg # of iterations = 3.2 total cpu time spent up to now is 1775.9 secs total energy = -693.83839133 Ry Harris-Foulkes estimate = -693.83840547 Ry estimated scf accuracy < 0.00004613 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.59E-08, avg # of iterations = 4.0 total cpu time spent up to now is 1806.1 secs total energy = -693.83840073 Ry Harris-Foulkes estimate = -693.83840255 Ry estimated scf accuracy < 0.00000439 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.47E-09, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 8.5234 magn: 0.6172 constr: 0.0000 atom: 2 charge: 3.4253 magn: 0.0622 constr: 0.0000 atom: 3 charge: 3.4255 magn: 0.0628 constr: 0.0000 atom: 4 charge: 0.6144 magn: 0.0018 constr: 0.0000 atom: 5 charge: 0.4114 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6137 magn: 0.0026 constr: 0.0000 atom: 7 charge: 0.4194 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.4097 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4249 magn: 0.0003 constr: 0.0000 atom: 10 charge: 0.5975 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6128 magn: 0.0026 constr: 0.0000 atom: 12 charge: 0.4097 magn: -0.0001 constr: 0.0000 atom: 13 charge: 0.4215 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.4257 magn: 0.0003 constr: 0.0000 atom: 15 charge: 0.5961 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.4253 magn: 0.0622 constr: 0.0000 atom: 17 charge: 3.4255 magn: 0.0628 constr: 0.0000 atom: 18 charge: 0.6144 magn: 0.0018 constr: 0.0000 atom: 19 charge: 0.4114 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6137 magn: 0.0026 constr: 0.0000 atom: 21 charge: 0.4194 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.4097 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4249 magn: 0.0003 constr: 0.0000 atom: 24 charge: 0.5975 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6128 magn: 0.0026 constr: 0.0000 atom: 26 charge: 0.4097 magn: -0.0001 constr: 0.0000 atom: 27 charge: 0.4215 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.4257 magn: 0.0003 constr: 0.0000 atom: 29 charge: 0.5961 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5230 magn: 0.6172 constr: 0.0000 atom: 31 charge: 3.4250 magn: 0.0622 constr: 0.0000 atom: 32 charge: 3.4252 magn: 0.0628 constr: 0.0000 atom: 33 charge: 0.6140 magn: 0.0018 constr: 0.0000 atom: 34 charge: 0.4115 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6151 magn: 0.0026 constr: 0.0000 atom: 36 charge: 0.4197 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.4095 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4249 magn: 0.0003 constr: 0.0000 atom: 39 charge: 0.5964 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6125 magn: 0.0026 constr: 0.0000 atom: 41 charge: 0.4095 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4209 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.4253 magn: 0.0003 constr: 0.0000 atom: 44 charge: 0.5976 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.4250 magn: 0.0622 constr: 0.0000 atom: 46 charge: 3.4252 magn: 0.0628 constr: 0.0000 atom: 47 charge: 0.6140 magn: 0.0018 constr: 0.0000 atom: 48 charge: 0.4115 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6151 magn: 0.0026 constr: 0.0000 atom: 50 charge: 0.4197 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.4095 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4249 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.5964 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6125 magn: 0.0026 constr: 0.0000 atom: 55 charge: 0.4095 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4209 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.4253 magn: 0.0003 constr: 0.0000 atom: 58 charge: 0.5976 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 1836.8 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1621 0.3553 0.1537 ( 53262 PWs) bands (ev): -20.4192 -20.4173 -20.2736 -20.2732 -20.0720 -20.0707 -19.9846 -19.9841 -13.3217 -13.3043 -13.2390 -13.2060 -12.3450 -12.2657 -12.2473 -12.2100 -11.2548 -11.1363 -11.1066 -11.0957 -8.4912 -8.4124 -8.3017 -8.2760 -7.7724 -7.7305 -6.7313 -6.6951 -6.4244 -6.4138 -6.3834 -6.3764 -5.8509 -5.8091 -5.6963 -5.6625 -5.3008 -5.2342 -4.8493 -4.7340 -4.7154 -4.6543 -4.5163 -4.4859 -4.3500 -4.3093 -4.2404 -4.2033 -4.0565 -4.0167 -3.8023 -3.7436 -3.6516 -3.5738 -3.5456 -3.5150 -3.4971 -3.3897 -3.3043 -3.1754 -3.1508 -3.1101 -3.0627 -3.0312 -3.0108 -2.9900 -2.7650 -2.7198 -2.5082 -2.4996 -2.3834 -2.3368 -1.5428 -1.5380 -1.4984 -1.4921 -1.3918 -1.3894 -1.2816 -1.2666 -0.9738 -0.9501 -0.5401 -0.4175 -0.0578 -0.0511 0.4378 0.4481 0.6619 0.6771 k = 0.1636 0.3553-0.4371 ( 53271 PWs) bands (ev): -20.4184 -20.4181 -20.2738 -20.2730 -20.0719 -20.0709 -19.9844 -19.9843 -13.3271 -13.2992 -13.2322 -13.2127 -12.3158 -12.2959 -12.2506 -12.2084 -11.2192 -11.1589 -11.1219 -11.0918 -8.4605 -8.4056 -8.3348 -8.2853 -7.7535 -7.7431 -6.7320 -6.6964 -6.4225 -6.4172 -6.3818 -6.3764 -5.8501 -5.8043 -5.6937 -5.6742 -5.3060 -5.2243 -4.8291 -4.7658 -4.7273 -4.6484 -4.5005 -4.4409 -4.3555 -4.3049 -4.2806 -4.1985 -4.0551 -4.0303 -3.7921 -3.7244 -3.6193 -3.6048 -3.5697 -3.5411 -3.5011 -3.4229 -3.2221 -3.2030 -3.1377 -3.0769 -3.0577 -3.0445 -3.0184 -3.0142 -2.7568 -2.7308 -2.5093 -2.5013 -2.3742 -2.3361 -1.5426 -1.5389 -1.4974 -1.4940 -1.3951 -1.3886 -1.2778 -1.2732 -0.9654 -0.9584 -0.5141 -0.4389 -0.0598 -0.0468 0.4350 0.4502 0.6580 0.6763 k = 0.1628 0.3553-0.1417 ( 53240 PWs) bands (ev): -20.4192 -20.4174 -20.2740 -20.2729 -20.0715 -20.0712 -19.9847 -19.9841 -13.3309 -13.2778 -13.2630 -13.1995 -12.3348 -12.2697 -12.2377 -12.2284 -11.2253 -11.1502 -11.1166 -11.0995 -8.4619 -8.4079 -8.3136 -8.3025 -7.7733 -7.7246 -6.7485 -6.6768 -6.4224 -6.4163 -6.3852 -6.3743 -5.8347 -5.8168 -5.7108 -5.6605 -5.3327 -5.1767 -4.8700 -4.7987 -4.6662 -4.6126 -4.5061 -4.5029 -4.3865 -4.3015 -4.2725 -4.1670 -4.0412 -4.0331 -3.7781 -3.7187 -3.6873 -3.5665 -3.5416 -3.5304 -3.5066 -3.4118 -3.2843 -3.1737 -3.1468 -3.1143 -3.0640 -3.0293 -2.9985 -2.9901 -2.7654 -2.7298 -2.5055 -2.5019 -2.3768 -2.3412 -1.5442 -1.5364 -1.5001 -1.4904 -1.3905 -1.3885 -1.2818 -1.2691 -0.9728 -0.9545 -0.5002 -0.4510 -0.0652 -0.0459 0.4357 0.4560 0.6597 0.6731 k = 0.1621-1.0658 0.1537 ( 53194 PWs) bands (ev): -20.3618 -20.3615 -20.3180 -20.3178 -20.0243 -20.0242 -20.0232 -20.0232 -13.3577 -13.3576 -13.2453 -13.2452 -12.3267 -12.3266 -12.2513 -12.2512 -11.1544 -11.1543 -11.0948 -11.0947 -8.3980 -8.3979 -8.2748 -8.2747 -7.6343 -7.6339 -6.6495 -6.6493 -6.3973 -6.3970 -6.3147 -6.3146 -5.8929 -5.8928 -5.7333 -5.7332 -5.4244 -5.4243 -4.9585 -4.9583 -4.8906 -4.8904 -4.7166 -4.7166 -4.4101 -4.4101 -4.2765 -4.2765 -4.1087 -4.1084 -3.8377 -3.8376 -3.6642 -3.6640 -3.5695 -3.5694 -3.4110 -3.4109 -3.2242 -3.2240 -3.0291 -3.0290 -2.9766 -2.9765 -2.8314 -2.8312 -2.5618 -2.5617 -2.4755 -2.4751 -2.3281 -2.3278 -1.5983 -1.5983 -1.4875 -1.4874 -1.3745 -1.3745 -1.1964 -1.1964 -0.8652 -0.8652 -0.4405 -0.4403 0.3229 0.3231 0.4177 0.4178 0.6920 0.6924 k = 0.1636-1.0658-0.4371 ( 53170 PWs) bands (ev): -20.3618 -20.3615 -20.3180 -20.3178 -20.0241 -20.0240 -20.0234 -20.0233 -13.3579 -13.3578 -13.2452 -13.2450 -12.3219 -12.3218 -12.2564 -12.2563 -11.1487 -11.1486 -11.1002 -11.1001 -8.3933 -8.3932 -8.2795 -8.2794 -7.6374 -7.6370 -6.6401 -6.6399 -6.3977 -6.3974 -6.3145 -6.3145 -5.8813 -5.8811 -5.7554 -5.7553 -5.4148 -5.4148 -4.9578 -4.9577 -4.9211 -4.9210 -4.7124 -4.7124 -4.3724 -4.3724 -4.3101 -4.3100 -4.0874 -4.0872 -3.7982 -3.7980 -3.6543 -3.6541 -3.6197 -3.6195 -3.4342 -3.4340 -3.2020 -3.2018 -3.0387 -3.0385 -2.9827 -2.9825 -2.8290 -2.8288 -2.5264 -2.5263 -2.4766 -2.4763 -2.3521 -2.3518 -1.5994 -1.5994 -1.4872 -1.4871 -1.3742 -1.3741 -1.1940 -1.1940 -0.8651 -0.8650 -0.4425 -0.4423 0.3246 0.3248 0.4089 0.4090 0.6980 0.6984 k = 0.1628-1.0658-0.1417 ( 53228 PWs) bands (ev): -20.3618 -20.3615 -20.3180 -20.3178 -20.0241 -20.0240 -20.0234 -20.0233 -13.3575 -13.3574 -13.2456 -13.2455 -12.3229 -12.3228 -12.2554 -12.2553 -11.1498 -11.1496 -11.0992 -11.0990 -8.3958 -8.3957 -8.2774 -8.2773 -7.6343 -7.6339 -6.6473 -6.6471 -6.3975 -6.3972 -6.3145 -6.3145 -5.8847 -5.8845 -5.7453 -5.7451 -5.4330 -5.4329 -4.9548 -4.9547 -4.8801 -4.8801 -4.7013 -4.7013 -4.4440 -4.4440 -4.2586 -4.2586 -4.1182 -4.1180 -3.8058 -3.8057 -3.6696 -3.6694 -3.6082 -3.6081 -3.3789 -3.3788 -3.2363 -3.2361 -3.0307 -3.0305 -2.9890 -2.9888 -2.8285 -2.8283 -2.5378 -2.5376 -2.4757 -2.4752 -2.3428 -2.3425 -1.5965 -1.5964 -1.4870 -1.4869 -1.3755 -1.3754 -1.1969 -1.1969 -0.8650 -0.8649 -0.4405 -0.4403 0.3196 0.3197 0.4198 0.4199 0.6933 0.6936 k =-0.4877 0.3553 0.1297 ( 53219 PWs) bands (ev): -20.4184 -20.4181 -20.2738 -20.2731 -20.0719 -20.0709 -19.9844 -19.9843 -13.3267 -13.2985 -13.2330 -13.2133 -12.3267 -12.3027 -12.2374 -12.2008 -11.1845 -11.1615 -11.1362 -11.1155 -8.4843 -8.4087 -8.3036 -8.2785 -7.7538 -7.7436 -6.7336 -6.6978 -6.4226 -6.4178 -6.3828 -6.3782 -5.8412 -5.7969 -5.6961 -5.6874 -5.3073 -5.2231 -4.8186 -4.7631 -4.7276 -4.6331 -4.5234 -4.4601 -4.4234 -4.3280 -4.2250 -4.1616 -4.0446 -4.0320 -3.8067 -3.7584 -3.6736 -3.5649 -3.5596 -3.5327 -3.4245 -3.3768 -3.2406 -3.2339 -3.1582 -3.1114 -3.0734 -3.0478 -3.0015 -2.9858 -2.7503 -2.7480 -2.5044 -2.5019 -2.3637 -2.3281 -1.5420 -1.5389 -1.4981 -1.4949 -1.3909 -1.3877 -1.2745 -1.2729 -0.9654 -0.9592 -0.5264 -0.4521 -0.0611 -0.0477 0.4327 0.4506 0.6658 0.6814 k =-0.4862 0.3553-0.4611 ( 53244 PWs) bands (ev): -20.4184 -20.4181 -20.2742 -20.2727 -20.0724 -20.0704 -19.9844 -19.9842 -13.3377 -13.2688 -13.2585 -13.2063 -12.3374 -12.2889 -12.2565 -12.1826 -11.2066 -11.1857 -11.1109 -11.0961 -8.5222 -8.3845 -8.2912 -8.2738 -7.7578 -7.7399 -6.7542 -6.6832 -6.4252 -6.4157 -6.3845 -6.3754 -5.8641 -5.7760 -5.6960 -5.6819 -5.3400 -5.1647 -4.8427 -4.8043 -4.7107 -4.6176 -4.5342 -4.4827 -4.3955 -4.3015 -4.2522 -4.1296 -4.0553 -4.0291 -3.8275 -3.7467 -3.7119 -3.5674 -3.5561 -3.4890 -3.4169 -3.3721 -3.2503 -3.2497 -3.1599 -3.0936 -3.0806 -3.0416 -3.0068 -3.0003 -2.7463 -2.7373 -2.5118 -2.5026 -2.3780 -2.3092 -1.5438 -1.5375 -1.5000 -1.4937 -1.3957 -1.3896 -1.2735 -1.2708 -0.9660 -0.9531 -0.5669 -0.4172 -0.0667 -0.0419 0.4287 0.4554 0.6603 0.6860 k =-0.4877-1.0658 0.1297 ( 53184 PWs) bands (ev): -20.3618 -20.3615 -20.3180 -20.3178 -20.0241 -20.0241 -20.0234 -20.0233 -13.3597 -13.3596 -13.2433 -13.2432 -12.3124 -12.3123 -12.2665 -12.2665 -11.1343 -11.1343 -11.1140 -11.1139 -8.3686 -8.3685 -8.3067 -8.3066 -7.6385 -7.6381 -6.6406 -6.6404 -6.3953 -6.3950 -6.3129 -6.3129 -5.8956 -5.8954 -5.7297 -5.7295 -5.4284 -5.4284 -4.9338 -4.9336 -4.8840 -4.8838 -4.7547 -4.7547 -4.3937 -4.3937 -4.2856 -4.2856 -4.1108 -4.1106 -3.8245 -3.8244 -3.6873 -3.6872 -3.6110 -3.6109 -3.3998 -3.3997 -3.2106 -3.2104 -2.9947 -2.9945 -2.9372 -2.9371 -2.8692 -2.8690 -2.5320 -2.5319 -2.4771 -2.4767 -2.3746 -2.3743 -1.5952 -1.5951 -1.4865 -1.4864 -1.3764 -1.3764 -1.1987 -1.1987 -0.8640 -0.8640 -0.4271 -0.4269 0.3228 0.3230 0.4207 0.4208 0.6847 0.6851 k =-0.4862-1.0658-0.4611 ( 53192 PWs) bands (ev): -20.3618 -20.3615 -20.3180 -20.3178 -20.0243 -20.0242 -20.0232 -20.0232 -13.3603 -13.3602 -13.2426 -13.2424 -12.3166 -12.3165 -12.2621 -12.2621 -11.1416 -11.1416 -11.1070 -11.1070 -8.3688 -8.3687 -8.3057 -8.3056 -7.6421 -7.6417 -6.6326 -6.6324 -6.3955 -6.3952 -6.3130 -6.3130 -5.8994 -5.8992 -5.7260 -5.7258 -5.4340 -5.4340 -4.9383 -4.9381 -4.9026 -4.9024 -4.7234 -4.7233 -4.4008 -4.4007 -4.3063 -4.3062 -4.0919 -4.0918 -3.8413 -3.8413 -3.6480 -3.6478 -3.5863 -3.5863 -3.4611 -3.4610 -3.2049 -3.2048 -2.9908 -2.9908 -2.9370 -2.9368 -2.8480 -2.8479 -2.5571 -2.5570 -2.4729 -2.4727 -2.3671 -2.3669 -1.5970 -1.5969 -1.4872 -1.4871 -1.3778 -1.3777 -1.1943 -1.1943 -0.8650 -0.8650 -0.4275 -0.4273 0.3209 0.3210 0.4176 0.4177 0.6875 0.6879 k =-0.1621 0.3553-0.1537 ( 53262 PWs) bands (ev): -20.4192 -20.4173 -20.2736 -20.2732 -20.0720 -20.0707 -19.9846 -19.9841 -13.3216 -13.3044 -13.2389 -13.2060 -12.3451 -12.2657 -12.2473 -12.2100 -11.2548 -11.1363 -11.1066 -11.0957 -8.4912 -8.4123 -8.3017 -8.2761 -7.7725 -7.7305 -6.7313 -6.6952 -6.4244 -6.4139 -6.3833 -6.3765 -5.8510 -5.8090 -5.6962 -5.6625 -5.3008 -5.2342 -4.8494 -4.7339 -4.7153 -4.6544 -4.5164 -4.4859 -4.3500 -4.3093 -4.2404 -4.2033 -4.0567 -4.0165 -3.8023 -3.7436 -3.6515 -3.5738 -3.5454 -3.5151 -3.4971 -3.3898 -3.3044 -3.1755 -3.1507 -3.1100 -3.0628 -3.0312 -3.0109 -2.9899 -2.7649 -2.7199 -2.5081 -2.4998 -2.3832 -2.3369 -1.5429 -1.5380 -1.4984 -1.4921 -1.3917 -1.3895 -1.2816 -1.2666 -0.9738 -0.9501 -0.5401 -0.4175 -0.0578 -0.0511 0.4379 0.4480 0.6622 0.6767 k =-0.1636 0.3553 0.4371 ( 53271 PWs) bands (ev): -20.4184 -20.4181 -20.2738 -20.2731 -20.0719 -20.0709 -19.9844 -19.9843 -13.3271 -13.2992 -13.2322 -13.2127 -12.3158 -12.2959 -12.2506 -12.2084 -11.2192 -11.1589 -11.1218 -11.0918 -8.4605 -8.4056 -8.3347 -8.2854 -7.7538 -7.7428 -6.7319 -6.6965 -6.4224 -6.4173 -6.3818 -6.3765 -5.8502 -5.8042 -5.6936 -5.6743 -5.3060 -5.2243 -4.8291 -4.7658 -4.7274 -4.6484 -4.5004 -4.4409 -4.3556 -4.3049 -4.2805 -4.1985 -4.0552 -4.0303 -3.7920 -3.7244 -3.6191 -3.6048 -3.5699 -3.5411 -3.5010 -3.4231 -3.2220 -3.2031 -3.1378 -3.0768 -3.0577 -3.0445 -3.0183 -3.0143 -2.7567 -2.7309 -2.5090 -2.5017 -2.3739 -2.3363 -1.5427 -1.5388 -1.4974 -1.4940 -1.3950 -1.3886 -1.2778 -1.2732 -0.9653 -0.9584 -0.5141 -0.4389 -0.0598 -0.0468 0.4351 0.4501 0.6582 0.6760 k =-0.1628 0.3553 0.1417 ( 53240 PWs) bands (ev): -20.4192 -20.4174 -20.2740 -20.2729 -20.0715 -20.0712 -19.9847 -19.9841 -13.3309 -13.2778 -13.2630 -13.1995 -12.3348 -12.2697 -12.2377 -12.2284 -11.2253 -11.1502 -11.1167 -11.0995 -8.4620 -8.4078 -8.3136 -8.3025 -7.7733 -7.7245 -6.7484 -6.6768 -6.4224 -6.4163 -6.3852 -6.3743 -5.8349 -5.8167 -5.7107 -5.6605 -5.3327 -5.1767 -4.8701 -4.7987 -4.6661 -4.6128 -4.5061 -4.5029 -4.3865 -4.3016 -4.2725 -4.1670 -4.0410 -4.0333 -3.7781 -3.7188 -3.6872 -3.5665 -3.5413 -3.5307 -3.5065 -3.4120 -3.2843 -3.1739 -3.1469 -3.1141 -3.0640 -3.0294 -2.9984 -2.9899 -2.7654 -2.7299 -2.5053 -2.5020 -2.3765 -2.3415 -1.5442 -1.5363 -1.5001 -1.4904 -1.3905 -1.3885 -1.2818 -1.2691 -0.9728 -0.9545 -0.5003 -0.4509 -0.0652 -0.0459 0.4356 0.4561 0.6598 0.6729 k = 0.4877 0.3553-0.1297 ( 53219 PWs) bands (ev): -20.4184 -20.4181 -20.2738 -20.2731 -20.0719 -20.0709 -19.9844 -19.9843 -13.3267 -13.2986 -13.2330 -13.2133 -12.3267 -12.3027 -12.2374 -12.2008 -11.1845 -11.1615 -11.1362 -11.1155 -8.4843 -8.4086 -8.3037 -8.2784 -7.7536 -7.7438 -6.7337 -6.6977 -6.4226 -6.4177 -6.3827 -6.3782 -5.8412 -5.7968 -5.6961 -5.6874 -5.3073 -5.2231 -4.8186 -4.7632 -4.7277 -4.6330 -4.5234 -4.4601 -4.4234 -4.3281 -4.2250 -4.1616 -4.0446 -4.0321 -3.8067 -3.7584 -3.6736 -3.5650 -3.5596 -3.5325 -3.4245 -3.3768 -3.2406 -3.2340 -3.1582 -3.1114 -3.0734 -3.0478 -3.0015 -2.9858 -2.7504 -2.7479 -2.5045 -2.5017 -2.3637 -2.3281 -1.5421 -1.5388 -1.4981 -1.4949 -1.3909 -1.3877 -1.2745 -1.2729 -0.9655 -0.9592 -0.5265 -0.4521 -0.0611 -0.0477 0.4328 0.4505 0.6661 0.6812 ------ SPIN DOWN ---------- k = 0.1621 0.3553 0.1537 ( 53262 PWs) bands (ev): -20.3074 -20.3055 -20.1627 -20.1623 -19.9560 -19.9546 -19.8638 -19.8632 -13.2922 -13.2753 -13.2098 -13.1769 -12.3123 -12.2331 -12.2124 -12.1757 -11.2359 -11.1166 -11.0869 -11.0753 -8.4644 -8.3830 -8.2603 -8.2356 -7.6597 -7.6169 -6.6458 -6.6084 -6.3193 -6.3097 -5.9958 -5.9820 -5.8044 -5.7624 -5.6586 -5.6272 -5.2801 -5.2124 -4.8187 -4.7111 -4.6886 -4.6373 -4.4639 -4.4435 -4.3111 -4.2594 -4.1890 -4.1680 -4.0059 -3.9691 -3.7817 -3.7258 -3.6245 -3.5327 -3.5022 -3.4880 -3.3753 -3.2772 -3.2304 -3.1152 -3.0833 -3.0379 -2.9995 -2.9566 -2.9418 -2.8641 -2.7258 -2.6750 -2.2405 -2.2383 -1.1245 -1.1195 -1.1085 -1.0945 -1.0819 -1.0654 -1.0281 -1.0271 -0.8833 -0.8816 -0.6735 -0.6567 -0.3410 -0.2226 0.0368 0.0420 0.5620 0.5683 2.2436 2.2507 k = 0.1636 0.3553-0.4371 ( 53271 PWs) bands (ev): -20.3066 -20.3064 -20.1629 -20.1621 -19.9558 -19.9548 -19.8636 -19.8635 -13.2979 -13.2699 -13.2030 -13.1836 -12.2836 -12.2617 -12.2169 -12.1740 -11.2000 -11.1389 -11.1022 -11.0718 -8.4355 -8.3791 -8.2904 -8.2428 -7.6406 -7.6300 -6.6466 -6.6096 -6.3172 -6.3132 -5.9901 -5.9852 -5.8018 -5.7571 -5.6581 -5.6398 -5.2850 -5.2020 -4.7995 -4.7375 -4.7075 -4.6301 -4.4576 -4.3963 -4.3161 -4.2411 -4.2323 -4.1645 -4.0081 -3.9804 -3.7715 -3.7068 -3.6029 -3.5799 -3.5259 -3.5026 -3.3691 -3.2771 -3.1752 -3.1422 -3.0945 -3.0170 -3.0006 -2.9605 -2.9235 -2.8899 -2.7073 -2.6853 -2.2395 -2.2382 -1.1228 -1.1204 -1.1119 -1.0918 -1.0795 -1.0686 -1.0312 -1.0285 -0.8834 -0.8793 -0.6692 -0.6631 -0.3174 -0.2435 0.0331 0.0453 0.5587 0.5707 2.2406 2.2523 k = 0.1628 0.3553-0.1417 ( 53240 PWs) bands (ev): -20.3074 -20.3055 -20.1630 -20.1619 -19.9554 -19.9551 -19.8638 -19.8632 -13.3015 -13.2490 -13.2335 -13.1704 -12.3019 -12.2364 -12.2052 -12.1928 -11.2060 -11.1304 -11.0969 -11.0795 -8.4349 -8.3828 -8.2708 -8.2590 -7.6609 -7.6108 -6.6638 -6.5893 -6.3178 -6.3110 -5.9992 -5.9810 -5.7834 -5.7680 -5.6764 -5.6271 -5.3124 -5.1541 -4.8382 -4.7773 -4.6400 -4.5952 -4.4656 -4.4477 -4.3619 -4.2445 -4.2093 -4.1366 -3.9917 -3.9850 -3.7547 -3.6991 -3.6689 -3.5287 -3.5174 -3.4914 -3.3665 -3.3020 -3.1954 -3.1238 -3.0916 -3.0284 -3.0055 -2.9527 -2.9281 -2.8808 -2.7202 -2.6769 -2.2414 -2.2384 -1.1218 -1.1154 -1.1071 -1.0979 -1.0837 -1.0652 -1.0296 -1.0281 -0.8851 -0.8797 -0.6735 -0.6595 -0.3025 -0.2569 0.0300 0.0470 0.5567 0.5743 2.2422 2.2508 k = 0.1621-1.0658 0.1537 ( 53194 PWs) bands (ev): -20.2485 -20.2483 -20.2080 -20.2078 -19.9067 -19.9066 -19.9036 -19.9036 -13.3290 -13.3289 -13.2168 -13.2166 -12.2960 -12.2959 -12.2152 -12.2152 -11.1352 -11.1351 -11.0747 -11.0745 -8.3735 -8.3734 -8.2323 -8.2322 -7.5150 -7.5147 -6.5596 -6.5594 -6.2290 -6.2290 -5.9772 -5.9770 -5.8489 -5.8488 -5.7001 -5.7000 -5.4059 -5.4059 -4.9317 -4.9315 -4.8658 -4.8657 -4.6760 -4.6760 -4.3497 -4.3497 -4.2353 -4.2352 -4.0670 -4.0668 -3.8211 -3.8210 -3.6221 -3.6219 -3.5517 -3.5516 -3.2862 -3.2860 -3.1472 -3.1471 -2.9815 -2.9814 -2.9291 -2.9290 -2.7441 -2.7439 -2.4748 -2.4746 -2.1983 -2.1979 -1.1599 -1.1598 -1.0683 -1.0677 -1.0532 -1.0531 -1.0136 -1.0136 -0.8602 -0.8600 -0.4903 -0.4902 -0.2462 -0.2459 0.3535 0.3536 0.5704 0.5704 2.2556 2.2562 k = 0.1636-1.0658-0.4371 ( 53170 PWs) bands (ev): -20.2485 -20.2483 -20.2080 -20.2078 -19.9066 -19.9065 -19.9037 -19.9036 -13.3292 -13.3291 -13.2166 -13.2165 -12.2913 -12.2912 -12.2202 -12.2201 -11.1294 -11.1293 -11.0802 -11.0801 -8.3691 -8.3690 -8.2366 -8.2365 -7.5184 -7.5180 -6.5496 -6.5494 -6.2288 -6.2288 -5.9783 -5.9781 -5.8355 -5.8353 -5.7240 -5.7238 -5.3988 -5.3987 -4.9273 -4.9271 -4.8952 -4.8951 -4.6708 -4.6708 -4.3175 -4.3174 -4.2670 -4.2669 -4.0457 -4.0455 -3.7820 -3.7818 -3.6169 -3.6169 -3.6051 -3.6050 -3.2683 -3.2681 -3.1629 -3.1627 -2.9823 -2.9821 -2.9462 -2.9460 -2.7187 -2.7185 -2.4782 -2.4780 -2.2002 -2.1998 -1.1688 -1.1685 -1.0646 -1.0640 -1.0472 -1.0469 -1.0136 -1.0136 -0.8599 -0.8597 -0.4898 -0.4897 -0.2482 -0.2480 0.3555 0.3556 0.5664 0.5665 2.2568 2.2574 k = 0.1628-1.0658-0.1417 ( 53228 PWs) bands (ev): -20.2485 -20.2483 -20.2080 -20.2078 -19.9066 -19.9066 -19.9037 -19.9036 -13.3288 -13.3287 -13.2171 -13.2169 -12.2923 -12.2922 -12.2192 -12.2191 -11.1304 -11.1303 -11.0791 -11.0790 -8.3716 -8.3715 -8.2345 -8.2344 -7.5151 -7.5147 -6.5573 -6.5570 -6.2289 -6.2289 -5.9771 -5.9769 -5.8392 -5.8390 -5.7137 -5.7136 -5.4152 -5.4151 -4.9264 -4.9263 -4.8593 -4.8593 -4.6591 -4.6591 -4.3821 -4.3820 -4.2179 -4.2179 -4.0764 -4.0762 -3.7856 -3.7856 -3.6365 -3.6364 -3.5865 -3.5863 -3.2292 -3.2291 -3.1850 -3.1850 -2.9752 -2.9751 -2.9431 -2.9429 -2.7351 -2.7349 -2.4746 -2.4744 -2.1984 -2.1980 -1.1623 -1.1620 -1.0644 -1.0639 -1.0503 -1.0500 -1.0187 -1.0186 -0.8600 -0.8599 -0.4904 -0.4903 -0.2456 -0.2454 0.3526 0.3526 0.5708 0.5709 2.2563 2.2569 k =-0.4877 0.3553 0.1297 ( 53219 PWs) bands (ev): -20.3066 -20.3063 -20.1629 -20.1621 -19.9558 -19.9548 -19.8636 -19.8634 -13.2975 -13.2693 -13.2038 -13.1842 -12.2945 -12.2692 -12.2031 -12.1662 -11.1645 -11.1423 -11.1161 -11.0959 -8.4574 -8.3829 -8.2592 -8.2366 -7.6410 -7.6307 -6.6481 -6.6107 -6.3171 -6.3145 -5.9929 -5.9880 -5.7937 -5.7486 -5.6604 -5.6530 -5.2861 -5.2005 -4.7893 -4.7342 -4.7035 -4.6139 -4.4797 -4.4171 -4.3807 -4.2691 -4.1794 -4.1194 -4.0004 -3.9857 -3.7877 -3.7368 -3.6480 -3.5342 -3.5203 -3.5041 -3.2621 -3.2345 -3.1777 -3.1589 -3.1049 -3.0658 -3.0191 -3.0024 -2.9015 -2.8805 -2.7011 -2.6937 -2.2383 -2.2369 -1.1210 -1.1149 -1.1048 -1.0940 -1.0811 -1.0638 -1.0287 -1.0261 -0.8835 -0.8793 -0.6681 -0.6633 -0.3277 -0.2567 0.0330 0.0452 0.5595 0.5719 2.2414 2.2533 k =-0.4862 0.3553-0.4611 ( 53244 PWs) bands (ev): -20.3066 -20.3063 -20.1632 -20.1617 -19.9564 -19.9542 -19.8636 -19.8634 -13.3086 -13.2398 -13.2288 -13.1773 -12.3058 -12.2541 -12.2230 -12.1478 -11.1868 -11.1670 -11.0906 -11.0761 -8.4954 -8.3575 -8.2482 -8.2320 -7.6451 -7.6266 -6.6696 -6.5954 -6.3189 -6.3138 -5.9925 -5.9854 -5.8166 -5.7276 -5.6599 -5.6491 -5.3197 -5.1412 -4.8119 -4.7830 -4.6751 -4.5995 -4.4972 -4.4393 -4.3586 -4.2422 -4.1958 -4.0929 -4.0097 -3.9774 -3.8131 -3.7158 -3.6982 -3.5247 -3.5220 -3.4503 -3.2804 -3.2518 -3.1849 -3.1503 -3.1118 -3.0401 -3.0289 -3.0010 -2.9108 -2.8703 -2.7052 -2.6898 -2.2378 -2.2353 -1.1241 -1.1165 -1.1092 -1.0983 -1.0721 -1.0680 -1.0298 -1.0219 -0.8848 -0.8765 -0.6690 -0.6606 -0.3641 -0.2218 0.0266 0.0496 0.5541 0.5775 2.2364 2.2590 k =-0.4877-1.0658 0.1297 ( 53184 PWs) bands (ev): -20.2486 -20.2483 -20.2080 -20.2078 -19.9066 -19.9065 -19.9037 -19.9036 -13.3310 -13.3309 -13.2148 -13.2146 -12.2816 -12.2815 -12.2306 -12.2306 -11.1149 -11.1148 -11.0942 -11.0941 -8.3444 -8.3443 -8.2639 -8.2638 -7.5193 -7.5189 -6.5510 -6.5508 -6.2272 -6.2272 -5.9715 -5.9714 -5.8503 -5.8501 -5.6978 -5.6976 -5.4122 -5.4122 -4.9107 -4.9105 -4.8595 -4.8593 -4.7151 -4.7151 -4.3198 -4.3198 -4.2566 -4.2566 -4.0686 -4.0683 -3.7964 -3.7963 -3.6590 -3.6588 -3.5825 -3.5823 -3.2638 -3.2637 -3.1722 -3.1720 -2.9261 -2.9260 -2.8864 -2.8862 -2.7843 -2.7841 -2.4832 -2.4830 -2.1980 -2.1976 -1.1566 -1.1563 -1.0777 -1.0774 -1.0548 -1.0545 -1.0188 -1.0188 -0.8608 -0.8606 -0.4893 -0.4893 -0.2341 -0.2338 0.3539 0.3540 0.5710 0.5710 2.2547 2.2553 k =-0.4862-1.0658-0.4611 ( 53192 PWs) bands (ev): -20.2486 -20.2483 -20.2080 -20.2078 -19.9066 -19.9066 -19.9037 -19.9036 -13.3316 -13.3315 -13.2140 -13.2139 -12.2855 -12.2854 -12.2266 -12.2265 -11.1223 -11.1223 -11.0870 -11.0870 -8.3438 -8.3437 -8.2638 -8.2637 -7.5230 -7.5227 -6.5420 -6.5418 -6.2273 -6.2273 -5.9731 -5.9729 -5.8550 -5.8548 -5.6928 -5.6926 -5.4182 -5.4182 -4.9153 -4.9152 -4.8786 -4.8783 -4.6800 -4.6799 -4.3349 -4.3348 -4.2690 -4.2689 -4.0529 -4.0528 -3.8227 -3.8227 -3.6066 -3.6064 -3.5697 -3.5697 -3.3194 -3.3192 -3.1575 -3.1574 -2.9440 -2.9440 -2.8708 -2.8707 -2.7726 -2.7724 -2.4881 -2.4879 -2.1985 -2.1981 -1.1560 -1.1559 -1.0829 -1.0825 -1.0575 -1.0573 -1.0105 -1.0105 -0.8609 -0.8607 -0.4898 -0.4898 -0.2341 -0.2338 0.3548 0.3549 0.5679 0.5679 2.2545 2.2551 k =-0.1621 0.3553-0.1537 ( 53262 PWs) bands (ev): -20.3074 -20.3055 -20.1627 -20.1623 -19.9560 -19.9546 -19.8638 -19.8632 -13.2921 -13.2754 -13.2098 -13.1769 -12.3123 -12.2330 -12.2125 -12.1757 -11.2359 -11.1167 -11.0868 -11.0753 -8.4644 -8.3829 -8.2603 -8.2357 -7.6597 -7.6169 -6.6457 -6.6084 -6.3193 -6.3097 -5.9958 -5.9820 -5.8046 -5.7623 -5.6586 -5.6273 -5.2801 -5.2124 -4.8188 -4.7110 -4.6885 -4.6374 -4.4639 -4.4435 -4.3110 -4.2594 -4.1890 -4.1679 -4.0061 -3.9690 -3.7816 -3.7258 -3.6244 -3.5327 -3.5020 -3.4882 -3.3752 -3.2772 -3.2306 -3.1152 -3.0835 -3.0380 -2.9995 -2.9564 -2.9418 -2.8642 -2.7258 -2.6750 -2.2404 -2.2384 -1.1245 -1.1192 -1.1084 -1.0945 -1.0822 -1.0654 -1.0280 -1.0272 -0.8834 -0.8815 -0.6735 -0.6567 -0.3410 -0.2226 0.0368 0.0420 0.5620 0.5683 2.2441 2.2502 k =-0.1636 0.3553 0.4371 ( 53271 PWs) bands (ev): -20.3066 -20.3064 -20.1629 -20.1621 -19.9558 -19.9548 -19.8636 -19.8635 -13.2979 -13.2699 -13.2030 -13.1836 -12.2836 -12.2617 -12.2169 -12.1741 -11.2000 -11.1389 -11.1022 -11.0718 -8.4355 -8.3791 -8.2902 -8.2429 -7.6409 -7.6297 -6.6466 -6.6097 -6.3172 -6.3133 -5.9900 -5.9853 -5.8019 -5.7570 -5.6580 -5.6399 -5.2850 -5.2020 -4.7995 -4.7374 -4.7076 -4.6301 -4.4576 -4.3962 -4.3161 -4.2410 -4.2324 -4.1644 -4.0082 -3.9804 -3.7714 -3.7069 -3.6027 -3.5799 -3.5261 -3.5025 -3.3689 -3.2771 -3.1753 -3.1421 -3.0946 -3.0172 -3.0005 -2.9603 -2.9234 -2.8900 -2.7072 -2.6854 -2.2392 -2.2384 -1.1226 -1.1204 -1.1119 -1.0919 -1.0792 -1.0688 -1.0312 -1.0285 -0.8834 -0.8793 -0.6693 -0.6631 -0.3174 -0.2435 0.0331 0.0454 0.5587 0.5706 2.2407 2.2522 k =-0.1628 0.3553 0.1417 ( 53240 PWs) bands (ev): -20.3074 -20.3055 -20.1630 -20.1619 -19.9554 -19.9551 -19.8638 -19.8632 -13.3015 -13.2490 -13.2335 -13.1704 -12.3019 -12.2364 -12.2052 -12.1928 -11.2060 -11.1304 -11.0970 -11.0794 -8.4350 -8.3827 -8.2708 -8.2591 -7.6610 -7.6108 -6.6637 -6.5893 -6.3178 -6.3110 -5.9991 -5.9810 -5.7835 -5.7679 -5.6764 -5.6272 -5.3124 -5.1541 -4.8382 -4.7773 -4.6399 -4.5954 -4.4656 -4.4477 -4.3619 -4.2445 -4.2092 -4.1366 -3.9914 -3.9852 -3.7547 -3.6991 -3.6689 -3.5287 -3.5174 -3.4915 -3.3663 -3.3021 -3.1953 -3.1239 -3.0917 -3.0284 -3.0055 -2.9525 -2.9281 -2.8808 -2.7202 -2.6770 -2.2413 -2.2384 -1.1215 -1.1152 -1.1070 -1.0983 -1.0842 -1.0648 -1.0296 -1.0282 -0.8851 -0.8797 -0.6736 -0.6595 -0.3026 -0.2568 0.0300 0.0470 0.5567 0.5743 2.2423 2.2508 k = 0.4877 0.3553-0.1297 ( 53219 PWs) bands (ev): -20.3066 -20.3063 -20.1629 -20.1621 -19.9558 -19.9548 -19.8636 -19.8634 -13.2975 -13.2693 -13.2038 -13.1842 -12.2945 -12.2692 -12.2032 -12.1662 -11.1645 -11.1423 -11.1161 -11.0959 -8.4574 -8.3829 -8.2594 -8.2365 -7.6409 -7.6308 -6.6482 -6.6106 -6.3171 -6.3145 -5.9929 -5.9879 -5.7938 -5.7485 -5.6605 -5.6530 -5.2862 -5.2005 -4.7892 -4.7343 -4.7037 -4.6137 -4.4798 -4.4171 -4.3807 -4.2691 -4.1794 -4.1194 -4.0004 -3.9858 -3.7878 -3.7368 -3.6480 -3.5342 -3.5203 -3.5040 -3.2620 -3.2344 -3.1778 -3.1589 -3.1050 -3.0657 -3.0190 -3.0025 -2.9014 -2.8805 -2.7011 -2.6937 -2.2383 -2.2369 -1.1211 -1.1148 -1.1045 -1.0941 -1.0814 -1.0637 -1.0286 -1.0261 -0.8836 -0.8793 -0.6681 -0.6633 -0.3278 -0.2566 0.0330 0.0452 0.5596 0.5718 2.2416 2.2531 highest occupied, lowest unoccupied level (ev): 0.6984 2.2364 ! total energy = -693.83840184 Ry Harris-Foulkes estimate = -693.83840213 Ry estimated scf accuracy < 0.00000064 Ry The total energy is the sum of the following terms: one-electron contribution = -727.40407730 Ry hartree contribution = 435.58081414 Ry xc contribution = -173.97135543 Ry ewald contribution = -228.04378325 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.01733032 -0.04659876 0.03369793 atom 3 type 3 force = 0.02021541 -0.04610472 0.03179431 atom 4 type 2 force = -0.00620909 0.02496956 -0.01358775 atom 5 type 4 force = 0.01671440 -0.04835553 0.02975427 atom 6 type 2 force = 0.02174889 0.00130351 -0.01114936 atom 7 type 4 force = -0.01546729 0.01799552 0.01242309 atom 8 type 4 force = -0.02108940 -0.02404686 -0.00596337 atom 9 type 4 force = 0.00704973 -0.00750466 0.01895637 atom 10 type 2 force = -0.02206251 0.06900249 -0.04999530 atom 11 type 2 force = -0.02071670 0.00105095 0.01510198 atom 12 type 4 force = 0.00440463 -0.02347656 -0.02229181 atom 13 type 4 force = 0.02078293 0.01721214 -0.00689554 atom 14 type 4 force = 0.01290276 -0.00800777 0.01317124 atom 15 type 2 force = -0.03534539 0.06706429 -0.04344247 atom 16 type 3 force = -0.01733032 0.04659876 -0.03369793 atom 17 type 3 force = -0.02021541 0.04610472 -0.03179431 atom 18 type 2 force = 0.00620909 -0.02496956 0.01358775 atom 19 type 4 force = -0.01671440 0.04835553 -0.02975427 atom 20 type 2 force = -0.02174889 -0.00130351 0.01114936 atom 21 type 4 force = 0.01546729 -0.01799552 -0.01242309 atom 22 type 4 force = 0.02108940 0.02404686 0.00596337 atom 23 type 4 force = -0.00704973 0.00750466 -0.01895637 atom 24 type 2 force = 0.02206251 -0.06900249 0.04999530 atom 25 type 2 force = 0.02071670 -0.00105095 -0.01510198 atom 26 type 4 force = -0.00440463 0.02347656 0.02229181 atom 27 type 4 force = -0.02078293 -0.01721214 0.00689554 atom 28 type 4 force = -0.01290276 0.00800777 -0.01317124 atom 29 type 2 force = 0.03534539 -0.06706429 0.04344247 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = -0.01732087 -0.04680272 -0.03360083 atom 32 type 3 force = -0.02032129 -0.04589515 -0.03183911 atom 33 type 2 force = 0.00620718 0.02491845 0.01335482 atom 34 type 4 force = -0.01673515 -0.04833385 -0.02971702 atom 35 type 2 force = -0.02175551 0.00130198 0.01132330 atom 36 type 4 force = 0.01547197 0.01798549 -0.01242988 atom 37 type 4 force = 0.02109952 -0.02405710 0.00596007 atom 38 type 4 force = -0.00705520 -0.00752648 -0.01899305 atom 39 type 2 force = 0.02209819 0.06914341 0.05011347 atom 40 type 2 force = 0.02070156 0.00110121 -0.01514049 atom 41 type 4 force = -0.00440494 -0.02346717 0.02225654 atom 42 type 4 force = -0.02076611 0.01720117 0.00686655 atom 43 type 4 force = -0.01291826 -0.00803617 -0.01324985 atom 44 type 2 force = 0.03536166 0.06700289 0.04346138 atom 45 type 3 force = 0.01732087 0.04680272 0.03360083 atom 46 type 3 force = 0.02032129 0.04589515 0.03183911 atom 47 type 2 force = -0.00620718 -0.02491845 -0.01335482 atom 48 type 4 force = 0.01673515 0.04833385 0.02971702 atom 49 type 2 force = 0.02175551 -0.00130198 -0.01132330 atom 50 type 4 force = -0.01547197 -0.01798549 0.01242988 atom 51 type 4 force = -0.02109952 0.02405710 -0.00596007 atom 52 type 4 force = 0.00705520 0.00752648 0.01899305 atom 53 type 2 force = -0.02209819 -0.06914341 -0.05011347 atom 54 type 2 force = -0.02070156 -0.00110121 0.01514049 atom 55 type 4 force = 0.00440494 0.02346717 -0.02225654 atom 56 type 4 force = 0.02076611 -0.01720117 -0.00686655 atom 57 type 4 force = 0.01291826 0.00803617 0.01324985 atom 58 type 2 force = -0.03536166 -0.06700289 -0.04346138 Total force = 0.361336 Total SCF correction = 0.001793 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -18.29 -0.00017778 -0.00000003 0.00006961 -26.15 -0.00 10.24 -0.00000003 -0.00009382 0.00000005 -0.00 -13.80 0.01 0.00006961 0.00000005 -0.00010136 10.24 0.01 -14.91 number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -693.5873341568 Ry enthalpy new = -693.8384018444 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0837437016 bohr new conv_thr = 0.0000006914 Ry new unit-cell volume = 3966.72054 a.u.^3 ( 587.80733 Ang^3 ) density = 1.47894 g/cm^3 CELL_PARAMETERS (angstrom) 10.529083980 -0.000030533 0.036088885 -0.000013737 4.816048329 0.000004420 -0.416842250 0.000012160 11.590443139 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.398329551 0.966394899 11.570011861 O 0.349513614 0.938514042 10.037668718 C 9.033770018 2.515041132 9.788352971 H 8.705296653 3.349451415 9.229372885 C 0.602172637 2.607397292 8.325919454 H 1.251043342 1.864997565 7.884023088 H 1.212560924 3.412036233 8.732236521 H -0.051769352 3.025733384 7.562288925 C 8.164079326 2.000857474 10.772906798 C 6.806910519 2.674920417 10.994232127 H 7.324011708 3.442251679 0.169663761 H 6.085929718 1.940325840 11.325195929 H 6.459972547 3.146789216 10.076244538 C -0.227442163 1.973745096 9.445064212 O 1.713898442 3.849635058 0.056524583 O 9.762714380 3.877515914 1.588867736 C 1.078457975 2.300988824 1.838183483 H 1.406931340 1.466578541 2.397163558 C 9.510055357 2.208632665 3.300616990 H 8.861184652 2.951032392 3.742513366 H 8.899667069 1.403993724 2.894299923 H 10.163997356 1.790296573 4.064247528 C 1.948148667 2.815172482 0.853629645 C 3.305317474 2.141109540 0.632304316 H 2.788216286 1.373778278 11.456872693 H 4.026298276 2.875704117 0.301340525 H 3.652255447 1.669240741 1.550291905 C 10.339670157 2.842284860 2.181472242 Cu 5.056114002 2.408014978 5.813268222 O 6.770014427 3.374276418 5.870133144 O 4.289702575 3.346593171 7.365770054 C 6.134576227 0.107007080 7.651394204 H 6.463052423 0.941451869 8.210444574 C 4.037104897 0.199336674 9.077818300 H 3.388226353 4.273022399 9.519680709 H 3.426712447 1.003993279 8.671471661 H 4.691030866 0.617679341 9.841389918 C 7.004326243 4.408967006 6.666994656 C 8.361457653 0.266894921 6.445427847 H 8.261173492 1.034263829 5.679632430 H 9.082433443 4.348303179 6.114568803 H 8.708361677 0.738728650 7.363481158 C 4.866732946 4.381692742 7.958564051 O 3.342213577 1.441753539 5.756403299 O 5.822525419 1.469436785 4.260766400 C 3.977651766 4.709022876 3.975142239 H 3.649175570 3.874578087 3.416091869 C 6.075123107 4.616693283 2.548718153 H 6.724001640 0.543007557 2.106855734 H 6.685515547 3.812036677 2.955064783 H 5.421197128 4.198350615 1.785146536 C 3.107901750 0.407062950 4.959541797 C 1.750770340 4.549135036 5.181108597 H 1.851054501 3.781766128 5.946904013 H 1.029794551 0.467726777 5.511967651 H 1.403866316 4.077301306 4.263055295 C 5.245495058 0.434337214 3.667972403 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 175.75190, renormalised to 178.00000 total cpu time spent up to now is 1857.3 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.0 total cpu time spent up to now is 1939.6 secs total energy = -693.40304848 Ry Harris-Foulkes estimate = -701.98816905 Ry estimated scf accuracy < 0.49215172 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.29 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.76E-04, avg # of iterations = 6.4 total cpu time spent up to now is 1988.1 secs total energy = -692.30709987 Ry Harris-Foulkes estimate = -694.57681394 Ry estimated scf accuracy < 12.51656344 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.19 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.76E-04, avg # of iterations = 6.0 total cpu time spent up to now is 2027.6 secs total energy = -693.82080507 Ry Harris-Foulkes estimate = -693.94586681 Ry estimated scf accuracy < 0.33824892 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.30 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 2.9 total cpu time spent up to now is 2049.7 secs total energy = -693.85314353 Ry Harris-Foulkes estimate = -693.86020479 Ry estimated scf accuracy < 0.03062691 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.31 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.72E-05, avg # of iterations = 2.4 total cpu time spent up to now is 2073.6 secs total energy = -693.85612676 Ry Harris-Foulkes estimate = -693.85797478 Ry estimated scf accuracy < 0.01111162 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.24E-06, avg # of iterations = 2.1 total cpu time spent up to now is 2093.0 secs total energy = -693.85711942 Ry Harris-Foulkes estimate = -693.85726413 Ry estimated scf accuracy < 0.00353133 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.98E-06, avg # of iterations = 3.0 total cpu time spent up to now is 2118.6 secs total energy = -693.85769254 Ry Harris-Foulkes estimate = -693.85794797 Ry estimated scf accuracy < 0.00179136 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 2.3 total cpu time spent up to now is 2138.0 secs total energy = -693.85762852 Ry Harris-Foulkes estimate = -693.85778607 Ry estimated scf accuracy < 0.00099940 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.36 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.61E-07, avg # of iterations = 1.7 total cpu time spent up to now is 2156.0 secs total energy = -693.85758654 Ry Harris-Foulkes estimate = -693.85765988 Ry estimated scf accuracy < 0.00044622 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.36 Bohr mag/cell iteration # 10 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.51E-07, avg # of iterations = 3.5 total cpu time spent up to now is 2176.4 secs total energy = -693.85759695 Ry Harris-Foulkes estimate = -693.85760992 Ry estimated scf accuracy < 0.00013150 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 11 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.39E-08, avg # of iterations = 2.1 total cpu time spent up to now is 2195.1 secs total energy = -693.85758459 Ry Harris-Foulkes estimate = -693.85760290 Ry estimated scf accuracy < 0.00005310 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 12 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.98E-08, avg # of iterations = 3.8 total cpu time spent up to now is 2218.2 secs total energy = -693.85759968 Ry Harris-Foulkes estimate = -693.85760019 Ry estimated scf accuracy < 0.00000187 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 13 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 8.5057 magn: 0.6280 constr: 0.0000 atom: 2 charge: 3.3752 magn: 0.0637 constr: 0.0000 atom: 3 charge: 3.3750 magn: 0.0644 constr: 0.0000 atom: 4 charge: 0.6237 magn: 0.0011 constr: 0.0000 atom: 5 charge: 0.4406 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6188 magn: 0.0022 constr: 0.0000 atom: 7 charge: 0.4303 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.4186 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4289 magn: 0.0003 constr: 0.0000 atom: 10 charge: 0.5832 magn: -0.0011 constr: 0.0000 atom: 11 charge: 0.6181 magn: 0.0022 constr: 0.0000 atom: 12 charge: 0.4186 magn: -0.0002 constr: 0.0000 atom: 13 charge: 0.4329 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.4294 magn: 0.0003 constr: 0.0000 atom: 15 charge: 0.5818 magn: -0.0012 constr: 0.0000 atom: 16 charge: 3.3752 magn: 0.0637 constr: 0.0000 atom: 17 charge: 3.3750 magn: 0.0644 constr: 0.0000 atom: 18 charge: 0.6237 magn: 0.0011 constr: 0.0000 atom: 19 charge: 0.4406 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6188 magn: 0.0022 constr: 0.0000 atom: 21 charge: 0.4303 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.4186 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4289 magn: 0.0003 constr: 0.0000 atom: 24 charge: 0.5832 magn: -0.0011 constr: 0.0000 atom: 25 charge: 0.6181 magn: 0.0022 constr: 0.0000 atom: 26 charge: 0.4186 magn: -0.0002 constr: 0.0000 atom: 27 charge: 0.4329 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.4294 magn: 0.0003 constr: 0.0000 atom: 29 charge: 0.5818 magn: -0.0012 constr: 0.0000 atom: 30 charge: 8.5056 magn: 0.6279 constr: 0.0000 atom: 31 charge: 3.3748 magn: 0.0638 constr: 0.0000 atom: 32 charge: 3.3746 magn: 0.0644 constr: 0.0000 atom: 33 charge: 0.6232 magn: 0.0011 constr: 0.0000 atom: 34 charge: 0.4406 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6201 magn: 0.0022 constr: 0.0000 atom: 36 charge: 0.4306 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.4183 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4289 magn: 0.0003 constr: 0.0000 atom: 39 charge: 0.5821 magn: -0.0011 constr: 0.0000 atom: 40 charge: 0.6178 magn: 0.0022 constr: 0.0000 atom: 41 charge: 0.4183 magn: -0.0002 constr: 0.0000 atom: 42 charge: 0.4322 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.4290 magn: 0.0003 constr: 0.0000 atom: 44 charge: 0.5831 magn: -0.0012 constr: 0.0000 atom: 45 charge: 3.3748 magn: 0.0638 constr: 0.0000 atom: 46 charge: 3.3746 magn: 0.0644 constr: 0.0000 atom: 47 charge: 0.6232 magn: 0.0011 constr: 0.0000 atom: 48 charge: 0.4406 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6201 magn: 0.0022 constr: 0.0000 atom: 50 charge: 0.4306 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.4183 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4289 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.5821 magn: -0.0011 constr: 0.0000 atom: 54 charge: 0.6178 magn: 0.0022 constr: 0.0000 atom: 55 charge: 0.4183 magn: -0.0002 constr: 0.0000 atom: 56 charge: 0.4322 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.4290 magn: 0.0003 constr: 0.0000 atom: 58 charge: 0.5831 magn: -0.0012 constr: 0.0000 total cpu time spent up to now is 2247.0 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1627 0.3569 0.1542 ( 53262 PWs) bands (ev): -19.6085 -19.6057 -19.4193 -19.4185 -19.2103 -19.2083 -19.0979 -19.0968 -13.5634 -13.5434 -13.4730 -13.4387 -12.5105 -12.4278 -12.4068 -12.3702 -11.4357 -11.3187 -11.2873 -11.2707 -8.5993 -8.5258 -8.4247 -8.3920 -7.6572 -7.6190 -6.6719 -6.6356 -6.2388 -6.2284 -6.1963 -6.1865 -5.8674 -5.8335 -5.7210 -5.7060 -5.1599 -5.0870 -4.7551 -4.6786 -4.6199 -4.6020 -4.4029 -4.3308 -4.1973 -4.1573 -4.0833 -4.0686 -4.0131 -3.9690 -3.9066 -3.8563 -3.8261 -3.7471 -3.5711 -3.4458 -3.3942 -3.3310 -3.3068 -3.2301 -3.1209 -3.0634 -2.8857 -2.8629 -2.8062 -2.8007 -2.4767 -2.4619 -2.4201 -2.4018 -2.3278 -2.2828 -1.4022 -1.3956 -1.3105 -1.3039 -1.2124 -1.1965 -1.1113 -1.1077 -0.8498 -0.8275 -0.5170 -0.4106 -0.1452 -0.1420 0.4050 0.4114 0.9357 0.9449 k = 0.1648 0.3569-0.4390 ( 53271 PWs) bands (ev): -19.6074 -19.6069 -19.4195 -19.4183 -19.2101 -19.2085 -19.0977 -19.0970 -13.5684 -13.5386 -13.4672 -13.4445 -12.4805 -12.4588 -12.4114 -12.3676 -11.3998 -11.3361 -11.3030 -11.2716 -8.5671 -8.5192 -8.4549 -8.4037 -7.6417 -7.6295 -6.6736 -6.6374 -6.2379 -6.2324 -6.1917 -6.1872 -5.8605 -5.8272 -5.7320 -5.7118 -5.1706 -5.0723 -4.7275 -4.6854 -4.6453 -4.5896 -4.3891 -4.3441 -4.1755 -4.1449 -4.1310 -4.0750 -4.0013 -3.9364 -3.8924 -3.8795 -3.8336 -3.7861 -3.5589 -3.4785 -3.3613 -3.3167 -3.2830 -3.2641 -3.1166 -3.0496 -2.8857 -2.8769 -2.8056 -2.7992 -2.4673 -2.4596 -2.4251 -2.4187 -2.3090 -2.2874 -1.4022 -1.3974 -1.3101 -1.3052 -1.2129 -1.2031 -1.1125 -1.1024 -0.8435 -0.8359 -0.4937 -0.4290 -0.1481 -0.1377 0.4020 0.4130 0.9322 0.9461 k = 0.1638 0.3569-0.1424 ( 53240 PWs) bands (ev): -19.6085 -19.6058 -19.4198 -19.4180 -19.2097 -19.2089 -19.0979 -19.0968 -13.5737 -13.5090 -13.5051 -13.4309 -12.4999 -12.4314 -12.3998 -12.3872 -11.4045 -11.3297 -11.2990 -11.2773 -8.5724 -8.5163 -8.4300 -8.4262 -7.6607 -7.6119 -6.6899 -6.6170 -6.2364 -6.2308 -6.1986 -6.1845 -5.8551 -5.8315 -5.7366 -5.7063 -5.1990 -5.0126 -4.7747 -4.7480 -4.5878 -4.5367 -4.4376 -4.3451 -4.2181 -4.1358 -4.0937 -4.0638 -3.9990 -3.9492 -3.9231 -3.8636 -3.8135 -3.7686 -3.5570 -3.4694 -3.3651 -3.3425 -3.3091 -3.2238 -3.1062 -3.0751 -2.8900 -2.8627 -2.8115 -2.7967 -2.4713 -2.4596 -2.4213 -2.4123 -2.3175 -2.2884 -1.4045 -1.3932 -1.3128 -1.3017 -1.2085 -1.1978 -1.1143 -1.1071 -0.8487 -0.8321 -0.4826 -0.4405 -0.1505 -0.1378 0.4010 0.4174 0.9343 0.9439 k = 0.1627-1.0708 0.1542 ( 53194 PWs) bands (ev): -19.5412 -19.5407 -19.4677 -19.4672 -19.1551 -19.1544 -19.1404 -19.1397 -13.6068 -13.6066 -13.4772 -13.4771 -12.4948 -12.4947 -12.4115 -12.4113 -11.3366 -11.3365 -11.2756 -11.2756 -8.5172 -8.5170 -8.3993 -8.3991 -7.5270 -7.5269 -6.5765 -6.5764 -6.1961 -6.1955 -6.1421 -6.1420 -5.9183 -5.9182 -5.7905 -5.7904 -5.2729 -5.2728 -4.8745 -4.8745 -4.8016 -4.8016 -4.5908 -4.5907 -4.2013 -4.2012 -4.1078 -4.1076 -4.0789 -4.0786 -3.9587 -3.9584 -3.7711 -3.7710 -3.4611 -3.4609 -3.4116 -3.4112 -3.3132 -3.3129 -2.9683 -2.9681 -2.8821 -2.8818 -2.7133 -2.7129 -2.4274 -2.4262 -2.3385 -2.3381 -2.1091 -2.1089 -1.4787 -1.4774 -1.2892 -1.2879 -1.1341 -1.1339 -1.1060 -1.1048 -0.6900 -0.6892 -0.4259 -0.4257 0.2199 0.2199 0.4162 0.4164 0.9592 0.9592 k = 0.1648-1.0708-0.4390 ( 53170 PWs) bands (ev): -19.5412 -19.5407 -19.4677 -19.4672 -19.1551 -19.1544 -19.1404 -19.1397 -13.6070 -13.6069 -13.4771 -13.4770 -12.4899 -12.4897 -12.4168 -12.4166 -11.3295 -11.3294 -11.2823 -11.2823 -8.5123 -8.5121 -8.4042 -8.4039 -7.5306 -7.5304 -6.5676 -6.5674 -6.1971 -6.1966 -6.1406 -6.1406 -5.9007 -5.9006 -5.8123 -5.8121 -5.2637 -5.2636 -4.8828 -4.8827 -4.8407 -4.8406 -4.5812 -4.5811 -4.1982 -4.1980 -4.0920 -4.0918 -4.0163 -4.0161 -3.9520 -3.9519 -3.8314 -3.8312 -3.4730 -3.4729 -3.4172 -3.4168 -3.2889 -3.2885 -2.9630 -2.9629 -2.9013 -2.9010 -2.7122 -2.7119 -2.4288 -2.4277 -2.3223 -2.3219 -2.1178 -2.1176 -1.4799 -1.4786 -1.2887 -1.2874 -1.1351 -1.1349 -1.1039 -1.1028 -0.6899 -0.6891 -0.4277 -0.4275 0.2214 0.2215 0.4117 0.4119 0.9617 0.9617 k = 0.1637-1.0708-0.1424 ( 53228 PWs) bands (ev): -19.5412 -19.5407 -19.4677 -19.4672 -19.1551 -19.1544 -19.1404 -19.1397 -13.6066 -13.6065 -13.4775 -13.4774 -12.4909 -12.4907 -12.4158 -12.4156 -11.3304 -11.3304 -11.2814 -11.2813 -8.5146 -8.5144 -8.4023 -8.4020 -7.5272 -7.5270 -6.5746 -6.5744 -6.1961 -6.1955 -6.1418 -6.1417 -5.9049 -5.9048 -5.8072 -5.8071 -5.2811 -5.2811 -4.8654 -4.8654 -4.7960 -4.7960 -4.5895 -4.5894 -4.2336 -4.2335 -4.1152 -4.1150 -4.0227 -4.0225 -3.9434 -3.9431 -3.8210 -3.8209 -3.4404 -3.4402 -3.4132 -3.4129 -3.3194 -3.3192 -2.9632 -2.9630 -2.8911 -2.8908 -2.7160 -2.7156 -2.4268 -2.4257 -2.3247 -2.3243 -2.1188 -2.1187 -1.4763 -1.4750 -1.2886 -1.2873 -1.1385 -1.1383 -1.1034 -1.1024 -0.6899 -0.6891 -0.4255 -0.4253 0.2179 0.2180 0.4173 0.4175 0.9599 0.9600 k =-0.4902 0.3569 0.1307 ( 53219 PWs) bands (ev): -19.6073 -19.6069 -19.4195 -19.4183 -19.2102 -19.2085 -19.0977 -19.0969 -13.5683 -13.5384 -13.4675 -13.4448 -12.4901 -12.4651 -12.3991 -12.3610 -11.3605 -11.3464 -11.3117 -11.2977 -8.5911 -8.5186 -8.4247 -8.4000 -7.6428 -7.6303 -6.6732 -6.6361 -6.2363 -6.2316 -6.1949 -6.1902 -5.8541 -5.8182 -5.7364 -5.7277 -5.1698 -5.0689 -4.7281 -4.6894 -4.6430 -4.5761 -4.4220 -4.3780 -4.1876 -4.1408 -4.0908 -4.0635 -4.0083 -3.9526 -3.9297 -3.8530 -3.8372 -3.7571 -3.4822 -3.4540 -3.3674 -3.3287 -3.3056 -3.3018 -3.1178 -3.0679 -2.8847 -2.8782 -2.8011 -2.7965 -2.4682 -2.4615 -2.4239 -2.4139 -2.3067 -2.2784 -1.4017 -1.3970 -1.3108 -1.3059 -1.2060 -1.2005 -1.1128 -1.1046 -0.8423 -0.8351 -0.5038 -0.4398 -0.1486 -0.1380 0.4020 0.4140 0.9356 0.9487 k =-0.4882 0.3569-0.4625 ( 53244 PWs) bands (ev): -19.6073 -19.6069 -19.4200 -19.4178 -19.2108 -19.2078 -19.0977 -19.0969 -13.5797 -13.5017 -13.5005 -13.4368 -12.5012 -12.4500 -12.4195 -12.3420 -11.3832 -11.3729 -11.2856 -11.2765 -8.6286 -8.4998 -8.4090 -8.3948 -7.6479 -7.6241 -6.6945 -6.6214 -6.2394 -6.2301 -6.1957 -6.1867 -5.8738 -5.8065 -5.7341 -5.7219 -5.2059 -4.9896 -4.7556 -4.7524 -4.5910 -4.5657 -4.4360 -4.3900 -4.2079 -4.1117 -4.0980 -4.0553 -3.9976 -3.9683 -3.9078 -3.8851 -3.8508 -3.7069 -3.4944 -3.4502 -3.3720 -3.3256 -3.3248 -3.2942 -3.1348 -3.0412 -2.8935 -2.8887 -2.7953 -2.7871 -2.4679 -2.4597 -2.4294 -2.4116 -2.3196 -2.2639 -1.4047 -1.3955 -1.3132 -1.3040 -1.2138 -1.2041 -1.1119 -1.0968 -0.8443 -0.8301 -0.5376 -0.4089 -0.1524 -0.1337 0.3971 0.4183 0.9297 0.9546 k =-0.4902-1.0708 0.1307 ( 53184 PWs) bands (ev): -19.5412 -19.5407 -19.4677 -19.4672 -19.1551 -19.1544 -19.1405 -19.1397 -13.6088 -13.6086 -13.4752 -13.4752 -12.4794 -12.4793 -12.4279 -12.4278 -11.3159 -11.3159 -11.2954 -11.2954 -8.4864 -8.4862 -8.4320 -8.4318 -7.5305 -7.5304 -6.5726 -6.5724 -6.1923 -6.1918 -6.1402 -6.1401 -5.9134 -5.9133 -5.7916 -5.7914 -5.2750 -5.2750 -4.8636 -4.8636 -4.7960 -4.7960 -4.6182 -4.6182 -4.2242 -4.2241 -4.1146 -4.1145 -4.0252 -4.0249 -3.9319 -3.9317 -3.8320 -3.8320 -3.4802 -3.4800 -3.4161 -3.4157 -3.2937 -3.2935 -2.9312 -2.9312 -2.8703 -2.8700 -2.7338 -2.7334 -2.4296 -2.4285 -2.3389 -2.3385 -2.1210 -2.1209 -1.4760 -1.4746 -1.2879 -1.2866 -1.1376 -1.1374 -1.1057 -1.1046 -0.6893 -0.6885 -0.4170 -0.4168 0.2198 0.2198 0.4174 0.4176 0.9558 0.9558 k =-0.4882-1.0708-0.4625 ( 53192 PWs) bands (ev): -19.5412 -19.5407 -19.4677 -19.4672 -19.1551 -19.1544 -19.1405 -19.1397 -13.6093 -13.6092 -13.4746 -13.4745 -12.4837 -12.4836 -12.4233 -12.4232 -11.3255 -11.3255 -11.2862 -11.2862 -8.4877 -8.4875 -8.4300 -8.4298 -7.5344 -7.5342 -6.5639 -6.5637 -6.1938 -6.1932 -6.1393 -6.1392 -5.9209 -5.9208 -5.7816 -5.7815 -5.2829 -5.2828 -4.8658 -4.8657 -4.8263 -4.8263 -4.5843 -4.5842 -4.2209 -4.2208 -4.1141 -4.1140 -4.0059 -4.0058 -3.9805 -3.9803 -3.7951 -3.7950 -3.5123 -3.5122 -3.4033 -3.4028 -3.2801 -3.2797 -2.9551 -2.9551 -2.8535 -2.8533 -2.7266 -2.7262 -2.4297 -2.4285 -2.3528 -2.3524 -2.1116 -2.1114 -1.4777 -1.4763 -1.2888 -1.2875 -1.1407 -1.1403 -1.1012 -1.1002 -0.6901 -0.6893 -0.4173 -0.4171 0.2193 0.2193 0.4152 0.4155 0.9566 0.9566 k =-0.1627 0.3569-0.1542 ( 53262 PWs) bands (ev): -19.6085 -19.6057 -19.4193 -19.4185 -19.2103 -19.2083 -19.0979 -19.0968 -13.5634 -13.5434 -13.4730 -13.4387 -12.5105 -12.4277 -12.4069 -12.3702 -11.4357 -11.3187 -11.2873 -11.2706 -8.5992 -8.5259 -8.4248 -8.3918 -7.6573 -7.6190 -6.6718 -6.6356 -6.2388 -6.2285 -6.1962 -6.1866 -5.8673 -5.8337 -5.7211 -5.7059 -5.1599 -5.0870 -4.7551 -4.6786 -4.6200 -4.6020 -4.4028 -4.3308 -4.1973 -4.1572 -4.0833 -4.0685 -4.0133 -3.9692 -3.9065 -3.8562 -3.8261 -3.7470 -3.5712 -3.4457 -3.3943 -3.3311 -3.3066 -3.2301 -3.1209 -3.0634 -2.8857 -2.8629 -2.8060 -2.8008 -2.4757 -2.4629 -2.4203 -2.4016 -2.3278 -2.2827 -1.4024 -1.3953 -1.3103 -1.3042 -1.2124 -1.1965 -1.1124 -1.1067 -0.8498 -0.8274 -0.5170 -0.4106 -0.1452 -0.1421 0.4049 0.4116 0.9357 0.9449 k =-0.1648 0.3569 0.4390 ( 53271 PWs) bands (ev): -19.6073 -19.6069 -19.4195 -19.4183 -19.2101 -19.2085 -19.0977 -19.0970 -13.5684 -13.5386 -13.4672 -13.4445 -12.4806 -12.4587 -12.4114 -12.3676 -11.3998 -11.3360 -11.3030 -11.2716 -8.5670 -8.5191 -8.4552 -8.4035 -7.6418 -7.6294 -6.6736 -6.6374 -6.2378 -6.2324 -6.1917 -6.1872 -5.8604 -5.8273 -5.7321 -5.7117 -5.1705 -5.0723 -4.7275 -4.6854 -4.6452 -4.5896 -4.3890 -4.3441 -4.1753 -4.1450 -4.1310 -4.0751 -4.0013 -3.9367 -3.8926 -3.8792 -3.8336 -3.7859 -3.5590 -3.4784 -3.3612 -3.3167 -3.2833 -3.2637 -3.1166 -3.0497 -2.8857 -2.8770 -2.8053 -2.7994 -2.4664 -2.4606 -2.4252 -2.4186 -2.3089 -2.2874 -1.4026 -1.3970 -1.3101 -1.3052 -1.2128 -1.2032 -1.1133 -1.1016 -0.8438 -0.8355 -0.4937 -0.4290 -0.1480 -0.1379 0.4020 0.4130 0.9322 0.9461 k =-0.1637 0.3569 0.1424 ( 53240 PWs) bands (ev): -19.6085 -19.6058 -19.4198 -19.4180 -19.2097 -19.2089 -19.0979 -19.0968 -13.5737 -13.5090 -13.5051 -13.4309 -12.4999 -12.4313 -12.3998 -12.3872 -11.4045 -11.3297 -11.2989 -11.2773 -8.5722 -8.5165 -8.4300 -8.4260 -7.6608 -7.6118 -6.6899 -6.6170 -6.2364 -6.2308 -6.1986 -6.1846 -5.8551 -5.8315 -5.7366 -5.7063 -5.1989 -5.0126 -4.7747 -4.7480 -4.5878 -4.5368 -4.4376 -4.3451 -4.2180 -4.1358 -4.0937 -4.0641 -3.9988 -3.9492 -3.9234 -3.8634 -3.8135 -3.7685 -3.5570 -3.4694 -3.3653 -3.3420 -3.3092 -3.2238 -3.1063 -3.0750 -2.8900 -2.8628 -2.8111 -2.7971 -2.4705 -2.4605 -2.4212 -2.4122 -2.3178 -2.2881 -1.4046 -1.3932 -1.3127 -1.3018 -1.2085 -1.1978 -1.1143 -1.1072 -0.8489 -0.8319 -0.4826 -0.4404 -0.1506 -0.1378 0.4011 0.4173 0.9343 0.9439 k = 0.4902 0.3569-0.1307 ( 53219 PWs) bands (ev): -19.6073 -19.6069 -19.4195 -19.4183 -19.2102 -19.2085 -19.0977 -19.0969 -13.5683 -13.5384 -13.4675 -13.4448 -12.4902 -12.4650 -12.3991 -12.3610 -11.3605 -11.3464 -11.3117 -11.2978 -8.5911 -8.5187 -8.4244 -8.4002 -7.6427 -7.6303 -6.6732 -6.6361 -6.2364 -6.2316 -6.1949 -6.1902 -5.8541 -5.8183 -5.7363 -5.7277 -5.1698 -5.0689 -4.7280 -4.6894 -4.6430 -4.5760 -4.4220 -4.3780 -4.1877 -4.1409 -4.0907 -4.0633 -4.0085 -3.9526 -3.9296 -3.8529 -3.8373 -3.7571 -3.4823 -3.4539 -3.3677 -3.3283 -3.3059 -3.3015 -3.1178 -3.0679 -2.8847 -2.8783 -2.8011 -2.7964 -2.4675 -2.4621 -2.4241 -2.4136 -2.3068 -2.2783 -1.4018 -1.3969 -1.3107 -1.3060 -1.2060 -1.2005 -1.1129 -1.1044 -0.8421 -0.8353 -0.5039 -0.4398 -0.1484 -0.1382 0.4019 0.4140 0.9356 0.9487 ------ SPIN DOWN ---------- k = 0.1627 0.3569 0.1542 ( 53262 PWs) bands (ev): -19.4918 -19.4889 -19.3040 -19.3032 -19.0880 -19.0859 -18.9685 -18.9674 -13.5363 -13.5167 -13.4462 -13.4119 -12.4817 -12.3996 -12.3755 -12.3399 -11.4220 -11.3044 -11.2730 -11.2556 -8.5792 -8.5033 -8.3929 -8.3617 -7.5587 -7.5196 -6.6104 -6.5733 -6.1521 -6.1417 -5.8342 -5.8083 -5.7803 -5.7651 -5.6734 -5.6612 -5.1456 -5.0725 -4.7330 -4.6661 -4.6054 -4.5922 -4.3805 -4.3165 -4.1551 -4.1215 -4.0381 -4.0302 -3.9915 -3.9124 -3.8317 -3.7942 -3.7632 -3.7208 -3.4525 -3.3584 -3.3168 -3.2810 -3.2594 -3.1816 -3.0603 -2.9954 -2.8394 -2.8126 -2.6663 -2.6403 -2.3593 -2.3511 -2.1838 -2.1768 -1.1108 -1.0952 -1.0288 -1.0150 -0.9558 -0.9416 -0.8835 -0.8804 -0.6274 -0.6218 -0.6010 -0.5883 -0.3009 -0.1997 0.0370 0.0394 0.5655 0.5700 2.6407 2.6476 k = 0.1648 0.3569-0.4390 ( 53271 PWs) bands (ev): -19.4906 -19.4901 -19.3042 -19.3030 -19.0878 -19.0861 -18.9684 -18.9676 -13.5416 -13.5117 -13.4403 -13.4177 -12.4525 -12.4287 -12.3816 -12.3372 -11.3859 -11.3215 -11.2886 -11.2569 -8.5488 -8.4991 -8.4206 -8.3715 -7.5430 -7.5304 -6.6123 -6.5751 -6.1490 -6.1461 -5.8293 -5.7900 -5.7856 -5.7636 -5.6849 -5.6695 -5.1563 -5.0571 -4.7094 -4.6730 -4.6305 -4.5785 -4.3677 -4.3330 -4.1333 -4.0956 -4.0908 -4.0437 -3.9574 -3.8681 -3.8555 -3.8141 -3.7791 -3.7567 -3.4387 -3.3517 -3.3113 -3.2624 -3.2388 -3.2079 -3.0658 -3.0023 -2.8342 -2.8095 -2.6584 -2.6502 -2.3599 -2.3439 -2.1820 -2.1817 -1.1063 -1.0995 -1.0254 -1.0211 -0.9526 -0.9472 -0.8858 -0.8783 -0.6256 -0.6197 -0.5996 -0.5943 -0.2800 -0.2172 0.0341 0.0420 0.5625 0.5719 2.6370 2.6499 k = 0.1638 0.3569-0.1424 ( 53240 PWs) bands (ev): -19.4918 -19.4889 -19.3046 -19.3027 -19.0874 -19.0865 -18.9686 -18.9674 -13.5467 -13.4824 -13.4781 -13.4041 -12.4711 -12.4018 -12.3718 -12.3552 -11.3904 -11.3153 -11.2846 -11.2625 -8.5521 -8.4979 -8.3979 -8.3921 -7.5625 -7.5122 -6.6291 -6.5543 -6.1507 -6.1426 -5.8400 -5.8048 -5.7730 -5.7464 -5.6949 -5.6659 -5.1851 -4.9976 -4.7534 -4.7320 -4.5749 -4.5232 -4.4277 -4.3314 -4.1683 -4.0983 -4.0496 -4.0263 -3.9751 -3.8876 -3.8373 -3.8186 -3.7570 -3.7407 -3.4241 -3.3775 -3.2983 -3.2775 -3.2641 -3.1900 -3.0460 -3.0153 -2.8429 -2.8069 -2.6623 -2.6447 -2.3571 -2.3489 -2.1853 -2.1786 -1.1098 -1.0944 -1.0274 -1.0169 -0.9579 -0.9386 -0.8872 -0.8780 -0.6298 -0.6191 -0.6017 -0.5901 -0.2683 -0.2300 0.0333 0.0425 0.5611 0.5749 2.6397 2.6473 k = 0.1627-1.0708 0.1542 ( 53194 PWs) bands (ev): -19.4224 -19.4220 -19.3536 -19.3531 -19.0317 -19.0310 -19.0117 -19.0110 -13.5811 -13.5810 -13.4509 -13.4508 -12.4686 -12.4685 -12.3793 -12.3792 -11.3227 -11.3226 -11.2610 -11.2610 -8.4991 -8.4989 -8.3664 -8.3661 -7.4231 -7.4229 -6.5130 -6.5128 -6.0638 -6.0638 -5.8744 -5.8743 -5.7798 -5.7796 -5.7441 -5.7440 -5.2576 -5.2576 -4.8574 -4.8574 -4.7810 -4.7809 -4.5694 -4.5694 -4.1539 -4.1538 -4.0816 -4.0813 -4.0317 -4.0315 -3.8722 -3.8718 -3.7559 -3.7558 -3.3759 -3.3757 -3.3530 -3.3526 -3.2404 -3.2402 -2.9433 -2.9432 -2.8054 -2.8052 -2.5909 -2.5907 -2.1391 -2.1380 -2.0730 -2.0729 -1.0840 -1.0831 -1.0602 -1.0596 -0.9420 -0.9419 -0.8809 -0.8803 -0.6006 -0.5993 -0.2755 -0.2744 -0.2155 -0.2153 0.2545 0.2546 0.6092 0.6095 2.6509 2.6511 k = 0.1648-1.0708-0.4390 ( 53170 PWs) bands (ev): -19.4224 -19.4220 -19.3536 -19.3531 -19.0317 -19.0310 -19.0117 -19.0110 -13.5813 -13.5812 -13.4508 -13.4507 -12.4639 -12.4637 -12.3845 -12.3843 -11.3154 -11.3154 -11.2679 -11.2678 -8.4946 -8.4944 -8.3708 -8.3706 -7.4268 -7.4267 -6.5040 -6.5039 -6.0620 -6.0620 -5.8571 -5.8570 -5.7823 -5.7822 -5.7643 -5.7641 -5.2530 -5.2530 -4.8657 -4.8656 -4.8097 -4.8096 -4.5620 -4.5619 -4.1678 -4.1676 -4.0543 -4.0541 -3.9521 -3.9518 -3.8820 -3.8819 -3.8138 -3.8136 -3.3901 -3.3896 -3.3243 -3.3241 -3.2535 -3.2532 -2.9360 -2.9359 -2.8258 -2.8256 -2.5819 -2.5816 -2.1416 -2.1405 -2.0694 -2.0692 -1.1048 -1.1040 -1.0397 -1.0390 -0.9420 -0.9418 -0.8805 -0.8799 -0.6005 -0.5992 -0.2746 -0.2735 -0.2177 -0.2175 0.2560 0.2561 0.6067 0.6070 2.6525 2.6526 k = 0.1637-1.0708-0.1424 ( 53228 PWs) bands (ev): -19.4224 -19.4220 -19.3536 -19.3531 -19.0317 -19.0310 -19.0117 -19.0110 -13.5809 -13.5808 -13.4512 -13.4511 -12.4649 -12.4647 -12.3834 -12.3833 -11.3164 -11.3163 -11.2669 -11.2668 -8.4969 -8.4967 -8.3689 -8.3687 -7.4233 -7.4231 -6.5110 -6.5108 -6.0636 -6.0636 -5.8594 -5.8593 -5.7787 -5.7786 -5.7631 -5.7630 -5.2670 -5.2670 -4.8468 -4.8467 -4.7799 -4.7798 -4.5637 -4.5636 -4.1858 -4.1856 -4.0679 -4.0676 -3.9940 -3.9938 -3.8640 -3.8636 -3.8030 -3.8028 -3.3763 -3.3759 -3.3134 -3.3133 -3.2669 -3.2669 -2.9423 -2.9422 -2.8081 -2.8078 -2.5904 -2.5902 -2.1383 -2.1372 -2.0725 -2.0723 -1.0925 -1.0917 -1.0495 -1.0487 -0.9449 -0.9447 -0.8806 -0.8800 -0.6009 -0.5995 -0.2754 -0.2743 -0.2146 -0.2143 0.2536 0.2536 0.6095 0.6098 2.6520 2.6522 k =-0.4902 0.3569 0.1307 ( 53219 PWs) bands (ev): -19.4905 -19.4901 -19.3043 -19.3030 -19.0878 -19.0861 -18.9683 -18.9676 -13.5415 -13.5115 -13.4406 -13.4180 -12.4620 -12.4356 -12.3690 -12.3304 -11.3460 -11.3325 -11.2970 -11.2834 -8.5711 -8.4999 -8.3903 -8.3680 -7.5443 -7.5313 -6.6117 -6.5736 -6.1480 -6.1465 -5.8238 -5.7932 -5.7916 -5.7572 -5.6904 -5.6807 -5.1549 -5.0525 -4.7099 -4.6768 -4.6233 -4.5639 -4.3945 -4.3626 -4.1553 -4.0990 -4.0551 -4.0229 -3.9516 -3.9280 -3.8580 -3.7888 -3.7709 -3.7370 -3.3564 -3.3478 -3.2905 -3.2758 -3.2599 -3.2455 -3.0638 -3.0193 -2.8379 -2.8261 -2.6548 -2.6478 -2.3598 -2.3459 -2.1795 -2.1782 -1.0985 -1.0971 -1.0247 -1.0220 -0.9490 -0.9435 -0.8867 -0.8792 -0.6260 -0.6204 -0.5977 -0.5919 -0.2893 -0.2283 0.0348 0.0427 0.5634 0.5730 2.6365 2.6501 k =-0.4882 0.3569-0.4625 ( 53244 PWs) bands (ev): -19.4905 -19.4901 -19.3048 -19.3025 -19.0885 -19.0854 -18.9683 -18.9676 -13.5530 -13.4749 -13.4734 -13.4100 -12.4735 -12.4190 -12.3904 -12.3112 -11.3688 -11.3593 -11.2708 -11.2620 -8.6085 -8.4795 -8.3760 -8.3632 -7.5495 -7.5247 -6.6335 -6.5584 -6.1494 -6.1463 -5.8389 -5.8068 -5.7721 -5.7443 -5.6918 -5.6798 -5.1923 -4.9729 -4.7414 -4.7343 -4.5708 -4.5552 -4.4164 -4.3667 -4.1778 -4.0645 -4.0549 -4.0149 -3.9468 -3.9430 -3.8756 -3.7986 -3.7704 -3.6918 -3.3763 -3.3589 -3.2963 -3.2726 -3.2518 -3.2378 -3.0814 -2.9966 -2.8388 -2.8284 -2.6568 -2.6449 -2.3661 -2.3381 -2.1799 -2.1779 -1.0996 -1.0988 -1.0265 -1.0213 -0.9535 -0.9426 -0.8892 -0.8740 -0.6281 -0.6164 -0.5998 -0.5908 -0.3195 -0.1977 0.0311 0.0453 0.5587 0.5773 2.6307 2.6569 k =-0.4902-1.0708 0.1307 ( 53184 PWs) bands (ev): -19.4224 -19.4220 -19.3536 -19.3531 -19.0317 -19.0309 -19.0118 -19.0110 -13.5831 -13.5829 -13.4489 -13.4488 -12.4532 -12.4531 -12.3959 -12.3958 -11.3018 -11.3017 -11.2810 -11.2810 -8.4686 -8.4684 -8.3988 -8.3985 -7.4266 -7.4264 -6.5096 -6.5094 -6.0616 -6.0616 -5.8683 -5.8682 -5.7687 -5.7686 -5.7476 -5.7474 -5.2635 -5.2635 -4.8499 -4.8498 -4.7788 -4.7788 -4.5975 -4.5974 -4.1773 -4.1772 -4.0768 -4.0767 -3.9419 -3.9416 -3.8878 -3.8875 -3.8147 -3.8145 -3.3902 -3.3899 -3.3407 -3.3407 -3.2592 -3.2589 -2.9062 -2.9061 -2.7824 -2.7822 -2.6123 -2.6120 -2.1405 -2.1395 -2.0721 -2.0719 -1.0877 -1.0872 -1.0628 -1.0618 -0.9448 -0.9447 -0.8810 -0.8804 -0.6011 -0.5997 -0.2744 -0.2732 -0.2082 -0.2080 0.2547 0.2548 0.6095 0.6099 2.6521 2.6523 k =-0.4882-1.0708-0.4625 ( 53192 PWs) bands (ev): -19.4224 -19.4220 -19.3536 -19.3531 -19.0317 -19.0309 -19.0118 -19.0110 -13.5836 -13.5835 -13.4483 -13.4482 -12.4571 -12.4570 -12.3916 -12.3915 -11.3115 -11.3115 -11.2717 -11.2717 -8.4689 -8.4687 -8.3978 -8.3976 -7.4305 -7.4303 -6.5006 -6.5005 -6.0609 -6.0609 -5.8785 -5.8785 -5.7710 -5.7709 -5.7341 -5.7340 -5.2715 -5.2715 -4.8537 -4.8537 -4.8088 -4.8087 -4.5585 -4.5584 -4.1879 -4.1879 -4.0599 -4.0599 -3.9634 -3.9633 -3.8988 -3.8988 -3.7798 -3.7798 -3.4005 -3.4003 -3.3573 -3.3568 -3.2396 -3.2392 -2.9159 -2.9159 -2.7801 -2.7799 -2.6094 -2.6092 -2.1472 -2.1461 -2.0660 -2.0658 -1.0836 -1.0833 -1.0697 -1.0686 -0.9405 -0.9403 -0.8822 -0.8816 -0.6016 -0.6003 -0.2748 -0.2737 -0.2078 -0.2076 0.2551 0.2552 0.6075 0.6079 2.6515 2.6517 k =-0.1627 0.3569-0.1542 ( 53262 PWs) bands (ev): -19.4918 -19.4889 -19.3040 -19.3032 -19.0880 -19.0859 -18.9685 -18.9674 -13.5364 -13.5167 -13.4462 -13.4119 -12.4818 -12.3995 -12.3756 -12.3399 -11.4220 -11.3044 -11.2730 -11.2556 -8.5792 -8.5034 -8.3930 -8.3616 -7.5587 -7.5196 -6.6104 -6.5733 -6.1521 -6.1417 -5.8343 -5.8084 -5.7802 -5.7652 -5.6735 -5.6612 -5.1456 -5.0725 -4.7330 -4.6661 -4.6054 -4.5922 -4.3804 -4.3166 -4.1551 -4.1214 -4.0381 -4.0302 -3.9916 -3.9126 -3.8317 -3.7940 -3.7634 -3.7206 -3.4526 -3.3585 -3.3168 -3.2809 -3.2592 -3.1816 -3.0603 -2.9954 -2.8393 -2.8127 -2.6662 -2.6403 -2.3593 -2.3511 -2.1845 -2.1762 -1.1109 -1.0950 -1.0288 -1.0150 -0.9557 -0.9417 -0.8829 -0.8810 -0.6280 -0.6210 -0.6013 -0.5882 -0.3010 -0.1997 0.0373 0.0392 0.5653 0.5701 2.6406 2.6477 k =-0.1648 0.3569 0.4390 ( 53271 PWs) bands (ev): -19.4905 -19.4901 -19.3042 -19.3030 -19.0878 -19.0861 -18.9683 -18.9676 -13.5416 -13.5116 -13.4404 -13.4177 -12.4525 -12.4286 -12.3816 -12.3372 -11.3859 -11.3215 -11.2887 -11.2569 -8.5487 -8.4991 -8.4208 -8.3713 -7.5431 -7.5303 -6.6123 -6.5751 -6.1490 -6.1461 -5.8292 -5.7902 -5.7857 -5.7634 -5.6850 -5.6694 -5.1563 -5.0571 -4.7094 -4.6730 -4.6304 -4.5785 -4.3676 -4.3330 -4.1331 -4.0957 -4.0908 -4.0439 -3.9574 -3.8681 -3.8558 -3.8142 -3.7789 -3.7564 -3.4388 -3.3518 -3.3112 -3.2625 -3.2388 -3.2077 -3.0658 -3.0023 -2.8343 -2.8095 -2.6584 -2.6503 -2.3599 -2.3439 -2.1830 -2.1807 -1.1064 -1.0993 -1.0254 -1.0211 -0.9526 -0.9472 -0.8859 -0.8782 -0.6257 -0.6197 -0.6003 -0.5937 -0.2800 -0.2172 0.0343 0.0418 0.5625 0.5719 2.6370 2.6499 k =-0.1637 0.3569 0.1424 ( 53240 PWs) bands (ev): -19.4918 -19.4889 -19.3046 -19.3027 -19.0874 -19.0865 -18.9686 -18.9674 -13.5467 -13.4824 -13.4781 -13.4041 -12.4711 -12.4017 -12.3718 -12.3553 -11.3904 -11.3153 -11.2846 -11.2626 -8.5520 -8.4981 -8.3980 -8.3919 -7.5625 -7.5122 -6.6291 -6.5543 -6.1507 -6.1426 -5.8399 -5.8049 -5.7732 -5.7462 -5.6949 -5.6659 -5.1851 -4.9977 -4.7535 -4.7319 -4.5749 -4.5232 -4.4277 -4.3314 -4.1682 -4.0983 -4.0496 -4.0267 -3.9749 -3.8878 -3.8369 -3.8187 -3.7572 -3.7405 -3.4243 -3.3776 -3.2979 -3.2773 -3.2643 -3.1900 -3.0462 -3.0153 -2.8430 -2.8068 -2.6623 -2.6448 -2.3571 -2.3489 -2.1852 -2.1787 -1.1098 -1.0944 -1.0274 -1.0169 -0.9579 -0.9386 -0.8871 -0.8781 -0.6299 -0.6189 -0.6021 -0.5897 -0.2683 -0.2299 0.0333 0.0425 0.5611 0.5748 2.6397 2.6473 k = 0.4902 0.3569-0.1307 ( 53219 PWs) bands (ev): -19.4905 -19.4901 -19.3043 -19.3030 -19.0878 -19.0861 -18.9683 -18.9676 -13.5415 -13.5115 -13.4406 -13.4180 -12.4620 -12.4356 -12.3690 -12.3304 -11.3460 -11.3325 -11.2970 -11.2834 -8.5711 -8.5000 -8.3901 -8.3682 -7.5442 -7.5314 -6.6117 -6.5736 -6.1480 -6.1465 -5.8239 -5.7931 -5.7915 -5.7574 -5.6903 -5.6808 -5.1549 -5.0525 -4.7099 -4.6769 -4.6234 -4.5638 -4.3945 -4.3627 -4.1554 -4.0991 -4.0549 -4.0228 -3.9518 -3.9281 -3.8578 -3.7887 -3.7710 -3.7371 -3.3566 -3.3478 -3.2902 -3.2758 -3.2596 -3.2457 -3.0638 -3.0193 -2.8378 -2.8262 -2.6548 -2.6478 -2.3598 -2.3459 -2.1804 -2.1772 -1.0987 -1.0970 -1.0246 -1.0220 -0.9491 -0.9435 -0.8865 -0.8795 -0.6260 -0.6206 -0.5973 -0.5922 -0.2893 -0.2283 0.0350 0.0425 0.5633 0.5731 2.6365 2.6502 highest occupied, lowest unoccupied level (ev): 0.9617 2.6307 ! total energy = -693.85759975 Ry Harris-Foulkes estimate = -693.85760023 Ry estimated scf accuracy < 0.00000059 Ry The total energy is the sum of the following terms: one-electron contribution = -717.32554685 Ry hartree contribution = 431.43573752 Ry xc contribution = -174.26178987 Ry ewald contribution = -233.70600054 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell convergence has been achieved in 13 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.01126705 0.05109312 -0.04070298 atom 3 type 3 force = -0.03004493 0.05011481 -0.02817529 atom 4 type 2 force = 0.02017252 -0.05224077 0.03567071 atom 5 type 4 force = -0.01461469 0.03348018 -0.02436944 atom 6 type 2 force = -0.02856643 -0.01260770 0.02236580 atom 7 type 4 force = 0.01284507 -0.01172925 -0.00708320 atom 8 type 4 force = 0.00585374 0.00913240 0.00658024 atom 9 type 4 force = -0.00460023 0.00574873 -0.00616258 atom 10 type 2 force = -0.01173054 -0.02986842 0.03498739 atom 11 type 2 force = 0.03190657 -0.01193490 -0.01530842 atom 12 type 4 force = 0.00397892 0.00838944 0.00873578 atom 13 type 4 force = -0.01122229 -0.01260270 0.00748795 atom 14 type 4 force = -0.00318574 0.00612413 -0.00703611 atom 15 type 2 force = 0.03523604 -0.02976480 0.00446351 atom 16 type 3 force = 0.01126705 -0.05109312 0.04070298 atom 17 type 3 force = 0.03004493 -0.05011481 0.02817529 atom 18 type 2 force = -0.02017252 0.05224077 -0.03567071 atom 19 type 4 force = 0.01461469 -0.03348018 0.02436944 atom 20 type 2 force = 0.02856643 0.01260770 -0.02236580 atom 21 type 4 force = -0.01284507 0.01172925 0.00708320 atom 22 type 4 force = -0.00585374 -0.00913240 -0.00658024 atom 23 type 4 force = 0.00460023 -0.00574873 0.00616258 atom 24 type 2 force = 0.01173054 0.02986842 -0.03498739 atom 25 type 2 force = -0.03190657 0.01193490 0.01530842 atom 26 type 4 force = -0.00397892 -0.00838944 -0.00873578 atom 27 type 4 force = 0.01122229 0.01260270 -0.00748795 atom 28 type 4 force = 0.00318574 -0.00612413 0.00703611 atom 29 type 2 force = -0.03523604 0.02976480 -0.00446351 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = 0.01132506 0.05109479 0.04104507 atom 32 type 3 force = 0.03007409 0.05006965 0.02796232 atom 33 type 2 force = -0.02013266 -0.05204987 -0.03568669 atom 34 type 4 force = 0.01455616 0.03341372 0.02432431 atom 35 type 2 force = 0.02864207 -0.01266799 -0.02254359 atom 36 type 4 force = -0.01287641 -0.01177484 0.00711190 atom 37 type 4 force = -0.00583170 0.00910879 -0.00657600 atom 38 type 4 force = 0.00464332 0.00576350 0.00620117 atom 39 type 2 force = 0.01173944 -0.03006703 -0.03510778 atom 40 type 2 force = -0.03187116 -0.01193171 0.01512660 atom 41 type 4 force = -0.00398507 0.00841795 -0.00877855 atom 42 type 4 force = 0.01121268 -0.01259530 -0.00750452 atom 43 type 4 force = 0.00319451 0.00612881 0.00699338 atom 44 type 2 force = -0.03526540 -0.02971201 -0.00446062 atom 45 type 3 force = -0.01132506 -0.05109479 -0.04104507 atom 46 type 3 force = -0.03007409 -0.05006965 -0.02796232 atom 47 type 2 force = 0.02013266 0.05204987 0.03568669 atom 48 type 4 force = -0.01455616 -0.03341372 -0.02432431 atom 49 type 2 force = -0.02864207 0.01266799 0.02254359 atom 50 type 4 force = 0.01287641 0.01177484 -0.00711190 atom 51 type 4 force = 0.00583170 -0.00910879 0.00657600 atom 52 type 4 force = -0.00464332 -0.00576350 -0.00620117 atom 53 type 2 force = -0.01173944 0.03006703 0.03510778 atom 54 type 2 force = 0.03187116 0.01193171 -0.01512660 atom 55 type 4 force = 0.00398507 -0.00841795 0.00877855 atom 56 type 4 force = -0.01121268 0.01259530 0.00750452 atom 57 type 4 force = -0.00319451 -0.00612881 -0.00699338 atom 58 type 2 force = 0.03526540 0.02971201 0.00446062 Total force = 0.306099 Total SCF correction = 0.001785 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -5.70 -0.00003914 0.00000002 0.00003071 -5.76 0.00 4.52 0.00000002 -0.00006278 -0.00000003 0.00 -9.24 -0.00 0.00003071 -0.00000003 -0.00001423 4.52 -0.00 -2.09 number of scf cycles = 4 number of bfgs steps = 3 enthalpy old = -693.8384018444 Ry enthalpy new = -693.8575997465 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0475259881 bohr new conv_thr = 0.0000005224 Ry new unit-cell volume = 3960.22602 a.u.^3 ( 586.84494 Ang^3 ) density = 1.48136 g/cm^3 CELL_PARAMETERS (angstrom) 10.520672829 -0.000026920 0.043515429 -0.000012113 4.812812815 0.000002440 -0.408335106 0.000007187 11.588242827 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.396712982 0.980966674 11.561711007 O 0.347075716 0.952731922 10.028089039 C 9.041193285 2.493528632 9.806498793 H 8.699734439 3.359005018 9.225492908 C 0.597409914 2.600349700 8.334016385 H 1.259900625 1.859873003 7.881032373 H 1.219976282 3.413085931 8.733752148 H -0.047994611 3.025745671 7.558538047 C 8.160054436 1.992853185 10.786280091 C 6.821515274 2.667943143 10.992342632 H 7.319340110 3.443040363 0.177917795 H 6.085067359 1.934909608 11.330045389 H 6.460501788 3.146894364 10.076544815 C -0.210356334 1.965897590 9.442719546 O 1.715612627 3.831826408 0.070049690 O 9.765249893 3.860061161 1.603671668 C 1.071132324 2.319264451 1.825261914 H 1.412591170 1.453788065 2.406267789 C 9.514915695 2.212443382 3.297744312 H 8.852424984 2.952920080 3.750728334 H 8.892349327 1.399707151 2.898008549 H 10.160320230 1.787047412 4.073222660 C 1.952271173 2.819939897 0.845480606 C 3.290810335 2.144849939 0.639418065 H 2.792985499 1.369752719 11.453842912 H 4.027258250 2.877883474 0.301715318 H 3.651823821 1.665898719 1.555215882 C 10.322681943 2.846895492 2.189041162 Cu 5.056162810 2.406396541 5.815880349 O 6.771796389 3.387232301 5.886374750 O 4.300704633 3.359184108 7.375697117 C 6.127312508 0.087173842 7.641074564 H 6.468740749 0.952601358 8.222148237 C 4.050447751 0.193888669 9.070080255 H 3.387916374 4.266265266 9.523091216 H 3.427860765 1.006654015 8.670368823 H 4.695826029 0.619314696 9.845564603 C 7.008498839 4.399283023 6.661420109 C 8.347006901 0.261539934 6.455095518 H 8.257481384 1.036677105 5.681403165 H 9.083439173 4.341274791 6.117551092 H 8.707980673 0.740455424 7.371006210 C 4.858193261 4.372246652 7.961323120 O 3.340529231 1.425560782 5.745385948 O 5.811620976 1.453608974 4.256063590 C 3.985013101 4.725619241 3.990686133 H 3.643584860 3.860191724 3.409612460 C 6.061877868 4.618904413 2.561680452 H 6.724409235 0.546527816 2.108669481 H 6.684464844 3.806139067 2.961391874 H 5.416499580 4.193478387 1.786196105 C 3.103826770 0.413510060 4.970340598 C 1.765318708 4.551253148 5.176665179 H 1.854844225 3.776115978 5.950357532 H 1.028886436 0.471518292 5.514209616 H 1.404344936 4.072337658 4.260754497 C 5.254132358 0.440546431 3.670437587 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 177.73105, renormalised to 178.00000 total cpu time spent up to now is 2267.3 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.0 total cpu time spent up to now is 2328.6 secs total energy = -693.87489335 Ry Harris-Foulkes estimate = -694.86234637 Ry estimated scf accuracy < 0.02153650 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 4.0 total cpu time spent up to now is 2366.9 secs total energy = -693.88064923 Ry Harris-Foulkes estimate = -693.89544191 Ry estimated scf accuracy < 0.03185497 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 4.0 total cpu time spent up to now is 2397.4 secs total energy = -693.88604542 Ry Harris-Foulkes estimate = -693.88692427 Ry estimated scf accuracy < 0.00158446 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.90E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2428.2 secs total energy = -693.88648420 Ry Harris-Foulkes estimate = -693.88666453 Ry estimated scf accuracy < 0.00043490 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.44E-07, avg # of iterations = 4.0 total cpu time spent up to now is 2455.5 secs total energy = -693.88657213 Ry Harris-Foulkes estimate = -693.88658479 Ry estimated scf accuracy < 0.00003026 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.70E-08, avg # of iterations = 4.0 total cpu time spent up to now is 2481.4 secs total energy = -693.88657832 Ry Harris-Foulkes estimate = -693.88658152 Ry estimated scf accuracy < 0.00000898 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.05E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2504.7 secs total energy = -693.88657955 Ry Harris-Foulkes estimate = -693.88657994 Ry estimated scf accuracy < 0.00000106 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.93E-10, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 8.5017 magn: 0.6270 constr: 0.0000 atom: 2 charge: 3.3862 magn: 0.0628 constr: 0.0000 atom: 3 charge: 3.3863 magn: 0.0634 constr: 0.0000 atom: 4 charge: 0.6162 magn: 0.0013 constr: 0.0000 atom: 5 charge: 0.4222 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6158 magn: 0.0022 constr: 0.0000 atom: 7 charge: 0.4253 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.4135 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4259 magn: 0.0003 constr: 0.0000 atom: 10 charge: 0.5896 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6151 magn: 0.0022 constr: 0.0000 atom: 12 charge: 0.4138 magn: -0.0001 constr: 0.0000 atom: 13 charge: 0.4280 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.4265 magn: 0.0003 constr: 0.0000 atom: 15 charge: 0.5883 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.3862 magn: 0.0628 constr: 0.0000 atom: 17 charge: 3.3863 magn: 0.0634 constr: 0.0000 atom: 18 charge: 0.6162 magn: 0.0013 constr: 0.0000 atom: 19 charge: 0.4222 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6158 magn: 0.0022 constr: 0.0000 atom: 21 charge: 0.4253 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.4135 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4259 magn: 0.0003 constr: 0.0000 atom: 24 charge: 0.5896 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6151 magn: 0.0022 constr: 0.0000 atom: 26 charge: 0.4138 magn: -0.0001 constr: 0.0000 atom: 27 charge: 0.4280 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.4265 magn: 0.0003 constr: 0.0000 atom: 29 charge: 0.5883 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5013 magn: 0.6270 constr: 0.0000 atom: 31 charge: 3.3860 magn: 0.0628 constr: 0.0000 atom: 32 charge: 3.3859 magn: 0.0634 constr: 0.0000 atom: 33 charge: 0.6158 magn: 0.0014 constr: 0.0000 atom: 34 charge: 0.4223 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6172 magn: 0.0022 constr: 0.0000 atom: 36 charge: 0.4256 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.4133 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4259 magn: 0.0003 constr: 0.0000 atom: 39 charge: 0.5885 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6148 magn: 0.0022 constr: 0.0000 atom: 41 charge: 0.4136 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4273 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.4261 magn: 0.0003 constr: 0.0000 atom: 44 charge: 0.5897 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.3860 magn: 0.0628 constr: 0.0000 atom: 46 charge: 3.3859 magn: 0.0634 constr: 0.0000 atom: 47 charge: 0.6158 magn: 0.0014 constr: 0.0000 atom: 48 charge: 0.4223 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6172 magn: 0.0022 constr: 0.0000 atom: 50 charge: 0.4256 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.4133 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4259 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.5885 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6148 magn: 0.0022 constr: 0.0000 atom: 55 charge: 0.4136 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4273 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.4261 magn: 0.0003 constr: 0.0000 atom: 58 charge: 0.5897 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 2535.3 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1628 0.3572 0.1541 ( 53262 PWs) bands (ev): -19.9165 -19.9141 -19.7487 -19.7482 -19.5295 -19.5277 -19.4300 -19.4293 -13.4604 -13.4413 -13.3722 -13.3369 -12.5140 -12.4337 -12.4142 -12.3778 -11.3863 -11.2716 -11.2408 -11.2302 -8.5513 -8.4759 -8.3752 -8.3430 -7.6562 -7.6153 -6.6425 -6.6044 -6.3080 -6.2966 -6.2680 -6.2593 -5.8171 -5.7768 -5.6741 -5.6490 -5.2230 -5.1507 -4.8010 -4.7099 -4.6614 -4.6314 -4.4305 -4.3660 -4.3054 -4.2137 -4.1084 -4.0860 -4.0390 -3.9870 -3.8908 -3.8419 -3.7613 -3.6560 -3.5476 -3.4151 -3.3909 -3.3479 -3.3379 -3.1832 -3.1136 -3.0564 -2.9300 -2.8993 -2.8576 -2.8437 -2.5244 -2.5126 -2.4382 -2.4302 -2.3062 -2.2601 -1.4072 -1.4020 -1.3240 -1.3178 -1.1920 -1.1824 -1.1560 -1.1437 -0.8210 -0.7973 -0.4815 -0.3726 -0.0495 -0.0454 0.4859 0.4938 0.8650 0.8758 k = 0.1652 0.3572-0.4392 ( 53271 PWs) bands (ev): -19.9153 -19.9153 -19.7490 -19.7480 -19.5293 -19.5279 -19.4297 -19.4295 -13.4660 -13.4360 -13.3652 -13.3439 -12.4841 -12.4644 -12.4182 -12.3754 -11.3517 -11.2908 -11.2571 -11.2276 -8.5184 -8.4683 -8.4076 -8.3548 -7.6388 -7.6270 -6.6438 -6.6061 -6.3060 -6.3005 -6.2652 -6.2596 -5.8135 -5.7704 -5.6785 -5.6588 -5.2294 -5.1383 -4.7752 -4.7212 -4.6914 -4.6231 -4.4161 -4.3636 -4.2743 -4.1946 -4.1494 -4.1223 -4.0245 -3.9910 -3.8691 -3.8306 -3.7500 -3.7204 -3.5367 -3.4505 -3.3872 -3.3493 -3.2512 -3.2272 -3.1138 -3.0358 -2.9294 -2.9157 -2.8531 -2.8473 -2.5243 -2.5106 -2.4410 -2.4349 -2.2930 -2.2637 -1.4073 -1.4034 -1.3233 -1.3191 -1.1995 -1.1823 -1.1564 -1.1399 -0.8134 -0.8062 -0.4579 -0.3915 -0.0518 -0.0412 0.4829 0.4955 0.8616 0.8764 k = 0.1640 0.3572-0.1426 ( 53240 PWs) bands (ev): -19.9165 -19.9141 -19.7492 -19.7477 -19.5288 -19.5284 -19.4300 -19.4292 -13.4703 -13.4101 -13.4009 -13.3297 -12.5038 -12.4369 -12.4062 -12.3952 -11.3567 -11.2840 -11.2526 -11.2339 -8.5236 -8.4663 -8.3824 -8.3769 -7.6588 -7.6084 -6.6609 -6.5849 -6.3064 -6.2987 -6.2702 -6.2567 -5.8009 -5.7802 -5.6913 -5.6485 -5.2580 -5.0827 -4.8225 -4.7796 -4.6194 -4.5762 -4.4402 -4.3850 -4.3396 -4.1777 -4.1341 -4.0906 -4.0071 -3.9931 -3.9019 -3.8090 -3.7770 -3.6779 -3.5367 -3.4390 -3.3766 -3.3605 -3.3172 -3.1759 -3.1063 -3.0662 -2.9311 -2.8989 -2.8617 -2.8412 -2.5205 -2.5176 -2.4364 -2.4348 -2.2965 -2.2667 -1.4088 -1.4003 -1.3260 -1.3156 -1.1856 -1.1827 -1.1582 -1.1477 -0.8205 -0.8014 -0.4460 -0.4030 -0.0552 -0.0411 0.4823 0.5004 0.8635 0.8740 k = 0.1628-1.0715 0.1541 ( 53194 PWs) bands (ev): -19.8516 -19.8516 -19.7965 -19.7965 -19.4754 -19.4753 -19.4722 -19.4721 -13.5025 -13.5023 -13.3774 -13.3771 -12.4978 -12.4976 -12.4191 -12.4190 -11.2885 -11.2884 -11.2292 -11.2291 -8.4640 -8.4639 -8.3496 -8.3495 -7.5201 -7.5199 -6.5537 -6.5536 -6.2829 -6.2826 -6.1943 -6.1942 -5.8587 -5.8587 -5.7223 -5.7222 -5.3397 -5.3396 -4.9135 -4.9132 -4.8434 -4.8431 -4.6349 -4.6348 -4.3023 -4.3023 -4.1530 -4.1529 -4.0611 -4.0611 -3.9581 -3.9580 -3.6966 -3.6965 -3.4705 -3.4705 -3.4316 -3.4315 -3.2676 -3.2675 -2.9566 -2.9564 -2.8993 -2.8990 -2.7288 -2.7287 -2.4089 -2.4085 -2.3389 -2.3385 -2.2009 -2.2007 -1.4798 -1.4798 -1.3008 -1.3007 -1.1704 -1.1703 -1.0806 -1.0804 -0.6889 -0.6887 -0.3871 -0.3868 0.3331 0.3333 0.4840 0.4843 0.8897 0.8902 k = 0.1652-1.0715-0.4392 ( 53170 PWs) bands (ev): -19.8516 -19.8516 -19.7965 -19.7965 -19.4753 -19.4752 -19.4723 -19.4721 -13.5027 -13.5025 -13.3772 -13.3770 -12.4930 -12.4928 -12.4242 -12.4240 -11.2828 -11.2827 -11.2347 -11.2346 -8.4593 -8.4592 -8.3543 -8.3542 -7.5237 -7.5234 -6.5429 -6.5428 -6.2838 -6.2835 -6.1935 -6.1933 -5.8434 -5.8433 -5.7473 -5.7472 -5.3297 -5.3296 -4.9146 -4.9143 -4.8808 -4.8806 -4.6269 -4.6268 -4.2776 -4.2775 -4.1703 -4.1702 -4.0392 -4.0391 -3.9086 -3.9085 -3.7552 -3.7550 -3.4767 -3.4766 -3.4369 -3.4368 -3.2460 -3.2459 -2.9550 -2.9548 -2.9157 -2.9155 -2.7269 -2.7267 -2.4107 -2.4103 -2.3016 -2.3012 -2.2303 -2.2302 -1.4810 -1.4810 -1.3005 -1.3004 -1.1707 -1.1706 -1.0786 -1.0784 -0.6886 -0.6884 -0.3891 -0.3887 0.3349 0.3351 0.4780 0.4783 0.8932 0.8937 k = 0.1640-1.0715-0.1426 ( 53228 PWs) bands (ev): -19.8516 -19.8516 -19.7965 -19.7965 -19.4753 -19.4752 -19.4723 -19.4721 -13.5023 -13.5021 -13.3777 -13.3775 -12.4939 -12.4938 -12.4232 -12.4230 -11.2837 -11.2836 -11.2337 -11.2336 -8.4615 -8.4614 -8.3524 -8.3523 -7.5202 -7.5199 -6.5513 -6.5512 -6.2831 -6.2828 -6.1941 -6.1940 -5.8476 -5.8475 -5.7376 -5.7375 -5.3491 -5.3491 -4.9043 -4.9041 -4.8363 -4.8361 -4.6285 -4.6284 -4.3301 -4.3300 -4.1360 -4.1359 -4.0603 -4.0601 -3.9282 -3.9281 -3.7478 -3.7477 -3.4678 -3.4677 -3.4016 -3.4014 -3.2798 -3.2796 -2.9500 -2.9497 -2.9118 -2.9115 -2.7298 -2.7296 -2.4080 -2.4076 -2.3123 -2.3120 -2.2231 -2.2229 -1.4777 -1.4777 -1.3003 -1.3002 -1.1720 -1.1719 -1.0807 -1.0805 -0.6887 -0.6885 -0.3870 -0.3866 0.3308 0.3310 0.4854 0.4857 0.8906 0.8911 k =-0.4907 0.3572 0.1310 ( 53219 PWs) bands (ev): -19.9153 -19.9152 -19.7490 -19.7480 -19.5293 -19.5279 -19.4297 -19.4295 -13.4657 -13.4355 -13.3659 -13.3444 -12.4941 -12.4706 -12.4059 -12.3687 -11.3167 -11.2963 -11.2688 -11.2512 -8.5436 -8.4686 -8.3762 -8.3504 -7.6395 -7.6276 -6.6446 -6.6062 -6.3047 -6.3005 -6.2674 -6.2623 -5.8048 -5.7612 -5.6818 -5.6746 -5.2303 -5.1363 -4.7710 -4.7248 -4.6873 -4.6081 -4.4511 -4.4033 -4.2970 -4.2140 -4.1108 -4.0599 -4.0146 -3.9986 -3.8904 -3.8522 -3.7915 -3.6802 -3.4528 -3.4150 -3.3879 -3.3534 -3.2796 -3.2659 -3.1146 -3.0595 -2.9310 -2.9183 -2.8485 -2.8406 -2.5235 -2.5185 -2.4361 -2.4333 -2.2867 -2.2560 -1.4068 -1.4035 -1.3238 -1.3197 -1.1865 -1.1847 -1.1515 -1.1475 -0.8123 -0.8064 -0.4681 -0.4023 -0.0527 -0.0418 0.4822 0.4964 0.8660 0.8797 k =-0.4883 0.3572-0.4622 ( 53244 PWs) bands (ev): -19.9153 -19.9152 -19.7495 -19.7475 -19.5300 -19.5273 -19.4297 -19.4295 -13.4774 -13.4009 -13.3960 -13.3368 -12.5046 -12.4568 -12.4256 -12.3502 -11.3389 -11.3205 -11.2429 -11.2321 -8.5816 -8.4480 -8.3610 -8.3453 -7.6444 -7.6222 -6.6669 -6.5911 -6.3070 -6.2986 -6.2694 -6.2590 -5.8280 -5.7436 -5.6787 -5.6693 -5.2653 -5.0653 -4.7953 -4.7858 -4.6443 -4.5964 -4.4475 -4.4423 -4.3022 -4.1613 -4.0942 -4.0652 -4.0361 -4.0109 -3.8702 -3.8532 -3.8400 -3.6209 -3.4639 -3.4119 -3.3910 -3.3537 -3.2993 -3.2662 -3.1297 -3.0282 -2.9418 -2.9287 -2.8433 -2.8350 -2.5232 -2.5089 -2.4436 -2.4349 -2.3002 -2.2401 -1.4092 -1.4024 -1.3259 -1.3179 -1.1956 -1.1955 -1.1441 -1.1385 -0.8133 -0.8013 -0.5032 -0.3708 -0.0569 -0.0371 0.4774 0.5009 0.8603 0.8850 k =-0.4907-1.0715 0.1310 ( 53184 PWs) bands (ev): -19.8517 -19.8516 -19.7965 -19.7964 -19.4753 -19.4752 -19.4723 -19.4722 -13.5047 -13.5045 -13.3751 -13.3749 -12.4831 -12.4829 -12.4347 -12.4346 -11.2684 -11.2684 -11.2486 -11.2485 -8.4331 -8.4330 -8.3826 -8.3825 -7.5242 -7.5239 -6.5459 -6.5458 -6.2795 -6.2792 -6.1930 -6.1929 -5.8582 -5.8582 -5.7215 -5.7215 -5.3424 -5.3424 -4.8983 -4.8979 -4.8363 -4.8360 -4.6744 -4.6743 -4.2508 -4.2508 -4.2051 -4.2051 -4.0689 -4.0688 -3.9011 -3.9009 -3.7558 -3.7557 -3.4828 -3.4827 -3.4308 -3.4307 -3.2560 -3.2559 -2.9173 -2.9171 -2.8817 -2.8814 -2.7542 -2.7541 -2.4104 -2.4100 -2.3167 -2.3162 -2.2359 -2.2358 -1.4768 -1.4768 -1.2996 -1.2995 -1.1725 -1.1724 -1.0824 -1.0822 -0.6879 -0.6876 -0.3779 -0.3775 0.3330 0.3332 0.4858 0.4861 0.8855 0.8860 k =-0.4883-1.0715-0.4622 ( 53192 PWs) bands (ev): -19.8517 -19.8516 -19.7965 -19.7964 -19.4754 -19.4752 -19.4722 -19.4721 -13.5053 -13.5051 -13.3744 -13.3742 -12.4873 -12.4872 -12.4303 -12.4302 -11.2761 -11.2760 -11.2412 -11.2412 -8.4342 -8.4342 -8.3807 -8.3806 -7.5282 -7.5279 -6.5363 -6.5362 -6.2803 -6.2800 -6.1924 -6.1923 -5.8643 -5.8642 -5.7153 -5.7153 -5.3498 -5.3498 -4.8969 -4.8968 -4.8649 -4.8647 -4.6398 -4.6398 -4.2775 -4.2773 -4.1989 -4.1989 -4.0440 -4.0439 -3.9333 -3.9332 -3.7113 -3.7112 -3.5019 -3.5017 -3.4454 -3.4453 -3.2404 -3.2404 -2.9417 -2.9414 -2.8646 -2.8642 -2.7434 -2.7433 -2.4121 -2.4116 -2.3408 -2.3403 -2.2164 -2.2163 -1.4786 -1.4785 -1.3003 -1.3002 -1.1752 -1.1751 -1.0778 -1.0776 -0.6888 -0.6885 -0.3782 -0.3778 0.3324 0.3326 0.4832 0.4834 0.8868 0.8873 k =-0.1628 0.3572-0.1541 ( 53262 PWs) bands (ev): -19.9165 -19.9141 -19.7487 -19.7482 -19.5295 -19.5277 -19.4300 -19.4293 -13.4603 -13.4414 -13.3722 -13.3369 -12.5140 -12.4336 -12.4143 -12.3778 -11.3863 -11.2716 -11.2407 -11.2302 -8.5513 -8.4759 -8.3752 -8.3430 -7.6563 -7.6152 -6.6425 -6.6044 -6.3079 -6.2966 -6.2680 -6.2593 -5.8172 -5.7767 -5.6741 -5.6490 -5.2230 -5.1507 -4.8011 -4.7097 -4.6615 -4.6314 -4.4305 -4.3660 -4.3053 -4.2137 -4.1085 -4.0860 -4.0390 -3.9870 -3.8908 -3.8419 -3.7612 -3.6561 -3.5476 -3.4151 -3.3909 -3.3478 -3.3380 -3.1832 -3.1137 -3.0563 -2.9302 -2.8991 -2.8576 -2.8438 -2.5243 -2.5126 -2.4383 -2.4300 -2.3060 -2.2603 -1.4072 -1.4019 -1.3240 -1.3177 -1.1921 -1.1823 -1.1562 -1.1436 -0.8210 -0.7973 -0.4815 -0.3725 -0.0495 -0.0454 0.4860 0.4937 0.8655 0.8753 k =-0.1652 0.3572 0.4392 ( 53271 PWs) bands (ev): -19.9154 -19.9152 -19.7490 -19.7480 -19.5293 -19.5279 -19.4297 -19.4295 -13.4660 -13.4361 -13.3652 -13.3439 -12.4841 -12.4644 -12.4182 -12.3754 -11.3517 -11.2909 -11.2571 -11.2276 -8.5184 -8.4683 -8.4076 -8.3549 -7.6390 -7.6268 -6.6438 -6.6062 -6.3059 -6.3007 -6.2653 -6.2596 -5.8136 -5.7703 -5.6785 -5.6589 -5.2294 -5.1383 -4.7753 -4.7211 -4.6914 -4.6231 -4.4162 -4.3636 -4.2743 -4.1946 -4.1495 -4.1222 -4.0246 -3.9909 -3.8691 -3.8305 -3.7500 -3.7205 -3.5367 -3.4506 -3.3872 -3.3493 -3.2512 -3.2272 -3.1139 -3.0356 -2.9295 -2.9156 -2.8530 -2.8473 -2.5243 -2.5105 -2.4408 -2.4351 -2.2928 -2.2639 -1.4074 -1.4033 -1.3233 -1.3191 -1.1995 -1.1821 -1.1566 -1.1399 -0.8132 -0.8064 -0.4580 -0.3915 -0.0518 -0.0412 0.4830 0.4954 0.8618 0.8761 k =-0.1640 0.3572 0.1426 ( 53240 PWs) bands (ev): -19.9165 -19.9141 -19.7492 -19.7477 -19.5288 -19.5284 -19.4300 -19.4292 -13.4703 -13.4102 -13.4009 -13.3297 -12.5038 -12.4368 -12.4062 -12.3952 -11.3567 -11.2840 -11.2526 -11.2339 -8.5237 -8.4662 -8.3824 -8.3769 -7.6588 -7.6083 -6.6609 -6.5849 -6.3063 -6.2988 -6.2702 -6.2567 -5.8009 -5.7802 -5.6913 -5.6485 -5.2580 -5.0827 -4.8226 -4.7795 -4.6191 -4.5765 -4.4402 -4.3849 -4.3396 -4.1778 -4.1340 -4.0905 -4.0070 -3.9932 -3.9020 -3.8091 -3.7768 -3.6780 -3.5367 -3.4391 -3.3765 -3.3607 -3.3170 -3.1759 -3.1065 -3.0660 -2.9313 -2.8986 -2.8616 -2.8412 -2.5205 -2.5176 -2.4365 -2.4346 -2.2962 -2.2671 -1.4088 -1.4003 -1.3260 -1.3156 -1.1856 -1.1826 -1.1582 -1.1476 -0.8204 -0.8015 -0.4461 -0.4029 -0.0552 -0.0412 0.4823 0.5004 0.8637 0.8738 k = 0.4907 0.3572-0.1310 ( 53219 PWs) bands (ev): -19.9153 -19.9152 -19.7490 -19.7480 -19.5293 -19.5279 -19.4297 -19.4295 -13.4657 -13.4355 -13.3659 -13.3444 -12.4942 -12.4705 -12.4059 -12.3687 -11.3167 -11.2963 -11.2688 -11.2512 -8.5436 -8.4686 -8.3762 -8.3503 -7.6394 -7.6277 -6.6446 -6.6062 -6.3047 -6.3004 -6.2674 -6.2623 -5.8048 -5.7612 -5.6819 -5.6745 -5.2303 -5.1362 -4.7709 -4.7249 -4.6875 -4.6079 -4.4511 -4.4034 -4.2970 -4.2140 -4.1108 -4.0599 -4.0146 -3.9985 -3.8904 -3.8522 -3.7915 -3.6802 -3.4528 -3.4150 -3.3879 -3.3535 -3.2796 -3.2659 -3.1147 -3.0594 -2.9309 -2.9185 -2.8484 -2.8407 -2.5235 -2.5186 -2.4364 -2.4330 -2.2867 -2.2560 -1.4069 -1.4034 -1.3238 -1.3197 -1.1865 -1.1847 -1.1515 -1.1475 -0.8124 -0.8063 -0.4681 -0.4023 -0.0528 -0.0417 0.4823 0.4962 0.8662 0.8795 ------ SPIN DOWN ---------- k = 0.1628 0.3572 0.1541 ( 53262 PWs) bands (ev): -19.8026 -19.8000 -19.6360 -19.6354 -19.4105 -19.4086 -19.3050 -19.3042 -13.4320 -13.4134 -13.3442 -13.3088 -12.4839 -12.4040 -12.3820 -12.3464 -11.3713 -11.2560 -11.2251 -11.2139 -8.5291 -8.4510 -8.3406 -8.3101 -7.5487 -7.5066 -6.5666 -6.5274 -6.2023 -6.1926 -5.8849 -5.8694 -5.7735 -5.7328 -5.6369 -5.6151 -5.2068 -5.1337 -4.7765 -4.6943 -4.6419 -4.6204 -4.3984 -4.3404 -4.2638 -4.1839 -4.0332 -4.0078 -3.9847 -3.9357 -3.8639 -3.8146 -3.7358 -3.6384 -3.4208 -3.3440 -3.3169 -3.2934 -3.2639 -3.1329 -3.0520 -2.9852 -2.8846 -2.8511 -2.7342 -2.6967 -2.4711 -2.4508 -2.1686 -2.1657 -1.0589 -1.0413 -0.9955 -0.9826 -0.9331 -0.9187 -0.8760 -0.8743 -0.6837 -0.6806 -0.5601 -0.5429 -0.2700 -0.1657 0.0897 0.0924 0.6294 0.6348 2.5423 2.5493 k = 0.1652 0.3572-0.4392 ( 53271 PWs) bands (ev): -19.8013 -19.8013 -19.6362 -19.6352 -19.4103 -19.4088 -19.3047 -19.3045 -13.4379 -13.4078 -13.3371 -13.3159 -12.4547 -12.4330 -12.3873 -12.3438 -11.3364 -11.2750 -11.2415 -11.2117 -8.4981 -8.4461 -8.3703 -8.3197 -7.5309 -7.5189 -6.5682 -6.5291 -6.1994 -6.1969 -5.8798 -5.8718 -5.7661 -5.7268 -5.6435 -5.6261 -5.2128 -5.1208 -4.7534 -4.7049 -4.6741 -4.6100 -4.3869 -4.3482 -4.2359 -4.1598 -4.0642 -4.0449 -3.9643 -3.9305 -3.8482 -3.8066 -3.7358 -3.7034 -3.4090 -3.3440 -3.3143 -3.2937 -3.2060 -3.1639 -3.0641 -2.9887 -2.8778 -2.8467 -2.7224 -2.7114 -2.4666 -2.4508 -2.1677 -2.1668 -1.0537 -1.0464 -0.9921 -0.9876 -0.9299 -0.9252 -0.8792 -0.8717 -0.6833 -0.6786 -0.5562 -0.5500 -0.2483 -0.1837 0.0865 0.0955 0.6263 0.6369 2.5391 2.5511 k = 0.1640 0.3572-0.1426 ( 53240 PWs) bands (ev): -19.8026 -19.8001 -19.6365 -19.6349 -19.4098 -19.4093 -19.3051 -19.3042 -13.4420 -13.3824 -13.3726 -13.3017 -12.4736 -12.4062 -12.3766 -12.3623 -11.3414 -11.2682 -11.2369 -11.2180 -8.5011 -8.4458 -8.3472 -8.3401 -7.5515 -7.4995 -6.5859 -6.5071 -6.2013 -6.1933 -5.8912 -5.8681 -5.7495 -5.7331 -5.6582 -5.6173 -5.2422 -5.0652 -4.7971 -4.7625 -4.6037 -4.5618 -4.4246 -4.3627 -4.2877 -4.1388 -4.0668 -4.0017 -3.9534 -3.9369 -3.8774 -3.7880 -3.7530 -3.6652 -3.3912 -3.3491 -3.3306 -3.3023 -3.2319 -3.1454 -3.0425 -3.0034 -2.8856 -2.8459 -2.7290 -2.7025 -2.4647 -2.4545 -2.1698 -2.1660 -1.0573 -1.0402 -0.9936 -0.9852 -0.9350 -0.9160 -0.8802 -0.8720 -0.6857 -0.6784 -0.5607 -0.5452 -0.2359 -0.1964 0.0850 0.0961 0.6247 0.6401 2.5413 2.5490 k = 0.1628-1.0715 0.1541 ( 53194 PWs) bands (ev): -19.7359 -19.7359 -19.6847 -19.6847 -19.3554 -19.3552 -19.3478 -19.3476 -13.4752 -13.4750 -13.3499 -13.3497 -12.4701 -12.4700 -12.3857 -12.3856 -11.2732 -11.2732 -11.2133 -11.2132 -8.4440 -8.4439 -8.3138 -8.3137 -7.4061 -7.4059 -6.4738 -6.4737 -6.1119 -6.1118 -5.8644 -5.8643 -5.8189 -5.8188 -5.6893 -5.6893 -5.3233 -5.3232 -4.8936 -4.8933 -4.8215 -4.8213 -4.6088 -4.6087 -4.2525 -4.2524 -4.0703 -4.0702 -4.0138 -4.0138 -3.9407 -3.9407 -3.6830 -3.6829 -3.4210 -3.4210 -3.3311 -3.3310 -3.1936 -3.1935 -2.9279 -2.9276 -2.8279 -2.8276 -2.6198 -2.6196 -2.1977 -2.1975 -2.1246 -2.1242 -1.0556 -1.0554 -1.0156 -1.0151 -0.8972 -0.8970 -0.8685 -0.8679 -0.6576 -0.6576 -0.3022 -0.3021 -0.1807 -0.1803 0.3661 0.3662 0.6596 0.6598 2.5524 2.5532 k = 0.1652-1.0715-0.4392 ( 53170 PWs) bands (ev): -19.7359 -19.7359 -19.6847 -19.6847 -19.3554 -19.3552 -19.3479 -19.3477 -13.4754 -13.4752 -13.3497 -13.3495 -12.4655 -12.4654 -12.3907 -12.3905 -11.2674 -11.2673 -11.2189 -11.2188 -8.4396 -8.4395 -8.3181 -8.3180 -7.4099 -7.4097 -6.4624 -6.4623 -6.1108 -6.1107 -5.8667 -5.8665 -5.8008 -5.8007 -5.7166 -5.7166 -5.3171 -5.3171 -4.8932 -4.8928 -4.8516 -4.8513 -4.6005 -4.6004 -4.2473 -4.2472 -4.0703 -4.0703 -3.9945 -3.9944 -3.8910 -3.8909 -3.7438 -3.7437 -3.4260 -3.4260 -3.3002 -3.3002 -3.2118 -3.2118 -2.9229 -2.9226 -2.8480 -2.8476 -2.6069 -2.6067 -2.1971 -2.1970 -2.1256 -2.1253 -1.0719 -1.0714 -0.9998 -0.9993 -0.8966 -0.8964 -0.8683 -0.8677 -0.6574 -0.6574 -0.3015 -0.3014 -0.1829 -0.1825 0.3679 0.3681 0.6565 0.6567 2.5536 2.5545 k = 0.1640-1.0715-0.1426 ( 53228 PWs) bands (ev): -19.7359 -19.7359 -19.6847 -19.6847 -19.3554 -19.3552 -19.3479 -19.3477 -13.4750 -13.4748 -13.3502 -13.3500 -12.4665 -12.4663 -12.3896 -12.3895 -11.2683 -11.2682 -11.2179 -11.2178 -8.4419 -8.4418 -8.3163 -8.3161 -7.4063 -7.4060 -6.4712 -6.4711 -6.1117 -6.1116 -5.8645 -5.8644 -5.8052 -5.8052 -5.7070 -5.7070 -5.3337 -5.3337 -4.8824 -4.8821 -4.8194 -4.8192 -4.5990 -4.5989 -4.2739 -4.2738 -4.0642 -4.0641 -4.0057 -4.0056 -3.9122 -3.9121 -3.7353 -3.7352 -3.4212 -3.4211 -3.2783 -3.2783 -3.2256 -3.2255 -2.9280 -2.9277 -2.8319 -2.8316 -2.6171 -2.6169 -2.1961 -2.1960 -2.1251 -2.1248 -1.0614 -1.0610 -1.0080 -1.0074 -0.8997 -0.8995 -0.8683 -0.8677 -0.6577 -0.6577 -0.3022 -0.3021 -0.1800 -0.1796 0.3652 0.3654 0.6599 0.6602 2.5532 2.5541 k =-0.4907 0.3572 0.1310 ( 53219 PWs) bands (ev): -19.8013 -19.8013 -19.6362 -19.6352 -19.4103 -19.4089 -19.3047 -19.3045 -13.4376 -13.4073 -13.3377 -13.3163 -12.4646 -12.4398 -12.3744 -12.3368 -11.3009 -11.2812 -11.2528 -11.2356 -8.5214 -8.4477 -8.3388 -8.3156 -7.5318 -7.5196 -6.5688 -6.5288 -6.1986 -6.1973 -5.8836 -5.8757 -5.7599 -5.7157 -5.6478 -5.6408 -5.2134 -5.1180 -4.7497 -4.7082 -4.6650 -4.5941 -4.4130 -4.3846 -4.2569 -4.1705 -4.0376 -3.9860 -3.9580 -3.9443 -3.8682 -3.8243 -3.7724 -3.6644 -3.3477 -3.3177 -3.3046 -3.2681 -3.2283 -3.2030 -3.0607 -3.0105 -2.8849 -2.8698 -2.7164 -2.7079 -2.4648 -2.4530 -2.1663 -2.1649 -1.0452 -1.0435 -0.9927 -0.9897 -0.9255 -0.9204 -0.8795 -0.8728 -0.6835 -0.6787 -0.5540 -0.5495 -0.2577 -0.1948 0.0868 0.0958 0.6271 0.6381 2.5389 2.5516 k =-0.4883 0.3572-0.4622 ( 53244 PWs) bands (ev): -19.8013 -19.8012 -19.6368 -19.6347 -19.4110 -19.4082 -19.3048 -19.3044 -13.4494 -13.3730 -13.3675 -13.3088 -12.4757 -12.4246 -12.3950 -12.3182 -11.3233 -11.3056 -11.2267 -11.2163 -8.5594 -8.4255 -8.3251 -8.3110 -7.5368 -7.5138 -6.5919 -6.5131 -6.1997 -6.1973 -5.8808 -5.8751 -5.7814 -5.6986 -5.6442 -5.6377 -5.2495 -5.0464 -4.7715 -4.7711 -4.6193 -4.5834 -4.4181 -4.4177 -4.2653 -4.1206 -4.0107 -3.9904 -3.9801 -3.9564 -3.8441 -3.8344 -3.8227 -3.6019 -3.3581 -3.3441 -3.2957 -3.2935 -3.2185 -3.1888 -3.0788 -2.9836 -2.8906 -2.8698 -2.7196 -2.7041 -2.4704 -2.4463 -2.1664 -2.1637 -1.0482 -1.0447 -0.9938 -0.9879 -0.9304 -0.9207 -0.8816 -0.8671 -0.6850 -0.6754 -0.5552 -0.5479 -0.2890 -0.1635 0.0823 0.0990 0.6221 0.6429 2.5337 2.5577 k =-0.4907-1.0715 0.1310 ( 53184 PWs) bands (ev): -19.7359 -19.7359 -19.6847 -19.6847 -19.3554 -19.3552 -19.3479 -19.3477 -13.4774 -13.4772 -13.3477 -13.3475 -12.4554 -12.4552 -12.4015 -12.4013 -11.2529 -11.2529 -11.2328 -11.2328 -8.4134 -8.4133 -8.3466 -8.3465 -7.4103 -7.4100 -6.4664 -6.4663 -6.1104 -6.1103 -5.8564 -5.8563 -5.8154 -5.8153 -5.6910 -5.6910 -5.3294 -5.3294 -4.8819 -4.8816 -4.8171 -4.8169 -4.6476 -4.6475 -4.2049 -4.2049 -4.1260 -4.1259 -4.0125 -4.0125 -3.8768 -3.8766 -3.7430 -3.7429 -3.4319 -3.4318 -3.3116 -3.3116 -3.2211 -3.2210 -2.8874 -2.8872 -2.7988 -2.7984 -2.6460 -2.6458 -2.2001 -2.2000 -2.1238 -2.1235 -1.0532 -1.0527 -1.0242 -1.0237 -0.9004 -0.9003 -0.8689 -0.8683 -0.6580 -0.6580 -0.3012 -0.3010 -0.1727 -0.1723 0.3662 0.3664 0.6600 0.6602 2.5529 2.5537 k =-0.4883-1.0715-0.4622 ( 53192 PWs) bands (ev): -19.7359 -19.7359 -19.6847 -19.6847 -19.3554 -19.3552 -19.3479 -19.3477 -13.4780 -13.4778 -13.3469 -13.3467 -12.4593 -12.4591 -12.3974 -12.3973 -11.2607 -11.2607 -11.2254 -11.2253 -8.4135 -8.4134 -8.3458 -8.3457 -7.4144 -7.4142 -6.4559 -6.4558 -6.1099 -6.1098 -5.8596 -5.8595 -5.8222 -5.8220 -5.6827 -5.6827 -5.3370 -5.3369 -4.8818 -4.8817 -4.8455 -4.8453 -4.6074 -4.6074 -4.2421 -4.2420 -4.1049 -4.1049 -3.9969 -3.9968 -3.9131 -3.9129 -3.6974 -3.6973 -3.4155 -3.4155 -3.3649 -3.3649 -3.1989 -3.1989 -2.8990 -2.8988 -2.7943 -2.7940 -2.6408 -2.6406 -2.2047 -2.2046 -2.1210 -2.1207 -1.0501 -1.0500 -1.0296 -1.0291 -0.8963 -0.8961 -0.8701 -0.8694 -0.6583 -0.6583 -0.3017 -0.3015 -0.1725 -0.1721 0.3671 0.3673 0.6575 0.6578 2.5524 2.5533 k =-0.1628 0.3572-0.1541 ( 53262 PWs) bands (ev): -19.8026 -19.8000 -19.6360 -19.6354 -19.4105 -19.4086 -19.3050 -19.3042 -13.4319 -13.4134 -13.3442 -13.3088 -12.4839 -12.4039 -12.3820 -12.3464 -11.3713 -11.2560 -11.2251 -11.2139 -8.5291 -8.4510 -8.3405 -8.3102 -7.5487 -7.5066 -6.5666 -6.5274 -6.2023 -6.1926 -5.8849 -5.8693 -5.7736 -5.7328 -5.6369 -5.6151 -5.2068 -5.1337 -4.7766 -4.6941 -4.6420 -4.6204 -4.3984 -4.3404 -4.2638 -4.1839 -4.0332 -4.0079 -3.9847 -3.9357 -3.8638 -3.8146 -3.7357 -3.6384 -3.4207 -3.3440 -3.3168 -3.2935 -3.2640 -3.1329 -3.0522 -2.9850 -2.8849 -2.8509 -2.7342 -2.6967 -2.4711 -2.4508 -2.1687 -2.1656 -1.0586 -1.0414 -0.9954 -0.9827 -0.9330 -0.9188 -0.8765 -0.8739 -0.6837 -0.6806 -0.5601 -0.5429 -0.2700 -0.1657 0.0897 0.0925 0.6295 0.6348 2.5429 2.5486 k =-0.1652 0.3572 0.4392 ( 53271 PWs) bands (ev): -19.8014 -19.8013 -19.6362 -19.6352 -19.4103 -19.4088 -19.3047 -19.3045 -13.4379 -13.4078 -13.3371 -13.3158 -12.4547 -12.4330 -12.3873 -12.3438 -11.3364 -11.2750 -11.2415 -11.2117 -8.4981 -8.4461 -8.3702 -8.3198 -7.5311 -7.5187 -6.5682 -6.5291 -6.1995 -6.1968 -5.8797 -5.8719 -5.7662 -5.7268 -5.6435 -5.6261 -5.2128 -5.1208 -4.7534 -4.7049 -4.6741 -4.6100 -4.3869 -4.3482 -4.2359 -4.1598 -4.0642 -4.0448 -3.9644 -3.9305 -3.8482 -3.8064 -3.7357 -3.7035 -3.4090 -3.3440 -3.3142 -3.2938 -3.2060 -3.1638 -3.0643 -2.9886 -2.8781 -2.8464 -2.7224 -2.7114 -2.4666 -2.4508 -2.1677 -2.1668 -1.0533 -1.0468 -0.9920 -0.9877 -0.9300 -0.9251 -0.8790 -0.8718 -0.6833 -0.6786 -0.5561 -0.5501 -0.2483 -0.1837 0.0864 0.0955 0.6264 0.6368 2.5392 2.5510 k =-0.1640 0.3572 0.1426 ( 53240 PWs) bands (ev): -19.8026 -19.8001 -19.6365 -19.6349 -19.4098 -19.4093 -19.3051 -19.3042 -13.4420 -13.3824 -13.3726 -13.3017 -12.4736 -12.4061 -12.3766 -12.3623 -11.3414 -11.2682 -11.2370 -11.2179 -8.5011 -8.4457 -8.3471 -8.3402 -7.5516 -7.4995 -6.5859 -6.5071 -6.2013 -6.1933 -5.8912 -5.8681 -5.7495 -5.7331 -5.6582 -5.6173 -5.2422 -5.0652 -4.7972 -4.7623 -4.6034 -4.5621 -4.4246 -4.3627 -4.2877 -4.1389 -4.0668 -4.0017 -3.9533 -3.9370 -3.8775 -3.7881 -3.7528 -3.6652 -3.3911 -3.3492 -3.3306 -3.3024 -3.2318 -3.1455 -3.0427 -3.0032 -2.8858 -2.8456 -2.7290 -2.7025 -2.4647 -2.4545 -2.1698 -2.1660 -1.0569 -1.0405 -0.9936 -0.9853 -0.9351 -0.9159 -0.8804 -0.8719 -0.6857 -0.6784 -0.5607 -0.5452 -0.2360 -0.1964 0.0851 0.0960 0.6246 0.6401 2.5414 2.5489 k = 0.4907 0.3572-0.1310 ( 53219 PWs) bands (ev): -19.8013 -19.8013 -19.6362 -19.6352 -19.4103 -19.4089 -19.3047 -19.3045 -13.4376 -13.4074 -13.3377 -13.3163 -12.4647 -12.4397 -12.3745 -12.3368 -11.3009 -11.2811 -11.2528 -11.2356 -8.5214 -8.4477 -8.3389 -8.3155 -7.5317 -7.5197 -6.5688 -6.5288 -6.1986 -6.1973 -5.8837 -5.8756 -5.7600 -5.7157 -5.6479 -5.6408 -5.2135 -5.1180 -4.7495 -4.7084 -4.6652 -4.5939 -4.4131 -4.3846 -4.2569 -4.1704 -4.0377 -3.9860 -3.9580 -3.9443 -3.8682 -3.8243 -3.7724 -3.6643 -3.3477 -3.3177 -3.3046 -3.2680 -3.2283 -3.2030 -3.0607 -3.0105 -2.8847 -2.8700 -2.7165 -2.7078 -2.4649 -2.4529 -2.1665 -2.1648 -1.0449 -1.0437 -0.9927 -0.9897 -0.9255 -0.9204 -0.8796 -0.8727 -0.6834 -0.6787 -0.5541 -0.5495 -0.2577 -0.1948 0.0868 0.0959 0.6272 0.6380 2.5392 2.5514 highest occupied, lowest unoccupied level (ev): 0.8937 2.5337 ! total energy = -693.88657979 Ry Harris-Foulkes estimate = -693.88657989 Ry estimated scf accuracy < 0.00000013 Ry The total energy is the sum of the following terms: one-electron contribution = -722.76168070 Ry hartree contribution = 434.09045158 Ry xc contribution = -174.40893125 Ry ewald contribution = -230.80641943 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00352546 0.00542048 -0.00255690 atom 3 type 3 force = -0.00114462 0.00507458 -0.00383459 atom 4 type 2 force = -0.00306019 0.00957594 -0.00520271 atom 5 type 4 force = 0.00214556 -0.00955110 0.00439126 atom 6 type 2 force = -0.00334085 -0.00207705 -0.00025982 atom 7 type 4 force = 0.00403260 -0.00271975 -0.00101127 atom 8 type 4 force = -0.00169226 -0.00005412 0.00316747 atom 9 type 4 force = -0.00227439 0.00212698 0.00083391 atom 10 type 2 force = 0.00130199 -0.00279157 0.00128209 atom 11 type 2 force = 0.00140440 -0.00145346 -0.00346960 atom 12 type 4 force = 0.00402848 -0.00014224 0.00031970 atom 13 type 4 force = -0.00165626 -0.00374000 0.00314514 atom 14 type 4 force = 0.00183476 0.00219225 -0.00209552 atom 15 type 2 force = -0.00043888 -0.00335873 0.00164954 atom 16 type 3 force = 0.00352546 -0.00542048 0.00255690 atom 17 type 3 force = 0.00114462 -0.00507458 0.00383459 atom 18 type 2 force = 0.00306019 -0.00957594 0.00520271 atom 19 type 4 force = -0.00214556 0.00955110 -0.00439126 atom 20 type 2 force = 0.00334085 0.00207705 0.00025982 atom 21 type 4 force = -0.00403260 0.00271975 0.00101127 atom 22 type 4 force = 0.00169226 0.00005412 -0.00316747 atom 23 type 4 force = 0.00227439 -0.00212698 -0.00083391 atom 24 type 2 force = -0.00130199 0.00279157 -0.00128209 atom 25 type 2 force = -0.00140440 0.00145346 0.00346960 atom 26 type 4 force = -0.00402848 0.00014224 -0.00031970 atom 27 type 4 force = 0.00165626 0.00374000 -0.00314514 atom 28 type 4 force = -0.00183476 -0.00219225 0.00209552 atom 29 type 2 force = 0.00043888 0.00335873 -0.00164954 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = 0.00358234 0.00529060 0.00275313 atom 32 type 3 force = 0.00114951 0.00513870 0.00371774 atom 33 type 2 force = 0.00301990 0.00959325 0.00508811 atom 34 type 4 force = -0.00215362 -0.00953822 -0.00439127 atom 35 type 2 force = 0.00333664 -0.00210584 0.00031374 atom 36 type 4 force = -0.00403069 -0.00272678 0.00101094 atom 37 type 4 force = 0.00170863 -0.00007812 -0.00316434 atom 38 type 4 force = 0.00228370 0.00211593 -0.00084176 atom 39 type 2 force = -0.00127905 -0.00275755 -0.00121526 atom 40 type 2 force = -0.00140245 -0.00144987 0.00339742 atom 41 type 4 force = -0.00403281 -0.00010543 -0.00038202 atom 42 type 4 force = 0.00166731 -0.00374744 -0.00317854 atom 43 type 4 force = -0.00183985 0.00217496 0.00201601 atom 44 type 2 force = 0.00045793 -0.00334716 -0.00171579 atom 45 type 3 force = -0.00358234 -0.00529060 -0.00275313 atom 46 type 3 force = -0.00114951 -0.00513870 -0.00371774 atom 47 type 2 force = -0.00301990 -0.00959325 -0.00508811 atom 48 type 4 force = 0.00215362 0.00953822 0.00439127 atom 49 type 2 force = -0.00333664 0.00210584 -0.00031374 atom 50 type 4 force = 0.00403069 0.00272678 -0.00101094 atom 51 type 4 force = -0.00170863 0.00007812 0.00316434 atom 52 type 4 force = -0.00228370 -0.00211593 0.00084176 atom 53 type 2 force = 0.00127905 0.00275755 0.00121526 atom 54 type 2 force = 0.00140245 0.00144987 -0.00339742 atom 55 type 4 force = 0.00403281 0.00010543 0.00038202 atom 56 type 4 force = -0.00166731 0.00374744 0.00317854 atom 57 type 4 force = 0.00183985 -0.00217496 -0.00201601 atom 58 type 2 force = -0.00045793 0.00334716 0.00171579 Total force = 0.044400 Total SCF correction = 0.000778 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 1.22 0.00000231 -0.00000004 0.00001815 0.34 -0.01 2.67 -0.00000004 0.00000171 0.00000008 -0.01 0.25 0.01 0.00001815 0.00000008 0.00002081 2.67 0.01 3.06 number of scf cycles = 5 number of bfgs steps = 4 enthalpy old = -693.8575997465 Ry enthalpy new = -693.8865797920 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0104390327 bohr new conv_thr = 0.0000000959 Ry new unit-cell volume = 3963.32787 a.u.^3 ( 587.30459 Ang^3 ) density = 1.48020 g/cm^3 CELL_PARAMETERS (angstrom) 10.520904291 -0.000037305 0.049534856 -0.000016764 4.813587614 0.000012091 -0.401742292 0.000031018 11.594996004 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.401616792 0.983980426 11.572130408 O 0.352186443 0.955527922 10.032367410 C 9.045715239 2.498212843 9.815397338 H 8.706151164 3.354666115 9.238130997 C 0.599879085 2.599166881 8.339872584 H 1.266889148 1.858428096 7.885797504 H 1.224204056 3.413856859 8.741634280 H -0.045185788 3.027614167 7.563279854 C 8.166568899 1.992453165 10.797719215 C 6.829418512 2.667100636 11.000849183 H 7.321893514 3.443724930 0.182616430 H 6.090495851 1.932897684 11.342228319 H 6.467265331 3.148846504 10.084803044 C -0.205418711 1.965189550 9.448526805 O 1.717528442 3.829600900 0.072412542 O 9.766958791 3.858053404 1.612175550 C 1.073429996 2.315368483 1.829145622 H 1.412994070 1.458915211 2.406411953 C 9.519266149 2.214414446 3.304670366 H 8.852256086 2.955153230 3.758745456 H 8.894941178 1.399724467 2.902908670 H 10.164331032 1.785967160 4.081263106 C 1.952576335 2.821128161 0.846823735 C 3.289726722 2.146480691 0.643693767 H 2.797251721 1.369856396 11.461926531 H 4.028649384 2.880683642 0.302314641 H 3.651879903 1.664734822 1.559739906 C 10.324563946 2.848391776 2.196016155 Cu 5.059572622 2.406790663 5.822271475 O 6.777158033 3.390549084 5.895236073 O 4.305595801 3.362395911 7.384499554 C 6.133002337 0.091480161 7.651272679 H 6.472551141 0.947882059 8.228677666 C 4.057979495 0.192299854 9.077399706 H 3.390927742 4.265204573 9.531477917 H 3.433643013 1.007021486 8.675636952 H 4.703023961 0.620789389 9.853965253 C 7.012227893 4.399281891 6.669190273 C 8.349337701 0.260301953 6.465710677 H 8.258564448 1.037005418 5.689083815 H 9.088247139 4.339632433 6.124520690 H 8.711446510 0.742002686 7.381869522 C 4.863264140 4.371924194 7.968631822 O 3.341987212 1.423032242 5.749306878 O 5.813549433 1.451185416 4.260043406 C 3.986142897 4.722101165 3.993270271 H 3.646594093 3.865699267 3.415865285 C 6.061165750 4.621281472 2.567143254 H 6.728217493 0.548376754 2.113065033 H 6.685502221 3.806559840 2.968905998 H 5.416121274 4.192791937 1.790577707 C 3.106917342 0.414299435 4.975352687 C 1.769807533 4.553279373 5.178832273 H 1.860580786 3.776575908 5.955459135 H 1.030898095 0.473948893 5.520022271 H 1.407698725 4.071578640 4.262673439 C 5.255881105 0.441657132 3.675911138 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.12835, renormalised to 178.00000 total cpu time spent up to now is 2555.7 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.4 total cpu time spent up to now is 2601.4 secs total energy = -693.88611398 Ry Harris-Foulkes estimate = -693.42516780 Ry estimated scf accuracy < 0.00185673 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.04E-06, avg # of iterations = 4.6 total cpu time spent up to now is 2642.2 secs total energy = -693.88674217 Ry Harris-Foulkes estimate = -693.88926553 Ry estimated scf accuracy < 0.00731610 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.04E-06, avg # of iterations = 4.0 total cpu time spent up to now is 2670.5 secs total energy = -693.88754762 Ry Harris-Foulkes estimate = -693.88764936 Ry estimated scf accuracy < 0.00027446 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.54E-07, avg # of iterations = 2.1 total cpu time spent up to now is 2695.3 secs total energy = -693.88755921 Ry Harris-Foulkes estimate = -693.88759261 Ry estimated scf accuracy < 0.00009469 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.32E-08, avg # of iterations = 3.3 total cpu time spent up to now is 2717.3 secs total energy = -693.88757282 Ry Harris-Foulkes estimate = -693.88757658 Ry estimated scf accuracy < 0.00000814 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.57E-09, avg # of iterations = 4.0 total cpu time spent up to now is 2748.8 secs total energy = -693.88757577 Ry Harris-Foulkes estimate = -693.88757636 Ry estimated scf accuracy < 0.00000184 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2771.6 secs total energy = -693.88757597 Ry Harris-Foulkes estimate = -693.88757602 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.23E-11, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 8.5026 magn: 0.6260 constr: 0.0000 atom: 2 charge: 3.3878 magn: 0.0627 constr: 0.0000 atom: 3 charge: 3.3881 magn: 0.0633 constr: 0.0000 atom: 4 charge: 0.6180 magn: 0.0014 constr: 0.0000 atom: 5 charge: 0.4260 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6153 magn: 0.0022 constr: 0.0000 atom: 7 charge: 0.4247 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.4120 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4256 magn: 0.0003 constr: 0.0000 atom: 10 charge: 0.5905 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6146 magn: 0.0022 constr: 0.0000 atom: 12 charge: 0.4122 magn: -0.0002 constr: 0.0000 atom: 13 charge: 0.4271 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.4262 magn: 0.0003 constr: 0.0000 atom: 15 charge: 0.5891 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.3878 magn: 0.0627 constr: 0.0000 atom: 17 charge: 3.3881 magn: 0.0633 constr: 0.0000 atom: 18 charge: 0.6180 magn: 0.0014 constr: 0.0000 atom: 19 charge: 0.4260 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6153 magn: 0.0022 constr: 0.0000 atom: 21 charge: 0.4247 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.4120 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4256 magn: 0.0003 constr: 0.0000 atom: 24 charge: 0.5905 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6146 magn: 0.0022 constr: 0.0000 atom: 26 charge: 0.4122 magn: -0.0002 constr: 0.0000 atom: 27 charge: 0.4271 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.4262 magn: 0.0003 constr: 0.0000 atom: 29 charge: 0.5891 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5022 magn: 0.6260 constr: 0.0000 atom: 31 charge: 3.3876 magn: 0.0627 constr: 0.0000 atom: 32 charge: 3.3877 magn: 0.0633 constr: 0.0000 atom: 33 charge: 0.6176 magn: 0.0014 constr: 0.0000 atom: 34 charge: 0.4261 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6167 magn: 0.0022 constr: 0.0000 atom: 36 charge: 0.4250 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.4118 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4256 magn: 0.0003 constr: 0.0000 atom: 39 charge: 0.5894 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6143 magn: 0.0022 constr: 0.0000 atom: 41 charge: 0.4121 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4265 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.4258 magn: 0.0003 constr: 0.0000 atom: 44 charge: 0.5905 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.3876 magn: 0.0627 constr: 0.0000 atom: 46 charge: 3.3877 magn: 0.0633 constr: 0.0000 atom: 47 charge: 0.6176 magn: 0.0014 constr: 0.0000 atom: 48 charge: 0.4261 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6167 magn: 0.0022 constr: 0.0000 atom: 50 charge: 0.4250 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.4118 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4256 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.5894 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6143 magn: 0.0022 constr: 0.0000 atom: 55 charge: 0.4121 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4265 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.4258 magn: 0.0003 constr: 0.0000 atom: 58 charge: 0.5905 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 2803.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1627 0.3571 0.1539 ( 53262 PWs) bands (ev): -19.9593 -19.9569 -19.7952 -19.7947 -19.5762 -19.5744 -19.4789 -19.4781 -13.4618 -13.4431 -13.3747 -13.3398 -12.5085 -12.4289 -12.4093 -12.3733 -11.3718 -11.2575 -11.2270 -11.2166 -8.5260 -8.4498 -8.3485 -8.3164 -7.6689 -7.6273 -6.6655 -6.6274 -6.3165 -6.3049 -6.2761 -6.2678 -5.8381 -5.7991 -5.6977 -5.6748 -5.2308 -5.1584 -4.8047 -4.7128 -4.6645 -4.6339 -4.4305 -4.3711 -4.3114 -4.2200 -4.1227 -4.1000 -4.0743 -4.0219 -3.8912 -3.8443 -3.7601 -3.6539 -3.5377 -3.4188 -3.4045 -3.3777 -3.3325 -3.1704 -3.1076 -3.0514 -2.9334 -2.9024 -2.8636 -2.8477 -2.5380 -2.5233 -2.4441 -2.4367 -2.3086 -2.2616 -1.4141 -1.4090 -1.3365 -1.3305 -1.2061 -1.1976 -1.1679 -1.1556 -0.8322 -0.8086 -0.4784 -0.3676 -0.0436 -0.0393 0.4854 0.4934 0.8476 0.8590 k = 0.1655 0.3571-0.4390 ( 53271 PWs) bands (ev): -19.9582 -19.9581 -19.7954 -19.7945 -19.5760 -19.5746 -19.4787 -19.4783 -13.4675 -13.4378 -13.3677 -13.3467 -12.4788 -12.4595 -12.4133 -12.3708 -11.3375 -11.2769 -11.2431 -11.2139 -8.4928 -8.4419 -8.3818 -8.3283 -7.6511 -7.6393 -6.6667 -6.6290 -6.3145 -6.3089 -6.2736 -6.2679 -5.8341 -5.7924 -5.7033 -5.6840 -5.2379 -5.1462 -4.7786 -4.7248 -4.6933 -4.6253 -4.4173 -4.3612 -4.2857 -4.2039 -4.1664 -4.1394 -4.0521 -4.0261 -3.8721 -3.8295 -3.7517 -3.7142 -3.5270 -3.4451 -3.4132 -3.3831 -3.2384 -3.2170 -3.1072 -3.0293 -2.9341 -2.9191 -2.8580 -2.8525 -2.5372 -2.5228 -2.4468 -2.4410 -2.2956 -2.2649 -1.4143 -1.4103 -1.3360 -1.3318 -1.2131 -1.1972 -1.1679 -1.1527 -0.8249 -0.8172 -0.4545 -0.3869 -0.0460 -0.0351 0.4825 0.4951 0.8443 0.8593 k = 0.1641 0.3571-0.1426 ( 53240 PWs) bands (ev): -19.9593 -19.9569 -19.7957 -19.7943 -19.5756 -19.5751 -19.4789 -19.4781 -13.4716 -13.4131 -13.4022 -13.3327 -12.4985 -12.4320 -12.4014 -12.3904 -11.3424 -11.2701 -11.2387 -11.2201 -8.4980 -8.4398 -8.3565 -8.3504 -7.6712 -7.6204 -6.6840 -6.6078 -6.3148 -6.3071 -6.2782 -6.2652 -5.8223 -5.8018 -5.7147 -5.6744 -5.2665 -5.0905 -4.8257 -4.7827 -4.6224 -4.5785 -4.4383 -4.3883 -4.3502 -4.1861 -4.1496 -4.1053 -4.0431 -4.0234 -3.9019 -3.8091 -3.7760 -3.6755 -3.5274 -3.4332 -3.4074 -3.3880 -3.3072 -3.1623 -3.1029 -3.0613 -2.9340 -2.9006 -2.8676 -2.8455 -2.5344 -2.5288 -2.4424 -2.4408 -2.2990 -2.2681 -1.4156 -1.4074 -1.3386 -1.3284 -1.2003 -1.1974 -1.1700 -1.1595 -0.8314 -0.8129 -0.4424 -0.3984 -0.0496 -0.0350 0.4821 0.5000 0.8461 0.8569 k = 0.1627-1.0713 0.1539 ( 53194 PWs) bands (ev): -19.8951 -19.8951 -19.8425 -19.8425 -19.5227 -19.5225 -19.5208 -19.5205 -13.5029 -13.5028 -13.3804 -13.3802 -12.4924 -12.4922 -12.4146 -12.4144 -11.2742 -11.2741 -11.2155 -11.2155 -8.4370 -8.4370 -8.3229 -8.3228 -7.5326 -7.5324 -6.5749 -6.5749 -6.2917 -6.2914 -6.2023 -6.2022 -5.8817 -5.8816 -5.7488 -5.7487 -5.3463 -5.3463 -4.9173 -4.9170 -4.8467 -4.8463 -4.6377 -4.6377 -4.3128 -4.3128 -4.1657 -4.1656 -4.0979 -4.0977 -3.9571 -3.9570 -3.6921 -3.6920 -3.5048 -3.5046 -3.4252 -3.4252 -3.2543 -3.2542 -2.9514 -2.9513 -2.8978 -2.8976 -2.7271 -2.7270 -2.4137 -2.4133 -2.3479 -2.3475 -2.2104 -2.2102 -1.4844 -1.4843 -1.3141 -1.3138 -1.1846 -1.1843 -1.0931 -1.0928 -0.7041 -0.7037 -0.3827 -0.3823 0.3380 0.3383 0.4838 0.4840 0.8727 0.8734 k = 0.1655-1.0713-0.4390 ( 53170 PWs) bands (ev): -19.8951 -19.8951 -19.8425 -19.8425 -19.5226 -19.5223 -19.5209 -19.5206 -13.5032 -13.5030 -13.3803 -13.3801 -12.4877 -12.4874 -12.4195 -12.4193 -11.2685 -11.2685 -11.2209 -11.2209 -8.4323 -8.4323 -8.3276 -8.3275 -7.5361 -7.5359 -6.5645 -6.5644 -6.2925 -6.2922 -6.2015 -6.2013 -5.8660 -5.8660 -5.7733 -5.7732 -5.3366 -5.3366 -4.9189 -4.9187 -4.8839 -4.8836 -4.6303 -4.6302 -4.2867 -4.2866 -4.1862 -4.1861 -4.0746 -4.0743 -3.9073 -3.9072 -3.7488 -3.7487 -3.5110 -3.5107 -3.4319 -3.4318 -3.2328 -3.2326 -2.9512 -2.9511 -2.9133 -2.9131 -2.7249 -2.7248 -2.4152 -2.4149 -2.3064 -2.3059 -2.2439 -2.2437 -1.4856 -1.4854 -1.3138 -1.3135 -1.1848 -1.1845 -1.0911 -1.0908 -0.7038 -0.7034 -0.3846 -0.3842 0.3399 0.3401 0.4775 0.4777 0.8765 0.8771 k = 0.1641-1.0713-0.1426 ( 53228 PWs) bands (ev): -19.8951 -19.8951 -19.8425 -19.8425 -19.5226 -19.5223 -19.5209 -19.5206 -13.5027 -13.5026 -13.3807 -13.3806 -12.4886 -12.4884 -12.4186 -12.4184 -11.2695 -11.2694 -11.2200 -11.2199 -8.4346 -8.4345 -8.3257 -8.3256 -7.5326 -7.5324 -6.5725 -6.5725 -6.2918 -6.2915 -6.2021 -6.2019 -5.8700 -5.8700 -5.7646 -5.7645 -5.3554 -5.3554 -4.9078 -4.9076 -4.8405 -4.8402 -4.6302 -4.6302 -4.3422 -4.3421 -4.1527 -4.1526 -4.0939 -4.0937 -3.9254 -3.9253 -3.7427 -3.7426 -3.5054 -3.5052 -3.3929 -3.3927 -3.2660 -3.2659 -2.9435 -2.9432 -2.9129 -2.9126 -2.7275 -2.7274 -2.4126 -2.4123 -2.3194 -2.3191 -2.2343 -2.2341 -1.4823 -1.4822 -1.3136 -1.3133 -1.1861 -1.1858 -1.0932 -1.0929 -0.7039 -0.7034 -0.3826 -0.3822 0.3356 0.3358 0.4853 0.4855 0.8736 0.8743 k =-0.4908 0.3571 0.1312 ( 53219 PWs) bands (ev): -19.9581 -19.9580 -19.7955 -19.7945 -19.5760 -19.5746 -19.4786 -19.4783 -13.4671 -13.4373 -13.3684 -13.3472 -12.4888 -12.4656 -12.4011 -12.3642 -11.3026 -11.2822 -11.2549 -11.2373 -8.5184 -8.4424 -8.3499 -8.3235 -7.6517 -7.6399 -6.6676 -6.6291 -6.3133 -6.3089 -6.2756 -6.2704 -5.8260 -5.7835 -5.7065 -5.6994 -5.2383 -5.1436 -4.7746 -4.7279 -4.6902 -4.6099 -4.4524 -4.4029 -4.3086 -4.2238 -4.1257 -4.0770 -4.0429 -4.0291 -3.8951 -3.8585 -3.7886 -3.6729 -3.4457 -3.4248 -3.4078 -3.3763 -3.2662 -3.2526 -3.1093 -3.0568 -2.9357 -2.9214 -2.8534 -2.8444 -2.5358 -2.5311 -2.4421 -2.4394 -2.2888 -2.2570 -1.4137 -1.4103 -1.3365 -1.3325 -1.2011 -1.1991 -1.1632 -1.1598 -0.8238 -0.8175 -0.4647 -0.3979 -0.0469 -0.0357 0.4816 0.4960 0.8490 0.8628 k =-0.4880 0.3571-0.4617 ( 53244 PWs) bands (ev): -19.9582 -19.9580 -19.7960 -19.7940 -19.5767 -19.5740 -19.4787 -19.4783 -13.4787 -13.4038 -13.3973 -13.3398 -12.4990 -12.4520 -12.4206 -12.3459 -11.3247 -11.3061 -11.2291 -11.2184 -8.5568 -8.4212 -8.3346 -8.3187 -7.6565 -7.6346 -6.6898 -6.6138 -6.3156 -6.3070 -6.2775 -6.2672 -5.8485 -5.7666 -5.7035 -5.6943 -5.2736 -5.0728 -4.7996 -4.7880 -4.6474 -4.5985 -4.4501 -4.4412 -4.3109 -4.1711 -4.1073 -4.0750 -4.0682 -4.0496 -3.8730 -3.8554 -3.8425 -3.6120 -3.4544 -3.4364 -3.3897 -3.3877 -3.2842 -3.2539 -3.1223 -3.0250 -2.9476 -2.9323 -2.8481 -2.8396 -2.5351 -2.5218 -2.4493 -2.4411 -2.3028 -2.2406 -1.4159 -1.4093 -1.3386 -1.3307 -1.2097 -1.2092 -1.1561 -1.1516 -0.8251 -0.8120 -0.5005 -0.3659 -0.0513 -0.0309 0.4770 0.5004 0.8435 0.8679 k =-0.4908-1.0713 0.1313 ( 53184 PWs) bands (ev): -19.8952 -19.8951 -19.8425 -19.8424 -19.5226 -19.5223 -19.5209 -19.5206 -13.5051 -13.5050 -13.3782 -13.3780 -12.4778 -12.4776 -12.4300 -12.4298 -11.2542 -11.2542 -11.2348 -11.2347 -8.4058 -8.4057 -8.3563 -8.3562 -7.5367 -7.5365 -6.5673 -6.5672 -6.2885 -6.2882 -6.2008 -6.2007 -5.8802 -5.8801 -5.7490 -5.7489 -5.3488 -5.3488 -4.9016 -4.9013 -4.8391 -4.8388 -4.6774 -4.6774 -4.2660 -4.2660 -4.2185 -4.2184 -4.1009 -4.1008 -3.8969 -3.8968 -3.7534 -3.7534 -3.5181 -3.5179 -3.4255 -3.4253 -3.2414 -3.2412 -2.9130 -2.9128 -2.8792 -2.8789 -2.7531 -2.7530 -2.4151 -2.4148 -2.3208 -2.3203 -2.2508 -2.2506 -1.4814 -1.4812 -1.3130 -1.3126 -1.1866 -1.1863 -1.0949 -1.0946 -0.7031 -0.7027 -0.3731 -0.3727 0.3380 0.3382 0.4857 0.4860 0.8682 0.8689 k =-0.4880-1.0713-0.4617 ( 53192 PWs) bands (ev): -19.8952 -19.8951 -19.8425 -19.8424 -19.5227 -19.5225 -19.5208 -19.5205 -13.5057 -13.5056 -13.3775 -13.3773 -12.4820 -12.4818 -12.4257 -12.4255 -11.2618 -11.2618 -11.2275 -11.2275 -8.4069 -8.4069 -8.3544 -8.3543 -7.5407 -7.5404 -6.5580 -6.5579 -6.2892 -6.2889 -6.2003 -6.2001 -5.8868 -5.8867 -5.7420 -5.7420 -5.3560 -5.3560 -4.9002 -4.9000 -4.8677 -4.8677 -4.6427 -4.6427 -4.2895 -4.2893 -4.2187 -4.2185 -4.0729 -4.0727 -3.9312 -3.9311 -3.7107 -3.7107 -3.5114 -3.5113 -3.4615 -3.4613 -3.2282 -3.2281 -2.9361 -2.9359 -2.8618 -2.8615 -2.7415 -2.7414 -2.4168 -2.4164 -2.3475 -2.3469 -2.2293 -2.2291 -1.4832 -1.4831 -1.3137 -1.3133 -1.1892 -1.1889 -1.0903 -1.0901 -0.7040 -0.7035 -0.3734 -0.3730 0.3373 0.3375 0.4830 0.4833 0.8696 0.8703 k =-0.1627 0.3571-0.1539 ( 53262 PWs) bands (ev): -19.9593 -19.9569 -19.7952 -19.7947 -19.5762 -19.5744 -19.4789 -19.4781 -13.4617 -13.4432 -13.3746 -13.3398 -12.5085 -12.4288 -12.4094 -12.3734 -11.3718 -11.2575 -11.2270 -11.2166 -8.5260 -8.4498 -8.3485 -8.3164 -7.6690 -7.6273 -6.6655 -6.6274 -6.3164 -6.3049 -6.2760 -6.2678 -5.8381 -5.7991 -5.6977 -5.6747 -5.2308 -5.1584 -4.8048 -4.7126 -4.6646 -4.6339 -4.4305 -4.3712 -4.3113 -4.2199 -4.1227 -4.1002 -4.0741 -4.0221 -3.8911 -3.8443 -3.7600 -3.6539 -3.5377 -3.4189 -3.4045 -3.3776 -3.3325 -3.1704 -3.1077 -3.0514 -2.9336 -2.9022 -2.8636 -2.8477 -2.5380 -2.5233 -2.4442 -2.4367 -2.3084 -2.2618 -1.4141 -1.4090 -1.3365 -1.3305 -1.2063 -1.1973 -1.1681 -1.1555 -0.8322 -0.8087 -0.4784 -0.3675 -0.0436 -0.0394 0.4855 0.4933 0.8483 0.8583 k =-0.1655 0.3571 0.4390 ( 53271 PWs) bands (ev): -19.9582 -19.9581 -19.7954 -19.7945 -19.5760 -19.5746 -19.4787 -19.4783 -13.4674 -13.4378 -13.3677 -13.3467 -12.4789 -12.4595 -12.4133 -12.3708 -11.3375 -11.2769 -11.2431 -11.2139 -8.4928 -8.4418 -8.3819 -8.3283 -7.6513 -7.6391 -6.6667 -6.6290 -6.3143 -6.3090 -6.2736 -6.2678 -5.8341 -5.7924 -5.7033 -5.6839 -5.2379 -5.1462 -4.7787 -4.7248 -4.6933 -4.6253 -4.4173 -4.3613 -4.2856 -4.2038 -4.1664 -4.1392 -4.0522 -4.0262 -3.8722 -3.8294 -3.7516 -3.7143 -3.5270 -3.4451 -3.4131 -3.3833 -3.2384 -3.2169 -3.1073 -3.0293 -2.9341 -2.9190 -2.8580 -2.8525 -2.5372 -2.5227 -2.4466 -2.4412 -2.2953 -2.2651 -1.4142 -1.4103 -1.3359 -1.3318 -1.2133 -1.1969 -1.1681 -1.1527 -0.8246 -0.8175 -0.4545 -0.3869 -0.0460 -0.0351 0.4826 0.4950 0.8446 0.8589 k =-0.1641 0.3571 0.1426 ( 53240 PWs) bands (ev): -19.9593 -19.9569 -19.7957 -19.7943 -19.5756 -19.5750 -19.4789 -19.4781 -13.4716 -13.4131 -13.4022 -13.3327 -12.4985 -12.4320 -12.4014 -12.3904 -11.3424 -11.2701 -11.2387 -11.2201 -8.4980 -8.4399 -8.3564 -8.3503 -7.6713 -7.6204 -6.6840 -6.6078 -6.3148 -6.3071 -6.2782 -6.2652 -5.8223 -5.8018 -5.7147 -5.6744 -5.2665 -5.0905 -4.8258 -4.7826 -4.6222 -4.5788 -4.4383 -4.3883 -4.3502 -4.1861 -4.1495 -4.1053 -4.0432 -4.0233 -3.9020 -3.8091 -3.7758 -3.6756 -3.5274 -3.4333 -3.4072 -3.3882 -3.3071 -3.1623 -3.1031 -3.0612 -2.9342 -2.9004 -2.8676 -2.8455 -2.5344 -2.5289 -2.4424 -2.4408 -2.2986 -2.2685 -1.4156 -1.4074 -1.3386 -1.3284 -1.2003 -1.1973 -1.1700 -1.1595 -0.8313 -0.8131 -0.4425 -0.3983 -0.0496 -0.0350 0.4820 0.5001 0.8464 0.8567 k = 0.4908 0.3571-0.1312 ( 53219 PWs) bands (ev): -19.9581 -19.9580 -19.7955 -19.7945 -19.5760 -19.5746 -19.4786 -19.4783 -13.4671 -13.4373 -13.3684 -13.3472 -12.4888 -12.4655 -12.4011 -12.3642 -11.3026 -11.2822 -11.2549 -11.2373 -8.5184 -8.4424 -8.3498 -8.3235 -7.6516 -7.6400 -6.6676 -6.6291 -6.3133 -6.3089 -6.2756 -6.2704 -5.8260 -5.7836 -5.7065 -5.6994 -5.2383 -5.1436 -4.7745 -4.7280 -4.6904 -4.6096 -4.4524 -4.4030 -4.3086 -4.2237 -4.1257 -4.0772 -4.0430 -4.0289 -3.8950 -3.8586 -3.7886 -3.6729 -3.4458 -3.4250 -3.4076 -3.3762 -3.2661 -3.2527 -3.1094 -3.0568 -2.9356 -2.9216 -2.8533 -2.8444 -2.5357 -2.5312 -2.4423 -2.4392 -2.2888 -2.2570 -1.4137 -1.4103 -1.3365 -1.3325 -1.2009 -1.1993 -1.1631 -1.1599 -0.8240 -0.8174 -0.4648 -0.3979 -0.0470 -0.0357 0.4818 0.4958 0.8493 0.8625 ------ SPIN DOWN ---------- k = 0.1627 0.3571 0.1539 ( 53262 PWs) bands (ev): -19.8457 -19.8432 -19.6827 -19.6822 -19.4576 -19.4557 -19.3545 -19.3537 -13.4333 -13.4151 -13.3466 -13.3116 -12.4781 -12.3988 -12.3768 -12.3416 -11.3565 -11.2416 -11.2109 -11.1998 -8.5033 -8.4243 -8.3133 -8.2829 -7.5619 -7.5192 -6.5902 -6.5510 -6.2098 -6.1999 -5.8962 -5.8816 -5.7933 -5.7542 -5.6592 -5.6396 -5.2142 -5.1411 -4.7798 -4.6967 -4.6444 -4.6224 -4.3966 -4.3428 -4.2712 -4.1903 -4.0500 -4.0251 -4.0175 -3.9711 -3.8669 -3.8192 -3.7354 -3.6350 -3.4105 -3.3720 -3.3275 -3.3063 -3.2508 -3.1186 -3.0446 -2.9782 -2.8890 -2.8543 -2.7427 -2.7022 -2.4863 -2.4634 -2.1745 -2.1715 -1.0559 -1.0376 -1.0052 -0.9915 -0.9415 -0.9274 -0.8871 -0.8857 -0.6978 -0.6947 -0.5664 -0.5495 -0.2681 -0.1620 0.0895 0.0925 0.6275 0.6329 2.5148 2.5219 k = 0.1655 0.3571-0.4390 ( 53271 PWs) bands (ev): -19.8445 -19.8444 -19.6830 -19.6819 -19.4574 -19.4559 -19.3543 -19.3539 -13.4393 -13.4095 -13.3395 -13.3186 -12.4491 -12.4278 -12.3820 -12.3389 -11.3218 -11.2607 -11.2271 -11.1976 -8.4720 -8.4191 -8.3438 -8.2926 -7.5438 -7.5317 -6.5917 -6.5525 -6.2070 -6.2042 -5.8912 -5.8833 -5.7857 -5.7481 -5.6670 -5.6500 -5.2211 -5.1283 -4.7562 -4.7079 -4.6754 -4.6118 -4.3865 -4.3444 -4.2467 -4.1673 -4.0854 -4.0702 -3.9878 -3.9648 -3.8520 -3.8082 -3.7367 -3.6974 -3.4021 -3.3697 -3.3352 -3.2954 -3.1939 -3.1511 -3.0571 -2.9812 -2.8825 -2.8494 -2.7298 -2.7180 -2.4804 -2.4646 -2.1735 -2.1727 -1.0505 -1.0431 -1.0015 -0.9969 -0.9378 -0.9336 -0.8906 -0.8831 -0.6974 -0.6928 -0.5628 -0.5563 -0.2460 -0.1804 0.0861 0.0956 0.6243 0.6350 2.5118 2.5236 k = 0.1641 0.3571-0.1426 ( 53240 PWs) bands (ev): -19.8457 -19.8432 -19.6832 -19.6817 -19.4569 -19.4564 -19.3545 -19.3536 -13.4433 -13.3852 -13.3738 -13.3046 -12.4680 -12.4010 -12.3714 -12.3573 -11.3268 -11.2540 -11.2227 -11.2038 -8.4750 -8.4190 -8.3205 -8.3130 -7.5645 -7.5121 -6.6096 -6.5307 -6.2087 -6.2008 -5.9028 -5.8801 -5.7698 -5.7535 -5.6803 -5.6418 -5.2504 -5.0727 -4.7999 -4.7652 -4.6062 -4.5636 -4.4209 -4.3641 -4.2990 -4.1450 -4.0865 -4.0226 -3.9880 -3.9650 -3.8791 -3.7892 -3.7535 -3.6623 -3.3784 -3.3652 -3.3564 -3.3159 -3.2179 -3.1317 -3.0374 -2.9955 -2.8890 -2.8490 -2.7371 -2.7084 -2.4798 -2.4672 -2.1757 -2.1718 -1.0540 -1.0363 -1.0033 -0.9945 -0.9432 -0.9248 -0.8916 -0.8835 -0.6997 -0.6926 -0.5667 -0.5522 -0.2335 -0.1931 0.0845 0.0963 0.6227 0.6382 2.5139 2.5216 k = 0.1627-1.0713 0.1539 ( 53194 PWs) bands (ev): -19.7798 -19.7797 -19.7310 -19.7309 -19.4031 -19.4028 -19.3970 -19.3967 -13.4755 -13.4754 -13.3529 -13.3527 -12.4644 -12.4642 -12.3809 -12.3807 -11.2585 -11.2585 -11.1992 -11.1992 -8.4166 -8.4165 -8.2865 -8.2864 -7.4192 -7.4190 -6.4957 -6.4956 -6.1197 -6.1196 -5.8755 -5.8754 -5.8410 -5.8409 -5.7146 -5.7145 -5.3298 -5.3298 -4.8971 -4.8969 -4.8243 -4.8240 -4.6104 -4.6103 -4.2626 -4.2625 -4.0862 -4.0861 -4.0507 -4.0505 -3.9411 -3.9410 -3.6778 -3.6777 -3.4594 -3.4592 -3.3173 -3.3173 -3.1792 -3.1791 -2.9210 -2.9208 -2.8282 -2.8279 -2.6201 -2.6200 -2.2153 -2.2151 -2.1298 -2.1295 -1.0582 -1.0580 -1.0120 -1.0114 -0.9095 -0.9092 -0.8812 -0.8803 -0.6717 -0.6715 -0.3178 -0.3174 -0.1776 -0.1771 0.3706 0.3708 0.6567 0.6570 2.5249 2.5260 k = 0.1655-1.0713-0.4390 ( 53170 PWs) bands (ev): -19.7798 -19.7797 -19.7310 -19.7309 -19.4031 -19.4027 -19.3970 -19.3967 -13.4758 -13.4756 -13.3528 -13.3526 -12.4598 -12.4596 -12.3857 -12.3855 -11.2528 -11.2528 -11.2047 -11.2047 -8.4122 -8.4122 -8.2908 -8.2907 -7.4230 -7.4228 -6.4847 -6.4847 -6.1186 -6.1185 -5.8778 -5.8777 -5.8224 -5.8223 -5.7412 -5.7411 -5.3238 -5.3238 -4.8977 -4.8974 -4.8540 -4.8537 -4.6027 -4.6026 -4.2562 -4.2560 -4.0909 -4.0908 -4.0290 -4.0287 -3.8904 -3.8902 -3.7373 -3.7372 -3.4647 -3.4644 -3.2873 -3.2872 -3.1974 -3.1973 -2.9162 -2.9160 -2.8484 -2.8481 -2.6062 -2.6060 -2.2148 -2.2147 -2.1310 -2.1307 -1.0733 -1.0729 -0.9973 -0.9967 -0.9088 -0.9085 -0.8811 -0.8802 -0.6715 -0.6713 -0.3172 -0.3168 -0.1796 -0.1792 0.3725 0.3727 0.6535 0.6539 2.5262 2.5272 k = 0.1641-1.0713-0.1426 ( 53228 PWs) bands (ev): -19.7798 -19.7797 -19.7310 -19.7310 -19.4031 -19.4028 -19.3971 -19.3967 -13.4753 -13.4752 -13.3532 -13.3530 -12.4608 -12.4605 -12.3847 -12.3845 -11.2537 -11.2537 -11.2037 -11.2037 -8.4145 -8.4144 -8.2889 -8.2888 -7.4193 -7.4192 -6.4931 -6.4931 -6.1195 -6.1194 -5.8754 -5.8753 -5.8269 -5.8268 -5.7328 -5.7327 -5.3398 -5.3398 -4.8856 -4.8854 -4.8231 -4.8228 -4.5997 -4.5997 -4.2855 -4.2855 -4.0879 -4.0878 -4.0366 -4.0364 -3.9095 -3.9094 -3.7300 -3.7299 -3.4600 -3.4597 -3.2642 -3.2642 -3.2117 -3.2116 -2.9206 -2.9203 -2.8334 -2.8331 -2.6168 -2.6167 -2.2137 -2.2136 -2.1304 -2.1301 -1.0634 -1.0630 -1.0047 -1.0041 -0.9122 -0.9119 -0.8810 -0.8801 -0.6718 -0.6716 -0.3178 -0.3175 -0.1769 -0.1764 0.3697 0.3699 0.6571 0.6574 2.5258 2.5268 k =-0.4908 0.3571 0.1312 ( 53219 PWs) bands (ev): -19.8445 -19.8444 -19.6830 -19.6820 -19.4574 -19.4560 -19.3542 -19.3539 -13.4390 -13.4091 -13.3401 -13.3191 -12.4590 -12.4345 -12.3693 -12.3320 -11.2864 -11.2666 -11.2385 -11.2214 -8.4958 -8.4210 -8.3119 -8.2880 -7.5445 -7.5324 -6.5924 -6.5524 -6.2062 -6.2047 -5.8953 -5.8870 -5.7803 -5.7372 -5.6712 -5.6641 -5.2211 -5.1250 -4.7528 -4.7107 -4.6675 -4.5954 -4.4134 -4.3829 -4.2679 -4.1789 -4.0578 -4.0072 -3.9853 -3.9715 -3.8750 -3.8337 -3.7694 -3.6567 -3.3786 -3.3498 -3.2932 -3.2581 -3.2131 -3.1878 -3.0546 -3.0062 -2.8899 -2.8740 -2.7232 -2.7141 -2.4784 -2.4671 -2.1721 -2.1707 -1.0415 -1.0401 -1.0019 -0.9986 -0.9342 -0.9293 -0.8908 -0.8841 -0.6976 -0.6928 -0.5607 -0.5559 -0.2554 -0.1916 0.0865 0.0959 0.6251 0.6362 2.5117 2.5242 k =-0.4880 0.3571-0.4617 ( 53244 PWs) bands (ev): -19.8445 -19.8443 -19.6835 -19.6815 -19.4581 -19.4553 -19.3543 -19.3538 -13.4506 -13.3758 -13.3687 -13.3117 -12.4698 -12.4196 -12.3896 -12.3136 -11.3087 -11.2909 -11.2125 -11.2022 -8.5341 -8.3981 -8.2980 -8.2837 -7.5495 -7.5268 -6.6154 -6.5365 -6.2075 -6.2046 -5.8924 -5.8867 -5.8007 -5.7208 -5.6679 -5.6613 -5.2575 -5.0536 -4.7751 -4.7729 -4.6217 -4.5851 -4.4195 -4.4155 -4.2737 -4.1279 -4.0270 -4.0187 -4.0018 -3.9903 -3.8507 -3.8361 -3.8261 -3.5926 -3.3888 -3.3550 -3.3071 -3.2827 -3.2041 -3.1739 -3.0712 -2.9790 -2.8968 -2.8740 -2.7266 -2.7101 -2.4836 -2.4609 -2.1722 -2.1696 -1.0453 -1.0412 -1.0030 -0.9968 -0.9386 -0.9293 -0.8930 -0.8783 -0.6990 -0.6898 -0.5624 -0.5537 -0.2873 -0.1599 0.0817 0.0992 0.6201 0.6411 2.5067 2.5300 k =-0.4908-1.0713 0.1313 ( 53184 PWs) bands (ev): -19.7798 -19.7798 -19.7310 -19.7309 -19.4031 -19.4027 -19.3971 -19.3967 -13.4777 -13.4776 -13.3507 -13.3505 -12.4498 -12.4496 -12.3964 -12.3963 -11.2384 -11.2384 -11.2186 -11.2186 -8.3856 -8.3856 -8.3196 -8.3196 -7.4234 -7.4232 -6.4884 -6.4884 -6.1180 -6.1179 -5.8677 -5.8676 -5.8365 -5.8364 -5.7172 -5.7171 -5.3354 -5.3354 -4.8849 -4.8845 -4.8194 -4.8191 -4.6496 -4.6496 -4.2163 -4.2162 -4.1483 -4.1483 -4.0428 -4.0427 -3.8737 -3.8735 -3.7398 -3.7397 -3.4712 -3.4709 -3.2991 -3.2989 -3.2059 -3.2058 -2.8800 -2.8798 -2.7985 -2.7981 -2.6469 -2.6468 -2.2178 -2.2177 -2.1292 -2.1290 -1.0556 -1.0552 -1.0210 -1.0204 -0.9127 -0.9125 -0.8817 -0.8808 -0.6721 -0.6719 -0.3168 -0.3165 -0.1691 -0.1687 0.3708 0.3710 0.6572 0.6575 2.5253 2.5264 k =-0.4880-1.0713-0.4617 ( 53192 PWs) bands (ev): -19.7798 -19.7798 -19.7310 -19.7309 -19.4031 -19.4028 -19.3970 -19.3967 -13.4783 -13.4782 -13.3500 -13.3498 -12.4536 -12.4534 -12.3924 -12.3923 -11.2461 -11.2461 -11.2113 -11.2113 -8.3857 -8.3856 -8.3189 -8.3188 -7.4275 -7.4273 -6.4783 -6.4783 -6.1176 -6.1175 -5.8720 -5.8720 -5.8427 -5.8425 -5.7080 -5.7079 -5.3429 -5.3429 -4.8847 -4.8846 -4.8477 -4.8477 -4.6094 -4.6094 -4.2537 -4.2535 -4.1285 -4.1284 -4.0253 -4.0252 -3.9124 -3.9123 -3.6956 -3.6956 -3.4516 -3.4513 -3.3517 -3.3516 -3.1854 -3.1853 -2.8926 -2.8925 -2.7923 -2.7920 -2.6412 -2.6410 -2.2220 -2.2219 -2.1271 -2.1268 -1.0534 -1.0534 -1.0260 -1.0254 -0.9082 -0.9079 -0.8829 -0.8820 -0.6725 -0.6723 -0.3173 -0.3170 -0.1689 -0.1685 0.3717 0.3719 0.6546 0.6550 2.5249 2.5259 k =-0.1627 0.3571-0.1539 ( 53262 PWs) bands (ev): -19.8457 -19.8432 -19.6827 -19.6822 -19.4576 -19.4557 -19.3545 -19.3537 -13.4333 -13.4152 -13.3465 -13.3116 -12.4782 -12.3987 -12.3769 -12.3416 -11.3565 -11.2416 -11.2109 -11.1998 -8.5033 -8.4243 -8.3133 -8.2829 -7.5620 -7.5191 -6.5902 -6.5510 -6.2099 -6.1999 -5.8962 -5.8816 -5.7933 -5.7543 -5.6592 -5.6396 -5.2142 -5.1411 -4.7799 -4.6965 -4.6444 -4.6224 -4.3966 -4.3428 -4.2712 -4.1902 -4.0500 -4.0251 -4.0174 -3.9714 -3.8669 -3.8192 -3.7353 -3.6350 -3.4105 -3.3722 -3.3274 -3.3062 -3.2507 -3.1186 -3.0448 -2.9781 -2.8892 -2.8541 -2.7427 -2.7022 -2.4863 -2.4634 -2.1746 -2.1714 -1.0556 -1.0377 -1.0052 -0.9917 -0.9415 -0.9275 -0.8877 -0.8851 -0.6977 -0.6948 -0.5664 -0.5495 -0.2681 -0.1619 0.0895 0.0925 0.6275 0.6328 2.5156 2.5211 k =-0.1655 0.3571 0.4390 ( 53271 PWs) bands (ev): -19.8445 -19.8444 -19.6830 -19.6819 -19.4574 -19.4559 -19.3542 -19.3539 -13.4393 -13.4095 -13.3395 -13.3186 -12.4491 -12.4277 -12.3820 -12.3389 -11.3218 -11.2607 -11.2271 -11.1976 -8.4720 -8.4191 -8.3438 -8.2926 -7.5439 -7.5315 -6.5917 -6.5526 -6.2071 -6.2042 -5.8911 -5.8834 -5.7857 -5.7482 -5.6670 -5.6499 -5.2211 -5.1283 -4.7563 -4.7079 -4.6754 -4.6118 -4.3865 -4.3445 -4.2467 -4.1673 -4.0854 -4.0701 -3.9879 -3.9649 -3.8520 -3.8080 -3.7366 -3.6974 -3.4021 -3.3697 -3.3352 -3.2955 -3.1938 -3.1510 -3.0572 -2.9811 -2.8828 -2.8491 -2.7298 -2.7180 -2.4804 -2.4646 -2.1735 -2.1727 -1.0500 -1.0435 -1.0015 -0.9970 -0.9380 -0.9335 -0.8905 -0.8832 -0.6973 -0.6928 -0.5627 -0.5564 -0.2461 -0.1803 0.0861 0.0956 0.6244 0.6349 2.5120 2.5235 k =-0.1641 0.3571 0.1426 ( 53240 PWs) bands (ev): -19.8457 -19.8432 -19.6832 -19.6817 -19.4569 -19.4564 -19.3545 -19.3536 -13.4433 -13.3852 -13.3738 -13.3046 -12.4680 -12.4010 -12.3714 -12.3573 -11.3268 -11.2540 -11.2227 -11.2038 -8.4750 -8.4190 -8.3205 -8.3130 -7.5646 -7.5121 -6.6096 -6.5307 -6.2087 -6.2007 -5.9028 -5.8801 -5.7698 -5.7535 -5.6803 -5.6419 -5.2504 -5.0727 -4.8000 -4.7650 -4.6059 -4.5639 -4.4209 -4.3641 -4.2990 -4.1451 -4.0865 -4.0226 -3.9880 -3.9650 -3.8792 -3.7892 -3.7533 -3.6623 -3.3784 -3.3650 -3.3567 -3.3158 -3.2178 -3.1317 -3.0376 -2.9954 -2.8892 -2.8487 -2.7371 -2.7084 -2.4798 -2.4672 -2.1756 -2.1718 -1.0536 -1.0366 -1.0033 -0.9945 -0.9433 -0.9248 -0.8918 -0.8834 -0.6997 -0.6926 -0.5667 -0.5522 -0.2336 -0.1930 0.0845 0.0963 0.6227 0.6382 2.5140 2.5216 k = 0.4908 0.3571-0.1312 ( 53219 PWs) bands (ev): -19.8445 -19.8444 -19.6830 -19.6820 -19.4574 -19.4560 -19.3542 -19.3539 -13.4390 -13.4091 -13.3401 -13.3191 -12.4590 -12.4344 -12.3694 -12.3320 -11.2864 -11.2666 -11.2385 -11.2214 -8.4958 -8.4210 -8.3118 -8.2881 -7.5444 -7.5325 -6.5924 -6.5524 -6.2062 -6.2047 -5.8953 -5.8869 -5.7803 -5.7373 -5.6712 -5.6641 -5.2211 -5.1249 -4.7526 -4.7109 -4.6678 -4.5952 -4.4134 -4.3830 -4.2679 -4.1788 -4.0579 -4.0072 -3.9854 -3.9714 -3.8749 -3.8337 -3.7694 -3.6567 -3.3787 -3.3497 -3.2933 -3.2580 -3.2130 -3.1879 -3.0546 -3.0061 -2.8897 -2.8742 -2.7232 -2.7141 -2.4784 -2.4671 -2.1722 -2.1705 -1.0415 -1.0400 -1.0020 -0.9985 -0.9343 -0.9293 -0.8910 -0.8839 -0.6975 -0.6929 -0.5609 -0.5557 -0.2554 -0.1916 0.0864 0.0960 0.6252 0.6361 2.5120 2.5239 highest occupied, lowest unoccupied level (ev): 0.8771 2.5067 ! total energy = -693.88757599 Ry Harris-Foulkes estimate = -693.88757601 Ry estimated scf accuracy < 0.00000002 Ry The total energy is the sum of the following terms: one-electron contribution = -722.97428256 Ry hartree contribution = 434.15105739 Ry xc contribution = -174.41409607 Ry ewald contribution = -230.65025475 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00047829 -0.00001428 0.00082381 atom 3 type 3 force = 0.00022200 -0.00023123 0.00033428 atom 4 type 2 force = 0.00207055 -0.00460379 0.00441778 atom 5 type 4 force = -0.00146669 -0.00026645 -0.00184932 atom 6 type 2 force = 0.00175462 -0.00020446 -0.00326039 atom 7 type 4 force = 0.00123392 0.00005544 0.00043135 atom 8 type 4 force = -0.00369116 -0.00267496 0.00172413 atom 9 type 4 force = -0.00100373 0.00094531 0.00235063 atom 10 type 2 force = 0.00145078 0.00360114 -0.00505431 atom 11 type 2 force = -0.00370472 0.00025302 0.00009134 atom 12 type 4 force = 0.00343888 -0.00267084 -0.00236540 atom 13 type 4 force = 0.00106284 -0.00066856 0.00143243 atom 14 type 4 force = 0.00258650 0.00088499 -0.00022138 atom 15 type 2 force = -0.00501998 0.00294058 -0.00127561 atom 16 type 3 force = 0.00047829 0.00001428 -0.00082381 atom 17 type 3 force = -0.00022200 0.00023123 -0.00033428 atom 18 type 2 force = -0.00207055 0.00460379 -0.00441778 atom 19 type 4 force = 0.00146669 0.00026645 0.00184932 atom 20 type 2 force = -0.00175462 0.00020446 0.00326039 atom 21 type 4 force = -0.00123392 -0.00005544 -0.00043135 atom 22 type 4 force = 0.00369116 0.00267496 -0.00172413 atom 23 type 4 force = 0.00100373 -0.00094531 -0.00235063 atom 24 type 2 force = -0.00145078 -0.00360114 0.00505431 atom 25 type 2 force = 0.00370472 -0.00025302 -0.00009134 atom 26 type 4 force = -0.00343888 0.00267084 0.00236540 atom 27 type 4 force = -0.00106284 0.00066856 -0.00143243 atom 28 type 4 force = -0.00258650 -0.00088499 0.00022138 atom 29 type 2 force = 0.00501998 -0.00294058 0.00127561 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = 0.00053799 -0.00012215 -0.00064546 atom 32 type 3 force = -0.00026455 -0.00014323 -0.00041287 atom 33 type 2 force = -0.00207536 -0.00449217 -0.00445792 atom 34 type 4 force = 0.00144526 -0.00028252 0.00182178 atom 35 type 2 force = -0.00174371 -0.00020716 0.00324034 atom 36 type 4 force = -0.00124708 0.00002604 -0.00041889 atom 37 type 4 force = 0.00370693 -0.00270178 -0.00171710 atom 38 type 4 force = 0.00102179 0.00093697 -0.00234348 atom 39 type 2 force = -0.00141812 0.00356463 0.00503572 atom 40 type 2 force = 0.00370321 0.00025590 -0.00013002 atom 41 type 4 force = -0.00344424 -0.00264228 0.00230668 atom 42 type 4 force = -0.00106121 -0.00067177 -0.00146769 atom 43 type 4 force = -0.00258109 0.00087721 0.00014821 atom 44 type 2 force = 0.00498698 0.00294890 0.00124019 atom 45 type 3 force = -0.00053799 0.00012215 0.00064546 atom 46 type 3 force = 0.00026455 0.00014323 0.00041287 atom 47 type 2 force = 0.00207536 0.00449217 0.00445792 atom 48 type 4 force = -0.00144526 0.00028252 -0.00182178 atom 49 type 2 force = 0.00174371 0.00020716 -0.00324034 atom 50 type 4 force = 0.00124708 -0.00002604 0.00041889 atom 51 type 4 force = -0.00370693 0.00270178 0.00171710 atom 52 type 4 force = -0.00102179 -0.00093697 0.00234348 atom 53 type 2 force = 0.00141812 -0.00356463 -0.00503572 atom 54 type 2 force = -0.00370321 -0.00025590 0.00013002 atom 55 type 4 force = 0.00344424 0.00264228 -0.00230668 atom 56 type 4 force = 0.00106121 0.00067177 0.00146769 atom 57 type 4 force = 0.00258109 -0.00087721 -0.00014821 atom 58 type 2 force = -0.00498698 -0.00294890 -0.00124019 Total force = 0.029862 Total SCF correction = 0.000270 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 1.42 -0.00000266 -0.00000001 0.00002212 -0.39 -0.00 3.25 -0.00000001 0.00001119 0.00000006 -0.00 1.65 0.01 0.00002212 0.00000006 0.00002036 3.25 0.01 3.00 number of scf cycles = 6 number of bfgs steps = 5 enthalpy old = -693.8865797920 Ry enthalpy new = -693.8875759873 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0131497810 bohr new conv_thr = 0.0000000505 Ry new unit-cell volume = 3966.73675 a.u.^3 ( 587.80973 Ang^3 ) density = 1.47893 g/cm^3 CELL_PARAMETERS (angstrom) 10.520143745 -0.000045064 0.057613556 -0.000020231 4.814670622 0.000023116 -0.392847207 0.000058035 11.602938696 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.408558895 0.986120707 11.586164012 O 0.359347991 0.957455163 10.038691897 C 9.052978321 2.498487891 9.830567935 H 8.712228572 3.352993274 9.251357185 C 0.606164834 2.599115487 8.344464003 H 1.274555926 1.858141546 7.892374145 H 1.228367702 3.413157992 8.750563758 H -0.040512490 3.029384994 7.570147542 C 8.175206508 1.993790789 10.809642360 C 6.835734738 2.667488822 11.012951970 H 7.324393912 3.442982137 0.187173093 H 6.098863833 1.931964410 11.356585588 H 6.476365515 3.150627012 10.096295091 C -0.200614058 1.966005039 9.454895945 O 1.718717412 3.828562887 0.074411355 O 9.767928316 3.857228431 1.621883480 C 1.074297986 2.316195703 1.830007443 H 1.415047735 1.461690319 2.409218182 C 9.521111473 2.215568106 3.316111364 H 8.852720381 2.956542047 3.768201232 H 8.898908605 1.401525601 2.910011609 H 10.167788808 1.785298599 4.090427835 C 1.952069799 2.820892805 0.850933007 C 3.291541569 2.147194771 0.647623397 H 2.802882395 1.371701456 11.473402284 H 4.028412474 2.882719183 0.303989789 H 3.650910792 1.664056582 1.564280276 C 10.327890365 2.848678555 2.205679433 Cu 5.063638159 2.407341797 5.830287684 O 6.782463231 3.393126914 5.905396391 O 4.311370864 3.364919555 7.394062788 C 6.137926284 0.091277895 7.660088980 H 6.478658129 0.945660892 8.239477878 C 4.064659727 0.191696588 9.088769016 H 3.396212077 4.265443464 9.540875541 H 3.442451412 1.005758307 8.682675701 H 4.711322862 0.622013184 9.863061640 C 7.015811148 4.401139314 6.681319956 C 8.355220799 0.260139650 6.477605353 H 8.259362983 1.035758372 5.700578523 H 9.092079682 4.339222789 6.134182056 H 8.714546254 0.743225125 7.394357897 C 4.871403791 4.373281780 7.978194354 O 3.344813086 1.421556680 5.755178976 O 5.815905443 1.449764039 4.266512590 C 3.989350023 4.723405699 4.000486387 H 3.648618178 3.869022701 3.421097489 C 6.062616590 4.622987005 2.571806361 H 6.731064230 0.549240130 2.119699826 H 6.684824895 3.808925286 2.977899666 H 5.415953445 4.192670410 1.797513737 C 3.111465159 0.413544280 4.979255421 C 1.772055508 4.554543944 5.182970014 H 1.867913324 3.778925221 5.959996844 H 1.035196625 0.475460804 5.526393321 H 1.412730053 4.071458468 4.266217480 C 5.255872526 0.441401813 3.682381023 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.14093, renormalised to 178.00000 total cpu time spent up to now is 2823.6 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.1 total cpu time spent up to now is 2868.1 secs total energy = -693.88681535 Ry Harris-Foulkes estimate = -693.38021564 Ry estimated scf accuracy < 0.00142909 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.03E-07, avg # of iterations = 4.8 total cpu time spent up to now is 2911.3 secs total energy = -693.88759980 Ry Harris-Foulkes estimate = -693.89012877 Ry estimated scf accuracy < 0.00794015 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.03E-07, avg # of iterations = 4.0 total cpu time spent up to now is 2940.7 secs total energy = -693.88832177 Ry Harris-Foulkes estimate = -693.88841657 Ry estimated scf accuracy < 0.00048643 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.73E-07, avg # of iterations = 1.9 total cpu time spent up to now is 2958.8 secs total energy = -693.88822540 Ry Harris-Foulkes estimate = -693.88833982 Ry estimated scf accuracy < 0.00026669 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 3.6 total cpu time spent up to now is 2985.5 secs total energy = -693.88828554 Ry Harris-Foulkes estimate = -693.88828609 Ry estimated scf accuracy < 0.00000265 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.49E-09, avg # of iterations = 4.6 total cpu time spent up to now is 3022.7 secs total energy = -693.88828676 Ry Harris-Foulkes estimate = -693.88828727 Ry estimated scf accuracy < 0.00000231 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.30E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3041.4 secs total energy = -693.88828647 Ry Harris-Foulkes estimate = -693.88828686 Ry estimated scf accuracy < 0.00000089 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.98E-10, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 8.5036 magn: 0.6253 constr: 0.0000 atom: 2 charge: 3.3879 magn: 0.0629 constr: 0.0000 atom: 3 charge: 3.3886 magn: 0.0633 constr: 0.0000 atom: 4 charge: 0.6194 magn: 0.0014 constr: 0.0000 atom: 5 charge: 0.4256 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6157 magn: 0.0022 constr: 0.0000 atom: 7 charge: 0.4254 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.4115 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4259 magn: 0.0003 constr: 0.0000 atom: 10 charge: 0.5913 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6149 magn: 0.0022 constr: 0.0000 atom: 12 charge: 0.4118 magn: -0.0002 constr: 0.0000 atom: 13 charge: 0.4277 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.4266 magn: 0.0003 constr: 0.0000 atom: 15 charge: 0.5897 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.3879 magn: 0.0629 constr: 0.0000 atom: 17 charge: 3.3886 magn: 0.0633 constr: 0.0000 atom: 18 charge: 0.6194 magn: 0.0014 constr: 0.0000 atom: 19 charge: 0.4256 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6157 magn: 0.0022 constr: 0.0000 atom: 21 charge: 0.4254 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.4115 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4259 magn: 0.0003 constr: 0.0000 atom: 24 charge: 0.5913 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6149 magn: 0.0022 constr: 0.0000 atom: 26 charge: 0.4118 magn: -0.0002 constr: 0.0000 atom: 27 charge: 0.4277 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.4266 magn: 0.0003 constr: 0.0000 atom: 29 charge: 0.5897 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5032 magn: 0.6253 constr: 0.0000 atom: 31 charge: 3.3877 magn: 0.0629 constr: 0.0000 atom: 32 charge: 3.3883 magn: 0.0633 constr: 0.0000 atom: 33 charge: 0.6190 magn: 0.0014 constr: 0.0000 atom: 34 charge: 0.4257 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6170 magn: 0.0022 constr: 0.0000 atom: 36 charge: 0.4257 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.4113 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4258 magn: 0.0003 constr: 0.0000 atom: 39 charge: 0.5902 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6146 magn: 0.0022 constr: 0.0000 atom: 41 charge: 0.4117 magn: -0.0002 constr: 0.0000 atom: 42 charge: 0.4270 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.4262 magn: 0.0003 constr: 0.0000 atom: 44 charge: 0.5911 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.3877 magn: 0.0629 constr: 0.0000 atom: 46 charge: 3.3883 magn: 0.0633 constr: 0.0000 atom: 47 charge: 0.6190 magn: 0.0014 constr: 0.0000 atom: 48 charge: 0.4257 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6170 magn: 0.0022 constr: 0.0000 atom: 50 charge: 0.4257 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.4113 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4258 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.5902 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6146 magn: 0.0022 constr: 0.0000 atom: 55 charge: 0.4117 magn: -0.0002 constr: 0.0000 atom: 56 charge: 0.4270 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.4262 magn: 0.0003 constr: 0.0000 atom: 58 charge: 0.5911 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 3068.9 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1626 0.3570 0.1537 ( 53262 PWs) bands (ev): -19.9612 -19.9588 -19.7990 -19.7984 -19.5755 -19.5738 -19.4793 -19.4786 -13.4813 -13.4630 -13.3954 -13.3612 -12.5078 -12.4283 -12.4087 -12.3730 -11.3841 -11.2697 -11.2394 -11.2282 -8.5379 -8.4619 -8.3626 -8.3303 -7.6630 -7.6216 -6.6659 -6.6279 -6.3208 -6.3093 -6.2814 -6.2728 -5.8473 -5.8083 -5.7082 -5.6862 -5.2369 -5.1648 -4.8052 -4.7197 -4.6654 -4.6423 -4.4291 -4.3666 -4.3099 -4.2172 -4.1188 -4.0944 -4.0634 -4.0130 -3.9007 -3.8541 -3.7704 -3.6645 -3.5489 -3.4223 -3.4155 -3.3786 -3.3463 -3.1844 -3.1122 -3.0568 -2.9378 -2.9071 -2.8623 -2.8465 -2.5397 -2.5254 -2.4464 -2.4392 -2.3211 -2.2741 -1.4207 -1.4157 -1.3409 -1.3351 -1.2107 -1.2022 -1.1722 -1.1598 -0.8383 -0.8147 -0.4788 -0.3683 -0.0586 -0.0546 0.4674 0.4753 0.8407 0.8520 k = 0.1658 0.3570-0.4388 ( 53271 PWs) bands (ev): -19.9601 -19.9599 -19.7992 -19.7982 -19.5753 -19.5740 -19.4791 -19.4789 -13.4869 -13.4577 -13.3887 -13.3679 -12.4781 -12.4590 -12.4127 -12.3704 -11.3497 -11.2890 -11.2553 -11.2260 -8.5045 -8.4539 -8.3960 -8.3423 -7.6454 -7.6336 -6.6672 -6.6295 -6.3189 -6.3134 -6.2786 -6.2730 -5.8425 -5.8014 -5.7146 -5.6953 -5.2444 -5.1526 -4.7783 -4.7298 -4.6961 -4.6336 -4.4156 -4.3625 -4.2793 -4.2001 -4.1607 -4.1338 -4.0452 -4.0161 -3.8809 -3.8409 -3.7589 -3.7278 -3.5388 -3.4542 -3.4170 -3.3844 -3.2516 -3.2313 -3.1121 -3.0351 -2.9386 -2.9227 -2.8570 -2.8513 -2.5390 -2.5249 -2.4493 -2.4435 -2.3076 -2.2777 -1.4209 -1.4171 -1.3404 -1.3364 -1.2176 -1.2019 -1.1721 -1.1572 -0.8310 -0.8232 -0.4549 -0.3876 -0.0610 -0.0503 0.4646 0.4769 0.8374 0.8522 k = 0.1642 0.3570-0.1426 ( 53240 PWs) bands (ev): -19.9612 -19.9588 -19.7994 -19.7980 -19.5748 -19.5744 -19.4794 -19.4786 -13.4911 -13.4332 -13.4227 -13.3542 -12.4978 -12.4315 -12.4010 -12.3900 -11.3546 -11.2823 -11.2509 -11.2321 -8.5100 -8.4516 -8.3704 -8.3645 -7.6654 -7.6147 -6.6844 -6.6085 -6.3192 -6.3115 -6.2835 -6.2703 -5.8314 -5.8104 -5.7255 -5.6859 -5.2728 -5.0969 -4.8257 -4.7901 -4.6274 -4.5820 -4.4403 -4.3866 -4.3427 -4.1820 -4.1436 -4.1010 -4.0331 -4.0160 -3.9108 -3.8198 -3.7877 -3.6852 -3.5384 -3.4430 -3.4098 -3.3909 -3.3210 -3.1773 -3.1065 -3.0665 -2.9384 -2.9057 -2.8665 -2.8440 -2.5363 -2.5307 -2.4446 -2.4432 -2.3117 -2.2806 -1.4222 -1.4142 -1.3429 -1.3331 -1.2049 -1.2020 -1.1743 -1.1638 -0.8374 -0.8190 -0.4429 -0.3990 -0.0645 -0.0503 0.4643 0.4816 0.8393 0.8499 k = 0.1626-1.0711 0.1537 ( 53194 PWs) bands (ev): -19.8974 -19.8972 -19.8460 -19.8459 -19.5223 -19.5222 -19.5208 -19.5208 -13.5224 -13.5221 -13.4013 -13.4010 -12.4917 -12.4914 -12.4142 -12.4140 -11.2865 -11.2864 -11.2282 -11.2281 -8.4489 -8.4488 -8.3375 -8.3374 -7.5275 -7.5272 -6.5747 -6.5746 -6.2957 -6.2953 -6.2082 -6.2080 -5.8909 -5.8908 -5.7602 -5.7601 -5.3519 -5.3519 -4.9201 -4.9198 -4.8504 -4.8501 -4.6351 -4.6351 -4.3095 -4.3094 -4.1618 -4.1616 -4.0876 -4.0875 -3.9666 -3.9665 -3.7036 -3.7035 -3.5049 -3.5048 -3.4365 -3.4364 -3.2703 -3.2702 -2.9562 -2.9560 -2.9026 -2.9023 -2.7273 -2.7272 -2.4154 -2.4151 -2.3561 -2.3555 -2.2173 -2.2170 -1.4922 -1.4920 -1.3187 -1.3183 -1.1890 -1.1887 -1.0982 -1.0979 -0.7084 -0.7079 -0.3825 -0.3820 0.3192 0.3196 0.4691 0.4695 0.8657 0.8664 k = 0.1658-1.0711-0.4388 ( 53170 PWs) bands (ev): -19.8974 -19.8972 -19.8460 -19.8459 -19.5221 -19.5221 -19.5210 -19.5209 -13.5226 -13.5223 -13.4012 -13.4009 -12.4870 -12.4867 -12.4192 -12.4189 -11.2808 -11.2807 -11.2336 -11.2335 -8.4442 -8.4441 -8.3421 -8.3420 -7.5310 -7.5308 -6.5645 -6.5644 -6.2965 -6.2962 -6.2073 -6.2071 -5.8749 -5.8749 -5.7847 -5.7846 -5.3423 -5.3423 -4.9222 -4.9220 -4.8874 -4.8871 -4.6272 -4.6271 -4.2843 -4.2841 -4.1805 -4.1804 -4.0649 -4.0647 -3.9173 -3.9172 -3.7613 -3.7612 -3.5100 -3.5098 -3.4431 -3.4429 -3.2491 -3.2489 -2.9561 -2.9560 -2.9182 -2.9181 -2.7249 -2.7247 -2.4167 -2.4164 -2.3165 -2.3158 -2.2491 -2.2489 -1.4933 -1.4931 -1.3184 -1.3180 -1.1892 -1.1889 -1.0963 -1.0960 -0.7081 -0.7077 -0.3844 -0.3839 0.3210 0.3214 0.4629 0.4633 0.8694 0.8701 k = 0.1642-1.0711-0.1426 ( 53228 PWs) bands (ev): -19.8974 -19.8972 -19.8460 -19.8459 -19.5221 -19.5221 -19.5210 -19.5209 -13.5222 -13.5219 -13.4016 -13.4013 -12.4879 -12.4876 -12.4182 -12.4179 -11.2817 -11.2816 -11.2327 -11.2326 -8.4464 -8.4463 -8.3403 -8.3402 -7.5276 -7.5273 -6.5724 -6.5723 -6.2958 -6.2955 -6.2079 -6.2077 -5.8788 -5.8788 -5.7763 -5.7762 -5.3607 -5.3607 -4.9092 -4.9090 -4.8462 -4.8460 -4.6280 -4.6280 -4.3384 -4.3384 -4.1464 -4.1463 -4.0851 -4.0850 -3.9354 -3.9353 -3.7545 -3.7544 -3.5043 -3.5042 -3.4047 -3.4045 -3.2822 -3.2820 -2.9480 -2.9477 -2.9182 -2.9178 -2.7277 -2.7275 -2.4142 -2.4139 -2.3284 -2.3279 -2.2406 -2.2402 -1.4901 -1.4899 -1.3182 -1.3178 -1.1905 -1.1902 -1.0984 -1.0981 -0.7082 -0.7077 -0.3823 -0.3818 0.3167 0.3171 0.4706 0.4710 0.8666 0.8673 k =-0.4909 0.3570 0.1315 ( 53219 PWs) bands (ev): -19.9601 -19.9599 -19.7992 -19.7982 -19.5753 -19.5740 -19.4790 -19.4789 -13.4867 -13.4573 -13.3893 -13.3683 -12.4879 -12.4649 -12.4007 -12.3639 -11.3142 -11.2949 -11.2667 -11.2497 -8.5303 -8.4543 -8.3640 -8.3376 -7.6460 -7.6341 -6.6679 -6.6296 -6.3175 -6.3133 -6.2808 -6.2757 -5.8348 -5.7925 -5.7178 -5.7108 -5.2444 -5.1496 -4.7755 -4.7331 -4.6940 -4.6173 -4.4512 -4.4029 -4.3017 -4.2196 -4.1207 -4.0705 -4.0350 -4.0232 -3.9025 -3.8651 -3.7995 -3.6861 -3.4562 -3.4287 -3.4137 -3.3815 -3.2821 -3.2682 -3.1133 -3.0605 -2.9397 -2.9258 -2.8523 -2.8435 -2.5375 -2.5333 -2.4445 -2.4418 -2.3013 -2.2698 -1.4203 -1.4171 -1.3409 -1.3371 -1.2058 -1.2037 -1.1674 -1.1642 -0.8300 -0.8235 -0.4651 -0.3986 -0.0618 -0.0509 0.4637 0.4779 0.8422 0.8557 k =-0.4877 0.3570-0.4610 ( 53244 PWs) bands (ev): -19.9601 -19.9598 -19.7997 -19.7978 -19.5760 -19.5733 -19.4791 -19.4788 -13.4980 -13.4244 -13.4179 -13.3610 -12.4981 -12.4515 -12.4200 -12.3457 -11.3362 -11.3191 -11.2411 -11.2306 -8.5686 -8.4331 -8.3487 -8.3329 -7.6509 -7.6287 -6.6900 -6.6142 -6.3198 -6.3114 -6.2827 -6.2724 -5.8572 -5.7758 -5.7149 -5.7059 -5.2799 -5.0790 -4.7998 -4.7957 -4.6466 -4.6070 -4.4470 -4.4442 -4.3044 -4.1677 -4.1016 -4.0736 -4.0563 -4.0396 -3.8852 -3.8629 -3.8498 -3.6262 -3.4660 -3.4382 -3.3993 -3.3908 -3.2994 -3.2673 -3.1278 -3.0288 -2.9518 -2.9354 -2.8476 -2.8386 -2.5366 -2.5244 -2.4518 -2.4439 -2.3147 -2.2535 -1.4226 -1.4162 -1.3429 -1.3354 -1.2141 -1.2138 -1.1603 -1.1561 -0.8314 -0.8180 -0.5007 -0.3667 -0.0661 -0.0463 0.4593 0.4821 0.8367 0.8608 k =-0.4909-1.0711 0.1315 ( 53184 PWs) bands (ev): -19.8974 -19.8972 -19.8460 -19.8458 -19.5221 -19.5220 -19.5210 -19.5209 -13.5245 -13.5242 -13.3992 -13.3989 -12.4771 -12.4768 -12.4297 -12.4294 -11.2665 -11.2665 -11.2474 -11.2473 -8.4176 -8.4175 -8.3708 -8.3707 -7.5317 -7.5314 -6.5674 -6.5673 -6.2924 -6.2921 -6.2069 -6.2067 -5.8890 -5.8889 -5.7606 -5.7606 -5.3542 -5.3541 -4.9071 -4.9068 -4.8411 -4.8408 -4.6743 -4.6742 -4.2608 -4.2608 -4.2137 -4.2136 -4.0914 -4.0913 -3.9109 -3.9108 -3.7629 -3.7629 -3.5167 -3.5165 -3.4374 -3.4372 -3.2567 -3.2566 -2.9185 -2.9183 -2.8844 -2.8841 -2.7529 -2.7528 -2.4170 -2.4167 -2.3311 -2.3304 -2.2551 -2.2549 -1.4892 -1.4890 -1.3177 -1.3173 -1.1910 -1.1907 -1.1000 -1.0997 -0.7074 -0.7069 -0.3728 -0.3723 0.3191 0.3195 0.4710 0.4714 0.8612 0.8619 k =-0.4877-1.0711-0.4610 ( 53192 PWs) bands (ev): -19.8974 -19.8972 -19.8460 -19.8458 -19.5223 -19.5222 -19.5208 -19.5208 -13.5251 -13.5248 -13.3985 -13.3982 -12.4813 -12.4810 -12.4253 -12.4251 -11.2742 -11.2742 -11.2400 -11.2400 -8.4188 -8.4187 -8.3689 -8.3688 -7.5356 -7.5353 -6.5582 -6.5581 -6.2932 -6.2929 -6.2062 -6.2061 -5.8959 -5.8959 -5.7531 -5.7531 -5.3611 -5.3611 -4.9070 -4.9070 -4.8687 -4.8686 -4.6390 -4.6390 -4.2859 -4.2857 -4.2105 -4.2105 -4.0657 -4.0656 -3.9446 -3.9445 -3.7195 -3.7195 -3.5148 -3.5147 -3.4699 -3.4698 -3.2432 -3.2431 -2.9415 -2.9413 -2.8669 -2.8665 -2.7419 -2.7418 -2.4184 -2.4181 -2.3569 -2.3562 -2.2347 -2.2345 -1.4910 -1.4908 -1.3183 -1.3179 -1.1936 -1.1933 -1.0955 -1.0952 -0.7082 -0.7078 -0.3731 -0.3726 0.3184 0.3188 0.4684 0.4688 0.8626 0.8633 k =-0.1626 0.3570-0.1537 ( 53262 PWs) bands (ev): -19.9612 -19.9588 -19.7990 -19.7984 -19.5755 -19.5738 -19.4793 -19.4786 -13.4812 -13.4631 -13.3954 -13.3612 -12.5078 -12.4282 -12.4088 -12.3730 -11.3841 -11.2698 -11.2394 -11.2282 -8.5379 -8.4619 -8.3626 -8.3303 -7.6630 -7.6216 -6.6659 -6.6279 -6.3208 -6.3094 -6.2814 -6.2728 -5.8472 -5.8083 -5.7082 -5.6861 -5.2369 -5.1648 -4.8053 -4.7195 -4.6654 -4.6423 -4.4291 -4.3666 -4.3099 -4.2172 -4.1188 -4.0945 -4.0633 -4.0131 -3.9007 -3.8541 -3.7703 -3.6645 -3.5489 -3.4223 -3.4155 -3.3786 -3.3463 -3.1844 -3.1123 -3.0567 -2.9380 -2.9069 -2.8623 -2.8466 -2.5396 -2.5255 -2.4465 -2.4391 -2.3209 -2.2744 -1.4207 -1.4158 -1.3410 -1.3350 -1.2109 -1.2020 -1.1723 -1.1598 -0.8383 -0.8147 -0.4789 -0.3682 -0.0586 -0.0546 0.4676 0.4751 0.8414 0.8513 k =-0.1658 0.3570 0.4388 ( 53271 PWs) bands (ev): -19.9601 -19.9599 -19.7992 -19.7982 -19.5753 -19.5740 -19.4790 -19.4789 -13.4869 -13.4578 -13.3887 -13.3679 -12.4782 -12.4590 -12.4127 -12.3704 -11.3497 -11.2891 -11.2552 -11.2260 -8.5045 -8.4539 -8.3959 -8.3424 -7.6456 -7.6333 -6.6671 -6.6296 -6.3188 -6.3135 -6.2787 -6.2730 -5.8426 -5.8014 -5.7146 -5.6953 -5.2443 -5.1526 -4.7783 -4.7298 -4.6961 -4.6336 -4.4156 -4.3625 -4.2792 -4.2001 -4.1607 -4.1336 -4.0453 -4.0162 -3.8809 -3.8408 -3.7589 -3.7278 -3.5387 -3.4543 -3.4170 -3.3844 -3.2516 -3.2313 -3.1122 -3.0351 -2.9387 -2.9226 -2.8570 -2.8513 -2.5389 -2.5249 -2.4491 -2.4437 -2.3074 -2.2780 -1.4209 -1.4171 -1.3404 -1.3364 -1.2177 -1.2016 -1.1723 -1.1571 -0.8307 -0.8235 -0.4550 -0.3876 -0.0610 -0.0503 0.4647 0.4768 0.8378 0.8519 k =-0.1642 0.3570 0.1426 ( 53240 PWs) bands (ev): -19.9612 -19.9588 -19.7994 -19.7980 -19.5748 -19.5744 -19.4794 -19.4786 -13.4911 -13.4332 -13.4227 -13.3542 -12.4978 -12.4314 -12.4010 -12.3900 -11.3546 -11.2823 -11.2509 -11.2321 -8.5101 -8.4515 -8.3704 -8.3645 -7.6655 -7.6147 -6.6843 -6.6085 -6.3192 -6.3115 -6.2836 -6.2703 -5.8315 -5.8104 -5.7254 -5.6859 -5.2727 -5.0970 -4.8258 -4.7900 -4.6271 -4.5823 -4.4403 -4.3865 -4.3427 -4.1820 -4.1435 -4.1010 -4.0331 -4.0161 -3.9109 -3.8198 -3.7875 -3.6852 -3.5383 -3.4431 -3.4096 -3.3911 -3.3208 -3.1773 -3.1067 -3.0663 -2.9386 -2.9053 -2.8664 -2.8440 -2.5363 -2.5307 -2.4447 -2.4431 -2.3112 -2.2811 -1.4222 -1.4142 -1.3429 -1.3331 -1.2050 -1.2019 -1.1743 -1.1638 -0.8372 -0.8192 -0.4431 -0.3989 -0.0645 -0.0503 0.4642 0.4817 0.8396 0.8497 k = 0.4909 0.3570-0.1315 ( 53219 PWs) bands (ev): -19.9601 -19.9599 -19.7992 -19.7982 -19.5753 -19.5740 -19.4790 -19.4789 -13.4866 -13.4573 -13.3893 -13.3683 -12.4880 -12.4649 -12.4007 -12.3639 -11.3142 -11.2949 -11.2667 -11.2497 -8.5303 -8.4542 -8.3641 -8.3375 -7.6459 -7.6342 -6.6679 -6.6295 -6.3175 -6.3133 -6.2808 -6.2757 -5.8347 -5.7926 -5.7179 -5.7108 -5.2444 -5.1496 -4.7753 -4.7332 -4.6942 -4.6170 -4.4512 -4.4030 -4.3017 -4.2196 -4.1207 -4.0706 -4.0351 -4.0229 -3.9024 -3.8651 -3.7995 -3.6861 -3.4562 -3.4288 -3.4135 -3.3815 -3.2820 -3.2682 -3.1134 -3.0605 -2.9395 -2.9261 -2.8521 -2.8436 -2.5375 -2.5333 -2.4447 -2.4416 -2.3012 -2.2699 -1.4203 -1.4171 -1.3409 -1.3370 -1.2056 -1.2039 -1.1673 -1.1643 -0.8301 -0.8234 -0.4652 -0.3985 -0.0619 -0.0508 0.4640 0.4776 0.8425 0.8554 ------ SPIN DOWN ---------- k = 0.1626 0.3570 0.1537 ( 53262 PWs) bands (ev): -19.8476 -19.8450 -19.6864 -19.6859 -19.4568 -19.4549 -19.3549 -19.3541 -13.4529 -13.4350 -13.3673 -13.3331 -12.4773 -12.3981 -12.3761 -12.3412 -11.3686 -11.2536 -11.2232 -11.2113 -8.5154 -8.4368 -8.3282 -8.2977 -7.5562 -7.5137 -6.5909 -6.5518 -6.2147 -6.2045 -5.9024 -5.8884 -5.8020 -5.7631 -5.6691 -5.6504 -5.2204 -5.1476 -4.7807 -4.7038 -4.6453 -4.6308 -4.3965 -4.3397 -4.2681 -4.1871 -4.0460 -4.0212 -4.0080 -3.9627 -3.8751 -3.8278 -3.7458 -3.6467 -3.4232 -3.3753 -3.3290 -3.3206 -3.2654 -3.1340 -3.0502 -2.9843 -2.8942 -2.8599 -2.7418 -2.7018 -2.4878 -2.4655 -2.1766 -2.1734 -1.0591 -1.0410 -1.0093 -0.9956 -0.9484 -0.9345 -0.8920 -0.8909 -0.7028 -0.6996 -0.5749 -0.5580 -0.2679 -0.1620 0.0767 0.0794 0.6107 0.6159 2.5027 2.5097 k = 0.1658 0.3570-0.4388 ( 53271 PWs) bands (ev): -19.8464 -19.8462 -19.6867 -19.6856 -19.4566 -19.4551 -19.3546 -19.3544 -13.4587 -13.4294 -13.3605 -13.3398 -12.4483 -12.4272 -12.3813 -12.3385 -11.3339 -11.2726 -11.2391 -11.2095 -8.4840 -8.4314 -8.3588 -8.3075 -7.5382 -7.5261 -6.5924 -6.5533 -6.2116 -6.2091 -5.8978 -5.8898 -5.7937 -5.7571 -5.6777 -5.6607 -5.2276 -5.1348 -4.7562 -4.7139 -4.6775 -4.6202 -4.3853 -4.3463 -4.2399 -4.1642 -4.0799 -4.0634 -3.9827 -3.9560 -3.8601 -3.8187 -3.7445 -3.7111 -3.4144 -3.3729 -3.3377 -3.3099 -3.2084 -3.1659 -3.0620 -2.9876 -2.8876 -2.8549 -2.7289 -2.7176 -2.4820 -2.4666 -2.1755 -2.1749 -1.0538 -1.0466 -1.0055 -1.0009 -0.9447 -0.9408 -0.8955 -0.8881 -0.7022 -0.6977 -0.5713 -0.5647 -0.2459 -0.1805 0.0733 0.0824 0.6076 0.6180 2.4997 2.5114 k = 0.1642 0.3570-0.1426 ( 53240 PWs) bands (ev): -19.8476 -19.8451 -19.6869 -19.6854 -19.4561 -19.4556 -19.3549 -19.3541 -13.4628 -13.4054 -13.3943 -13.3261 -12.4672 -12.4004 -12.3708 -12.3569 -11.3388 -11.2660 -11.2347 -11.2156 -8.4872 -8.4310 -8.3353 -8.3280 -7.5589 -7.5066 -6.6102 -6.5316 -6.2136 -6.2053 -5.9092 -5.8867 -5.7785 -5.7619 -5.6904 -5.6528 -5.2567 -5.0792 -4.8005 -4.7724 -4.6121 -4.5663 -4.4235 -4.3628 -4.2912 -4.1423 -4.0798 -4.0172 -3.9798 -3.9592 -3.8873 -3.7994 -3.7650 -3.6723 -3.3926 -3.3680 -3.3603 -3.3272 -3.2323 -3.1471 -3.0424 -3.0021 -2.8939 -2.8547 -2.7365 -2.7077 -2.4816 -2.4690 -2.1778 -2.1738 -1.0573 -1.0395 -1.0075 -0.9986 -0.9499 -0.9321 -0.8963 -0.8888 -0.7046 -0.6975 -0.5751 -0.5607 -0.2335 -0.1930 0.0717 0.0830 0.6061 0.6211 2.5017 2.5094 k = 0.1626-1.0711 0.1537 ( 53194 PWs) bands (ev): -19.7820 -19.7818 -19.7345 -19.7343 -19.4025 -19.4024 -19.3970 -19.3970 -13.4950 -13.4947 -13.3738 -13.3735 -12.4635 -12.4633 -12.3804 -12.3802 -11.2707 -11.2706 -11.2117 -11.2116 -8.4286 -8.4285 -8.3020 -8.3019 -7.4145 -7.4142 -6.4956 -6.4956 -6.1253 -6.1252 -5.8814 -5.8813 -5.8498 -5.8497 -5.7253 -5.7253 -5.3355 -5.3355 -4.9005 -4.9002 -4.8277 -4.8273 -4.6082 -4.6081 -4.2595 -4.2595 -4.0830 -4.0828 -4.0407 -4.0406 -3.9500 -3.9499 -3.6898 -3.6897 -3.4589 -3.4588 -3.3323 -3.3323 -3.1956 -3.1955 -2.9260 -2.9257 -2.8343 -2.8340 -2.6210 -2.6209 -2.2183 -2.2181 -2.1313 -2.1310 -1.0667 -1.0665 -1.0154 -1.0147 -0.9141 -0.9138 -0.8852 -0.8842 -0.6765 -0.6762 -0.3227 -0.3223 -0.1768 -0.1762 0.3519 0.3523 0.6427 0.6432 2.5127 2.5138 k = 0.1658-1.0711-0.4388 ( 53170 PWs) bands (ev): -19.7820 -19.7818 -19.7345 -19.7343 -19.4024 -19.4023 -19.3971 -19.3970 -13.4952 -13.4949 -13.3737 -13.3733 -12.4590 -12.4587 -12.3853 -12.3850 -11.2649 -11.2648 -11.2172 -11.2171 -8.4243 -8.4242 -8.3062 -8.3061 -7.4182 -7.4180 -6.4849 -6.4848 -6.1242 -6.1240 -5.8836 -5.8835 -5.8310 -5.8309 -5.7519 -5.7518 -5.3295 -5.3295 -4.9025 -4.9022 -4.8564 -4.8560 -4.6000 -4.6000 -4.2535 -4.2534 -4.0853 -4.0852 -4.0199 -4.0198 -3.9002 -3.9001 -3.7501 -3.7500 -3.4635 -3.4634 -3.3025 -3.3024 -3.2136 -3.2135 -2.9213 -2.9210 -2.8544 -2.8540 -2.6073 -2.6071 -2.2179 -2.2177 -2.1325 -2.1322 -1.0809 -1.0804 -1.0017 -1.0010 -0.9134 -0.9131 -0.8851 -0.8841 -0.6763 -0.6761 -0.3221 -0.3218 -0.1787 -0.1782 0.3537 0.3541 0.6396 0.6401 2.5140 2.5151 k = 0.1642-1.0711-0.1426 ( 53228 PWs) bands (ev): -19.7820 -19.7818 -19.7345 -19.7343 -19.4024 -19.4023 -19.3971 -19.3970 -13.4948 -13.4945 -13.3741 -13.3738 -12.4599 -12.4597 -12.3843 -12.3840 -11.2658 -11.2657 -11.2163 -11.2162 -8.4266 -8.4265 -8.3044 -8.3042 -7.4146 -7.4144 -6.4931 -6.4931 -6.1251 -6.1249 -5.8813 -5.8811 -5.8354 -5.8353 -5.7439 -5.7438 -5.3452 -5.3452 -4.8875 -4.8874 -4.8284 -4.8281 -4.5979 -4.5978 -4.2824 -4.2823 -4.0807 -4.0806 -4.0290 -4.0288 -3.9195 -3.9194 -3.7420 -3.7419 -3.4590 -3.4589 -3.2796 -3.2796 -3.2281 -3.2280 -2.9251 -2.9248 -2.8398 -2.8394 -2.6178 -2.6176 -2.2168 -2.2165 -2.1319 -2.1316 -1.0712 -1.0708 -1.0089 -1.0082 -0.9168 -0.9165 -0.8850 -0.8840 -0.6765 -0.6763 -0.3227 -0.3224 -0.1760 -0.1754 0.3510 0.3513 0.6431 0.6436 2.5136 2.5147 k =-0.4909 0.3570 0.1315 ( 53219 PWs) bands (ev): -19.8464 -19.8462 -19.6867 -19.6857 -19.4566 -19.4552 -19.3546 -19.3544 -13.4585 -13.4291 -13.3610 -13.3402 -12.4580 -12.4337 -12.3688 -12.3317 -11.2978 -11.2792 -11.2501 -11.2336 -8.5079 -8.4332 -8.3269 -8.3030 -7.5391 -7.5268 -6.5929 -6.5531 -6.2108 -6.2094 -5.9018 -5.8934 -5.7887 -5.7461 -5.6821 -5.6749 -5.2273 -5.1310 -4.7543 -4.7161 -4.6713 -4.6027 -4.4128 -4.3834 -4.2609 -4.1751 -4.0529 -4.0000 -3.9789 -3.9673 -3.8815 -3.8390 -3.7805 -3.6702 -3.3804 -3.3519 -3.3080 -3.2731 -3.2290 -3.2040 -3.0592 -3.0105 -2.8947 -2.8789 -2.7225 -2.7138 -2.4800 -2.4693 -2.1741 -2.1728 -1.0448 -1.0435 -1.0061 -1.0027 -0.9409 -0.9364 -0.8957 -0.8892 -0.7024 -0.6978 -0.5692 -0.5643 -0.2552 -0.1916 0.0737 0.0828 0.6084 0.6193 2.4997 2.5120 k =-0.4877 0.3570-0.4610 ( 53244 PWs) bands (ev): -19.8464 -19.8462 -19.6872 -19.6852 -19.4573 -19.4545 -19.3546 -19.3543 -13.4700 -13.3964 -13.3893 -13.3329 -12.4688 -12.4189 -12.3890 -12.3133 -11.3200 -11.3037 -11.2244 -11.2142 -8.5462 -8.4104 -8.3129 -8.2988 -7.5441 -7.5211 -6.6158 -6.5371 -6.2120 -6.2093 -5.8988 -5.8935 -5.8087 -5.7301 -5.6786 -5.6721 -5.2639 -5.0598 -4.7808 -4.7754 -4.6214 -4.5937 -4.4188 -4.4167 -4.2669 -4.1255 -4.0227 -4.0083 -3.9970 -3.9831 -3.8613 -3.8436 -3.8332 -3.6074 -3.3905 -3.3624 -3.3157 -3.2980 -3.2194 -3.1900 -3.0764 -2.9831 -2.9020 -2.8785 -2.7257 -2.7099 -2.4851 -2.4632 -2.1740 -2.1718 -1.0487 -1.0448 -1.0069 -1.0008 -0.9452 -0.9367 -0.8977 -0.8833 -0.7038 -0.6948 -0.5710 -0.5620 -0.2870 -0.1600 0.0689 0.0859 0.6036 0.6240 2.4947 2.5177 k =-0.4909-1.0711 0.1315 ( 53184 PWs) bands (ev): -19.7820 -19.7818 -19.7345 -19.7343 -19.4024 -19.4023 -19.3971 -19.3970 -13.4971 -13.4968 -13.3717 -13.3713 -12.4489 -12.4486 -12.3960 -12.3958 -11.2505 -11.2505 -11.2311 -11.2310 -8.3977 -8.3976 -8.3350 -8.3349 -7.4187 -7.4184 -6.4888 -6.4887 -6.1238 -6.1236 -5.8739 -5.8738 -5.8446 -5.8445 -5.7283 -5.7282 -5.3409 -5.3409 -4.8906 -4.8903 -4.8212 -4.8209 -4.6468 -4.6467 -4.2124 -4.2123 -4.1418 -4.1418 -4.0344 -4.0343 -3.8878 -3.8876 -3.7501 -3.7500 -3.4695 -3.4694 -3.3141 -3.3140 -3.2215 -3.2214 -2.8859 -2.8857 -2.8053 -2.8049 -2.6471 -2.6470 -2.2208 -2.2205 -2.1307 -2.1305 -1.0636 -1.0633 -1.0249 -1.0243 -0.9172 -0.9170 -0.8857 -0.8847 -0.6769 -0.6766 -0.3218 -0.3214 -0.1683 -0.1677 0.3522 0.3525 0.6432 0.6437 2.5130 2.5141 k =-0.4877-1.0711-0.4610 ( 53192 PWs) bands (ev): -19.7820 -19.7818 -19.7345 -19.7343 -19.4025 -19.4024 -19.3971 -19.3970 -13.4977 -13.4974 -13.3709 -13.3706 -12.4527 -12.4525 -12.3920 -12.3918 -11.2583 -11.2583 -11.2236 -11.2236 -8.3978 -8.3977 -8.3342 -8.3341 -7.4227 -7.4224 -6.4788 -6.4787 -6.1233 -6.1231 -5.8785 -5.8785 -5.8509 -5.8506 -5.7185 -5.7185 -5.3481 -5.3481 -4.8918 -4.8917 -4.8486 -4.8486 -4.6059 -4.6059 -4.2500 -4.2498 -4.1205 -4.1205 -4.0188 -4.0188 -3.9257 -3.9255 -3.7053 -3.7053 -3.4518 -3.4517 -3.3657 -3.3657 -3.2010 -3.2009 -2.8989 -2.8987 -2.7989 -2.7986 -2.6416 -2.6414 -2.2250 -2.2247 -2.1286 -2.1283 -1.0623 -1.0622 -1.0291 -1.0285 -0.9126 -0.9123 -0.8868 -0.8858 -0.6772 -0.6770 -0.3222 -0.3219 -0.1680 -0.1675 0.3529 0.3533 0.6408 0.6412 2.5126 2.5137 k =-0.1626 0.3570-0.1537 ( 53262 PWs) bands (ev): -19.8476 -19.8450 -19.6864 -19.6859 -19.4568 -19.4549 -19.3549 -19.3541 -13.4528 -13.4351 -13.3672 -13.3331 -12.4773 -12.3979 -12.3763 -12.3412 -11.3686 -11.2536 -11.2232 -11.2113 -8.5155 -8.4367 -8.3281 -8.2978 -7.5562 -7.5137 -6.5909 -6.5518 -6.2147 -6.2045 -5.9024 -5.8883 -5.8021 -5.7632 -5.6691 -5.6504 -5.2204 -5.1476 -4.7808 -4.7036 -4.6454 -4.6308 -4.3965 -4.3397 -4.2682 -4.1871 -4.0461 -4.0213 -4.0079 -3.9629 -3.8751 -3.8278 -3.7457 -3.6467 -3.4232 -3.3754 -3.3289 -3.3206 -3.2653 -3.1340 -3.0504 -2.9842 -2.8944 -2.8597 -2.7418 -2.7018 -2.4878 -2.4655 -2.1767 -2.1733 -1.0587 -1.0412 -1.0092 -0.9958 -0.9484 -0.9346 -0.8928 -0.8902 -0.7027 -0.6996 -0.5749 -0.5580 -0.2680 -0.1620 0.0766 0.0794 0.6108 0.6158 2.5035 2.5089 k =-0.1658 0.3570 0.4388 ( 53271 PWs) bands (ev): -19.8464 -19.8462 -19.6867 -19.6856 -19.4566 -19.4551 -19.3546 -19.3544 -13.4587 -13.4294 -13.3605 -13.3398 -12.4483 -12.4271 -12.3813 -12.3385 -11.3339 -11.2727 -11.2391 -11.2095 -8.4840 -8.4314 -8.3587 -8.3076 -7.5384 -7.5259 -6.5923 -6.5533 -6.2117 -6.2090 -5.8977 -5.8899 -5.7937 -5.7571 -5.6777 -5.6607 -5.2276 -5.1348 -4.7562 -4.7139 -4.6775 -4.6202 -4.3852 -4.3463 -4.2399 -4.1642 -4.0799 -4.0632 -3.9829 -3.9562 -3.8602 -3.8185 -3.7445 -3.7111 -3.4143 -3.3730 -3.3377 -3.3100 -3.2084 -3.1658 -3.0622 -2.9875 -2.8879 -2.8545 -2.7289 -2.7177 -2.4820 -2.4667 -2.1755 -2.1749 -1.0532 -1.0471 -1.0054 -1.0011 -0.9449 -0.9407 -0.8953 -0.8883 -0.7022 -0.6978 -0.5712 -0.5649 -0.2460 -0.1804 0.0732 0.0825 0.6077 0.6179 2.4999 2.5112 k =-0.1642 0.3570 0.1426 ( 53240 PWs) bands (ev): -19.8476 -19.8451 -19.6869 -19.6854 -19.4561 -19.4556 -19.3549 -19.3541 -13.4627 -13.4054 -13.3943 -13.3261 -12.4672 -12.4003 -12.3708 -12.3569 -11.3388 -11.2659 -11.2348 -11.2156 -8.4873 -8.4309 -8.3353 -8.3281 -7.5590 -7.5066 -6.6102 -6.5316 -6.2136 -6.2053 -5.9091 -5.8868 -5.7785 -5.7619 -5.6904 -5.6528 -5.2566 -5.0792 -4.8007 -4.7722 -4.6119 -4.5666 -4.4235 -4.3628 -4.2912 -4.1424 -4.0798 -4.0171 -3.9797 -3.9593 -3.8874 -3.7994 -3.7648 -3.6724 -3.3926 -3.3678 -3.3605 -3.3271 -3.2322 -3.1471 -3.0426 -3.0020 -2.8942 -2.8543 -2.7365 -2.7078 -2.4815 -2.4691 -2.1777 -2.1739 -1.0568 -1.0400 -1.0075 -0.9987 -0.9500 -0.9320 -0.8966 -0.8886 -0.7046 -0.6975 -0.5750 -0.5607 -0.2336 -0.1929 0.0717 0.0830 0.6061 0.6211 2.5018 2.5093 k = 0.4909 0.3570-0.1315 ( 53219 PWs) bands (ev): -19.8464 -19.8462 -19.6867 -19.6857 -19.4566 -19.4552 -19.3546 -19.3544 -13.4585 -13.4291 -13.3610 -13.3402 -12.4581 -12.4336 -12.3689 -12.3317 -11.2978 -11.2792 -11.2501 -11.2336 -8.5080 -8.4331 -8.3270 -8.3029 -7.5390 -7.5269 -6.5930 -6.5530 -6.2108 -6.2093 -5.9019 -5.8933 -5.7887 -5.7461 -5.6821 -5.6749 -5.2273 -5.1310 -4.7540 -4.7163 -4.6716 -4.6024 -4.4127 -4.3835 -4.2610 -4.1751 -4.0530 -4.0000 -3.9790 -3.9671 -3.8814 -3.8391 -3.7805 -3.6702 -3.3804 -3.3519 -3.3080 -3.2729 -3.2290 -3.2041 -3.0593 -3.0105 -2.8945 -2.8791 -2.7225 -2.7138 -2.4801 -2.4692 -2.1742 -2.1727 -1.0449 -1.0434 -1.0062 -1.0026 -0.9410 -0.9364 -0.8960 -0.8889 -0.7023 -0.6979 -0.5694 -0.5641 -0.2552 -0.1916 0.0736 0.0829 0.6085 0.6191 2.5000 2.5117 highest occupied, lowest unoccupied level (ev): 0.8701 2.4947 ! total energy = -693.88828666 Ry Harris-Foulkes estimate = -693.88828670 Ry estimated scf accuracy < 0.00000005 Ry The total energy is the sum of the following terms: one-electron contribution = -723.21667567 Ry hartree contribution = 434.24261562 Ry xc contribution = -174.42254801 Ry ewald contribution = -230.49167859 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00067721 -0.00056848 0.00069714 atom 3 type 3 force = -0.00026000 -0.00090380 0.00114878 atom 4 type 2 force = 0.00116292 -0.00167395 0.00164031 atom 5 type 4 force = -0.00143563 0.00003138 -0.00189498 atom 6 type 2 force = 0.00025698 -0.00042530 -0.00119042 atom 7 type 4 force = 0.00071963 0.00045355 0.00023270 atom 8 type 4 force = -0.00334233 -0.00245803 0.00122284 atom 9 type 4 force = -0.00038400 0.00067693 0.00193873 atom 10 type 2 force = -0.00325521 0.00170825 -0.00069902 atom 11 type 2 force = -0.00112651 -0.00012189 -0.00021023 atom 12 type 4 force = 0.00267283 -0.00240971 -0.00234964 atom 13 type 4 force = 0.00103391 -0.00006489 0.00087897 atom 14 type 4 force = 0.00190914 0.00056519 0.00035843 atom 15 type 2 force = 0.00059029 0.00147226 -0.00325768 atom 16 type 3 force = -0.00067721 0.00056848 -0.00069714 atom 17 type 3 force = 0.00026000 0.00090380 -0.00114878 atom 18 type 2 force = -0.00116292 0.00167395 -0.00164031 atom 19 type 4 force = 0.00143563 -0.00003138 0.00189498 atom 20 type 2 force = -0.00025698 0.00042530 0.00119042 atom 21 type 4 force = -0.00071963 -0.00045355 -0.00023270 atom 22 type 4 force = 0.00334233 0.00245803 -0.00122284 atom 23 type 4 force = 0.00038400 -0.00067693 -0.00193873 atom 24 type 2 force = 0.00325521 -0.00170825 0.00069902 atom 25 type 2 force = 0.00112651 0.00012189 0.00021023 atom 26 type 4 force = -0.00267283 0.00240971 0.00234964 atom 27 type 4 force = -0.00103391 0.00006489 -0.00087897 atom 28 type 4 force = -0.00190914 -0.00056519 -0.00035843 atom 29 type 2 force = -0.00059029 -0.00147226 0.00325768 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = -0.00062276 -0.00070710 -0.00057640 atom 32 type 3 force = 0.00017916 -0.00082975 -0.00121617 atom 33 type 2 force = -0.00120079 -0.00162782 -0.00169233 atom 34 type 4 force = 0.00142749 0.00005495 0.00188420 atom 35 type 2 force = -0.00024576 -0.00044353 0.00114982 atom 36 type 4 force = -0.00072216 0.00043358 -0.00022575 atom 37 type 4 force = 0.00334619 -0.00247047 -0.00122006 atom 38 type 4 force = 0.00039716 0.00066161 -0.00194087 atom 39 type 2 force = 0.00327676 0.00170506 0.00071044 atom 40 type 2 force = 0.00113636 -0.00011988 0.00015260 atom 41 type 4 force = -0.00267939 -0.00239886 0.00230442 atom 42 type 4 force = -0.00103642 -0.00006082 -0.00091531 atom 43 type 4 force = -0.00189493 0.00056920 -0.00041342 atom 44 type 2 force = -0.00057726 0.00152997 0.00322309 atom 45 type 3 force = 0.00062276 0.00070710 0.00057640 atom 46 type 3 force = -0.00017916 0.00082975 0.00121617 atom 47 type 2 force = 0.00120079 0.00162782 0.00169233 atom 48 type 4 force = -0.00142749 -0.00005495 -0.00188420 atom 49 type 2 force = 0.00024576 0.00044353 -0.00114982 atom 50 type 4 force = 0.00072216 -0.00043358 0.00022575 atom 51 type 4 force = -0.00334619 0.00247047 0.00122006 atom 52 type 4 force = -0.00039716 -0.00066161 0.00194087 atom 53 type 2 force = -0.00327676 -0.00170506 -0.00071044 atom 54 type 2 force = -0.00113636 0.00011988 -0.00015260 atom 55 type 4 force = 0.00267939 0.00239886 -0.00230442 atom 56 type 4 force = 0.00103642 0.00006082 0.00091531 atom 57 type 4 force = 0.00189493 -0.00056920 0.00041342 atom 58 type 2 force = 0.00057726 -0.00152997 -0.00322309 Total force = 0.019421 Total SCF correction = 0.000542 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 1.93 0.00000500 0.00000000 0.00001600 0.74 0.00 2.35 0.00000000 0.00001208 0.00000012 0.00 1.78 0.02 0.00001600 0.00000012 0.00002233 2.35 0.02 3.28 number of scf cycles = 7 number of bfgs steps = 6 enthalpy old = -693.8875759873 Ry enthalpy new = -693.8882866592 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0197124187 bohr new conv_thr = 0.0000000335 Ry new unit-cell volume = 3973.36875 a.u.^3 ( 588.79249 Ang^3 ) density = 1.47646 g/cm^3 CELL_PARAMETERS (angstrom) 10.521059007 -0.000051125 0.068598968 -0.000022859 4.816691630 0.000048971 -0.380834817 0.000120809 11.616121322 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.420336954 0.988543128 11.607864120 O 0.368961669 0.959472229 10.050131389 C 9.064473291 2.499758370 9.852546903 H 8.721745184 3.351555616 9.270680940 C 0.614481484 2.599318913 8.352938370 H 1.284928597 1.858425073 7.902992152 H 1.233690767 3.412097572 8.764393209 H -0.033850274 3.032067579 7.581331962 C 8.185786141 1.995572378 10.829626858 C 6.846222185 2.668284169 11.031678578 H 7.329231472 3.441884860 0.192824509 H 6.111711600 1.931402021 11.378244812 H 6.490025507 3.153291237 10.114477283 C -0.191702550 1.967213270 9.463919825 O 1.719864376 3.828218187 0.076905141 O 9.771239662 3.857289085 1.634637882 C 1.075728039 2.317002945 1.832222369 H 1.418456146 1.465205699 2.414088321 C 9.525719846 2.217442402 3.331830891 H 8.855272733 2.958336242 3.781777120 H 8.906510563 1.404663742 2.920376052 H 10.174051614 1.784693735 4.103437309 C 1.954415189 2.821188937 0.855142403 C 3.293979145 2.148477145 0.653090683 H 2.810969859 1.374876454 11.491944762 H 4.028489730 2.885359294 0.306524459 H 3.650175823 1.663470078 1.570291978 C 10.331903880 2.849548044 2.220849447 Cu 5.070100670 2.408380657 5.842384631 O 6.790148051 3.396366830 5.920173013 O 4.320166208 3.368025400 7.407804659 C 6.145783238 0.091601024 7.674294606 H 6.488515282 0.943221575 8.256412706 C 4.074827881 0.190869295 9.105557791 H 3.404306766 4.266720080 9.555565645 H 3.455614871 1.003661368 8.694141684 H 4.723152224 0.623678982 9.877162657 C 7.024651005 4.403903977 6.697642509 C 8.364129161 0.259902611 6.495072944 H 8.261893973 1.033707541 5.717953039 H 9.098621458 4.339640293 6.148763559 H 8.720283631 0.744857708 7.412365047 C 4.880967634 4.375533133 7.994417507 O 3.350053290 1.420394484 5.764596248 O 5.820035123 1.448735914 4.276964613 C 3.994418092 4.725160291 4.010474655 H 3.651686048 3.873539740 3.428356555 C 6.065373459 4.625892020 2.579211480 H 6.735894564 0.550041235 2.129203616 H 6.684586459 3.813099946 2.990627577 H 5.417049107 4.193082333 1.807606614 C 3.115550326 0.412857338 4.987126763 C 1.776072169 4.556858703 5.189696317 H 1.878307357 3.783053774 5.966816222 H 1.041579872 0.477121022 5.536005713 H 1.419917699 4.071903606 4.272404224 C 5.259233706 0.441228182 3.690351765 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.27373, renormalised to 178.00000 total cpu time spent up to now is 3089.2 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.1 total cpu time spent up to now is 3137.8 secs total energy = -693.88315451 Ry Harris-Foulkes estimate = -692.90226282 Ry estimated scf accuracy < 0.00541736 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.04E-06, avg # of iterations = 4.6 total cpu time spent up to now is 3180.8 secs total energy = -693.88636043 Ry Harris-Foulkes estimate = -693.89617156 Ry estimated scf accuracy < 0.03086950 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.04E-06, avg # of iterations = 4.0 total cpu time spent up to now is 3210.9 secs total energy = -693.88916386 Ry Harris-Foulkes estimate = -693.88949083 Ry estimated scf accuracy < 0.00198466 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 1.1 total cpu time spent up to now is 3228.0 secs total energy = -693.88873992 Ry Harris-Foulkes estimate = -693.88921725 Ry estimated scf accuracy < 0.00122417 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.88E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3252.4 secs total energy = -693.88893707 Ry Harris-Foulkes estimate = -693.88894379 Ry estimated scf accuracy < 0.00001306 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.34E-09, avg # of iterations = 4.2 total cpu time spent up to now is 3294.6 secs total energy = -693.88894955 Ry Harris-Foulkes estimate = -693.88895204 Ry estimated scf accuracy < 0.00001082 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.08E-09, avg # of iterations = 2.2 total cpu time spent up to now is 3313.6 secs total energy = -693.88894882 Ry Harris-Foulkes estimate = -693.88895003 Ry estimated scf accuracy < 0.00000343 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.93E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3337.9 secs total energy = -693.88894943 Ry Harris-Foulkes estimate = -693.88894946 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.43E-11, avg # of iterations = 4.2 total cpu time spent up to now is 3372.4 secs total energy = -693.88894945 Ry Harris-Foulkes estimate = -693.88894947 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 10 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.78E-11, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 8.5054 magn: 0.6251 constr: 0.0000 atom: 2 charge: 3.3891 magn: 0.0629 constr: 0.0000 atom: 3 charge: 3.3902 magn: 0.0633 constr: 0.0000 atom: 4 charge: 0.6207 magn: 0.0014 constr: 0.0000 atom: 5 charge: 0.4255 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6168 magn: 0.0022 constr: 0.0000 atom: 7 charge: 0.4262 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.4110 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4262 magn: 0.0003 constr: 0.0000 atom: 10 charge: 0.5924 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6160 magn: 0.0022 constr: 0.0000 atom: 12 charge: 0.4113 magn: -0.0002 constr: 0.0000 atom: 13 charge: 0.4284 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.4269 magn: 0.0003 constr: 0.0000 atom: 15 charge: 0.5907 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.3891 magn: 0.0629 constr: 0.0000 atom: 17 charge: 3.3902 magn: 0.0633 constr: 0.0000 atom: 18 charge: 0.6207 magn: 0.0014 constr: 0.0000 atom: 19 charge: 0.4255 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6168 magn: 0.0022 constr: 0.0000 atom: 21 charge: 0.4262 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.4110 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4262 magn: 0.0003 constr: 0.0000 atom: 24 charge: 0.5924 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6160 magn: 0.0022 constr: 0.0000 atom: 26 charge: 0.4113 magn: -0.0002 constr: 0.0000 atom: 27 charge: 0.4284 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.4269 magn: 0.0003 constr: 0.0000 atom: 29 charge: 0.5907 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5050 magn: 0.6252 constr: 0.0000 atom: 31 charge: 3.3889 magn: 0.0629 constr: 0.0000 atom: 32 charge: 3.3899 magn: 0.0633 constr: 0.0000 atom: 33 charge: 0.6203 magn: 0.0014 constr: 0.0000 atom: 34 charge: 0.4256 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6181 magn: 0.0022 constr: 0.0000 atom: 36 charge: 0.4265 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.4108 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4261 magn: 0.0003 constr: 0.0000 atom: 39 charge: 0.5913 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6157 magn: 0.0022 constr: 0.0000 atom: 41 charge: 0.4112 magn: -0.0002 constr: 0.0000 atom: 42 charge: 0.4277 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.4265 magn: 0.0003 constr: 0.0000 atom: 44 charge: 0.5921 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.3889 magn: 0.0629 constr: 0.0000 atom: 46 charge: 3.3899 magn: 0.0633 constr: 0.0000 atom: 47 charge: 0.6203 magn: 0.0014 constr: 0.0000 atom: 48 charge: 0.4256 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6181 magn: 0.0022 constr: 0.0000 atom: 50 charge: 0.4265 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.4108 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4261 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.5913 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6157 magn: 0.0022 constr: 0.0000 atom: 55 charge: 0.4112 magn: -0.0002 constr: 0.0000 atom: 56 charge: 0.4277 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.4265 magn: 0.0003 constr: 0.0000 atom: 58 charge: 0.5921 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 3398.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1624 0.3569 0.1533 ( 53262 PWs) bands (ev): -19.9569 -19.9544 -19.7967 -19.7962 -19.5699 -19.5681 -19.4752 -19.4744 -13.4982 -13.4801 -13.4132 -13.3793 -12.5246 -12.4457 -12.4263 -12.3911 -11.3971 -11.2839 -11.2538 -11.2426 -8.5455 -8.4700 -8.3723 -8.3399 -7.6607 -7.6195 -6.6736 -6.6358 -6.3269 -6.3153 -6.2871 -6.2785 -5.8500 -5.8110 -5.7119 -5.6904 -5.2465 -5.1746 -4.8159 -4.7356 -4.6755 -4.6582 -4.4396 -4.3736 -4.3202 -4.2259 -4.1279 -4.1014 -4.0652 -4.0156 -3.9210 -3.8725 -3.7914 -3.6865 -3.5653 -3.4347 -3.4300 -3.3873 -3.3631 -3.2032 -3.1202 -3.0660 -2.9432 -2.9133 -2.8622 -2.8467 -2.5410 -2.5279 -2.4531 -2.4464 -2.3313 -2.2842 -1.4292 -1.4243 -1.3474 -1.3418 -1.2180 -1.2102 -1.1778 -1.1654 -0.8441 -0.8202 -0.4836 -0.3726 -0.0679 -0.0641 0.4546 0.4624 0.8257 0.8371 k = 0.1662 0.3569-0.4385 ( 53271 PWs) bands (ev): -19.9557 -19.9556 -19.7969 -19.7960 -19.5697 -19.5683 -19.4750 -19.4746 -13.5038 -13.4748 -13.4066 -13.3859 -12.4951 -12.4763 -12.4302 -12.3884 -11.3631 -11.3028 -11.2695 -11.2405 -8.5120 -8.4618 -8.4057 -8.3519 -7.6434 -7.6313 -6.6750 -6.6373 -6.3248 -6.3194 -6.2843 -6.2789 -5.8450 -5.8041 -5.7188 -5.6995 -5.2543 -5.1622 -4.7883 -4.7446 -4.7072 -4.6497 -4.4257 -4.3762 -4.2831 -4.2082 -4.1679 -4.1409 -4.0511 -4.0182 -3.8990 -3.8621 -3.7783 -3.7502 -3.5557 -3.4700 -3.4265 -3.3928 -3.2690 -3.2506 -3.1201 -3.0453 -2.9441 -2.9279 -2.8570 -2.8515 -2.5404 -2.5271 -2.4561 -2.4507 -2.3176 -2.2881 -1.4294 -1.4257 -1.3469 -1.3430 -1.2247 -1.2098 -1.1774 -1.1633 -0.8368 -0.8288 -0.4594 -0.3921 -0.0703 -0.0599 0.4518 0.4640 0.8226 0.8372 k = 0.1643 0.3569-0.1426 ( 53240 PWs) bands (ev): -19.9568 -19.9545 -19.7972 -19.7957 -19.5693 -19.5687 -19.4752 -19.4743 -13.5079 -13.4507 -13.4401 -13.3724 -12.5147 -12.4489 -12.4187 -12.4078 -11.3679 -11.2963 -11.2652 -11.2465 -8.5179 -8.4593 -8.3800 -8.3743 -7.6633 -7.6126 -6.6921 -6.6163 -6.3254 -6.3174 -6.2892 -6.2761 -5.8342 -5.8130 -5.7293 -5.6902 -5.2825 -5.1063 -4.8361 -4.8061 -4.6412 -4.5936 -4.4555 -4.3965 -4.3457 -4.1902 -4.1496 -4.1098 -4.0353 -4.0204 -3.9311 -3.8396 -3.8083 -3.7068 -3.5547 -3.4594 -3.4188 -3.4001 -3.3388 -3.1968 -3.1135 -3.0757 -2.9440 -2.9122 -2.8663 -2.8440 -2.5379 -2.5326 -2.4514 -2.4503 -2.3219 -2.2907 -1.4307 -1.4228 -1.3494 -1.3398 -1.2128 -1.2097 -1.1798 -1.1692 -0.8431 -0.8247 -0.4476 -0.4033 -0.0737 -0.0600 0.4516 0.4686 0.8244 0.8350 k = 0.1624-1.0707 0.1533 ( 53194 PWs) bands (ev): -19.8934 -19.8933 -19.8433 -19.8431 -19.5173 -19.5171 -19.5161 -19.5159 -13.5390 -13.5387 -13.4192 -13.4189 -12.5086 -12.5083 -12.4319 -12.4317 -11.3003 -11.3001 -11.2428 -11.2426 -8.4567 -8.4566 -8.3475 -8.3475 -7.5263 -7.5262 -6.5825 -6.5825 -6.3026 -6.3024 -6.2138 -6.2134 -5.8934 -5.8933 -5.7638 -5.7637 -5.3603 -5.3602 -4.9317 -4.9315 -4.8606 -4.8602 -4.6434 -4.6433 -4.3182 -4.3182 -4.1702 -4.1701 -4.0907 -4.0905 -3.9861 -3.9860 -3.7258 -3.7257 -3.5124 -3.5122 -3.4532 -3.4531 -3.2906 -3.2906 -2.9631 -2.9630 -2.9088 -2.9085 -2.7309 -2.7308 -2.4220 -2.4217 -2.3626 -2.3620 -2.2232 -2.2229 -1.5011 -1.5008 -1.3249 -1.3244 -1.1969 -1.1964 -1.1046 -1.1042 -0.7142 -0.7136 -0.3862 -0.3856 0.3074 0.3078 0.4591 0.4596 0.8506 0.8514 k = 0.1662-1.0706-0.4385 ( 53170 PWs) bands (ev): -19.8934 -19.8933 -19.8433 -19.8431 -19.5171 -19.5169 -19.5163 -19.5161 -13.5392 -13.5389 -13.4191 -13.4188 -12.5040 -12.5036 -12.4369 -12.4366 -11.2947 -11.2945 -11.2481 -11.2479 -8.4522 -8.4521 -8.3520 -8.3520 -7.5298 -7.5297 -6.5724 -6.5724 -6.3035 -6.3032 -6.2129 -6.2125 -5.8771 -5.8771 -5.7885 -5.7884 -5.3504 -5.3503 -4.9344 -4.9342 -4.8973 -4.8969 -4.6349 -4.6348 -4.2941 -4.2938 -4.1871 -4.1870 -4.0683 -4.0680 -3.9375 -3.9373 -3.7841 -3.7839 -3.5173 -3.5171 -3.4595 -3.4593 -3.2697 -3.2696 -2.9626 -2.9625 -2.9249 -2.9248 -2.7282 -2.7280 -2.4232 -2.4229 -2.3249 -2.3242 -2.2533 -2.2532 -1.5021 -1.5019 -1.3246 -1.3241 -1.1971 -1.1967 -1.1027 -1.1023 -0.7139 -0.7134 -0.3881 -0.3875 0.3092 0.3096 0.4529 0.4534 0.8543 0.8551 k = 0.1643-1.0706-0.1426 ( 53228 PWs) bands (ev): -19.8934 -19.8933 -19.8433 -19.8431 -19.5171 -19.5169 -19.5163 -19.5161 -13.5388 -13.5385 -13.4195 -13.4192 -12.5049 -12.5045 -12.4359 -12.4356 -11.2956 -11.2954 -11.2472 -11.2470 -8.4543 -8.4542 -8.3503 -8.3502 -7.5264 -7.5262 -6.5802 -6.5802 -6.3028 -6.3026 -6.2135 -6.2131 -5.8811 -5.8810 -5.7802 -5.7801 -5.3688 -5.3687 -4.9200 -4.9198 -4.8576 -4.8573 -4.6369 -4.6368 -4.3468 -4.3466 -4.1531 -4.1530 -4.0889 -4.0886 -3.9553 -3.9552 -3.7767 -3.7766 -3.5111 -3.5110 -3.4228 -3.4225 -3.3023 -3.3021 -2.9550 -2.9547 -2.9245 -2.9241 -2.7310 -2.7309 -2.4208 -2.4206 -2.3359 -2.3353 -2.2456 -2.2454 -1.4990 -1.4988 -1.3245 -1.3239 -1.1983 -1.1979 -1.1048 -1.1044 -0.7140 -0.7134 -0.3860 -0.3854 0.3049 0.3054 0.4605 0.4610 0.8515 0.8524 k =-0.4910 0.3569 0.1319 ( 53219 PWs) bands (ev): -19.9557 -19.9556 -19.7969 -19.7960 -19.5698 -19.5683 -19.4749 -19.4745 -13.5035 -13.4744 -13.4071 -13.3863 -12.5048 -12.4820 -12.4184 -12.3821 -11.3276 -11.3090 -11.2806 -11.2642 -8.5380 -8.4621 -8.3738 -8.3473 -7.6439 -7.6319 -6.6756 -6.6373 -6.3234 -6.3194 -6.2864 -6.2815 -5.8374 -5.7951 -5.7221 -5.7152 -5.2541 -5.1589 -4.7865 -4.7481 -4.7057 -4.6329 -4.4622 -4.4143 -4.3053 -4.2273 -4.1284 -4.0777 -4.0406 -4.0279 -3.9192 -3.8820 -3.8200 -3.7090 -3.4732 -3.4416 -3.4251 -3.3924 -3.3017 -3.2881 -3.1206 -3.0684 -2.9445 -2.9315 -2.8523 -2.8443 -2.5393 -2.5352 -2.4514 -2.4489 -2.3114 -2.2801 -1.4289 -1.4257 -1.3474 -1.3436 -1.2135 -1.2112 -1.1730 -1.1700 -0.8357 -0.8292 -0.4696 -0.4030 -0.0711 -0.0605 0.4509 0.4649 0.8274 0.8407 k =-0.4872 0.3569-0.4599 ( 53244 PWs) bands (ev): -19.9557 -19.9555 -19.7974 -19.7955 -19.5704 -19.5677 -19.4750 -19.4745 -13.5148 -13.4419 -13.4353 -13.3791 -12.5148 -12.4687 -12.4376 -12.3640 -11.3495 -11.3329 -11.2551 -11.2452 -8.5762 -8.4411 -8.3584 -8.3428 -7.6490 -7.6264 -6.6977 -6.6219 -6.3256 -6.3176 -6.2883 -6.2783 -5.8597 -5.7785 -5.7190 -5.7104 -5.2898 -5.0877 -4.8122 -4.8099 -4.6557 -4.6237 -4.4603 -4.4545 -4.3080 -4.1762 -4.1085 -4.0859 -4.0585 -4.0409 -3.9044 -3.8803 -3.8693 -3.6503 -3.4842 -3.4475 -3.4163 -3.3992 -3.3179 -3.2853 -3.1362 -3.0375 -2.9565 -2.9398 -2.8482 -2.8394 -2.5382 -2.5268 -2.4584 -2.4514 -2.3247 -2.2638 -1.4310 -1.4248 -1.3494 -1.3419 -1.2216 -1.2208 -1.1661 -1.1625 -0.8372 -0.8235 -0.5051 -0.3711 -0.0753 -0.0559 0.4467 0.4691 0.8221 0.8456 k =-0.4910-1.0707 0.1319 ( 53184 PWs) bands (ev): -19.8935 -19.8934 -19.8432 -19.8431 -19.5171 -19.5169 -19.5163 -19.5161 -13.5411 -13.5408 -13.4171 -13.4168 -12.4941 -12.4938 -12.4473 -12.4471 -11.2805 -11.2804 -11.2618 -11.2617 -8.4254 -8.4253 -8.3808 -8.3807 -7.5305 -7.5303 -6.5754 -6.5753 -6.2993 -6.2991 -6.2125 -6.2121 -5.8912 -5.8911 -5.7646 -5.7645 -5.3621 -5.3620 -4.9206 -4.9203 -4.8505 -4.8503 -4.6821 -4.6821 -4.2684 -4.2682 -4.2215 -4.2213 -4.0948 -4.0946 -3.9326 -3.9324 -3.7837 -3.7836 -3.5233 -3.5231 -3.4557 -3.4555 -3.2757 -3.2755 -2.9265 -2.9263 -2.8920 -2.8917 -2.7555 -2.7554 -2.4236 -2.4233 -2.3397 -2.3390 -2.2587 -2.2585 -1.4981 -1.4979 -1.3239 -1.3234 -1.1989 -1.1984 -1.1064 -1.1060 -0.7132 -0.7126 -0.3765 -0.3759 0.3073 0.3078 0.4610 0.4615 0.8460 0.8468 k =-0.4872-1.0706-0.4599 ( 53192 PWs) bands (ev): -19.8935 -19.8934 -19.8432 -19.8431 -19.5173 -19.5171 -19.5161 -19.5159 -13.5417 -13.5414 -13.4164 -13.4160 -12.4982 -12.4980 -12.4430 -12.4428 -11.2880 -11.2880 -11.2545 -11.2545 -8.4266 -8.4265 -8.3789 -8.3788 -7.5343 -7.5342 -6.5663 -6.5663 -6.3001 -6.2999 -6.2119 -6.2115 -5.8984 -5.8984 -5.7567 -5.7567 -5.3689 -5.3688 -4.9209 -4.9207 -4.8783 -4.8782 -4.6461 -4.6460 -4.2945 -4.2942 -4.2155 -4.2155 -4.0714 -4.0713 -3.9663 -3.9661 -3.7401 -3.7401 -3.5263 -3.5262 -3.4831 -3.4829 -3.2622 -3.2622 -2.9493 -2.9491 -2.8743 -2.8739 -2.7451 -2.7451 -2.4249 -2.4246 -2.3644 -2.3636 -2.2393 -2.2392 -1.4999 -1.4997 -1.3246 -1.3240 -1.2014 -1.2010 -1.1019 -1.1016 -0.7140 -0.7135 -0.3768 -0.3762 0.3066 0.3070 0.4584 0.4589 0.8474 0.8482 k =-0.1624 0.3569-0.1533 ( 53262 PWs) bands (ev): -19.9569 -19.9544 -19.7967 -19.7962 -19.5699 -19.5681 -19.4752 -19.4744 -13.4981 -13.4802 -13.4131 -13.3794 -12.5246 -12.4456 -12.4264 -12.3911 -11.3971 -11.2839 -11.2538 -11.2426 -8.5456 -8.4699 -8.3723 -8.3399 -7.6607 -7.6195 -6.6736 -6.6358 -6.3268 -6.3153 -6.2871 -6.2785 -5.8500 -5.8111 -5.7119 -5.6903 -5.2466 -5.1746 -4.8161 -4.7354 -4.6756 -4.6581 -4.4395 -4.3737 -4.3202 -4.2258 -4.1278 -4.1015 -4.0650 -4.0158 -3.9209 -3.8726 -3.7913 -3.6866 -3.5653 -3.4348 -3.4302 -3.3871 -3.3631 -3.2032 -3.1202 -3.0658 -2.9433 -2.9131 -2.8622 -2.8467 -2.5411 -2.5279 -2.4532 -2.4463 -2.3311 -2.2844 -1.4291 -1.4244 -1.3475 -1.3417 -1.2183 -1.2099 -1.1780 -1.1654 -0.8440 -0.8203 -0.4836 -0.3726 -0.0679 -0.0641 0.4548 0.4622 0.8265 0.8364 k =-0.1662 0.3569 0.4385 ( 53271 PWs) bands (ev): -19.9557 -19.9556 -19.7969 -19.7960 -19.5697 -19.5683 -19.4750 -19.4746 -13.5037 -13.4748 -13.4065 -13.3859 -12.4952 -12.4762 -12.4302 -12.3884 -11.3631 -11.3028 -11.2695 -11.2405 -8.5121 -8.4618 -8.4057 -8.3520 -7.6435 -7.6312 -6.6749 -6.6373 -6.3247 -6.3195 -6.2844 -6.2788 -5.8450 -5.8041 -5.7189 -5.6994 -5.2542 -5.1623 -4.7883 -4.7446 -4.7072 -4.6496 -4.4257 -4.3763 -4.2831 -4.2082 -4.1678 -4.1408 -4.0512 -4.0184 -3.8991 -3.8619 -3.7782 -3.7503 -3.5556 -3.4701 -3.4264 -3.3929 -3.2691 -3.2506 -3.1202 -3.0453 -2.9441 -2.9278 -2.8570 -2.8515 -2.5405 -2.5270 -2.4559 -2.4509 -2.3173 -2.2884 -1.4294 -1.4257 -1.3469 -1.3430 -1.2249 -1.2094 -1.1777 -1.1632 -0.8364 -0.8292 -0.4595 -0.3921 -0.0704 -0.0598 0.4520 0.4638 0.8230 0.8368 k =-0.1643 0.3569 0.1426 ( 53240 PWs) bands (ev): -19.9568 -19.9545 -19.7972 -19.7957 -19.5693 -19.5687 -19.4752 -19.4743 -13.5079 -13.4507 -13.4401 -13.3724 -12.5147 -12.4488 -12.4187 -12.4078 -11.3679 -11.2963 -11.2653 -11.2464 -8.5180 -8.4592 -8.3800 -8.3743 -7.6633 -7.6125 -6.6921 -6.6164 -6.3253 -6.3174 -6.2892 -6.2761 -5.8342 -5.8130 -5.7293 -5.6903 -5.2824 -5.1063 -4.8363 -4.8059 -4.6409 -4.5939 -4.4555 -4.3965 -4.3457 -4.1902 -4.1496 -4.1097 -4.0354 -4.0204 -3.9312 -3.8396 -3.8081 -3.7069 -3.5546 -3.4595 -3.4185 -3.4004 -3.3387 -3.1969 -3.1137 -3.0755 -2.9442 -2.9119 -2.8663 -2.8440 -2.5379 -2.5327 -2.4515 -2.4502 -2.3213 -2.2913 -1.4306 -1.4228 -1.3494 -1.3398 -1.2129 -1.2096 -1.1798 -1.1692 -0.8429 -0.8249 -0.4478 -0.4032 -0.0737 -0.0600 0.4515 0.4687 0.8247 0.8347 k = 0.4910 0.3569-0.1319 ( 53219 PWs) bands (ev): -19.9557 -19.9556 -19.7969 -19.7960 -19.5698 -19.5683 -19.4749 -19.4746 -13.5035 -13.4745 -13.4070 -13.3863 -12.5048 -12.4820 -12.4185 -12.3821 -11.3276 -11.3090 -11.2806 -11.2642 -8.5381 -8.4621 -8.3738 -8.3473 -7.6438 -7.6320 -6.6757 -6.6372 -6.3234 -6.3193 -6.2865 -6.2815 -5.8373 -5.7952 -5.7221 -5.7152 -5.2541 -5.1590 -4.7862 -4.7483 -4.7060 -4.6326 -4.4621 -4.4145 -4.3053 -4.2272 -4.1284 -4.0778 -4.0408 -4.0276 -3.9191 -3.8821 -3.8200 -3.7090 -3.4732 -3.4418 -3.4250 -3.3924 -3.3017 -3.2881 -3.1207 -3.0683 -2.9444 -2.9316 -2.8523 -2.8443 -2.5392 -2.5353 -2.4516 -2.4487 -2.3113 -2.2801 -1.4288 -1.4257 -1.3474 -1.3436 -1.2132 -1.2116 -1.1728 -1.1701 -0.8359 -0.8290 -0.4696 -0.4030 -0.0712 -0.0604 0.4512 0.4646 0.8277 0.8404 ------ SPIN DOWN ---------- k = 0.1624 0.3569 0.1533 ( 53262 PWs) bands (ev): -19.8433 -19.8407 -19.6842 -19.6836 -19.4512 -19.4493 -19.3508 -19.3499 -13.4697 -13.4520 -13.3850 -13.3511 -12.4941 -12.4155 -12.3938 -12.3592 -11.3816 -11.2677 -11.2376 -11.2257 -8.5233 -8.4450 -8.3383 -8.3077 -7.5542 -7.5120 -6.5989 -6.5600 -6.2193 -6.2091 -5.9122 -5.8982 -5.8051 -5.7660 -5.6726 -5.6544 -5.2302 -5.1576 -4.7919 -4.7199 -4.6559 -4.6468 -4.4084 -4.3489 -4.2765 -4.1955 -4.0541 -4.0297 -4.0094 -3.9653 -3.8935 -3.8445 -3.7670 -3.6697 -3.4394 -3.3849 -3.3390 -3.3360 -3.2841 -3.1537 -3.0588 -2.9941 -2.8999 -2.8665 -2.7418 -2.7026 -2.4888 -2.4674 -2.1839 -2.1803 -1.0624 -1.0443 -1.0146 -1.0013 -0.9561 -0.9422 -0.8971 -0.8964 -0.7110 -0.7076 -0.5821 -0.5651 -0.2721 -0.1658 0.0672 0.0698 0.5981 0.6033 2.4843 2.4914 k = 0.1662 0.3569-0.4385 ( 53271 PWs) bands (ev): -19.8421 -19.8419 -19.6844 -19.6834 -19.4510 -19.4495 -19.3505 -19.3501 -13.4755 -13.4464 -13.3783 -13.3578 -12.4652 -12.4445 -12.3988 -12.3564 -11.3473 -11.2864 -11.2533 -11.2240 -8.4917 -8.4395 -8.3690 -8.3176 -7.5366 -7.5242 -6.6005 -6.5614 -6.2161 -6.2137 -5.9075 -5.8999 -5.7964 -5.7599 -5.6817 -5.6647 -5.2377 -5.1447 -4.7667 -4.7294 -4.6885 -4.6365 -4.3962 -4.3606 -4.2437 -4.1729 -4.0857 -4.0689 -3.9895 -3.9584 -3.8774 -3.8386 -3.7643 -3.7338 -3.4308 -3.3814 -3.3474 -3.3275 -3.2272 -3.1852 -3.0698 -2.9978 -2.8936 -2.8615 -2.7289 -2.7182 -2.4832 -2.4685 -2.1825 -2.1821 -1.0571 -1.0502 -1.0107 -1.0064 -0.9523 -0.9487 -0.9008 -0.8933 -0.7103 -0.7060 -0.5785 -0.5718 -0.2498 -0.1844 0.0638 0.0728 0.5950 0.6054 2.4815 2.4929 k = 0.1643 0.3569-0.1426 ( 53240 PWs) bands (ev): -19.8432 -19.8408 -19.6847 -19.6831 -19.4505 -19.4499 -19.3508 -19.3498 -13.4795 -13.4228 -13.4117 -13.3442 -12.4841 -12.4178 -12.3884 -12.3747 -11.3520 -11.2800 -11.2491 -11.2299 -8.4952 -8.4388 -8.3454 -8.3383 -7.5571 -7.5048 -6.6183 -6.5398 -6.2183 -6.2098 -5.9186 -5.8966 -5.7817 -5.7649 -5.6939 -5.6569 -5.2666 -5.0888 -4.8119 -4.7881 -4.6267 -4.5776 -4.4393 -4.3736 -4.2941 -4.1516 -4.0845 -4.0237 -3.9831 -3.9644 -3.9067 -3.8182 -3.7851 -3.6943 -3.4100 -3.3780 -3.3712 -3.3408 -3.2510 -3.1668 -3.0502 -3.0124 -2.8996 -2.8614 -2.7367 -2.7082 -2.4827 -2.4709 -2.1849 -2.1808 -1.0606 -1.0427 -1.0129 -1.0044 -0.9574 -0.9400 -0.9013 -0.8944 -0.7128 -0.7056 -0.5822 -0.5678 -0.2376 -0.1967 0.0623 0.0734 0.5936 0.6084 2.4834 2.4911 k = 0.1624-1.0707 0.1533 ( 53194 PWs) bands (ev): -19.7781 -19.7780 -19.7317 -19.7316 -19.3974 -19.3970 -19.3926 -19.3922 -13.5115 -13.5112 -13.3916 -13.3913 -12.4805 -12.4802 -12.3982 -12.3980 -11.2845 -11.2844 -11.2263 -11.2261 -8.4366 -8.4365 -8.3124 -8.3123 -7.4136 -7.4135 -6.5038 -6.5038 -6.1311 -6.1307 -5.8913 -5.8912 -5.8524 -5.8522 -5.7286 -5.7285 -5.3440 -5.3439 -4.9127 -4.9125 -4.8377 -4.8373 -4.6171 -4.6170 -4.2684 -4.2683 -4.0908 -4.0907 -4.0437 -4.0435 -3.9685 -3.9684 -3.7126 -3.7124 -3.4657 -3.4656 -3.3508 -3.3507 -3.2162 -3.2161 -2.9333 -2.9330 -2.8408 -2.8405 -2.6245 -2.6244 -2.2209 -2.2208 -2.1380 -2.1378 -1.0749 -1.0747 -1.0190 -1.0182 -0.9202 -0.9198 -0.8893 -0.8882 -0.6847 -0.6843 -0.3301 -0.3297 -0.1799 -0.1792 0.3402 0.3406 0.6323 0.6328 2.4943 2.4955 k = 0.1662-1.0706-0.4385 ( 53170 PWs) bands (ev): -19.7781 -19.7780 -19.7317 -19.7316 -19.3974 -19.3969 -19.3926 -19.3922 -13.5117 -13.5114 -13.3915 -13.3912 -12.4760 -12.4757 -12.4030 -12.4028 -11.2788 -11.2786 -11.2317 -11.2316 -8.4324 -8.4323 -8.3166 -8.3165 -7.4174 -7.4173 -6.4933 -6.4932 -6.1299 -6.1295 -5.8932 -5.8931 -5.8335 -5.8334 -5.7555 -5.7553 -5.3378 -5.3377 -4.9156 -4.9154 -4.8657 -4.8653 -4.6086 -4.6084 -4.2634 -4.2632 -4.0902 -4.0901 -4.0236 -4.0234 -3.9201 -3.9199 -3.7730 -3.7728 -3.4703 -3.4701 -3.3213 -3.3213 -3.2339 -3.2337 -2.9285 -2.9282 -2.8607 -2.8604 -2.6112 -2.6111 -2.2205 -2.2203 -2.1392 -2.1389 -1.0882 -1.0877 -1.0062 -1.0055 -0.9196 -0.9192 -0.8891 -0.8879 -0.6845 -0.6842 -0.3296 -0.3291 -0.1818 -0.1812 0.3420 0.3424 0.6292 0.6298 2.4955 2.4968 k = 0.1643-1.0706-0.1426 ( 53228 PWs) bands (ev): -19.7781 -19.7780 -19.7317 -19.7316 -19.3974 -19.3969 -19.3926 -19.3922 -13.5113 -13.5110 -13.3919 -13.3916 -12.4769 -12.4766 -12.4021 -12.4018 -11.2797 -11.2796 -11.2308 -11.2306 -8.4346 -8.4345 -8.3148 -8.3147 -7.4138 -7.4137 -6.5014 -6.5013 -6.1308 -6.1305 -5.8911 -5.8910 -5.8377 -5.8376 -5.7475 -5.7473 -5.3534 -5.3534 -4.8990 -4.8989 -4.8395 -4.8392 -4.6072 -4.6072 -4.2910 -4.2909 -4.0856 -4.0855 -4.0328 -4.0326 -3.9395 -3.9394 -3.7645 -3.7644 -3.4656 -3.4654 -3.2991 -3.2990 -3.2485 -3.2484 -2.9321 -2.9318 -2.8464 -2.8460 -2.6213 -2.6212 -2.2192 -2.2191 -2.1387 -2.1384 -1.0789 -1.0785 -1.0130 -1.0123 -0.9229 -0.9226 -0.8890 -0.8879 -0.6847 -0.6844 -0.3301 -0.3297 -0.1791 -0.1785 0.3392 0.3396 0.6327 0.6332 2.4951 2.4964 k =-0.4910 0.3569 0.1319 ( 53219 PWs) bands (ev): -19.8421 -19.8419 -19.6844 -19.6834 -19.4510 -19.4495 -19.3505 -19.3501 -13.4753 -13.4462 -13.3787 -13.3581 -12.4748 -12.4508 -12.3866 -12.3499 -11.3113 -11.2933 -11.2640 -11.2481 -8.5158 -8.4411 -8.3371 -8.3132 -7.5373 -7.5249 -6.6010 -6.5611 -6.2152 -6.2139 -5.9115 -5.9034 -5.7914 -5.7489 -5.6863 -5.6791 -5.2371 -5.1405 -4.7661 -4.7314 -4.6832 -4.6182 -4.4243 -4.3955 -4.2649 -4.1833 -4.0597 -4.0057 -3.9842 -3.9738 -3.8968 -3.8544 -3.8012 -3.6935 -3.3890 -3.3611 -3.3272 -3.2919 -3.2486 -3.2244 -3.0667 -3.0185 -2.8999 -2.8846 -2.7229 -2.7145 -2.4814 -2.4710 -2.1810 -2.1800 -1.0482 -1.0468 -1.0117 -1.0083 -0.9483 -0.9442 -0.9010 -0.8944 -0.7106 -0.7061 -0.5764 -0.5714 -0.2590 -0.1955 0.0643 0.0731 0.5958 0.6066 2.4815 2.4935 k =-0.4872 0.3569-0.4599 ( 53244 PWs) bands (ev): -19.8421 -19.8419 -19.6849 -19.6829 -19.4517 -19.4488 -19.3505 -19.3501 -13.4867 -13.4138 -13.4067 -13.3509 -12.4855 -12.4362 -12.4066 -12.3317 -11.3333 -11.3176 -11.2384 -11.2288 -8.5540 -8.4184 -8.3230 -8.3092 -7.5425 -7.5190 -6.6239 -6.5450 -6.2165 -6.2138 -5.9086 -5.9032 -5.8116 -5.7333 -5.6824 -5.6763 -5.2740 -5.0689 -4.7975 -4.7860 -4.6311 -4.6105 -4.4352 -4.4248 -4.2709 -4.1348 -4.0299 -4.0117 -4.0051 -3.9856 -3.8783 -3.8611 -3.8522 -3.6325 -3.3988 -3.3765 -3.3289 -3.3159 -3.2390 -3.2106 -3.0842 -2.9916 -2.9071 -2.8841 -2.7261 -2.7107 -2.4863 -2.4653 -2.1809 -2.1792 -1.0524 -1.0482 -1.0120 -1.0064 -0.9526 -0.9448 -0.9028 -0.8885 -0.7119 -0.7032 -0.5782 -0.5691 -0.2908 -0.1639 0.0597 0.0762 0.5911 0.6112 2.4767 2.4991 k =-0.4910-1.0707 0.1319 ( 53184 PWs) bands (ev): -19.7782 -19.7780 -19.7317 -19.7316 -19.3974 -19.3969 -19.3927 -19.3922 -13.5136 -13.5133 -13.3895 -13.3892 -12.4659 -12.4656 -12.4137 -12.4135 -11.2645 -11.2644 -11.2455 -11.2454 -8.4057 -8.4056 -8.3454 -8.3453 -7.4179 -7.4178 -6.4972 -6.4971 -6.1296 -6.1292 -5.8835 -5.8834 -5.8470 -5.8470 -5.7319 -5.7319 -5.3489 -5.3488 -4.9045 -4.9042 -4.8308 -4.8305 -4.6553 -4.6552 -4.2208 -4.2206 -4.1471 -4.1470 -4.0376 -4.0374 -3.9098 -3.9096 -3.7714 -3.7713 -3.4755 -3.4753 -3.3335 -3.3334 -3.2406 -3.2405 -2.8948 -2.8945 -2.8132 -2.8128 -2.6494 -2.6494 -2.2231 -2.2230 -2.1375 -2.1373 -1.0717 -1.0714 -1.0286 -1.0279 -0.9234 -0.9230 -0.8897 -0.8886 -0.6850 -0.6847 -0.3292 -0.3288 -0.1714 -0.1707 0.3404 0.3409 0.6327 0.6333 2.4946 2.4958 k =-0.4872-1.0706-0.4599 ( 53192 PWs) bands (ev): -19.7782 -19.7780 -19.7317 -19.7316 -19.3974 -19.3970 -19.3926 -19.3922 -13.5142 -13.5139 -13.3888 -13.3885 -12.4697 -12.4694 -12.4097 -12.4095 -11.2722 -11.2722 -11.2381 -11.2380 -8.4057 -8.4057 -8.3447 -8.3446 -7.4218 -7.4217 -6.4873 -6.4873 -6.1291 -6.1287 -5.8876 -5.8874 -5.8542 -5.8540 -5.7218 -5.7218 -5.3560 -5.3559 -4.9059 -4.9058 -4.8585 -4.8584 -4.6136 -4.6135 -4.2587 -4.2585 -4.1241 -4.1241 -4.0245 -4.0244 -3.9471 -3.9469 -3.7266 -3.7265 -3.4595 -3.4593 -3.3833 -3.3832 -3.2203 -3.2203 -2.9075 -2.9073 -2.8069 -2.8066 -2.6442 -2.6442 -2.2274 -2.2273 -2.1352 -2.1350 -1.0708 -1.0708 -1.0325 -1.0317 -0.9187 -0.9183 -0.8909 -0.8897 -0.6853 -0.6850 -0.3297 -0.3292 -0.1711 -0.1704 0.3411 0.3416 0.6303 0.6309 2.4942 2.4954 k =-0.1624 0.3569-0.1533 ( 53262 PWs) bands (ev): -19.8433 -19.8407 -19.6842 -19.6836 -19.4512 -19.4493 -19.3507 -19.3499 -13.4696 -13.4522 -13.3849 -13.3511 -12.4941 -12.4153 -12.3939 -12.3592 -11.3816 -11.2678 -11.2376 -11.2257 -8.5233 -8.4449 -8.3383 -8.3078 -7.5542 -7.5119 -6.5989 -6.5599 -6.2194 -6.2090 -5.9122 -5.8982 -5.8051 -5.7661 -5.6726 -5.6544 -5.2302 -5.1576 -4.7921 -4.7197 -4.6560 -4.6467 -4.4083 -4.3490 -4.2765 -4.1954 -4.0540 -4.0299 -4.0093 -3.9655 -3.8934 -3.8446 -3.7668 -3.6697 -3.4393 -3.3851 -3.3387 -3.3362 -3.2841 -3.1537 -3.0590 -2.9940 -2.9001 -2.8663 -2.7418 -2.7025 -2.4888 -2.4674 -2.1840 -2.1802 -1.0620 -1.0445 -1.0145 -1.0014 -0.9560 -0.9423 -0.8981 -0.8954 -0.7109 -0.7077 -0.5821 -0.5650 -0.2721 -0.1658 0.0672 0.0698 0.5983 0.6031 2.4853 2.4904 k =-0.1662 0.3569 0.4385 ( 53271 PWs) bands (ev): -19.8421 -19.8419 -19.6844 -19.6834 -19.4510 -19.4495 -19.3505 -19.3501 -13.4755 -13.4465 -13.3783 -13.3578 -12.4653 -12.4444 -12.3989 -12.3565 -11.3473 -11.2865 -11.2533 -11.2241 -8.4917 -8.4395 -8.3689 -8.3177 -7.5367 -7.5241 -6.6004 -6.5614 -6.2163 -6.2135 -5.9075 -5.8999 -5.7964 -5.7599 -5.6818 -5.6646 -5.2377 -5.1447 -4.7667 -4.7294 -4.6885 -4.6365 -4.3961 -4.3607 -4.2437 -4.1729 -4.0857 -4.0686 -3.9897 -3.9586 -3.8774 -3.8384 -3.7642 -3.7339 -3.4308 -3.3815 -3.3473 -3.3276 -3.2272 -3.1851 -3.0699 -2.9977 -2.8938 -2.8613 -2.7290 -2.7182 -2.4833 -2.4685 -2.1825 -2.1821 -1.0564 -1.0507 -1.0106 -1.0066 -0.9525 -0.9485 -0.9006 -0.8935 -0.7103 -0.7060 -0.5784 -0.5720 -0.2499 -0.1843 0.0637 0.0729 0.5951 0.6053 2.4817 2.4927 k =-0.1643 0.3569 0.1426 ( 53240 PWs) bands (ev): -19.8432 -19.8408 -19.6847 -19.6831 -19.4505 -19.4499 -19.3508 -19.3498 -13.4795 -13.4228 -13.4117 -13.3442 -12.4841 -12.4177 -12.3884 -12.3747 -11.3520 -11.2800 -11.2491 -11.2299 -8.4953 -8.4387 -8.3454 -8.3383 -7.5571 -7.5047 -6.6183 -6.5398 -6.2183 -6.2098 -5.9186 -5.8966 -5.7817 -5.7649 -5.6939 -5.6570 -5.2665 -5.0888 -4.8122 -4.7879 -4.6264 -4.5779 -4.4393 -4.3736 -4.2941 -4.1516 -4.0845 -4.0235 -3.9830 -3.9645 -3.9069 -3.8182 -3.7848 -3.6944 -3.4100 -3.3779 -3.3713 -3.3409 -3.2509 -3.1668 -3.0504 -3.0122 -2.8998 -2.8612 -2.7367 -2.7082 -2.4828 -2.4709 -2.1848 -2.1809 -1.0600 -1.0432 -1.0130 -1.0044 -0.9575 -0.9399 -0.9016 -0.8941 -0.7128 -0.7056 -0.5822 -0.5679 -0.2377 -0.1966 0.0624 0.0733 0.5935 0.6084 2.4835 2.4909 k = 0.4910 0.3569-0.1319 ( 53219 PWs) bands (ev): -19.8421 -19.8419 -19.6844 -19.6834 -19.4510 -19.4495 -19.3505 -19.3501 -13.4753 -13.4462 -13.3787 -13.3581 -12.4749 -12.4507 -12.3867 -12.3499 -11.3113 -11.2933 -11.2640 -11.2481 -8.5159 -8.4411 -8.3372 -8.3131 -7.5372 -7.5250 -6.6010 -6.5611 -6.2153 -6.2138 -5.9115 -5.9034 -5.7913 -5.7490 -5.6862 -5.6791 -5.2371 -5.1406 -4.7658 -4.7316 -4.6836 -4.6179 -4.4242 -4.3956 -4.2650 -4.1832 -4.0598 -4.0058 -3.9843 -3.9737 -3.8966 -3.8545 -3.8012 -3.6935 -3.3892 -3.3610 -3.3273 -3.2918 -3.2486 -3.2245 -3.0667 -3.0184 -2.8998 -2.8848 -2.7229 -2.7145 -2.4814 -2.4710 -2.1812 -2.1798 -1.0483 -1.0466 -1.0118 -1.0082 -0.9483 -0.9442 -0.9013 -0.8941 -0.7105 -0.7062 -0.5766 -0.5712 -0.2590 -0.1955 0.0642 0.0733 0.5960 0.6064 2.4818 2.4932 highest occupied, lowest unoccupied level (ev): 0.8551 2.4767 ! total energy = -693.88894945 Ry Harris-Foulkes estimate = -693.88894946 Ry estimated scf accuracy < 8.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -723.57448270 Ry hartree contribution = 434.36349105 Ry xc contribution = -174.42117972 Ry ewald contribution = -230.25677807 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 10 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00059210 -0.00028675 0.00041906 atom 3 type 3 force = -0.00036349 -0.00057815 0.00067298 atom 4 type 2 force = 0.00018447 -0.00055025 0.00004534 atom 5 type 4 force = -0.00134886 0.00035990 -0.00193638 atom 6 type 2 force = -0.00030896 -0.00099862 -0.00012123 atom 7 type 4 force = 0.00016673 0.00108570 -0.00013099 atom 8 type 4 force = -0.00245761 -0.00165949 0.00078679 atom 9 type 4 force = 0.00025629 0.00029361 0.00152520 atom 10 type 2 force = -0.00232656 -0.00057370 0.00085062 atom 11 type 2 force = 0.00015059 -0.00078478 -0.00025387 atom 12 type 4 force = 0.00170606 -0.00153444 -0.00177827 atom 13 type 4 force = 0.00070964 0.00075117 0.00027414 atom 14 type 4 force = 0.00122664 0.00011190 0.00099228 atom 15 type 2 force = 0.00186091 -0.00063245 -0.00172477 atom 16 type 3 force = -0.00059210 0.00028675 -0.00041906 atom 17 type 3 force = 0.00036349 0.00057815 -0.00067298 atom 18 type 2 force = -0.00018447 0.00055025 -0.00004534 atom 19 type 4 force = 0.00134886 -0.00035990 0.00193638 atom 20 type 2 force = 0.00030896 0.00099862 0.00012123 atom 21 type 4 force = -0.00016673 -0.00108570 0.00013099 atom 22 type 4 force = 0.00245761 0.00165949 -0.00078679 atom 23 type 4 force = -0.00025629 -0.00029361 -0.00152520 atom 24 type 2 force = 0.00232656 0.00057370 -0.00085062 atom 25 type 2 force = -0.00015059 0.00078478 0.00025387 atom 26 type 4 force = -0.00170606 0.00153444 0.00177827 atom 27 type 4 force = -0.00070964 -0.00075117 -0.00027414 atom 28 type 4 force = -0.00122664 -0.00011190 -0.00099228 atom 29 type 2 force = -0.00186091 0.00063245 0.00172477 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = -0.00052549 -0.00038640 -0.00030722 atom 32 type 3 force = 0.00029220 -0.00047792 -0.00071516 atom 33 type 2 force = -0.00018520 -0.00050303 -0.00008259 atom 34 type 4 force = 0.00133749 0.00038669 0.00191315 atom 35 type 2 force = 0.00032997 -0.00101010 0.00008469 atom 36 type 4 force = -0.00015305 0.00107269 0.00012499 atom 37 type 4 force = 0.00244812 -0.00165462 -0.00079194 atom 38 type 4 force = -0.00025810 0.00026423 -0.00154992 atom 39 type 2 force = 0.00231935 -0.00061668 -0.00086518 atom 40 type 2 force = -0.00013967 -0.00078242 0.00022262 atom 41 type 4 force = -0.00171710 -0.00153068 0.00173414 atom 42 type 4 force = -0.00071056 0.00075488 -0.00031613 atom 43 type 4 force = -0.00120593 0.00012260 -0.00104202 atom 44 type 2 force = -0.00190661 -0.00061299 0.00166539 atom 45 type 3 force = 0.00052549 0.00038640 0.00030722 atom 46 type 3 force = -0.00029220 0.00047792 0.00071516 atom 47 type 2 force = 0.00018520 0.00050303 0.00008259 atom 48 type 4 force = -0.00133749 -0.00038669 -0.00191315 atom 49 type 2 force = -0.00032997 0.00101010 -0.00008469 atom 50 type 4 force = 0.00015305 -0.00107269 -0.00012499 atom 51 type 4 force = -0.00244812 0.00165462 0.00079194 atom 52 type 4 force = 0.00025810 -0.00026423 0.00154992 atom 53 type 2 force = -0.00231935 0.00061668 0.00086518 atom 54 type 2 force = 0.00013967 0.00078242 -0.00022262 atom 55 type 4 force = 0.00171710 0.00153068 -0.00173414 atom 56 type 4 force = 0.00071056 -0.00075488 0.00031613 atom 57 type 4 force = 0.00120593 -0.00012260 0.00104202 atom 58 type 2 force = 0.00190661 0.00061299 -0.00166539 Total force = 0.013808 Total SCF correction = 0.000174 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 1.75 0.00000863 -0.00000003 0.00001039 1.27 -0.00 1.53 -0.00000003 0.00000750 0.00000007 -0.00 1.10 0.01 0.00001039 0.00000007 0.00001959 1.53 0.01 2.88 number of scf cycles = 8 number of bfgs steps = 7 enthalpy old = -693.8882866592 Ry enthalpy new = -693.8889494532 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0295424623 bohr new conv_thr = 0.0000000246 Ry new unit-cell volume = 3984.47323 a.u.^3 ( 590.43801 Ang^3 ) density = 1.47235 g/cm^3 CELL_PARAMETERS (angstrom) 10.524703209 -0.000076833 0.083953484 -0.000034322 4.819653989 0.000080940 -0.364148328 0.000199360 11.636977533 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.438935697 0.991514522 11.640950519 O 0.382555538 0.961841508 10.068403698 C 9.082163138 2.501522010 9.884684886 H 8.736508463 3.350256400 9.298774693 C 0.626019077 2.598962347 8.367099701 H 1.299279731 1.859743783 7.919226155 H 1.241218590 3.410691840 8.785441300 H -0.024033273 3.035699984 7.598761360 C 8.202584290 1.996999898 10.860374168 C 6.863081525 2.668737563 11.060243521 H 7.337451677 3.440521637 0.200545788 H 6.131087408 1.931563151 11.410506380 H 6.510488067 3.156785591 10.142755357 C -0.178592472 1.967943484 9.478907493 O 1.721584861 3.828261994 0.080061438 O 9.777965021 3.857935008 1.652608270 C 1.078357421 2.318254506 1.836327081 H 1.424012095 1.469520117 2.422237264 C 9.534501481 2.220814169 3.353912256 H 8.861240828 2.960032733 3.801785813 H 8.919301968 1.409084676 2.935570657 H 10.184553842 1.784076532 4.122250608 C 1.957936269 2.822776618 0.860637789 C 3.297439033 2.151038953 0.660768436 H 2.823068882 1.379254879 11.520466180 H 4.029433151 2.888213365 0.310505587 H 3.650032491 1.662990926 1.578256600 C 10.339113031 2.851833032 2.242104474 Cu 5.080260284 2.409888258 5.860505979 O 6.802168627 3.400556601 5.941743750 O 4.333308174 3.372033587 7.428377145 C 6.158559096 0.092000254 7.696377988 H 6.504209241 0.940465765 8.282622168 C 4.090163045 0.189000541 9.130342197 H 3.416799839 4.269490617 9.578335545 H 3.474934236 1.000747605 8.712084420 H 4.740191387 0.625792653 9.898694663 C 7.038355565 4.406734071 6.721254993 C 8.377770075 0.258846710 6.520752750 H 8.267454376 1.030933352 5.743612995 H 9.109729282 4.341239873 6.170779502 H 8.730329372 0.746847800 7.438299576 C 4.894636675 4.377758158 8.018322096 O 3.358351941 1.419219915 5.779268207 O 5.827212384 1.447742929 4.292634823 C 4.001961462 4.727776263 4.024633969 H 3.656311318 3.879310751 3.438389789 C 6.070357524 4.630775975 2.590669771 H 6.743720719 0.550285900 2.142676412 H 6.685586323 3.819028911 3.008927537 H 5.420329172 4.193983863 1.822317304 C 3.122164994 0.413042446 4.999756974 C 1.782750483 4.560929807 5.200259207 H 1.893066183 3.788843164 5.977398962 H 1.050791277 0.478536643 5.550232465 H 1.430191186 4.072928716 4.282712391 C 5.265883894 0.442018358 3.702689871 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.45705, renormalised to 178.00000 total cpu time spent up to now is 3418.9 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.4 total cpu time spent up to now is 3470.6 secs total energy = -693.87275623 Ry Harris-Foulkes estimate = -692.24164271 Ry estimated scf accuracy < 0.01554856 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.74E-06, avg # of iterations = 4.6 total cpu time spent up to now is 3513.5 secs total energy = -693.88216464 Ry Harris-Foulkes estimate = -693.91021177 Ry estimated scf accuracy < 0.08837072 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.32 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.74E-06, avg # of iterations = 4.0 total cpu time spent up to now is 3543.6 secs total energy = -693.89013136 Ry Harris-Foulkes estimate = -693.89108558 Ry estimated scf accuracy < 0.00577602 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.24E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3560.7 secs total energy = -693.88905489 Ry Harris-Foulkes estimate = -693.89028769 Ry estimated scf accuracy < 0.00357502 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.01E-06, avg # of iterations = 2.9 total cpu time spent up to now is 3583.5 secs total energy = -693.88942586 Ry Harris-Foulkes estimate = -693.88951107 Ry estimated scf accuracy < 0.00017219 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.67E-08, avg # of iterations = 4.0 total cpu time spent up to now is 3618.2 secs total energy = -693.88949731 Ry Harris-Foulkes estimate = -693.88950567 Ry estimated scf accuracy < 0.00003140 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3638.7 secs total energy = -693.88949760 Ry Harris-Foulkes estimate = -693.88949936 Ry estimated scf accuracy < 0.00000680 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.82E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3662.2 secs total energy = -693.88949826 Ry Harris-Foulkes estimate = -693.88949860 Ry estimated scf accuracy < 0.00000086 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.81E-10, avg # of iterations = 4.0 total cpu time spent up to now is 3692.8 secs total energy = -693.88949841 Ry Harris-Foulkes estimate = -693.88949850 Ry estimated scf accuracy < 0.00000022 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 10 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 4.0 total cpu time spent up to now is 3718.7 secs total energy = -693.88949844 Ry Harris-Foulkes estimate = -693.88949846 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 11 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.06E-11, avg # of iterations = 3.7 Magnetic moment per site: atom: 1 charge: 8.5085 magn: 0.6248 constr: 0.0000 atom: 2 charge: 3.3921 magn: 0.0630 constr: 0.0000 atom: 3 charge: 3.3938 magn: 0.0632 constr: 0.0000 atom: 4 charge: 0.6223 magn: 0.0014 constr: 0.0000 atom: 5 charge: 0.4254 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6186 magn: 0.0022 constr: 0.0000 atom: 7 charge: 0.4277 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.4100 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4264 magn: 0.0003 constr: 0.0000 atom: 10 charge: 0.5941 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6179 magn: 0.0022 constr: 0.0000 atom: 12 charge: 0.4105 magn: -0.0002 constr: 0.0000 atom: 13 charge: 0.4296 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.4272 magn: 0.0003 constr: 0.0000 atom: 15 charge: 0.5923 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.3921 magn: 0.0630 constr: 0.0000 atom: 17 charge: 3.3938 magn: 0.0632 constr: 0.0000 atom: 18 charge: 0.6223 magn: 0.0014 constr: 0.0000 atom: 19 charge: 0.4254 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6186 magn: 0.0022 constr: 0.0000 atom: 21 charge: 0.4277 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.4100 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4264 magn: 0.0003 constr: 0.0000 atom: 24 charge: 0.5941 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6179 magn: 0.0022 constr: 0.0000 atom: 26 charge: 0.4105 magn: -0.0002 constr: 0.0000 atom: 27 charge: 0.4296 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.4272 magn: 0.0003 constr: 0.0000 atom: 29 charge: 0.5923 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5082 magn: 0.6249 constr: 0.0000 atom: 31 charge: 3.3919 magn: 0.0630 constr: 0.0000 atom: 32 charge: 3.3935 magn: 0.0632 constr: 0.0000 atom: 33 charge: 0.6219 magn: 0.0014 constr: 0.0000 atom: 34 charge: 0.4255 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6199 magn: 0.0022 constr: 0.0000 atom: 36 charge: 0.4280 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.4097 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4263 magn: 0.0003 constr: 0.0000 atom: 39 charge: 0.5930 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6176 magn: 0.0022 constr: 0.0000 atom: 41 charge: 0.4104 magn: -0.0002 constr: 0.0000 atom: 42 charge: 0.4289 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.4267 magn: 0.0003 constr: 0.0000 atom: 44 charge: 0.5937 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.3919 magn: 0.0630 constr: 0.0000 atom: 46 charge: 3.3935 magn: 0.0632 constr: 0.0000 atom: 47 charge: 0.6219 magn: 0.0014 constr: 0.0000 atom: 48 charge: 0.4255 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6199 magn: 0.0022 constr: 0.0000 atom: 50 charge: 0.4280 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.4097 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4263 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.5930 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6176 magn: 0.0022 constr: 0.0000 atom: 55 charge: 0.4104 magn: -0.0002 constr: 0.0000 atom: 56 charge: 0.4289 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.4267 magn: 0.0003 constr: 0.0000 atom: 58 charge: 0.5937 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 3748.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1621 0.3567 0.1528 ( 53262 PWs) bands (ev): -19.9615 -19.9590 -19.8044 -19.8036 -19.5743 -19.5725 -19.4815 -19.4807 -13.5174 -13.4995 -13.4335 -13.4000 -12.5492 -12.4714 -12.4523 -12.4177 -11.4132 -11.3018 -11.2719 -11.2611 -8.5542 -8.4793 -8.3835 -8.3508 -7.6638 -7.6230 -6.6891 -6.6515 -6.3389 -6.3272 -6.2984 -6.2898 -5.8552 -5.8164 -5.7182 -5.6970 -5.2612 -5.1899 -4.8333 -4.7584 -4.6924 -4.6815 -4.4573 -4.3885 -4.3381 -4.2424 -4.1470 -4.1174 -4.0745 -4.0272 -3.9500 -3.9004 -3.8219 -3.7190 -3.5894 -3.4602 -3.4511 -3.4068 -3.3865 -3.2308 -3.1325 -3.0809 -2.9542 -2.9259 -2.8680 -2.8526 -2.5492 -2.5372 -2.4667 -2.4606 -2.3474 -2.3004 -1.4447 -1.4401 -1.3620 -1.3566 -1.2341 -1.2270 -1.1907 -1.1782 -0.8567 -0.8325 -0.4936 -0.3818 -0.0800 -0.0761 0.4370 0.4449 0.8002 0.8115 k = 0.1668 0.3567-0.4379 ( 53271 PWs) bands (ev): -19.9606 -19.9599 -19.8046 -19.8034 -19.5741 -19.5727 -19.4813 -19.4809 -13.5229 -13.4942 -13.4269 -13.4066 -12.5201 -12.5017 -12.4561 -12.4149 -11.3798 -11.3200 -11.2876 -11.2592 -8.5207 -8.4710 -8.4170 -8.3628 -7.6468 -7.6347 -6.6906 -6.6528 -6.3367 -6.3313 -6.2956 -6.2903 -5.8500 -5.8094 -5.7256 -5.7060 -5.2693 -5.1773 -4.8047 -4.7665 -4.7251 -4.6729 -4.4432 -4.3970 -4.2949 -4.2245 -4.1844 -4.1567 -4.0663 -4.0293 -3.9261 -3.8922 -3.8074 -3.7821 -3.5803 -3.4943 -3.4458 -3.4124 -3.2946 -3.2786 -3.1326 -3.0611 -2.9555 -2.9394 -2.8630 -2.8574 -2.5488 -2.5360 -2.4697 -2.4648 -2.3337 -2.3046 -1.4450 -1.4414 -1.3616 -1.3577 -1.2403 -1.2265 -1.1898 -1.1769 -0.8493 -0.8413 -0.4690 -0.4016 -0.0822 -0.0721 0.4342 0.4464 0.7971 0.8115 k = 0.1645 0.3567-0.1426 ( 53240 PWs) bands (ev): -19.9615 -19.9591 -19.8048 -19.8032 -19.5737 -19.5731 -19.4816 -19.4807 -13.5269 -13.4707 -13.4599 -13.3932 -12.5395 -12.4745 -12.4448 -12.4340 -11.3842 -11.3141 -11.2835 -11.2647 -8.5268 -8.4683 -8.3910 -8.3854 -7.6666 -7.6159 -6.7077 -6.6320 -6.3376 -6.3292 -6.3003 -6.2875 -5.8394 -5.8183 -5.7356 -5.6970 -5.2971 -5.1213 -4.8531 -4.8284 -4.6627 -4.6119 -4.4782 -4.4141 -4.3561 -4.2066 -4.1644 -4.1280 -4.0462 -4.0336 -3.9602 -3.8688 -3.8381 -3.7388 -3.5787 -3.4843 -3.4385 -3.4198 -3.3641 -3.2252 -3.1255 -3.0903 -2.9553 -2.9251 -2.8720 -2.8496 -2.5463 -2.5412 -2.4652 -2.4644 -2.3381 -2.3069 -1.4462 -1.4386 -1.3640 -1.3547 -1.2296 -1.2263 -1.1924 -1.1816 -0.8556 -0.8371 -0.4575 -0.4125 -0.0857 -0.0721 0.4341 0.4510 0.7988 0.8093 k = 0.1621-1.0700 0.1528 ( 53194 PWs) bands (ev): -19.8992 -19.8985 -19.8503 -19.8496 -19.5226 -19.5225 -19.5214 -19.5214 -13.5578 -13.5572 -13.4398 -13.4392 -12.5335 -12.5330 -12.4581 -12.4577 -11.3176 -11.3173 -11.2613 -11.2610 -8.4660 -8.4656 -8.3591 -8.3587 -7.5313 -7.5310 -6.5985 -6.5983 -6.3160 -6.3157 -6.2248 -6.2245 -5.8980 -5.8979 -5.7697 -5.7696 -5.3735 -5.3735 -4.9499 -4.9498 -4.8768 -4.8766 -4.6584 -4.6584 -4.3356 -4.3355 -4.1883 -4.1881 -4.1031 -4.1030 -4.0143 -4.0141 -3.7581 -3.7578 -3.5307 -3.5305 -3.4781 -3.4778 -3.3188 -3.3186 -2.9743 -2.9741 -2.9204 -2.9200 -2.7402 -2.7401 -2.4355 -2.4352 -2.3756 -2.3748 -2.2366 -2.2360 -1.5162 -1.5160 -1.3393 -1.3389 -1.2134 -1.2132 -1.1182 -1.1179 -0.7280 -0.7275 -0.3948 -0.3941 0.2923 0.2930 0.4446 0.4453 0.8250 0.8257 k = 0.1668-1.0700-0.4379 ( 53170 PWs) bands (ev): -19.8992 -19.8985 -19.8503 -19.8496 -19.5224 -19.5223 -19.5216 -19.5216 -13.5580 -13.5574 -13.4397 -13.4391 -12.5290 -12.5285 -12.4630 -12.4625 -11.3122 -11.3119 -11.2664 -11.2661 -8.4617 -8.4613 -8.3635 -8.3631 -7.5347 -7.5344 -6.5887 -6.5885 -6.3168 -6.3164 -6.2239 -6.2236 -5.8816 -5.8815 -5.7945 -5.7944 -5.3635 -5.3635 -4.9532 -4.9531 -4.9131 -4.9128 -4.6494 -4.6493 -4.3127 -4.3125 -4.2030 -4.2029 -4.0811 -4.0809 -3.9666 -3.9663 -3.8164 -3.8162 -3.5355 -3.5352 -3.4844 -3.4841 -3.2980 -3.2978 -2.9736 -2.9735 -2.9366 -2.9364 -2.7371 -2.7370 -2.4365 -2.4363 -2.3397 -2.3388 -2.2655 -2.2650 -1.5173 -1.5171 -1.3390 -1.3386 -1.2137 -1.2134 -1.1164 -1.1161 -0.7277 -0.7273 -0.3966 -0.3959 0.2941 0.2948 0.4385 0.4391 0.8288 0.8295 k = 0.1645-1.0700-0.1426 ( 53228 PWs) bands (ev): -19.8992 -19.8985 -19.8503 -19.8496 -19.5223 -19.5222 -19.5217 -19.5216 -13.5576 -13.5570 -13.4401 -13.4395 -12.5298 -12.5293 -12.4621 -12.4616 -11.3131 -11.3128 -11.2655 -11.2652 -8.4637 -8.4633 -8.3617 -8.3613 -7.5313 -7.5311 -6.5964 -6.5962 -6.3162 -6.3158 -6.2246 -6.2242 -5.8855 -5.8854 -5.7863 -5.7862 -5.3818 -5.3818 -4.9373 -4.9372 -4.8751 -4.8749 -4.6525 -4.6524 -4.3639 -4.3638 -4.1691 -4.1690 -4.1023 -4.1021 -3.9839 -3.9837 -3.8085 -3.8083 -3.5289 -3.5286 -3.4493 -3.4489 -3.3300 -3.3296 -2.9662 -2.9658 -2.9362 -2.9356 -2.7401 -2.7399 -2.4342 -2.4340 -2.3499 -2.3492 -2.2584 -2.2577 -1.5142 -1.5140 -1.3389 -1.3384 -1.2148 -1.2145 -1.1185 -1.1181 -0.7277 -0.7273 -0.3946 -0.3939 0.2898 0.2905 0.4461 0.4467 0.8260 0.8266 k =-0.4910 0.3567 0.1323 ( 53219 PWs) bands (ev): -19.9606 -19.9599 -19.8046 -19.8035 -19.5741 -19.5727 -19.4813 -19.4808 -13.5227 -13.4939 -13.4274 -13.4070 -12.5295 -12.5072 -12.4446 -12.4089 -11.3446 -11.3266 -11.2981 -11.2826 -8.5469 -8.4713 -8.3848 -8.3586 -7.6474 -7.6351 -6.6912 -6.6528 -6.3353 -6.3315 -6.2975 -6.2928 -5.8425 -5.8004 -5.7287 -5.7220 -5.2689 -5.1736 -4.8041 -4.7701 -4.7244 -4.6556 -4.4807 -4.4324 -4.3169 -4.2435 -4.1453 -4.0943 -4.0561 -4.0403 -3.9444 -3.9078 -3.8497 -3.7418 -3.4992 -3.4661 -3.4453 -3.4133 -3.3290 -3.3160 -3.1329 -3.0819 -2.9553 -2.9431 -2.8584 -2.8507 -2.5474 -2.5441 -2.4652 -2.4629 -2.3275 -2.2965 -1.4445 -1.4414 -1.3621 -1.3583 -1.2300 -1.2277 -1.1857 -1.1830 -0.8483 -0.8416 -0.4791 -0.4124 -0.0830 -0.0726 0.4333 0.4474 0.8021 0.8150 k =-0.4863 0.3567-0.4584 ( 53244 PWs) bands (ev): -19.9606 -19.9599 -19.8050 -19.8030 -19.5748 -19.5721 -19.4813 -19.4808 -13.5338 -13.4619 -13.4551 -13.3999 -12.5395 -12.4941 -12.4635 -12.3911 -11.3663 -11.3501 -11.2729 -11.2639 -8.5848 -8.4503 -8.3695 -8.3542 -7.6526 -7.6294 -6.7132 -6.6373 -6.3374 -6.3298 -6.2993 -6.2898 -5.8646 -5.7837 -5.7257 -5.7173 -5.3048 -5.1021 -4.8354 -4.8263 -4.6723 -4.6477 -4.4839 -4.4687 -4.3190 -4.1939 -4.1245 -4.1080 -4.0691 -4.0505 -3.9325 -3.9065 -3.8978 -3.6846 -3.5109 -3.4685 -3.4413 -3.4187 -3.3437 -3.3112 -3.1494 -3.0520 -2.9670 -2.9502 -2.8549 -2.8458 -2.5462 -2.5365 -2.4718 -2.4658 -2.3407 -2.2805 -1.4466 -1.4405 -1.3640 -1.3566 -1.2376 -1.2362 -1.1792 -1.1764 -0.8498 -0.8358 -0.5148 -0.3805 -0.0870 -0.0682 0.4292 0.4513 0.7970 0.8197 k =-0.4911-1.0700 0.1324 ( 53184 PWs) bands (ev): -19.8992 -19.8986 -19.8503 -19.8496 -19.5224 -19.5222 -19.5217 -19.5216 -13.5599 -13.5593 -13.4377 -13.4371 -12.5191 -12.5186 -12.4734 -12.4730 -11.2980 -11.2979 -11.2801 -11.2799 -8.4348 -8.4344 -8.3922 -8.3919 -7.5355 -7.5352 -6.5916 -6.5915 -6.3127 -6.3123 -6.2236 -6.2233 -5.8956 -5.8954 -5.7706 -5.7706 -5.3749 -5.3749 -4.9408 -4.9407 -4.8661 -4.8660 -4.6967 -4.6967 -4.2847 -4.2847 -4.2378 -4.2377 -4.1076 -4.1075 -3.9631 -3.9629 -3.8143 -3.8141 -3.5407 -3.5403 -3.4827 -3.4823 -3.3017 -3.3014 -2.9395 -2.9392 -2.9050 -2.9046 -2.7636 -2.7635 -2.4369 -2.4366 -2.3543 -2.3535 -2.2703 -2.2698 -1.5133 -1.5131 -1.3383 -1.3379 -1.2153 -1.2151 -1.1200 -1.1196 -0.7270 -0.7266 -0.3851 -0.3843 0.2923 0.2930 0.4466 0.4472 0.8202 0.8209 k =-0.4863-1.0700-0.4584 ( 53192 PWs) bands (ev): -19.8992 -19.8986 -19.8502 -19.8496 -19.5226 -19.5225 -19.5214 -19.5213 -13.5605 -13.5599 -13.4370 -13.4364 -12.5232 -12.5228 -12.4690 -12.4687 -11.3054 -11.3053 -11.2729 -11.2728 -8.4358 -8.4355 -8.3905 -8.3902 -7.5392 -7.5390 -6.5827 -6.5826 -6.3134 -6.3131 -6.2230 -6.2227 -5.9030 -5.9029 -5.7626 -5.7625 -5.3815 -5.3815 -4.9417 -4.9416 -4.8937 -4.8936 -4.6597 -4.6596 -4.3121 -4.3119 -4.2292 -4.2291 -4.0868 -4.0867 -3.9969 -3.9967 -3.7708 -3.7707 -3.5476 -3.5473 -3.5055 -3.5054 -3.2883 -3.2882 -2.9617 -2.9615 -2.8873 -2.8868 -2.7541 -2.7540 -2.4381 -2.4379 -2.3780 -2.3771 -2.2518 -2.2514 -1.5151 -1.5149 -1.3390 -1.3386 -1.2177 -1.2175 -1.1157 -1.1153 -0.7278 -0.7274 -0.3853 -0.3845 0.2915 0.2922 0.4440 0.4447 0.8217 0.8223 k =-0.1621 0.3567-0.1528 ( 53262 PWs) bands (ev): -19.9615 -19.9590 -19.8044 -19.8036 -19.5743 -19.5725 -19.4815 -19.4807 -13.5172 -13.4997 -13.4334 -13.4001 -12.5492 -12.4712 -12.4524 -12.4177 -11.4132 -11.3018 -11.2719 -11.2612 -8.5543 -8.4791 -8.3835 -8.3509 -7.6639 -7.6230 -6.6891 -6.6515 -6.3389 -6.3273 -6.2984 -6.2898 -5.8552 -5.8163 -5.7182 -5.6971 -5.2612 -5.1898 -4.8334 -4.7582 -4.6925 -4.6813 -4.4573 -4.3886 -4.3382 -4.2424 -4.1471 -4.1174 -4.0744 -4.0272 -3.9500 -3.9005 -3.8217 -3.7191 -3.5893 -3.4603 -3.4512 -3.4067 -3.3866 -3.2308 -3.1327 -3.0808 -2.9544 -2.9256 -2.8680 -2.8526 -2.5491 -2.5373 -2.4669 -2.4605 -2.3471 -2.3007 -1.4447 -1.4401 -1.3621 -1.3565 -1.2342 -1.2268 -1.1907 -1.1782 -0.8567 -0.8325 -0.4936 -0.3817 -0.0799 -0.0761 0.4373 0.4446 0.8008 0.8109 k =-0.1668 0.3567 0.4379 ( 53271 PWs) bands (ev): -19.9606 -19.9599 -19.8046 -19.8034 -19.5741 -19.5727 -19.4814 -19.4809 -13.5228 -13.4943 -13.4269 -13.4066 -12.5202 -12.5016 -12.4561 -12.4150 -11.3798 -11.3201 -11.2875 -11.2592 -8.5208 -8.4711 -8.4167 -8.3630 -7.6471 -7.6344 -6.6905 -6.6529 -6.3365 -6.3315 -6.2956 -6.2902 -5.8501 -5.8093 -5.7255 -5.7060 -5.2693 -5.1773 -4.8047 -4.7665 -4.7251 -4.6729 -4.4432 -4.3970 -4.2948 -4.2245 -4.1845 -4.1564 -4.0665 -4.0293 -3.9263 -3.8920 -3.8072 -3.7823 -3.5801 -3.4945 -3.4460 -3.4122 -3.2945 -3.2786 -3.1327 -3.0610 -2.9556 -2.9392 -2.8630 -2.8574 -2.5486 -2.5362 -2.4695 -2.4650 -2.3334 -2.3049 -1.4450 -1.4414 -1.3616 -1.3577 -1.2404 -1.2263 -1.1900 -1.1768 -0.8489 -0.8416 -0.4690 -0.4015 -0.0823 -0.0719 0.4345 0.4462 0.7974 0.8112 k =-0.1645 0.3567 0.1426 ( 53240 PWs) bands (ev): -19.9615 -19.9590 -19.8048 -19.8032 -19.5737 -19.5731 -19.4816 -19.4806 -13.5269 -13.4707 -13.4599 -13.3932 -12.5395 -12.4744 -12.4448 -12.4341 -11.3842 -11.3140 -11.2837 -11.2646 -8.5271 -8.4678 -8.3910 -8.3855 -7.6667 -7.6159 -6.7077 -6.6321 -6.3375 -6.3293 -6.3003 -6.2875 -5.8394 -5.8182 -5.7355 -5.6970 -5.2971 -5.1213 -4.8533 -4.8283 -4.6626 -4.6121 -4.4782 -4.4141 -4.3560 -4.2067 -4.1642 -4.1279 -4.0462 -4.0339 -3.9604 -3.8687 -3.8379 -3.7389 -3.5785 -3.4845 -3.4385 -3.4200 -3.3640 -3.2252 -3.1257 -3.0900 -2.9557 -2.9247 -2.8720 -2.8497 -2.5465 -2.5412 -2.4654 -2.4642 -2.3375 -2.3076 -1.4462 -1.4386 -1.3640 -1.3546 -1.2296 -1.2262 -1.1925 -1.1816 -0.8555 -0.8372 -0.4577 -0.4123 -0.0856 -0.0721 0.4340 0.4511 0.7991 0.8091 k = 0.4910 0.3567-0.1324 ( 53219 PWs) bands (ev): -19.9606 -19.9599 -19.8046 -19.8035 -19.5741 -19.5727 -19.4813 -19.4808 -13.5226 -13.4940 -13.4274 -13.4070 -12.5296 -12.5071 -12.4447 -12.4089 -11.3446 -11.3266 -11.2981 -11.2825 -8.5470 -8.4711 -8.3851 -8.3583 -7.6473 -7.6352 -6.6912 -6.6527 -6.3354 -6.3315 -6.2976 -6.2928 -5.8424 -5.8004 -5.7288 -5.7219 -5.2689 -5.1737 -4.8038 -4.7703 -4.7246 -4.6553 -4.4805 -4.4326 -4.3169 -4.2435 -4.1454 -4.0944 -4.0561 -4.0402 -3.9442 -3.9078 -3.8498 -3.7418 -3.4991 -3.4663 -3.4452 -3.4134 -3.3290 -3.3160 -3.1330 -3.0818 -2.9551 -2.9433 -2.8582 -2.8509 -2.5476 -2.5439 -2.4655 -2.4627 -2.3274 -2.2966 -1.4445 -1.4414 -1.3621 -1.3583 -1.2298 -1.2279 -1.1855 -1.1831 -0.8485 -0.8414 -0.4792 -0.4124 -0.0832 -0.0724 0.4337 0.4470 0.8024 0.8148 ------ SPIN DOWN ---------- k = 0.1621 0.3567 0.1528 ( 53262 PWs) bands (ev): -19.8480 -19.8453 -19.6919 -19.6911 -19.4555 -19.4537 -19.3572 -19.3564 -13.4888 -13.4713 -13.4052 -13.3717 -12.5187 -12.4411 -12.4198 -12.3859 -11.3976 -11.2857 -11.2557 -11.2443 -8.5320 -8.4543 -8.3497 -8.3189 -7.5577 -7.5157 -6.6147 -6.5759 -6.2293 -6.2189 -5.9289 -5.9150 -5.8106 -5.7715 -5.6788 -5.6610 -5.2451 -5.1731 -4.8098 -4.7428 -4.6739 -4.6695 -4.4273 -4.3660 -4.2923 -4.2119 -4.0724 -4.0476 -4.0186 -3.9768 -3.9201 -3.8705 -3.7979 -3.7033 -3.4622 -3.4058 -3.3612 -3.3559 -3.3108 -3.1822 -3.0717 -3.0096 -2.9113 -2.8796 -2.7481 -2.7101 -2.4968 -2.4764 -2.1983 -2.1941 -1.0701 -1.0518 -1.0267 -1.0137 -0.9708 -0.9569 -0.9099 -0.9089 -0.7280 -0.7245 -0.5947 -0.5774 -0.2816 -0.1745 0.0533 0.0558 0.5800 0.5852 2.4533 2.4601 k = 0.1668 0.3567-0.4379 ( 53271 PWs) bands (ev): -19.8470 -19.8463 -19.6921 -19.6909 -19.4553 -19.4539 -19.3570 -19.3566 -13.4946 -13.4658 -13.3986 -13.3784 -12.4902 -12.4699 -12.4248 -12.3830 -11.3640 -11.3037 -11.2714 -11.2427 -8.5004 -8.4487 -8.3805 -8.3287 -7.5403 -7.5278 -6.6164 -6.5772 -6.2260 -6.2236 -5.9241 -5.9168 -5.8018 -5.7653 -5.6884 -5.6710 -5.2529 -5.1600 -4.7835 -4.7518 -4.7064 -4.6599 -4.4145 -4.3819 -4.2555 -4.1898 -4.1005 -4.0831 -4.0062 -3.9700 -3.9033 -3.8672 -3.7938 -3.7662 -3.4544 -3.3998 -3.3681 -3.3520 -3.2543 -3.2131 -3.0816 -3.0132 -2.9054 -2.8747 -2.7353 -2.7255 -2.4916 -2.4774 -2.1964 -2.1963 -1.0646 -1.0581 -1.0226 -1.0185 -0.9668 -0.9636 -0.9135 -0.9059 -0.7271 -0.7230 -0.5910 -0.5843 -0.2590 -0.1934 0.0500 0.0588 0.5770 0.5873 2.4506 2.4615 k = 0.1645 0.3567-0.1426 ( 53240 PWs) bands (ev): -19.8479 -19.8454 -19.6923 -19.6907 -19.4549 -19.4543 -19.3573 -19.3563 -13.4984 -13.4427 -13.4313 -13.3650 -12.5088 -12.4434 -12.4145 -12.4011 -11.3684 -11.2978 -11.2674 -11.2482 -8.5042 -8.4479 -8.3567 -8.3495 -7.5607 -7.5084 -6.6342 -6.5557 -6.2283 -6.2197 -5.9347 -5.9135 -5.7875 -5.7708 -5.6999 -5.6634 -5.2814 -5.1041 -4.8302 -4.8098 -4.6489 -4.5955 -4.4624 -4.3918 -4.3046 -4.1691 -4.0976 -4.0402 -3.9950 -3.9791 -3.9346 -3.8460 -3.8145 -3.7266 -3.4342 -3.3993 -3.3911 -3.3624 -3.2776 -3.1950 -3.0629 -3.0277 -2.9111 -2.8747 -2.7434 -2.7152 -2.4911 -2.4796 -2.1991 -2.1948 -1.0681 -1.0499 -1.0251 -1.0170 -0.9719 -0.9549 -0.9137 -0.9075 -0.7297 -0.7225 -0.5947 -0.5803 -0.2471 -0.2054 0.0485 0.0593 0.5756 0.5902 2.4523 2.4598 k = 0.1621-1.0700 0.1528 ( 53194 PWs) bands (ev): -19.7840 -19.7833 -19.7387 -19.7381 -19.4025 -19.4022 -19.3983 -19.3979 -13.5302 -13.5296 -13.4121 -13.4115 -12.5053 -12.5049 -12.4245 -12.4241 -11.3018 -11.3015 -11.2448 -11.2445 -8.4460 -8.4456 -8.3242 -8.3237 -7.4190 -7.4188 -6.5202 -6.5200 -6.1423 -6.1419 -5.9082 -5.9081 -5.8570 -5.8568 -5.7343 -5.7342 -5.3575 -5.3575 -4.9314 -4.9314 -4.8538 -4.8536 -4.6327 -4.6327 -4.2860 -4.2859 -4.1086 -4.1083 -4.0559 -4.0558 -3.9954 -3.9952 -3.7453 -3.7451 -3.4835 -3.4832 -3.3761 -3.3759 -3.2446 -3.2445 -2.9446 -2.9442 -2.8528 -2.8523 -2.6341 -2.6339 -2.2320 -2.2314 -2.1516 -2.1514 -1.0886 -1.0884 -1.0268 -1.0258 -0.9336 -0.9333 -0.9010 -0.8999 -0.7016 -0.7014 -0.3459 -0.3456 -0.1881 -0.1873 0.3251 0.3258 0.6163 0.6170 2.4633 2.4643 k = 0.1668-1.0700-0.4379 ( 53170 PWs) bands (ev): -19.7840 -19.7833 -19.7387 -19.7381 -19.4025 -19.4021 -19.3984 -19.3980 -13.5304 -13.5298 -13.4120 -13.4114 -12.5009 -12.5004 -12.4292 -12.4287 -11.2963 -11.2960 -11.2500 -11.2497 -8.4420 -8.4416 -8.3281 -8.3277 -7.4227 -7.4225 -6.5099 -6.5097 -6.1411 -6.1408 -5.9098 -5.9096 -5.8383 -5.8381 -5.7612 -5.7610 -5.3510 -5.3509 -4.9353 -4.9352 -4.8810 -4.8808 -4.6238 -4.6237 -4.2821 -4.2819 -4.1045 -4.1043 -4.0369 -4.0367 -3.9487 -3.9485 -3.8055 -3.8053 -3.4881 -3.4878 -3.3477 -3.3475 -3.2614 -3.2612 -2.9398 -2.9394 -2.8723 -2.8718 -2.6213 -2.6211 -2.2315 -2.2309 -2.1528 -2.1526 -1.1008 -1.1003 -1.0151 -1.0142 -0.9331 -0.9328 -0.9006 -0.8996 -0.7014 -0.7012 -0.3454 -0.3451 -0.1899 -0.1892 0.3269 0.3276 0.6133 0.6140 2.4645 2.4655 k = 0.1645-1.0700-0.1426 ( 53228 PWs) bands (ev): -19.7840 -19.7833 -19.7387 -19.7381 -19.4025 -19.4021 -19.3984 -19.3980 -13.5300 -13.5294 -13.4124 -13.4118 -12.5018 -12.5013 -12.4282 -12.4278 -11.2972 -11.2969 -11.2491 -11.2488 -8.4441 -8.4437 -8.3264 -8.3259 -7.4192 -7.4190 -6.5178 -6.5177 -6.1420 -6.1417 -5.9080 -5.9078 -5.8422 -5.8422 -5.7532 -5.7531 -5.3666 -5.3666 -4.9171 -4.9170 -4.8567 -4.8565 -4.6233 -4.6233 -4.3086 -4.3085 -4.0996 -4.0996 -4.0465 -4.0463 -3.9680 -3.9678 -3.7966 -3.7964 -3.4833 -3.4830 -3.3254 -3.3253 -3.2769 -3.2767 -2.9431 -2.9427 -2.8585 -2.8579 -2.6311 -2.6308 -2.2302 -2.2297 -2.1524 -2.1522 -1.0921 -1.0917 -1.0213 -1.0204 -0.9365 -0.9361 -0.9006 -0.8995 -0.7016 -0.7014 -0.3460 -0.3457 -0.1873 -0.1865 0.3241 0.3248 0.6167 0.6174 2.4641 2.4651 k =-0.4910 0.3567 0.1323 ( 53219 PWs) bands (ev): -19.8469 -19.8463 -19.6921 -19.6909 -19.4553 -19.4539 -19.3570 -19.3565 -13.4944 -13.4655 -13.3990 -13.3787 -12.4996 -12.4760 -12.4128 -12.3767 -11.3283 -11.3109 -11.2816 -11.2665 -8.5247 -8.4504 -8.3482 -8.3246 -7.5411 -7.5284 -6.6168 -6.5769 -6.2252 -6.2238 -5.9278 -5.9205 -5.7966 -5.7545 -5.6928 -5.6859 -5.2521 -5.1555 -4.7847 -4.7534 -4.7021 -4.6409 -4.4434 -4.4141 -4.2770 -4.2000 -4.0756 -4.0213 -3.9987 -3.9893 -3.9196 -3.8786 -3.8311 -3.7267 -3.4087 -3.3811 -3.3540 -3.3183 -3.2756 -3.2529 -3.0789 -3.0318 -2.9112 -2.8965 -2.7296 -2.7219 -2.4896 -2.4800 -2.1950 -2.1943 -1.0558 -1.0542 -1.0242 -1.0205 -0.9628 -0.9591 -0.9137 -0.9071 -0.7275 -0.7232 -0.5890 -0.5838 -0.2681 -0.2045 0.0505 0.0591 0.5777 0.5885 2.4507 2.4622 k =-0.4863 0.3567-0.4584 ( 53244 PWs) bands (ev): -19.8469 -19.8463 -19.6926 -19.6905 -19.4560 -19.4532 -19.3570 -19.3565 -13.5056 -13.4337 -13.4264 -13.3716 -12.5101 -12.4617 -12.4324 -12.3588 -11.3501 -11.3348 -11.2562 -11.2475 -8.5626 -8.4276 -8.3343 -8.3208 -7.5464 -7.5224 -6.6397 -6.5607 -6.2264 -6.2237 -5.9252 -5.9199 -5.8170 -5.7390 -5.6890 -5.6831 -5.2891 -5.0835 -4.8209 -4.8029 -4.6482 -4.6346 -4.4588 -4.4397 -4.2822 -4.1532 -4.0471 -4.0245 -4.0236 -3.9955 -3.9038 -3.8871 -3.8798 -3.6681 -3.4178 -3.4012 -3.3505 -3.3405 -3.2661 -3.2397 -3.0964 -3.0056 -2.9181 -2.8960 -2.7324 -2.7184 -2.4942 -2.4747 -2.1947 -2.1936 -1.0607 -1.0558 -1.0236 -1.0187 -0.9670 -0.9600 -0.9154 -0.9009 -0.7287 -0.7204 -0.5909 -0.5814 -0.3000 -0.1728 0.0459 0.0622 0.5731 0.5931 2.4460 2.4676 k =-0.4911-1.0700 0.1324 ( 53184 PWs) bands (ev): -19.7840 -19.7833 -19.7387 -19.7380 -19.4024 -19.4021 -19.3984 -19.3980 -13.5323 -13.5318 -13.4100 -13.4094 -12.4909 -12.4904 -12.4399 -12.4394 -11.2820 -11.2819 -11.2638 -11.2636 -8.4151 -8.4147 -8.3571 -8.3566 -7.4233 -7.4230 -6.5138 -6.5136 -6.1408 -6.1405 -5.9003 -5.9002 -5.8517 -5.8515 -5.7377 -5.7377 -5.3618 -5.3618 -4.9250 -4.9249 -4.8465 -4.8464 -4.6705 -4.6705 -4.2379 -4.2378 -4.1610 -4.1609 -4.0506 -4.0504 -3.9407 -3.9404 -3.8025 -3.8024 -3.4924 -3.4920 -3.3605 -3.3603 -3.2665 -3.2663 -2.9082 -2.9080 -2.8269 -2.8263 -2.6576 -2.6574 -2.2339 -2.2334 -2.1512 -2.1510 -1.0854 -1.0851 -1.0365 -1.0357 -0.9369 -0.9366 -0.9013 -0.9002 -0.7018 -0.7016 -0.3451 -0.3448 -0.1794 -0.1787 0.3253 0.3260 0.6168 0.6175 2.4634 2.4644 k =-0.4863-1.0700-0.4584 ( 53192 PWs) bands (ev): -19.7840 -19.7833 -19.7387 -19.7380 -19.4025 -19.4021 -19.3983 -19.3979 -13.5329 -13.5323 -13.4093 -13.4087 -12.4947 -12.4942 -12.4358 -12.4355 -11.2895 -11.2895 -11.2565 -11.2564 -8.4151 -8.4147 -8.3564 -8.3560 -7.4272 -7.4269 -6.5041 -6.5039 -6.1404 -6.1400 -5.9036 -5.9036 -5.8596 -5.8593 -5.7276 -5.7274 -5.3687 -5.3687 -4.9269 -4.9268 -4.8742 -4.8741 -4.6277 -4.6277 -4.2763 -4.2761 -4.1361 -4.1359 -4.0406 -4.0404 -3.9772 -3.9770 -3.7579 -3.7579 -3.4782 -3.4780 -3.4077 -3.4075 -3.2466 -3.2465 -2.9207 -2.9205 -2.8207 -2.8203 -2.6527 -2.6525 -2.2381 -2.2376 -2.1489 -2.1487 -1.0849 -1.0848 -1.0402 -1.0392 -0.9320 -0.9317 -0.9025 -0.9015 -0.7022 -0.7020 -0.3455 -0.3452 -0.1791 -0.1784 0.3260 0.3267 0.6144 0.6151 2.4631 2.4640 k =-0.1621 0.3567-0.1528 ( 53262 PWs) bands (ev): -19.8480 -19.8453 -19.6919 -19.6911 -19.4555 -19.4537 -19.3572 -19.3563 -13.4886 -13.4716 -13.4052 -13.3717 -12.5187 -12.4408 -12.4200 -12.3859 -11.3976 -11.2857 -11.2557 -11.2443 -8.5321 -8.4541 -8.3495 -8.3191 -7.5577 -7.5157 -6.6147 -6.5759 -6.2294 -6.2189 -5.9289 -5.9150 -5.8106 -5.7715 -5.6788 -5.6610 -5.2451 -5.1730 -4.8100 -4.7427 -4.6741 -4.6692 -4.4273 -4.3661 -4.2924 -4.2119 -4.0725 -4.0476 -4.0185 -3.9768 -3.9200 -3.8706 -3.7977 -3.7034 -3.4621 -3.4059 -3.3609 -3.3562 -3.3109 -3.1822 -3.0719 -3.0095 -2.9116 -2.8793 -2.7481 -2.7101 -2.4967 -2.4765 -2.1983 -2.1941 -1.0696 -1.0521 -1.0266 -1.0138 -0.9708 -0.9570 -0.9108 -0.9081 -0.7280 -0.7245 -0.5948 -0.5774 -0.2817 -0.1745 0.0533 0.0559 0.5802 0.5850 2.4541 2.4593 k =-0.1668 0.3567 0.4379 ( 53271 PWs) bands (ev): -19.8470 -19.8463 -19.6921 -19.6909 -19.4553 -19.4539 -19.3570 -19.3565 -13.4945 -13.4658 -13.3986 -13.3784 -12.4903 -12.4697 -12.4248 -12.3831 -11.3640 -11.3038 -11.2713 -11.2428 -8.5005 -8.4487 -8.3801 -8.3290 -7.5405 -7.5276 -6.6163 -6.5773 -6.2261 -6.2235 -5.9240 -5.9170 -5.8018 -5.7652 -5.6884 -5.6710 -5.2529 -5.1600 -4.7835 -4.7519 -4.7064 -4.6599 -4.4145 -4.3820 -4.2555 -4.1898 -4.1005 -4.0829 -4.0064 -3.9700 -3.9035 -3.8670 -3.7936 -3.7663 -3.4543 -3.4000 -3.3678 -3.3521 -3.2544 -3.2130 -3.0818 -3.0131 -2.9058 -2.8743 -2.7353 -2.7255 -2.4914 -2.4777 -2.1966 -2.1962 -1.0638 -1.0588 -1.0226 -1.0187 -0.9671 -0.9634 -0.9133 -0.9061 -0.7271 -0.7230 -0.5909 -0.5844 -0.2590 -0.1934 0.0498 0.0589 0.5771 0.5871 2.4507 2.4614 k =-0.1645 0.3567 0.1426 ( 53240 PWs) bands (ev): -19.8479 -19.8454 -19.6923 -19.6907 -19.4549 -19.4543 -19.3573 -19.3563 -13.4984 -13.4427 -13.4314 -13.3649 -12.5088 -12.4433 -12.4145 -12.4011 -11.3684 -11.2977 -11.2675 -11.2481 -8.5045 -8.4475 -8.3566 -8.3497 -7.5608 -7.5084 -6.6341 -6.5557 -6.2283 -6.2197 -5.9346 -5.9136 -5.7875 -5.7708 -5.6999 -5.6635 -5.2814 -5.1040 -4.8304 -4.8096 -4.6488 -4.5957 -4.4624 -4.3919 -4.3046 -4.1692 -4.0974 -4.0401 -3.9948 -3.9795 -3.9349 -3.8459 -3.8142 -3.7267 -3.4341 -3.3992 -3.3913 -3.3622 -3.2776 -3.1951 -3.0632 -3.0274 -2.9114 -2.8743 -2.7433 -2.7153 -2.4909 -2.4798 -2.1990 -2.1948 -1.0674 -1.0505 -1.0252 -1.0171 -0.9720 -0.9548 -0.9140 -0.9071 -0.7298 -0.7225 -0.5947 -0.5803 -0.2472 -0.2053 0.0485 0.0593 0.5755 0.5903 2.4524 2.4597 k = 0.4910 0.3567-0.1324 ( 53219 PWs) bands (ev): -19.8469 -19.8463 -19.6921 -19.6909 -19.4553 -19.4539 -19.3570 -19.3565 -13.4944 -13.4656 -13.3989 -13.3787 -12.4997 -12.4758 -12.4129 -12.3767 -11.3283 -11.3109 -11.2816 -11.2664 -8.5248 -8.4502 -8.3487 -8.3243 -7.5410 -7.5285 -6.6169 -6.5768 -6.2252 -6.2238 -5.9279 -5.9204 -5.7966 -5.7545 -5.6929 -5.6858 -5.2521 -5.1555 -4.7844 -4.7536 -4.7024 -4.6406 -4.4433 -4.4142 -4.2770 -4.1999 -4.0759 -4.0213 -3.9989 -3.9892 -3.9194 -3.8787 -3.8311 -3.7266 -3.4086 -3.3813 -3.3541 -3.3181 -3.2756 -3.2529 -3.0789 -3.0318 -2.9109 -2.8968 -2.7296 -2.7218 -2.4897 -2.4799 -2.1952 -2.1941 -1.0561 -1.0538 -1.0242 -1.0206 -0.9628 -0.9591 -0.9140 -0.9067 -0.7274 -0.7233 -0.5891 -0.5837 -0.2681 -0.2045 0.0503 0.0594 0.5780 0.5882 2.4509 2.4620 highest occupied, lowest unoccupied level (ev): 0.8295 2.4460 ! total energy = -693.88949845 Ry Harris-Foulkes estimate = -693.88949845 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -724.40023127 Ry hartree contribution = 434.67415913 Ry xc contribution = -174.41414628 Ry ewald contribution = -229.74928003 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00071390 -0.00040640 0.00034941 atom 3 type 3 force = -0.00021561 -0.00070689 0.00045325 atom 4 type 2 force = -0.00046005 -0.00001235 -0.00149869 atom 5 type 4 force = -0.00088099 -0.00013186 -0.00136988 atom 6 type 2 force = -0.00096503 -0.00051060 0.00120036 atom 7 type 4 force = -0.00003417 0.00122230 -0.00081805 atom 8 type 4 force = -0.00150039 -0.00096097 0.00015951 atom 9 type 4 force = 0.00105198 -0.00041090 0.00131001 atom 10 type 2 force = -0.00060119 -0.00206232 0.00119263 atom 11 type 2 force = 0.00182749 -0.00057779 -0.00011834 atom 12 type 4 force = 0.00052770 -0.00074686 -0.00125935 atom 13 type 4 force = -0.00013759 0.00115205 -0.00021289 atom 14 type 4 force = 0.00059232 -0.00062081 0.00177140 atom 15 type 2 force = 0.00127087 -0.00183423 -0.00001032 atom 16 type 3 force = -0.00071390 0.00040640 -0.00034941 atom 17 type 3 force = 0.00021561 0.00070689 -0.00045325 atom 18 type 2 force = 0.00046005 0.00001235 0.00149869 atom 19 type 4 force = 0.00088099 0.00013186 0.00136988 atom 20 type 2 force = 0.00096503 0.00051060 -0.00120036 atom 21 type 4 force = 0.00003417 -0.00122230 0.00081805 atom 22 type 4 force = 0.00150039 0.00096097 -0.00015951 atom 23 type 4 force = -0.00105198 0.00041090 -0.00131001 atom 24 type 2 force = 0.00060119 0.00206232 -0.00119263 atom 25 type 2 force = -0.00182749 0.00057779 0.00011834 atom 26 type 4 force = -0.00052770 0.00074686 0.00125935 atom 27 type 4 force = 0.00013759 -0.00115205 0.00021289 atom 28 type 4 force = -0.00059232 0.00062081 -0.00177140 atom 29 type 2 force = -0.00127087 0.00183423 0.00001032 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = -0.00068081 -0.00057327 -0.00033371 atom 32 type 3 force = 0.00009091 -0.00070871 -0.00055954 atom 33 type 2 force = 0.00039464 -0.00006481 0.00144292 atom 34 type 4 force = 0.00088350 -0.00007157 0.00134860 atom 35 type 2 force = 0.00092997 -0.00050795 -0.00125070 atom 36 type 4 force = 0.00006354 0.00122125 0.00079773 atom 37 type 4 force = 0.00148708 -0.00095290 -0.00016216 atom 38 type 4 force = -0.00104388 -0.00044284 -0.00134231 atom 39 type 2 force = 0.00062072 -0.00199709 -0.00111559 atom 40 type 2 force = -0.00182653 -0.00058836 0.00007662 atom 41 type 4 force = -0.00054139 -0.00076851 0.00123533 atom 42 type 4 force = 0.00013428 0.00116479 0.00017094 atom 43 type 4 force = -0.00056087 -0.00059678 -0.00179710 atom 44 type 2 force = -0.00121105 -0.00168653 -0.00001051 atom 45 type 3 force = 0.00068081 0.00057327 0.00033371 atom 46 type 3 force = -0.00009091 0.00070871 0.00055954 atom 47 type 2 force = -0.00039464 0.00006481 -0.00144292 atom 48 type 4 force = -0.00088350 0.00007157 -0.00134860 atom 49 type 2 force = -0.00092997 0.00050795 0.00125070 atom 50 type 4 force = -0.00006354 -0.00122125 -0.00079773 atom 51 type 4 force = -0.00148708 0.00095290 0.00016216 atom 52 type 4 force = 0.00104388 0.00044284 0.00134231 atom 53 type 2 force = -0.00062072 0.00199709 0.00111559 atom 54 type 2 force = 0.00182653 0.00058836 -0.00007662 atom 55 type 4 force = 0.00054139 0.00076851 -0.00123533 atom 56 type 4 force = -0.00013428 -0.00116479 -0.00017094 atom 57 type 4 force = 0.00056087 0.00059678 0.00179710 atom 58 type 2 force = 0.00121105 0.00168653 0.00001051 Total force = 0.012571 Total SCF correction = 0.000059 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 1.22 0.00001024 0.00000001 0.00000364 1.51 0.00 0.54 0.00000001 0.00000085 0.00000021 0.00 0.13 0.03 0.00000364 0.00000021 0.00001383 0.54 0.03 2.03 number of scf cycles = 9 number of bfgs steps = 8 enthalpy old = -693.8889494532 Ry enthalpy new = -693.8894984476 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0280889759 bohr new conv_thr = 0.0000000206 Ry new unit-cell volume = 3995.89170 a.u.^3 ( 592.13005 Ang^3 ) density = 1.46814 g/cm^3 CELL_PARAMETERS (angstrom) 10.530549396 -0.000087761 0.097290479 -0.000038825 4.821971430 0.000145673 -0.349771521 0.000356231 11.657920081 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.457721359 0.993606095 11.672879723 O 0.394518965 0.963231484 10.087062054 C 9.099568559 2.502591637 9.914073451 H 8.751145322 3.348998317 9.324757013 C 0.635638280 2.598563111 8.382443521 H 1.311940857 1.861569392 7.934602028 H 1.247566345 3.409029639 8.805702062 H -0.014678397 3.038261605 7.616450482 C 8.219727520 1.997067300 10.889930571 C 6.880828417 2.668916685 11.087879685 H 7.346309677 3.438981100 0.206770411 H 6.149116877 1.932472570 11.441007175 H 6.530046566 3.159130046 10.171027371 C -0.167351373 1.967600907 9.494754406 O 1.723017691 3.828633805 0.082476510 O 9.786220086 3.859008416 1.668294189 C 1.081170492 2.319648263 1.841282793 H 1.429593728 1.473241582 2.430599220 C 9.545100770 2.223676788 3.372912712 H 8.868798194 2.960670508 3.820754216 H 8.933172706 1.413210260 2.949654172 H 10.195417458 1.783978294 4.138905762 C 1.961011530 2.825172599 0.865425662 C 3.299910633 2.153323214 0.667476548 H 2.834429374 1.383258800 11.548585833 H 4.031622174 2.889767329 0.314349069 H 3.650692484 1.663109853 1.584328863 C 10.348090424 2.854638993 2.260601838 Cu 5.090369530 2.411119950 5.877678117 O 6.813833173 3.403416538 5.961535817 O 4.345648248 3.374660168 7.447647257 C 6.171403434 0.091929129 7.718308847 H 6.519884073 0.938103641 8.308069654 C 4.105011594 0.187433151 9.153054051 H 3.428646911 4.272467364 9.601110917 H 3.493068561 0.997908785 8.729965349 H 4.755341868 0.627168447 9.919097801 C 7.051584688 4.407937607 6.743282295 C 8.390359758 0.257798711 6.544469589 H 8.274525728 1.028317661 5.767825438 H 9.122027184 4.343244088 6.191690419 H 8.741140335 0.748012548 7.461382288 C 4.907902052 4.378711348 8.040553761 O 3.366905887 1.418823361 5.793820416 O 5.835090803 1.447579731 4.307708987 C 4.009335616 4.730310771 4.037047386 H 3.660854978 3.884136259 3.447286580 C 6.075727467 4.634806749 2.602302193 H 6.752092139 0.549772535 2.154245317 H 6.687670489 3.824331114 3.025390884 H 5.425397182 4.195071452 1.836258443 C 3.129154362 0.414302292 5.012073948 C 1.790379292 4.564441189 5.210886644 H 1.906213322 3.793922238 5.987530795 H 1.058711867 0.478995812 5.563665824 H 1.439598715 4.074227351 4.293973955 C 5.272837009 0.443528551 3.714802483 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.46863, renormalised to 178.00000 total cpu time spent up to now is 3768.9 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 total cpu time spent up to now is 3819.3 secs total energy = -693.87177367 Ry Harris-Foulkes estimate = -692.19767559 Ry estimated scf accuracy < 0.01681338 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.45E-06, avg # of iterations = 4.6 total cpu time spent up to now is 3862.1 secs total energy = -693.88190087 Ry Harris-Foulkes estimate = -693.91206837 Ry estimated scf accuracy < 0.09486568 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.32 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.45E-06, avg # of iterations = 4.0 total cpu time spent up to now is 3892.3 secs total energy = -693.89047932 Ry Harris-Foulkes estimate = -693.89151792 Ry estimated scf accuracy < 0.00616026 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.46E-06, avg # of iterations = 1.2 total cpu time spent up to now is 3909.6 secs total energy = -693.88940351 Ry Harris-Foulkes estimate = -693.89065411 Ry estimated scf accuracy < 0.00378099 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.12E-06, avg # of iterations = 2.8 total cpu time spent up to now is 3931.8 secs total energy = -693.88972058 Ry Harris-Foulkes estimate = -693.88984867 Ry estimated scf accuracy < 0.00024798 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 4.0 total cpu time spent up to now is 3965.8 secs total energy = -693.88982071 Ry Harris-Foulkes estimate = -693.88983487 Ry estimated scf accuracy < 0.00005228 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.94E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3986.4 secs total energy = -693.88982014 Ry Harris-Foulkes estimate = -693.88982415 Ry estimated scf accuracy < 0.00001118 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.28E-09, avg # of iterations = 4.0 total cpu time spent up to now is 4014.3 secs total energy = -693.88982253 Ry Harris-Foulkes estimate = -693.88982267 Ry estimated scf accuracy < 0.00000038 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.12E-10, avg # of iterations = 4.8 total cpu time spent up to now is 4048.8 secs total energy = -693.88982258 Ry Harris-Foulkes estimate = -693.88982272 Ry estimated scf accuracy < 0.00000038 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 10 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.12E-10, avg # of iterations = 4.0 total cpu time spent up to now is 4072.6 secs total energy = -693.88982261 Ry Harris-Foulkes estimate = -693.88982264 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 11 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.31E-11, avg # of iterations = 3.0 Magnetic moment per site: atom: 1 charge: 8.5120 magn: 0.6246 constr: 0.0000 atom: 2 charge: 3.3959 magn: 0.0631 constr: 0.0000 atom: 3 charge: 3.3980 magn: 0.0632 constr: 0.0000 atom: 4 charge: 0.6238 magn: 0.0014 constr: 0.0000 atom: 5 charge: 0.4254 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6204 magn: 0.0022 constr: 0.0000 atom: 7 charge: 0.4286 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.4092 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4265 magn: 0.0003 constr: 0.0000 atom: 10 charge: 0.5957 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6198 magn: 0.0022 constr: 0.0000 atom: 12 charge: 0.4098 magn: -0.0002 constr: 0.0000 atom: 13 charge: 0.4303 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.4273 magn: 0.0003 constr: 0.0000 atom: 15 charge: 0.5939 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.3959 magn: 0.0631 constr: 0.0000 atom: 17 charge: 3.3980 magn: 0.0632 constr: 0.0000 atom: 18 charge: 0.6238 magn: 0.0014 constr: 0.0000 atom: 19 charge: 0.4254 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6204 magn: 0.0022 constr: 0.0000 atom: 21 charge: 0.4286 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.4092 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4265 magn: 0.0003 constr: 0.0000 atom: 24 charge: 0.5957 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6198 magn: 0.0022 constr: 0.0000 atom: 26 charge: 0.4098 magn: -0.0002 constr: 0.0000 atom: 27 charge: 0.4303 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.4273 magn: 0.0003 constr: 0.0000 atom: 29 charge: 0.5939 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5116 magn: 0.6247 constr: 0.0000 atom: 31 charge: 3.3957 magn: 0.0631 constr: 0.0000 atom: 32 charge: 3.3976 magn: 0.0632 constr: 0.0000 atom: 33 charge: 0.6233 magn: 0.0014 constr: 0.0000 atom: 34 charge: 0.4254 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6218 magn: 0.0022 constr: 0.0000 atom: 36 charge: 0.4289 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.4089 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4264 magn: 0.0003 constr: 0.0000 atom: 39 charge: 0.5946 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6195 magn: 0.0022 constr: 0.0000 atom: 41 charge: 0.4097 magn: -0.0002 constr: 0.0000 atom: 42 charge: 0.4297 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.4268 magn: 0.0003 constr: 0.0000 atom: 44 charge: 0.5953 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.3957 magn: 0.0631 constr: 0.0000 atom: 46 charge: 3.3976 magn: 0.0632 constr: 0.0000 atom: 47 charge: 0.6233 magn: 0.0014 constr: 0.0000 atom: 48 charge: 0.4254 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6218 magn: 0.0022 constr: 0.0000 atom: 50 charge: 0.4289 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.4089 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4264 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.5946 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6195 magn: 0.0022 constr: 0.0000 atom: 55 charge: 0.4097 magn: -0.0002 constr: 0.0000 atom: 56 charge: 0.4297 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.4268 magn: 0.0003 constr: 0.0000 atom: 58 charge: 0.5953 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 4099.6 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1618 0.3565 0.1523 ( 53262 PWs) bands (ev): -19.9707 -19.9677 -19.8163 -19.8144 -19.5841 -19.5812 -19.4932 -19.4908 -13.5354 -13.5179 -13.4526 -13.4195 -12.5727 -12.4959 -12.4771 -12.4431 -11.4271 -11.3175 -11.2879 -11.2775 -8.5637 -8.4892 -8.3947 -8.3623 -7.6726 -7.6319 -6.7072 -6.6698 -6.3520 -6.3403 -6.3107 -6.3025 -5.8642 -5.8253 -5.7283 -5.7073 -5.2760 -5.2052 -4.8513 -4.7806 -4.7100 -4.7031 -4.4753 -4.4051 -4.3569 -4.2615 -4.1679 -4.1358 -4.0899 -4.0436 -3.9730 -3.9238 -3.8458 -3.7441 -3.6080 -3.4806 -3.4727 -3.4295 -3.4052 -3.2522 -3.1467 -3.0968 -2.9683 -2.9405 -2.8782 -2.8626 -2.5609 -2.5498 -2.4830 -2.4772 -2.3633 -2.3164 -1.4615 -1.4569 -1.3788 -1.3736 -1.2515 -1.2455 -1.2070 -1.1946 -0.8718 -0.8475 -0.5064 -0.3937 -0.0930 -0.0891 0.4188 0.4266 0.7753 0.7872 k = 0.1673 0.3565-0.4374 ( 53271 PWs) bands (ev): -19.9702 -19.9683 -19.8164 -19.8143 -19.5839 -19.5813 -19.4931 -19.4908 -13.5409 -13.5126 -13.4461 -13.4260 -12.5440 -12.5258 -12.4808 -12.4403 -11.3943 -11.3353 -11.3034 -11.2756 -8.5303 -8.4811 -8.4279 -8.3743 -7.6560 -7.6432 -6.7087 -6.6711 -6.3495 -6.3446 -6.3079 -6.3030 -5.8590 -5.8184 -5.7355 -5.7163 -5.2844 -5.1925 -4.8219 -4.7883 -4.7430 -4.6952 -4.4616 -4.4172 -4.3100 -4.2429 -4.2030 -4.1754 -4.0849 -4.0459 -3.9484 -3.9167 -3.8301 -3.8064 -3.5992 -3.5139 -3.4677 -3.4348 -3.3142 -3.3001 -3.1468 -3.0775 -2.9697 -2.9534 -2.8731 -2.8677 -2.5602 -2.5489 -2.4858 -2.4815 -2.3498 -2.3207 -1.4618 -1.4581 -1.3785 -1.3745 -1.2574 -1.2450 -1.2058 -1.1937 -0.8644 -0.8562 -0.4814 -0.4139 -0.0952 -0.0851 0.4161 0.4282 0.7725 0.7870 k = 0.1646 0.3565-0.1425 ( 53240 PWs) bands (ev): -19.9707 -19.9678 -19.8165 -19.8142 -19.5838 -19.5815 -19.4932 -19.4908 -13.5448 -13.4895 -13.4786 -13.4128 -12.5631 -12.4989 -12.4698 -12.4591 -11.3985 -11.3296 -11.2997 -11.2808 -8.5367 -8.4778 -8.4023 -8.3968 -7.6755 -7.6248 -6.7259 -6.6504 -6.3506 -6.3423 -6.3125 -6.3002 -5.8485 -5.8274 -5.7455 -5.7071 -5.3120 -5.1365 -4.8710 -4.8500 -4.6838 -4.6298 -4.5005 -4.4324 -4.3694 -4.2254 -4.1810 -4.1496 -4.0627 -4.0512 -3.9829 -3.8921 -3.8624 -3.7633 -3.5972 -3.5042 -3.4614 -3.4415 -3.3834 -3.2470 -3.1397 -3.1058 -2.9696 -2.9397 -2.8819 -2.8598 -2.5588 -2.5529 -2.4817 -2.4808 -2.3541 -2.3230 -1.4629 -1.4555 -1.3807 -1.3716 -1.2477 -1.2443 -1.2087 -1.1979 -0.8707 -0.8521 -0.4703 -0.4245 -0.0986 -0.0851 0.4158 0.4329 0.7742 0.7848 k = 0.1618-1.0695 0.1523 ( 53194 PWs) bands (ev): -19.9097 -19.9078 -19.8613 -19.8594 -19.5334 -19.5332 -19.5309 -19.5306 -13.5751 -13.5751 -13.4587 -13.4587 -12.5571 -12.5569 -12.4830 -12.4827 -11.3325 -11.3325 -11.2773 -11.2773 -8.4758 -8.4757 -8.3704 -8.3702 -7.5419 -7.5413 -6.6174 -6.6170 -6.3301 -6.3297 -6.2380 -6.2370 -5.9065 -5.9062 -5.7793 -5.7790 -5.3874 -5.3870 -4.9689 -4.9686 -4.8927 -4.8922 -4.6745 -4.6741 -4.3551 -4.3548 -4.2083 -4.2082 -4.1222 -4.1216 -4.0360 -4.0358 -3.7827 -3.7825 -3.5525 -3.5516 -3.4980 -3.4977 -3.3401 -3.3399 -2.9875 -2.9875 -2.9339 -2.9337 -2.7531 -2.7525 -2.4514 -2.4513 -2.3895 -2.3892 -2.2514 -2.2511 -1.5322 -1.5317 -1.3564 -1.3555 -1.2317 -1.2307 -1.1358 -1.1351 -0.7449 -0.7440 -0.4064 -0.4058 0.2763 0.2767 0.4289 0.4295 0.8001 0.8013 k = 0.1673-1.0695-0.4373 ( 53170 PWs) bands (ev): -19.9097 -19.9078 -19.8613 -19.8594 -19.5333 -19.5331 -19.5310 -19.5307 -13.5753 -13.5753 -13.4586 -13.4586 -12.5526 -12.5524 -12.4877 -12.4874 -11.3273 -11.3273 -11.2822 -11.2822 -8.4717 -8.4715 -8.3746 -8.3744 -7.5453 -7.5447 -6.6079 -6.6075 -6.3308 -6.3305 -6.2371 -6.2361 -5.8901 -5.8898 -5.8040 -5.8037 -5.3773 -5.3768 -4.9729 -4.9724 -4.9284 -4.9278 -4.6650 -4.6645 -4.3337 -4.3330 -4.2222 -4.2216 -4.0997 -4.0991 -3.9894 -3.9890 -3.8407 -3.8404 -3.5570 -3.5562 -3.5047 -3.5044 -3.3195 -3.3193 -2.9866 -2.9866 -2.9501 -2.9500 -2.7497 -2.7491 -2.4523 -2.4522 -2.3547 -2.3541 -2.2799 -2.2792 -1.5332 -1.5327 -1.3561 -1.3552 -1.2319 -1.2309 -1.1340 -1.1334 -0.7447 -0.7437 -0.4082 -0.4075 0.2782 0.2785 0.4228 0.4234 0.8039 0.8051 k = 0.1645-1.0695-0.1425 ( 53228 PWs) bands (ev): -19.9097 -19.9078 -19.8613 -19.8595 -19.5333 -19.5331 -19.5310 -19.5307 -13.5749 -13.5749 -13.4590 -13.4590 -12.5535 -12.5532 -12.4868 -12.4866 -11.3282 -11.3281 -11.2814 -11.2814 -8.4736 -8.4735 -8.3730 -8.3727 -7.5420 -7.5414 -6.6154 -6.6149 -6.3303 -6.3299 -6.2377 -6.2367 -5.8940 -5.8936 -5.7959 -5.7955 -5.3954 -5.3950 -4.9558 -4.9554 -4.8920 -4.8914 -4.6689 -4.6686 -4.3831 -4.3827 -4.1890 -4.1887 -4.1213 -4.1207 -4.0054 -4.0053 -3.8327 -3.8325 -3.5506 -3.5498 -3.4706 -3.4702 -3.3505 -3.3502 -2.9792 -2.9791 -2.9498 -2.9496 -2.7527 -2.7521 -2.4501 -2.4500 -2.3644 -2.3641 -2.2728 -2.2724 -1.5302 -1.5297 -1.3559 -1.3550 -1.2329 -1.2319 -1.1361 -1.1354 -0.7447 -0.7438 -0.4063 -0.4056 0.2739 0.2742 0.4304 0.4310 0.8011 0.8023 k =-0.4909 0.3565 0.1327 ( 53219 PWs) bands (ev): -19.9701 -19.9683 -19.8164 -19.8143 -19.5840 -19.5813 -19.4931 -19.4908 -13.5407 -13.5123 -13.4465 -13.4264 -12.5532 -12.5311 -12.4696 -12.4345 -11.3595 -11.3420 -11.3136 -11.2987 -8.5564 -8.4812 -8.3964 -8.3698 -7.6562 -7.6439 -6.7094 -6.6710 -6.3484 -6.3447 -6.3098 -6.3054 -5.8515 -5.8094 -5.7388 -5.7321 -5.2839 -5.1886 -4.8225 -4.7919 -4.7429 -4.6773 -4.4993 -4.4504 -4.3315 -4.2622 -4.1641 -4.1145 -4.0740 -4.0582 -3.9651 -3.9300 -3.8725 -3.7665 -3.5197 -3.4876 -3.4666 -3.4359 -3.3497 -3.3370 -3.1469 -3.0974 -2.9688 -2.9575 -2.8683 -2.8616 -2.5599 -2.5557 -2.4818 -2.4793 -2.3434 -2.3126 -1.4613 -1.4582 -1.3789 -1.3751 -1.2483 -1.2452 -1.2022 -1.1994 -0.8634 -0.8567 -0.4915 -0.4247 -0.0960 -0.0856 0.4152 0.4291 0.7776 0.7905 k =-0.4855 0.3565-0.4569 ( 53244 PWs) bands (ev): -19.9701 -19.9683 -19.8167 -19.8140 -19.5844 -19.5809 -19.4931 -19.4908 -13.5518 -13.4807 -13.4738 -13.4194 -12.5630 -12.5183 -12.4882 -12.4170 -11.3809 -11.3651 -11.2886 -11.2803 -8.5941 -8.4604 -8.3807 -8.3658 -7.6616 -7.6381 -6.7313 -6.6554 -6.3503 -6.3431 -6.3116 -6.3025 -5.8734 -5.7928 -5.7360 -5.7276 -5.3197 -5.1168 -4.8578 -4.8434 -4.6897 -4.6707 -4.5070 -4.4835 -4.3326 -4.2132 -4.1426 -4.1317 -4.0841 -4.0671 -3.9566 -3.9273 -3.9202 -3.7103 -3.5314 -3.4899 -3.4626 -3.4413 -3.3634 -3.3313 -3.1635 -3.0683 -2.9804 -2.9637 -2.8654 -2.8568 -2.5579 -2.5492 -2.4877 -2.4826 -2.3565 -2.2966 -1.4633 -1.4573 -1.3808 -1.3734 -1.2553 -1.2535 -1.1959 -1.1934 -0.8650 -0.8508 -0.5272 -0.3927 -0.0999 -0.0812 0.4109 0.4331 0.7728 0.7949 k =-0.4910-1.0695 0.1328 ( 53184 PWs) bands (ev): -19.9097 -19.9078 -19.8613 -19.8594 -19.5334 -19.5330 -19.5310 -19.5307 -13.5772 -13.5772 -13.4566 -13.4565 -12.5428 -12.5425 -12.4981 -12.4978 -11.3133 -11.3133 -11.2959 -11.2959 -8.4446 -8.4445 -8.4034 -8.4031 -7.5461 -7.5455 -6.6108 -6.6103 -6.3268 -6.3265 -6.2368 -6.2357 -5.9041 -5.9037 -5.7804 -5.7800 -5.3884 -5.3878 -4.9612 -4.9610 -4.8819 -4.8815 -4.7122 -4.7119 -4.3038 -4.3031 -4.2576 -4.2570 -4.1257 -4.1253 -3.9869 -3.9866 -3.8376 -3.8376 -3.5617 -3.5609 -3.5045 -3.5042 -3.3214 -3.3210 -2.9540 -2.9538 -2.9196 -2.9194 -2.7756 -2.7749 -2.4527 -2.4525 -2.3693 -2.3687 -2.2844 -2.2837 -1.5293 -1.5288 -1.3554 -1.3544 -1.2335 -1.2325 -1.1375 -1.1369 -0.7439 -0.7430 -0.3966 -0.3960 0.2764 0.2767 0.4309 0.4315 0.7952 0.7964 k =-0.4855-1.0695-0.4569 ( 53192 PWs) bands (ev): -19.9097 -19.9078 -19.8613 -19.8594 -19.5334 -19.5331 -19.5309 -19.5306 -13.5778 -13.5778 -13.4559 -13.4558 -12.5469 -12.5467 -12.4938 -12.4936 -11.3205 -11.3205 -11.2889 -11.2889 -8.4457 -8.4456 -8.4018 -8.4015 -7.5498 -7.5492 -6.6021 -6.6016 -6.3275 -6.3272 -6.2362 -6.2352 -5.9115 -5.9113 -5.7722 -5.7721 -5.3948 -5.3943 -4.9619 -4.9614 -4.9100 -4.9094 -4.6743 -4.6740 -4.3324 -4.3315 -4.2473 -4.2467 -4.1062 -4.1059 -4.0209 -4.0206 -3.7945 -3.7945 -3.5672 -3.5671 -3.5276 -3.5270 -3.3086 -3.3085 -2.9755 -2.9755 -2.9019 -2.9017 -2.7666 -2.7660 -2.4538 -2.4537 -2.3923 -2.3917 -2.2664 -2.2658 -1.5311 -1.5306 -1.3560 -1.3551 -1.2359 -1.2349 -1.1333 -1.1326 -0.7448 -0.7438 -0.3968 -0.3962 0.2756 0.2759 0.4285 0.4290 0.7966 0.7978 k =-0.1618 0.3565-0.1523 ( 53262 PWs) bands (ev): -19.9707 -19.9677 -19.8163 -19.8144 -19.5841 -19.5812 -19.4931 -19.4908 -13.5354 -13.5180 -13.4526 -13.4195 -12.5727 -12.4957 -12.4771 -12.4431 -11.4271 -11.3175 -11.2879 -11.2775 -8.5637 -8.4892 -8.3948 -8.3622 -7.6725 -7.6320 -6.7073 -6.6697 -6.3520 -6.3403 -6.3109 -6.3023 -5.8639 -5.8257 -5.7284 -5.7071 -5.2762 -5.2050 -4.8515 -4.7806 -4.7103 -4.7028 -4.4751 -4.4056 -4.3570 -4.2611 -4.1675 -4.1365 -4.0893 -4.0440 -3.9729 -3.9239 -3.8455 -3.7441 -3.6079 -3.4807 -3.4731 -3.4292 -3.4052 -3.2523 -3.1467 -3.0968 -2.9679 -2.9407 -2.8784 -2.8625 -2.5614 -2.5495 -2.4829 -2.4772 -2.3630 -2.3168 -1.4614 -1.4570 -1.3790 -1.3734 -1.2521 -1.2446 -1.2072 -1.1946 -0.8717 -0.8476 -0.5064 -0.3937 -0.0929 -0.0891 0.4189 0.4265 0.7764 0.7861 k =-0.1673 0.3565 0.4373 ( 53271 PWs) bands (ev): -19.9701 -19.9683 -19.8164 -19.8143 -19.5839 -19.5813 -19.4931 -19.4909 -13.5409 -13.5126 -13.4461 -13.4260 -12.5440 -12.5257 -12.4808 -12.4403 -11.3943 -11.3353 -11.3034 -11.2756 -8.5302 -8.4810 -8.4282 -8.3741 -7.6558 -7.6435 -6.7087 -6.6711 -6.3497 -6.3444 -6.3083 -6.3026 -5.8589 -5.8185 -5.7358 -5.7160 -5.2843 -5.1926 -4.8219 -4.7883 -4.7429 -4.6951 -4.4616 -4.4175 -4.3098 -4.2429 -4.2025 -4.1754 -4.0850 -4.0465 -3.9483 -3.9163 -3.8300 -3.8067 -3.5990 -3.5142 -3.4672 -3.4354 -3.3142 -3.3000 -3.1467 -3.0776 -2.9695 -2.9535 -2.8730 -2.8678 -2.5611 -2.5480 -2.4858 -2.4815 -2.3494 -2.3211 -1.4617 -1.4583 -1.3785 -1.3745 -1.2581 -1.2440 -1.2063 -1.1936 -0.8639 -0.8567 -0.4814 -0.4138 -0.0952 -0.0850 0.4163 0.4280 0.7731 0.7864 k =-0.1646 0.3565 0.1425 ( 53240 PWs) bands (ev): -19.9707 -19.9678 -19.8165 -19.8142 -19.5838 -19.5815 -19.4932 -19.4908 -13.5448 -13.4895 -13.4786 -13.4128 -12.5631 -12.4988 -12.4698 -12.4591 -11.3985 -11.3296 -11.2997 -11.2808 -8.5366 -8.4779 -8.4022 -8.3967 -7.6755 -7.6248 -6.7259 -6.6504 -6.3508 -6.3421 -6.3126 -6.3001 -5.8483 -5.8275 -5.7454 -5.7072 -5.3120 -5.1365 -4.8712 -4.8499 -4.6837 -4.6301 -4.5005 -4.4324 -4.3694 -4.2252 -4.1813 -4.1490 -4.0632 -4.0510 -3.9830 -3.8922 -3.8620 -3.7634 -3.5971 -3.5045 -3.4605 -3.4424 -3.3833 -3.2470 -3.1395 -3.1059 -2.9693 -2.9399 -2.8822 -2.8595 -2.5585 -2.5534 -2.4816 -2.4807 -2.3535 -2.3236 -1.4629 -1.4555 -1.3808 -1.3715 -1.2478 -1.2442 -1.2087 -1.1979 -0.8705 -0.8523 -0.4705 -0.4243 -0.0986 -0.0851 0.4157 0.4330 0.7746 0.7844 k = 0.4909 0.3565-0.1327 ( 53219 PWs) bands (ev): -19.9701 -19.9683 -19.8164 -19.8143 -19.5840 -19.5813 -19.4931 -19.4908 -13.5407 -13.5123 -13.4465 -13.4264 -12.5532 -12.5310 -12.4697 -12.4344 -11.3595 -11.3420 -11.3136 -11.2987 -8.5565 -8.4812 -8.3961 -8.3700 -7.6563 -7.6439 -6.7094 -6.6710 -6.3484 -6.3448 -6.3100 -6.3052 -5.8513 -5.8097 -5.7387 -5.7321 -5.2837 -5.1887 -4.8223 -4.7919 -4.7433 -4.6769 -4.4991 -4.4506 -4.3318 -4.2620 -4.1638 -4.1151 -4.0742 -4.0576 -3.9648 -3.9303 -3.8726 -3.7664 -3.5197 -3.4880 -3.4664 -3.4357 -3.3497 -3.3369 -3.1469 -3.0973 -2.9691 -2.9573 -2.8688 -2.8612 -2.5591 -2.5566 -2.4817 -2.4792 -2.3434 -2.3126 -1.4612 -1.4582 -1.3790 -1.3751 -1.2475 -1.2460 -1.2018 -1.1997 -0.8636 -0.8564 -0.4915 -0.4246 -0.0960 -0.0856 0.4155 0.4288 0.7781 0.7900 ------ SPIN DOWN ---------- k = 0.1618 0.3565 0.1523 ( 53262 PWs) bands (ev): -19.8572 -19.8541 -19.7038 -19.7019 -19.4653 -19.4624 -19.3689 -19.3665 -13.5067 -13.4897 -13.4242 -13.3911 -12.5421 -12.4655 -12.4446 -12.4113 -11.4116 -11.3015 -11.2717 -11.2607 -8.5415 -8.4641 -8.3608 -8.3305 -7.5666 -7.5248 -6.6330 -6.5944 -6.2408 -6.2304 -5.9455 -5.9317 -5.8198 -5.7806 -5.6888 -5.6712 -5.2601 -5.1886 -4.8282 -4.7651 -4.6941 -4.6888 -4.4463 -4.3841 -4.3097 -4.2308 -4.0923 -4.0660 -4.0341 -3.9933 -3.9420 -3.8930 -3.8224 -3.7290 -3.4798 -3.4273 -3.3811 -3.3764 -3.3311 -3.2039 -3.0861 -3.0256 -2.9257 -2.8944 -2.7588 -2.7214 -2.5083 -2.4890 -2.2150 -2.2105 -1.0809 -1.0626 -1.0419 -1.0290 -0.9877 -0.9738 -0.9257 -0.9243 -0.7464 -0.7424 -0.6087 -0.5913 -0.2942 -0.1863 0.0384 0.0409 0.5610 0.5663 2.4239 2.4313 k = 0.1673 0.3565-0.4374 ( 53271 PWs) bands (ev): -19.8566 -19.8547 -19.7039 -19.7018 -19.4652 -19.4625 -19.3689 -19.3666 -13.5125 -13.4841 -13.4177 -13.3977 -12.5140 -12.4940 -12.4495 -12.4084 -11.3786 -11.3189 -11.2873 -11.2592 -8.5100 -8.4586 -8.3913 -8.3402 -7.5497 -7.5366 -6.6347 -6.5956 -6.2373 -6.2353 -5.9402 -5.9339 -5.8111 -5.7744 -5.6984 -5.6812 -5.2682 -5.1754 -4.8011 -4.7739 -4.7242 -4.6822 -4.4336 -4.4023 -4.2706 -4.2089 -4.1179 -4.1002 -4.0255 -3.9867 -3.9249 -3.8917 -3.8168 -3.7907 -3.4728 -3.4206 -3.3894 -3.3720 -3.2752 -3.2343 -3.0954 -3.0291 -2.9203 -2.8896 -2.7460 -2.7366 -2.5030 -2.4903 -2.2131 -2.2128 -1.0753 -1.0694 -1.0378 -1.0336 -0.9835 -0.9805 -0.9294 -0.9212 -0.7453 -0.7412 -0.6049 -0.5982 -0.2712 -0.2055 0.0351 0.0438 0.5580 0.5683 2.4215 2.4325 k = 0.1646 0.3565-0.1425 ( 53240 PWs) bands (ev): -19.8572 -19.8541 -19.7040 -19.7016 -19.4650 -19.4627 -19.3689 -19.3665 -13.5163 -13.4614 -13.4500 -13.3844 -12.5324 -12.4678 -12.4394 -12.4262 -11.3827 -11.3134 -11.2836 -11.2643 -8.5140 -8.4574 -8.3679 -8.3609 -7.5698 -7.5174 -6.6525 -6.5742 -6.2398 -6.2312 -5.9506 -5.9304 -5.7970 -5.7803 -5.7097 -5.6735 -5.2964 -5.1194 -4.8493 -4.8306 -4.6705 -4.6133 -4.4849 -4.4104 -4.3182 -4.1888 -4.1128 -4.0607 -4.0115 -3.9968 -3.9574 -3.8685 -3.8390 -3.7513 -3.4521 -3.4200 -3.4121 -3.3832 -3.2977 -3.2167 -3.0773 -3.0433 -2.9255 -2.8897 -2.7542 -2.7263 -2.5027 -2.4922 -2.2156 -2.2113 -1.0788 -1.0606 -1.0404 -1.0327 -0.9887 -0.9719 -0.9290 -0.9234 -0.7479 -0.7407 -0.6086 -0.5943 -0.2596 -0.2172 0.0336 0.0444 0.5565 0.5713 2.4232 2.4309 k = 0.1618-1.0695 0.1523 ( 53194 PWs) bands (ev): -19.7945 -19.7926 -19.7498 -19.7479 -19.4135 -19.4113 -19.4094 -19.4072 -13.5474 -13.5474 -13.4310 -13.4309 -12.5289 -12.5287 -12.4493 -12.4491 -11.3168 -11.3168 -11.2609 -11.2608 -8.4558 -8.4556 -8.3354 -8.3351 -7.4300 -7.4294 -6.5393 -6.5389 -6.1556 -6.1546 -5.9251 -5.9245 -5.8654 -5.8652 -5.7437 -5.7435 -5.3715 -5.3711 -4.9509 -4.9506 -4.8696 -4.8691 -4.6491 -4.6488 -4.3062 -4.3057 -4.1276 -4.1272 -4.0750 -4.0745 -4.0167 -4.0165 -3.7703 -3.7700 -3.5053 -3.5045 -3.3948 -3.3946 -3.2661 -3.2660 -2.9576 -2.9576 -2.8664 -2.8663 -2.6469 -2.6463 -2.2459 -2.2451 -2.1678 -2.1677 -1.1032 -1.1029 -1.0376 -1.0367 -0.9510 -0.9503 -0.9164 -0.9149 -0.7201 -0.7192 -0.3640 -0.3631 -0.1995 -0.1988 0.3091 0.3094 0.5990 0.5998 2.4339 2.4357 k = 0.1673-1.0695-0.4373 ( 53170 PWs) bands (ev): -19.7945 -19.7926 -19.7498 -19.7479 -19.4134 -19.4112 -19.4095 -19.4072 -13.5476 -13.5476 -13.4309 -13.4308 -12.5246 -12.5243 -12.4539 -12.4537 -11.3115 -11.3114 -11.2659 -11.2659 -8.4519 -8.4518 -8.3392 -8.3389 -7.4336 -7.4330 -6.5293 -6.5289 -6.1545 -6.1535 -5.9265 -5.9259 -5.8469 -5.8467 -5.7705 -5.7702 -5.3648 -5.3644 -4.9554 -4.9550 -4.8963 -4.8957 -4.6398 -4.6394 -4.3032 -4.3024 -4.1228 -4.1222 -4.0551 -4.0547 -3.9716 -3.9712 -3.8300 -3.8297 -3.5099 -3.5090 -3.3674 -3.3674 -3.2822 -3.2820 -2.9528 -2.9527 -2.8856 -2.8855 -2.6344 -2.6339 -2.2454 -2.2446 -2.1690 -2.1690 -1.1146 -1.1141 -1.0267 -1.0259 -0.9506 -0.9499 -0.9159 -0.9144 -0.7200 -0.7191 -0.3635 -0.3626 -0.2013 -0.2005 0.3108 0.3112 0.5961 0.5968 2.4351 2.4369 k = 0.1645-1.0695-0.1425 ( 53228 PWs) bands (ev): -19.7945 -19.7926 -19.7498 -19.7479 -19.4134 -19.4112 -19.4095 -19.4072 -13.5472 -13.5472 -13.4313 -13.4313 -12.5254 -12.5252 -12.4530 -12.4528 -11.3123 -11.3123 -11.2651 -11.2650 -8.4540 -8.4538 -8.3375 -8.3372 -7.4302 -7.4296 -6.5370 -6.5366 -6.1554 -6.1544 -5.9248 -5.9242 -5.8509 -5.8506 -5.7627 -5.7623 -5.3804 -5.3799 -4.9363 -4.9358 -4.8732 -4.8726 -4.6400 -4.6397 -4.3284 -4.3279 -4.1183 -4.1181 -4.0651 -4.0648 -3.9896 -3.9895 -3.8210 -3.8208 -3.5050 -3.5041 -3.3452 -3.3451 -3.2979 -3.2978 -2.9559 -2.9558 -2.8723 -2.8722 -2.6439 -2.6433 -2.2441 -2.2434 -2.1687 -2.1686 -1.1063 -1.1059 -1.0323 -1.0315 -0.9539 -0.9532 -0.9160 -0.9144 -0.7202 -0.7193 -0.3640 -0.3631 -0.1988 -0.1980 0.3081 0.3084 0.5994 0.6002 2.4347 2.4365 k =-0.4909 0.3565 0.1327 ( 53219 PWs) bands (ev): -19.8565 -19.8547 -19.7039 -19.7018 -19.4652 -19.4625 -19.3688 -19.3665 -13.5124 -13.4839 -13.4180 -13.3980 -12.5232 -12.4999 -12.4378 -12.4023 -11.3432 -11.3263 -11.2971 -11.2826 -8.5343 -8.4602 -8.3598 -8.3358 -7.5501 -7.5374 -6.6352 -6.5952 -6.2367 -6.2353 -5.9444 -5.9369 -5.8059 -5.7638 -5.7030 -5.6960 -5.2672 -5.1706 -4.8039 -4.7751 -4.7206 -4.6624 -4.4627 -4.4323 -4.2918 -4.2193 -4.0929 -4.0394 -4.0175 -4.0088 -3.9394 -3.9002 -3.8541 -3.7516 -3.4298 -3.4040 -3.3742 -3.3392 -3.2957 -3.2742 -3.0927 -3.0468 -2.9250 -2.9112 -2.7407 -2.7329 -2.5015 -2.4923 -2.2116 -2.2107 -1.0667 -1.0647 -1.0395 -1.0359 -0.9796 -0.9760 -0.9294 -0.9226 -0.7457 -0.7414 -0.6030 -0.5978 -0.2803 -0.2166 0.0356 0.0442 0.5587 0.5696 2.4217 2.4332 k =-0.4855 0.3565-0.4569 ( 53244 PWs) bands (ev): -19.8565 -19.8547 -19.7042 -19.7015 -19.4657 -19.4621 -19.3688 -19.3665 -13.5235 -13.4525 -13.4450 -13.3911 -12.5336 -12.4858 -12.4571 -12.3848 -11.3648 -11.3497 -11.2720 -11.2640 -8.5719 -8.4377 -8.3455 -8.3324 -7.5556 -7.5312 -6.6579 -6.5790 -6.2380 -6.2352 -5.9418 -5.9363 -5.8262 -5.7483 -5.6992 -5.6933 -5.3042 -5.0984 -4.8433 -4.8204 -4.6660 -4.6575 -4.4818 -4.4550 -4.2959 -4.1735 -4.0650 -4.0454 -4.0396 -4.0124 -3.9267 -3.9079 -3.9020 -3.6946 -3.4385 -3.4227 -3.3714 -3.3599 -3.2864 -3.2615 -3.1100 -3.0213 -2.9320 -2.9104 -2.7434 -2.7297 -2.5059 -2.4874 -2.2110 -2.2104 -1.0721 -1.0666 -1.0383 -1.0340 -0.9837 -0.9771 -0.9311 -0.9162 -0.7468 -0.7388 -0.6048 -0.5953 -0.3122 -0.1848 0.0310 0.0472 0.5541 0.5742 2.4173 2.4383 k =-0.4910-1.0695 0.1328 ( 53184 PWs) bands (ev): -19.7945 -19.7926 -19.7498 -19.7479 -19.4134 -19.4112 -19.4095 -19.4073 -13.5496 -13.5496 -13.4288 -13.4288 -12.5146 -12.5143 -12.4646 -12.4643 -11.2973 -11.2973 -11.2797 -11.2796 -8.4249 -8.4248 -8.3682 -8.3679 -7.4343 -7.4336 -6.5331 -6.5326 -6.1542 -6.1532 -5.9172 -5.9166 -5.8603 -5.8600 -5.7473 -5.7470 -5.3753 -5.3748 -4.9456 -4.9454 -4.8624 -4.8620 -4.6864 -4.6862 -4.2580 -4.2573 -4.1786 -4.1782 -4.0682 -4.0678 -3.9652 -3.9648 -3.8262 -3.8261 -3.5135 -3.5127 -3.3809 -3.3808 -3.2861 -3.2858 -2.9228 -2.9228 -2.8417 -2.8417 -2.6694 -2.6688 -2.2476 -2.2468 -2.1675 -2.1674 -1.1000 -1.0997 -1.0474 -1.0466 -0.9543 -0.9536 -0.9167 -0.9151 -0.7204 -0.7194 -0.3631 -0.3623 -0.1908 -0.1901 0.3093 0.3097 0.5995 0.6003 2.4339 2.4357 k =-0.4855-1.0695-0.4569 ( 53192 PWs) bands (ev): -19.7945 -19.7926 -19.7498 -19.7479 -19.4135 -19.4113 -19.4094 -19.4072 -13.5502 -13.5502 -13.4281 -13.4281 -12.5184 -12.5181 -12.4606 -12.4604 -11.3047 -11.3047 -11.2726 -11.2726 -8.4249 -8.4247 -8.3676 -8.3673 -7.4381 -7.4374 -6.5236 -6.5232 -6.1537 -6.1528 -5.9202 -5.9195 -5.8682 -5.8682 -5.7370 -5.7369 -5.3821 -5.3816 -4.9472 -4.9467 -4.8907 -4.8901 -4.6428 -4.6425 -4.2966 -4.2957 -4.1530 -4.1524 -4.0599 -4.0595 -4.0015 -4.0011 -3.7820 -3.7819 -3.5005 -3.4995 -3.4259 -3.4258 -3.2668 -3.2668 -2.9349 -2.9349 -2.8356 -2.8355 -2.6647 -2.6641 -2.2517 -2.2510 -2.1652 -2.1652 -1.0996 -1.0995 -1.0510 -1.0502 -0.9493 -0.9486 -0.9180 -0.9164 -0.7207 -0.7198 -0.3636 -0.3627 -0.1905 -0.1898 0.3100 0.3103 0.5972 0.5980 2.4335 2.4353 k =-0.1618 0.3565-0.1523 ( 53262 PWs) bands (ev): -19.8572 -19.8541 -19.7038 -19.7018 -19.4653 -19.4624 -19.3689 -19.3665 -13.5067 -13.4897 -13.4242 -13.3911 -12.5422 -12.4654 -12.4448 -12.4113 -11.4116 -11.3015 -11.2717 -11.2607 -8.5414 -8.4642 -8.3609 -8.3303 -7.5665 -7.5249 -6.6331 -6.5943 -6.2409 -6.2302 -5.9455 -5.9316 -5.8196 -5.7809 -5.6889 -5.6711 -5.2602 -5.1884 -4.8284 -4.7651 -4.6943 -4.6884 -4.4461 -4.3845 -4.3098 -4.2304 -4.0919 -4.0665 -4.0337 -3.9936 -3.9420 -3.8932 -3.8221 -3.7290 -3.4797 -3.4279 -3.3809 -3.3762 -3.3311 -3.2039 -3.0860 -3.0257 -2.9253 -2.8947 -2.7588 -2.7213 -2.5087 -2.4885 -2.2150 -2.2105 -1.0804 -1.0627 -1.0419 -1.0292 -0.9877 -0.9739 -0.9267 -0.9233 -0.7461 -0.7427 -0.6087 -0.5913 -0.2943 -0.1863 0.0384 0.0409 0.5611 0.5661 2.4254 2.4299 k =-0.1673 0.3565 0.4373 ( 53271 PWs) bands (ev): -19.8566 -19.8547 -19.7039 -19.7017 -19.4652 -19.4625 -19.3688 -19.3666 -13.5125 -13.4841 -13.4177 -13.3977 -12.5141 -12.4939 -12.4495 -12.4084 -11.3786 -11.3189 -11.2873 -11.2592 -8.5099 -8.4586 -8.3916 -8.3400 -7.5494 -7.5368 -6.6346 -6.5956 -6.2379 -6.2347 -5.9407 -5.9334 -5.8110 -5.7746 -5.6986 -5.6809 -5.2681 -5.1755 -4.8011 -4.7739 -4.7243 -4.6821 -4.4334 -4.4026 -4.2705 -4.2090 -4.1175 -4.1000 -4.0261 -3.9872 -3.9248 -3.8911 -3.8167 -3.7909 -3.4726 -3.4205 -3.3895 -3.3723 -3.2752 -3.2343 -3.0953 -3.0293 -2.9199 -2.8898 -2.7461 -2.7365 -2.5037 -2.4896 -2.2131 -2.2128 -1.0745 -1.0699 -1.0378 -1.0339 -0.9838 -0.9803 -0.9290 -0.9216 -0.7452 -0.7413 -0.6048 -0.5984 -0.2713 -0.2055 0.0349 0.0440 0.5581 0.5682 2.4219 2.4322 k =-0.1646 0.3565 0.1425 ( 53240 PWs) bands (ev): -19.8572 -19.8541 -19.7040 -19.7016 -19.4650 -19.4627 -19.3689 -19.3665 -13.5163 -13.4614 -13.4500 -13.3844 -12.5324 -12.4678 -12.4394 -12.4262 -11.3827 -11.3134 -11.2836 -11.2643 -8.5140 -8.4575 -8.3679 -8.3607 -7.5698 -7.5175 -6.6525 -6.5742 -6.2398 -6.2311 -5.9509 -5.9301 -5.7971 -5.7803 -5.7096 -5.6736 -5.2964 -5.1194 -4.8495 -4.8304 -4.6703 -4.6135 -4.4848 -4.4106 -4.3181 -4.1888 -4.1130 -4.0602 -4.0114 -3.9970 -3.9578 -3.8687 -3.8385 -3.7515 -3.4520 -3.4199 -3.4118 -3.3837 -3.2977 -3.2167 -3.0771 -3.0434 -2.9252 -2.8900 -2.7542 -2.7263 -2.5034 -2.4916 -2.2156 -2.2113 -1.0781 -1.0611 -1.0405 -1.0327 -0.9888 -0.9718 -0.9295 -0.9229 -0.7479 -0.7407 -0.6086 -0.5943 -0.2598 -0.2171 0.0336 0.0444 0.5564 0.5714 2.4234 2.4307 k = 0.4909 0.3565-0.1327 ( 53219 PWs) bands (ev): -19.8565 -19.8547 -19.7039 -19.7018 -19.4652 -19.4625 -19.3688 -19.3665 -13.5124 -13.4839 -13.4180 -13.3980 -12.5233 -12.4998 -12.4379 -12.4023 -11.3432 -11.3263 -11.2971 -11.2826 -8.5343 -8.4603 -8.3595 -8.3360 -7.5502 -7.5374 -6.6352 -6.5953 -6.2369 -6.2351 -5.9440 -5.9374 -5.8057 -5.7641 -5.7028 -5.6961 -5.2671 -5.1707 -4.8037 -4.7751 -4.7212 -4.6620 -4.4625 -4.4324 -4.2923 -4.2189 -4.0929 -4.0397 -4.0178 -4.0084 -3.9389 -3.9007 -3.8542 -3.7515 -3.4306 -3.4033 -3.3743 -3.3391 -3.2957 -3.2744 -3.0927 -3.0468 -2.9252 -2.9110 -2.7405 -2.7331 -2.5015 -2.4923 -2.2115 -2.2108 -1.0670 -1.0642 -1.0398 -1.0357 -0.9796 -0.9760 -0.9299 -0.9221 -0.7454 -0.7416 -0.6031 -0.5977 -0.2803 -0.2166 0.0354 0.0444 0.5590 0.5693 2.4222 2.4327 highest occupied, lowest unoccupied level (ev): 0.8051 2.4173 ! total energy = -693.88982262 Ry Harris-Foulkes estimate = -693.88982263 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -725.63552681 Ry hartree contribution = 435.18190882 Ry xc contribution = -174.40597157 Ry ewald contribution = -229.03023306 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00089598 -0.00059370 0.00024182 atom 3 type 3 force = -0.00025103 -0.00075101 0.00033510 atom 4 type 2 force = -0.00115544 -0.00060029 -0.00171266 atom 5 type 4 force = -0.00030852 -0.00096164 -0.00064837 atom 6 type 2 force = -0.00059146 -0.00127376 0.00174669 atom 7 type 4 force = -0.00059026 0.00156223 -0.00086907 atom 8 type 4 force = -0.00041901 0.00007245 0.00004345 atom 9 type 4 force = 0.00103239 -0.00067219 0.00085082 atom 10 type 2 force = 0.00107394 -0.00205459 0.00043285 atom 11 type 2 force = 0.00207638 -0.00140041 0.00036448 atom 12 type 4 force = -0.00011968 0.00027984 -0.00036155 atom 13 type 4 force = -0.00026625 0.00162086 -0.00066339 atom 14 type 4 force = 0.00021685 -0.00093008 0.00172765 atom 15 type 2 force = 0.00041954 -0.00203688 0.00081089 atom 16 type 3 force = -0.00089598 0.00059370 -0.00024182 atom 17 type 3 force = 0.00025103 0.00075101 -0.00033510 atom 18 type 2 force = 0.00115544 0.00060029 0.00171266 atom 19 type 4 force = 0.00030852 0.00096164 0.00064837 atom 20 type 2 force = 0.00059146 0.00127376 -0.00174669 atom 21 type 4 force = 0.00059026 -0.00156223 0.00086907 atom 22 type 4 force = 0.00041901 -0.00007245 -0.00004345 atom 23 type 4 force = -0.00103239 0.00067219 -0.00085082 atom 24 type 2 force = -0.00107394 0.00205459 -0.00043285 atom 25 type 2 force = -0.00207638 0.00140041 -0.00036448 atom 26 type 4 force = 0.00011968 -0.00027984 0.00036155 atom 27 type 4 force = 0.00026625 -0.00162086 0.00066339 atom 28 type 4 force = -0.00021685 0.00093008 -0.00172765 atom 29 type 2 force = -0.00041954 0.00203688 -0.00081089 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = -0.00079468 -0.00047419 -0.00003810 atom 32 type 3 force = 0.00029156 -0.00049028 -0.00029539 atom 33 type 2 force = 0.00126626 -0.00045210 0.00176410 atom 34 type 4 force = 0.00026790 -0.00099355 0.00054448 atom 35 type 2 force = 0.00063979 -0.00124171 -0.00176139 atom 36 type 4 force = 0.00061329 0.00153797 0.00083830 atom 37 type 4 force = 0.00037139 0.00012469 -0.00006648 atom 38 type 4 force = -0.00105310 -0.00071701 -0.00091385 atom 39 type 2 force = -0.00110164 -0.00231395 -0.00062052 atom 40 type 2 force = -0.00207033 -0.00140167 -0.00030980 atom 41 type 4 force = 0.00009409 0.00027133 0.00032223 atom 42 type 4 force = 0.00025791 0.00162784 0.00062177 atom 43 type 4 force = -0.00018849 -0.00091861 -0.00178407 atom 44 type 2 force = -0.00069372 -0.00225342 -0.00096914 atom 45 type 3 force = 0.00079468 0.00047419 0.00003810 atom 46 type 3 force = -0.00029156 0.00049028 0.00029539 atom 47 type 2 force = -0.00126626 0.00045210 -0.00176410 atom 48 type 4 force = -0.00026790 0.00099355 -0.00054448 atom 49 type 2 force = -0.00063979 0.00124171 0.00176139 atom 50 type 4 force = -0.00061329 -0.00153797 -0.00083830 atom 51 type 4 force = -0.00037139 -0.00012469 0.00006648 atom 52 type 4 force = 0.00105310 0.00071701 0.00091385 atom 53 type 2 force = 0.00110164 0.00231395 0.00062052 atom 54 type 2 force = 0.00207033 0.00140167 0.00030980 atom 55 type 4 force = -0.00009409 -0.00027133 -0.00032223 atom 56 type 4 force = -0.00025791 -0.00162784 -0.00062177 atom 57 type 4 force = 0.00018849 0.00091861 0.00178407 atom 58 type 2 force = 0.00069372 0.00225342 0.00096914 Total force = 0.013344 Total SCF correction = 0.000064 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.65 0.00001013 -0.00000019 0.00000051 1.49 -0.03 0.07 -0.00000019 -0.00000578 -0.00000024 -0.03 -0.85 -0.03 0.00000051 -0.00000024 0.00000896 0.07 -0.03 1.32 number of scf cycles = 10 number of bfgs steps = 9 enthalpy old = -693.8894984476 Ry enthalpy new = -693.8898226224 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0305381685 bohr new conv_thr = 0.0000000231 Ry new unit-cell volume = 4008.63292 a.u.^3 ( 594.01811 Ang^3 ) density = 1.46347 g/cm^3 CELL_PARAMETERS (angstrom) 10.539609115 -0.000186436 0.110633394 -0.000083455 4.823276442 0.000146310 -0.335535064 0.000363545 11.681593816 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.479862011 0.994493042 11.707875315 O 0.406485609 0.963444411 10.108518582 C 9.118971726 2.501782645 9.944945702 H 8.768191081 3.346306444 9.352371584 C 0.645340108 2.596483577 8.400915180 H 1.324325891 1.864116750 7.951277047 H 1.254142423 3.406728466 8.827940578 H -0.004677104 3.039554973 7.636413248 C 8.240315499 1.995596248 10.921753017 C 6.901857495 2.667211944 11.118610422 H 7.357147552 3.436993446 0.212859820 H 6.168884887 1.934079159 11.473546216 H 6.551665455 3.159906203 10.202817752 C -0.156341642 1.965755131 9.513244728 O 1.724128586 3.828960509 0.084498205 O 9.797504988 3.860009139 1.683854949 C 1.085018871 2.321670906 1.847427829 H 1.435799516 1.477147106 2.440001936 C 9.558650489 2.226969974 3.391458340 H 8.879664706 2.959336800 3.841096484 H 8.949848174 1.416725085 2.964432942 H 10.208667711 1.783898578 4.155960283 C 1.963675098 2.827857302 0.870620503 C 3.302133101 2.156241607 0.673763098 H 2.846843045 1.386460104 11.579513711 H 4.035105710 2.889374391 0.318827314 H 3.652325142 1.663547347 1.589555768 C 10.360332239 2.857698420 2.279128803 Cu 5.101995304 2.411726775 5.896186760 O 6.826807813 3.404817904 5.982506138 O 4.359418719 3.375860112 7.468233596 C 6.186963722 0.090701729 7.742897163 H 6.537682433 0.934795877 8.335837712 C 4.121208106 0.184683068 9.176699231 H 3.442126533 4.275596109 9.626583390 H 3.512292872 0.994966796 8.749887685 H 4.771189337 0.627679649 9.941227867 C 7.065890867 4.406888203 6.766855139 C 8.404259481 0.255422279 6.569223265 H 8.284309149 1.025679478 5.793455831 H 9.137135831 4.345486600 6.214557052 H 8.754484876 0.748136258 7.484952578 C 4.922460260 4.377379436 8.064005121 O 3.377182794 1.418635647 5.809867382 O 5.844571878 1.447593439 4.324139935 C 4.017026875 4.732751821 4.049476358 H 3.666308164 3.888657674 3.456535809 C 6.082782501 4.638770482 2.615674300 H 6.761864064 0.547857441 2.165790130 H 6.691697725 3.828486754 3.042485835 H 5.432801260 4.195773901 1.851145663 C 3.138099730 0.416565347 5.025518391 C 1.799731115 4.568031272 5.223150255 H 1.919681448 3.797774072 5.998917689 H 1.066854766 0.477966951 5.577816479 H 1.449505721 4.075317292 4.307420952 C 5.281530347 0.446074115 3.728368410 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.52126, renormalised to 178.00000 total cpu time spent up to now is 4120.0 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 total cpu time spent up to now is 4171.1 secs total energy = -693.86745450 Ry Harris-Foulkes estimate = -692.00351319 Ry estimated scf accuracy < 0.02116537 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.36 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 4.6 total cpu time spent up to now is 4214.0 secs total energy = -693.88017054 Ry Harris-Foulkes estimate = -693.91819306 Ry estimated scf accuracy < 0.11973392 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.31 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 4.0 total cpu time spent up to now is 4244.0 secs total energy = -693.89098504 Ry Harris-Foulkes estimate = -693.89229188 Ry estimated scf accuracy < 0.00777587 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.37E-06, avg # of iterations = 1.2 total cpu time spent up to now is 4261.3 secs total energy = -693.88961328 Ry Harris-Foulkes estimate = -693.89120522 Ry estimated scf accuracy < 0.00477993 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.69E-06, avg # of iterations = 2.9 total cpu time spent up to now is 4283.8 secs total energy = -693.89002837 Ry Harris-Foulkes estimate = -693.89018640 Ry estimated scf accuracy < 0.00029601 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.66E-07, avg # of iterations = 4.0 total cpu time spent up to now is 4318.2 secs total energy = -693.89015236 Ry Harris-Foulkes estimate = -693.89017403 Ry estimated scf accuracy < 0.00007685 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.32E-08, avg # of iterations = 3.0 total cpu time spent up to now is 4339.2 secs total energy = -693.89015217 Ry Harris-Foulkes estimate = -693.89015764 Ry estimated scf accuracy < 0.00001468 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.25E-09, avg # of iterations = 4.0 total cpu time spent up to now is 4367.6 secs total energy = -693.89015549 Ry Harris-Foulkes estimate = -693.89015572 Ry estimated scf accuracy < 0.00000057 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.22E-10, avg # of iterations = 5.0 total cpu time spent up to now is 4403.8 secs total energy = -693.89015558 Ry Harris-Foulkes estimate = -693.89015584 Ry estimated scf accuracy < 0.00000076 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 10 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.22E-10, avg # of iterations = 4.0 total cpu time spent up to now is 4428.3 secs total energy = -693.89015562 Ry Harris-Foulkes estimate = -693.89015567 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 11 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.91E-11, avg # of iterations = 3.0 Magnetic moment per site: atom: 1 charge: 8.5161 magn: 0.6244 constr: 0.0000 atom: 2 charge: 3.4009 magn: 0.0632 constr: 0.0000 atom: 3 charge: 3.4033 magn: 0.0632 constr: 0.0000 atom: 4 charge: 0.6254 magn: 0.0014 constr: 0.0000 atom: 5 charge: 0.4252 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6225 magn: 0.0022 constr: 0.0000 atom: 7 charge: 0.4299 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.4081 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4261 magn: 0.0003 constr: 0.0000 atom: 10 charge: 0.5974 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6219 magn: 0.0022 constr: 0.0000 atom: 12 charge: 0.4090 magn: -0.0002 constr: 0.0000 atom: 13 charge: 0.4314 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.4268 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.5955 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.4009 magn: 0.0632 constr: 0.0000 atom: 17 charge: 3.4033 magn: 0.0632 constr: 0.0000 atom: 18 charge: 0.6254 magn: 0.0014 constr: 0.0000 atom: 19 charge: 0.4252 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6225 magn: 0.0022 constr: 0.0000 atom: 21 charge: 0.4299 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.4081 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4261 magn: 0.0003 constr: 0.0000 atom: 24 charge: 0.5974 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6219 magn: 0.0022 constr: 0.0000 atom: 26 charge: 0.4090 magn: -0.0002 constr: 0.0000 atom: 27 charge: 0.4314 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.4268 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.5955 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5157 magn: 0.6244 constr: 0.0000 atom: 31 charge: 3.4009 magn: 0.0632 constr: 0.0000 atom: 32 charge: 3.4030 magn: 0.0632 constr: 0.0000 atom: 33 charge: 0.6249 magn: 0.0014 constr: 0.0000 atom: 34 charge: 0.4254 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6239 magn: 0.0022 constr: 0.0000 atom: 36 charge: 0.4302 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.4079 magn: -0.0002 constr: 0.0000 atom: 38 charge: 0.4260 magn: 0.0003 constr: 0.0000 atom: 39 charge: 0.5964 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6216 magn: 0.0022 constr: 0.0000 atom: 41 charge: 0.4089 magn: -0.0002 constr: 0.0000 atom: 42 charge: 0.4307 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.4263 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.5969 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.4009 magn: 0.0632 constr: 0.0000 atom: 46 charge: 3.4030 magn: 0.0632 constr: 0.0000 atom: 47 charge: 0.6249 magn: 0.0014 constr: 0.0000 atom: 48 charge: 0.4254 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6239 magn: 0.0022 constr: 0.0000 atom: 50 charge: 0.4302 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.4079 magn: -0.0002 constr: 0.0000 atom: 52 charge: 0.4260 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.5964 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6216 magn: 0.0022 constr: 0.0000 atom: 55 charge: 0.4089 magn: -0.0002 constr: 0.0000 atom: 56 charge: 0.4307 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.4263 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.5969 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 4454.3 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1615 0.3564 0.1518 ( 53262 PWs) bands (ev): -19.9873 -19.9825 -19.8352 -19.8308 -19.6009 -19.5963 -19.5116 -19.5073 -13.5551 -13.5372 -13.4731 -13.4403 -12.5962 -12.5208 -12.5022 -12.4690 -11.4427 -11.3353 -11.3058 -11.2960 -8.5767 -8.5033 -8.4100 -8.3772 -7.6869 -7.6467 -6.7291 -6.6916 -6.3684 -6.3565 -6.3266 -6.3181 -5.8793 -5.8415 -5.7451 -5.7237 -5.2916 -5.2212 -4.8692 -4.8022 -4.7300 -4.7245 -4.4932 -4.4237 -4.3776 -4.2823 -4.1898 -4.1574 -4.1106 -4.0676 -3.9952 -3.9476 -3.8692 -3.7701 -3.6280 -3.5030 -3.4983 -3.4552 -3.4250 -3.2752 -3.1615 -3.1143 -2.9841 -2.9587 -2.8928 -2.8767 -2.5771 -2.5654 -2.5025 -2.4970 -2.3817 -2.3357 -1.4803 -1.4760 -1.3984 -1.3933 -1.2724 -1.2652 -1.2273 -1.2149 -0.8896 -0.8654 -0.5221 -0.4092 -0.1082 -0.1041 0.3977 0.4062 0.7514 0.7620 k = 0.1677 0.3564-0.4367 ( 53271 PWs) bands (ev): -19.9869 -19.9828 -19.8353 -19.8308 -19.6008 -19.5964 -19.5116 -19.5073 -13.5604 -13.5322 -13.4666 -13.4468 -12.5679 -12.5502 -12.5060 -12.4661 -11.4107 -11.3522 -11.3215 -11.2942 -8.5435 -8.4949 -8.4435 -8.3888 -7.6702 -7.6583 -6.7306 -6.6928 -6.3661 -6.3605 -6.3240 -6.3186 -5.8744 -5.8345 -5.7524 -5.7323 -5.2999 -5.2088 -4.8389 -4.8094 -4.7620 -4.7180 -4.4802 -4.4375 -4.3284 -4.2644 -4.2229 -4.1972 -4.1074 -4.0702 -3.9714 -3.9390 -3.8545 -3.8309 -3.6195 -3.5350 -3.4918 -3.4621 -3.3361 -3.3227 -3.1616 -3.0951 -2.9863 -2.9708 -2.8876 -2.8819 -2.5769 -2.5634 -2.5056 -2.5011 -2.3685 -2.3400 -1.4807 -1.4773 -1.3980 -1.3942 -1.2781 -1.2646 -1.2263 -1.2141 -0.8820 -0.8743 -0.4969 -0.4297 -0.1102 -0.1004 0.3951 0.4077 0.7484 0.7619 k = 0.1646 0.3564-0.1424 ( 53240 PWs) bands (ev): -19.9872 -19.9825 -19.8353 -19.8307 -19.6007 -19.5965 -19.5116 -19.5073 -13.5642 -13.5094 -13.4987 -13.4337 -12.5867 -12.5236 -12.4952 -12.4846 -11.4146 -11.3473 -11.3177 -11.2991 -8.5498 -8.4924 -8.4171 -8.4115 -7.6900 -7.6395 -6.7478 -6.6722 -6.3673 -6.3582 -6.3282 -6.3160 -5.8639 -5.8434 -5.7619 -5.7236 -5.3273 -5.1531 -4.8888 -4.8705 -4.7062 -4.6490 -4.5219 -4.4512 -4.3860 -4.2458 -4.2020 -4.1723 -4.0860 -4.0739 -4.0049 -3.9160 -3.8860 -3.7888 -3.6176 -3.5264 -3.4860 -3.4676 -3.4039 -3.2704 -3.1547 -3.1229 -2.9855 -2.9582 -2.8967 -2.8733 -2.5741 -2.5689 -2.5012 -2.5006 -2.3730 -2.3420 -1.4818 -1.4746 -1.4003 -1.3914 -1.2681 -1.2648 -1.2288 -1.2181 -0.8883 -0.8701 -0.4862 -0.4399 -0.1139 -0.1001 0.3949 0.4123 0.7499 0.7600 k = 0.1615-1.0692 0.1518 ( 53194 PWs) bands (ev): -19.9275 -19.9233 -19.8793 -19.8750 -19.5510 -19.5509 -19.5466 -19.5466 -13.5948 -13.5932 -13.4799 -13.4784 -12.5814 -12.5805 -12.5085 -12.5077 -11.3499 -11.3491 -11.2959 -11.2951 -8.4904 -8.4889 -8.3861 -8.3846 -7.5588 -7.5576 -6.6404 -6.6394 -6.3475 -6.3464 -6.2539 -6.2537 -5.9211 -5.9207 -5.7954 -5.7951 -5.4026 -5.4020 -4.9877 -4.9876 -4.9104 -4.9098 -4.6914 -4.6908 -4.3771 -4.3769 -4.2309 -4.2301 -4.1462 -4.1450 -4.0592 -4.0589 -3.8074 -3.8070 -3.5777 -3.5757 -3.5200 -3.5197 -3.3621 -3.3614 -3.0020 -3.0016 -2.9500 -2.9492 -2.7686 -2.7677 -2.4708 -2.4703 -2.4072 -2.4058 -2.2711 -2.2690 -1.5494 -1.5493 -1.3757 -1.3755 -1.2516 -1.2509 -1.1569 -1.1569 -0.7645 -0.7641 -0.4216 -0.4206 0.2565 0.2581 0.4103 0.4113 0.7759 0.7761 k = 0.1677-1.0692-0.4366 ( 53170 PWs) bands (ev): -19.9275 -19.9233 -19.8793 -19.8750 -19.5510 -19.5508 -19.5467 -19.5466 -13.5950 -13.5934 -13.4798 -13.4783 -12.5771 -12.5761 -12.5131 -12.5122 -11.3450 -11.3441 -11.3007 -11.2997 -8.4864 -8.4849 -8.3902 -8.3886 -7.5620 -7.5609 -6.6312 -6.6301 -6.3481 -6.3470 -6.2531 -6.2529 -5.9050 -5.9044 -5.8197 -5.8192 -5.3925 -5.3918 -4.9923 -4.9921 -4.9450 -4.9446 -4.6814 -4.6809 -4.3570 -4.3564 -4.2437 -4.2425 -4.1249 -4.1238 -4.0120 -4.0117 -3.8647 -3.8642 -3.5829 -3.5808 -3.5270 -3.5263 -3.3413 -3.3407 -3.0013 -3.0012 -2.9655 -2.9651 -2.7650 -2.7643 -2.4717 -2.4713 -2.3731 -2.3718 -2.2989 -2.2966 -1.5504 -1.5503 -1.3754 -1.3752 -1.2518 -1.2511 -1.1552 -1.1552 -0.7642 -0.7639 -0.4233 -0.4223 0.2583 0.2599 0.4042 0.4052 0.7798 0.7799 k = 0.1646-1.0692-0.1424 ( 53228 PWs) bands (ev): -19.9275 -19.9233 -19.8793 -19.8750 -19.5510 -19.5508 -19.5467 -19.5466 -13.5946 -13.5930 -13.4802 -13.4787 -12.5779 -12.5769 -12.5123 -12.5114 -11.3458 -11.3449 -11.2999 -11.2989 -8.4883 -8.4868 -8.3885 -8.3870 -7.5589 -7.5577 -6.6384 -6.6374 -6.3476 -6.3465 -6.2536 -6.2534 -5.9088 -5.9082 -5.8117 -5.8113 -5.4104 -5.4098 -4.9739 -4.9738 -4.9104 -4.9100 -4.6861 -4.6856 -4.4046 -4.4043 -4.2114 -4.2108 -4.1459 -4.1448 -4.0282 -4.0278 -3.8568 -3.8563 -3.5765 -3.5744 -3.4931 -3.4925 -3.3721 -3.3713 -2.9937 -2.9929 -2.9664 -2.9649 -2.7680 -2.7671 -2.4696 -2.4691 -2.3826 -2.3814 -2.2920 -2.2898 -1.5475 -1.5474 -1.3753 -1.3750 -1.2528 -1.2521 -1.1572 -1.1572 -0.7643 -0.7639 -0.4214 -0.4204 0.2540 0.2557 0.4118 0.4128 0.7769 0.7770 k =-0.4907 0.3564 0.1330 ( 53219 PWs) bands (ev): -19.9869 -19.9828 -19.8353 -19.8308 -19.6008 -19.5965 -19.5116 -19.5073 -13.5602 -13.5319 -13.4671 -13.4471 -12.5769 -12.5554 -12.4950 -12.4605 -11.3763 -11.3594 -11.3310 -11.3168 -8.5697 -8.4955 -8.4104 -8.3855 -7.6711 -7.6582 -6.7312 -6.6930 -6.3645 -6.3612 -6.3255 -6.3210 -5.8669 -5.8257 -5.7550 -5.7488 -5.2992 -5.2048 -4.8409 -4.8126 -4.7631 -4.6994 -4.5183 -4.4685 -4.3499 -4.2834 -4.1847 -4.1374 -4.0969 -4.0797 -3.9875 -3.9538 -3.8957 -3.7912 -3.5423 -3.5115 -3.4907 -3.4613 -3.3713 -3.3588 -3.1623 -3.1143 -2.9860 -2.9739 -2.8835 -2.8754 -2.5740 -2.5726 -2.5014 -2.4991 -2.3622 -2.3318 -1.4802 -1.4772 -1.3985 -1.3948 -1.2680 -1.2663 -1.2222 -1.2198 -0.8814 -0.8744 -0.5070 -0.4404 -0.1109 -0.1010 0.3942 0.4087 0.7536 0.7655 k =-0.4845 0.3564-0.4554 ( 53244 PWs) bands (ev): -19.9869 -19.9828 -19.8354 -19.8307 -19.6011 -19.5962 -19.5116 -19.5073 -13.5710 -13.5008 -13.4939 -13.4402 -12.5867 -12.5427 -12.5132 -12.4433 -11.3975 -11.3820 -11.3063 -11.2989 -8.6071 -8.4744 -8.3958 -8.3812 -7.6764 -7.6525 -6.7531 -6.6772 -6.3664 -6.3596 -6.3271 -6.3184 -5.8887 -5.8085 -5.7529 -5.7443 -5.3349 -5.1333 -4.8795 -4.8603 -4.7088 -4.6937 -4.5285 -4.4992 -4.3492 -4.2350 -4.1635 -4.1568 -4.1056 -4.0897 -3.9796 -3.9501 -3.9429 -3.7361 -3.5531 -3.5145 -3.4860 -3.4671 -3.3847 -3.3525 -3.1789 -3.0859 -2.9968 -2.9799 -2.8805 -2.8713 -2.5729 -2.5656 -2.5072 -2.5024 -2.3749 -2.3160 -1.4823 -1.4763 -1.4004 -1.3931 -1.2754 -1.2738 -1.2162 -1.2140 -0.8828 -0.8687 -0.5426 -0.4085 -0.1150 -0.0963 0.3901 0.4125 0.7486 0.7702 k =-0.4907-1.0692 0.1331 ( 53184 PWs) bands (ev): -19.9276 -19.9234 -19.8792 -19.8749 -19.5510 -19.5508 -19.5467 -19.5466 -13.5970 -13.5954 -13.4777 -13.4762 -12.5673 -12.5664 -12.5234 -12.5226 -11.3307 -11.3303 -11.3140 -11.3136 -8.4593 -8.4579 -8.4188 -8.4174 -7.5630 -7.5619 -6.6337 -6.6327 -6.3443 -6.3432 -6.2527 -6.2525 -5.9190 -5.9184 -5.7963 -5.7957 -5.4032 -5.4026 -4.9817 -4.9817 -4.8991 -4.8984 -4.7287 -4.7282 -4.3251 -4.3244 -4.2794 -4.2785 -4.1505 -4.1496 -4.0093 -4.0091 -3.8621 -3.8616 -3.5869 -3.5849 -3.5275 -3.5269 -3.3421 -3.3414 -2.9700 -2.9696 -2.9363 -2.9354 -2.7904 -2.7893 -2.4720 -2.4715 -2.3874 -2.3863 -2.3031 -2.3008 -1.5467 -1.5466 -1.3747 -1.3745 -1.2534 -1.2527 -1.1587 -1.1586 -0.7635 -0.7632 -0.4118 -0.4107 0.2565 0.2582 0.4123 0.4134 0.7709 0.7711 k =-0.4845-1.0692-0.4553 ( 53192 PWs) bands (ev): -19.9276 -19.9234 -19.8792 -19.8749 -19.5511 -19.5509 -19.5467 -19.5465 -13.5975 -13.5959 -13.4771 -13.4755 -12.5713 -12.5705 -12.5191 -12.5184 -11.3377 -11.3376 -11.3071 -11.3069 -8.4601 -8.4589 -8.4172 -8.4160 -7.5666 -7.5654 -6.6253 -6.6243 -6.3449 -6.3438 -6.2522 -6.2520 -5.9264 -5.9258 -5.7884 -5.7878 -5.4094 -5.4088 -4.9827 -4.9827 -4.9266 -4.9261 -4.6902 -4.6899 -4.3547 -4.3542 -4.2676 -4.2664 -4.1322 -4.1313 -4.0434 -4.0434 -3.8192 -3.8189 -3.5904 -3.5891 -3.5524 -3.5510 -3.3293 -3.3288 -2.9909 -2.9907 -2.9189 -2.9178 -2.7819 -2.7810 -2.4730 -2.4726 -2.4101 -2.4086 -2.2856 -2.2835 -1.5484 -1.5483 -1.3754 -1.3751 -1.2557 -1.2550 -1.1545 -1.1545 -0.7643 -0.7640 -0.4120 -0.4109 0.2557 0.2574 0.4099 0.4109 0.7724 0.7725 k =-0.1615 0.3564-0.1518 ( 53262 PWs) bands (ev): -19.9873 -19.9825 -19.8352 -19.8309 -19.6008 -19.5964 -19.5117 -19.5073 -13.5546 -13.5378 -13.4729 -13.4403 -12.5963 -12.5204 -12.5024 -12.4690 -11.4427 -11.3354 -11.3056 -11.2960 -8.5771 -8.5027 -8.4096 -8.3777 -7.6871 -7.6466 -6.7291 -6.6917 -6.3683 -6.3566 -6.3264 -6.3183 -5.8797 -5.8409 -5.7450 -5.7240 -5.2915 -5.2212 -4.8695 -4.8020 -4.7298 -4.7245 -4.4934 -4.4232 -4.3777 -4.2827 -4.1906 -4.1566 -4.1111 -4.0670 -3.9952 -3.9478 -3.8689 -3.7702 -3.6278 -3.5031 -3.4981 -3.4554 -3.4252 -3.2751 -3.1619 -3.1139 -2.9850 -2.9577 -2.8926 -2.8769 -2.5762 -2.5660 -2.5028 -2.4969 -2.3815 -2.3361 -1.4805 -1.4759 -1.3983 -1.3933 -1.2718 -1.2659 -1.2271 -1.2149 -0.8896 -0.8654 -0.5222 -0.4092 -0.1082 -0.1041 0.3983 0.4057 0.7512 0.7622 k =-0.1677 0.3564 0.4366 ( 53271 PWs) bands (ev): -19.9870 -19.9828 -19.8352 -19.8308 -19.6008 -19.5964 -19.5116 -19.5073 -13.5602 -13.5324 -13.4665 -13.4468 -12.5681 -12.5500 -12.5059 -12.4662 -11.4107 -11.3525 -11.3212 -11.2943 -8.5439 -8.4950 -8.4421 -8.3897 -7.6710 -7.6575 -6.7304 -6.6930 -6.3654 -6.3612 -6.3237 -6.3188 -5.8747 -5.8341 -5.7521 -5.7328 -5.2999 -5.2088 -4.8388 -4.8095 -4.7621 -4.7180 -4.4803 -4.4373 -4.3286 -4.2642 -4.2238 -4.1964 -4.1078 -4.0695 -3.9721 -3.9391 -3.8540 -3.8311 -3.6192 -3.5353 -3.4931 -3.4606 -3.3359 -3.3229 -3.1622 -3.0947 -2.9868 -2.9702 -2.8876 -2.8818 -2.5750 -2.5652 -2.5052 -2.5015 -2.3683 -2.3404 -1.4808 -1.4771 -1.3981 -1.3942 -1.2776 -1.2654 -1.2260 -1.2141 -0.8820 -0.8743 -0.4971 -0.4295 -0.1105 -0.1000 0.3956 0.4072 0.7482 0.7621 k =-0.1646 0.3564 0.1424 ( 53240 PWs) bands (ev): -19.9872 -19.9825 -19.8353 -19.8308 -19.6007 -19.5965 -19.5117 -19.5073 -13.5641 -13.5094 -13.4987 -13.4336 -12.5868 -12.5235 -12.4952 -12.4847 -11.4146 -11.3470 -11.3181 -11.2988 -8.5506 -8.4910 -8.4173 -8.4118 -7.6902 -7.6393 -6.7476 -6.6724 -6.3669 -6.3585 -6.3281 -6.3160 -5.8643 -5.8431 -5.7617 -5.7238 -5.3272 -5.1532 -4.8889 -4.8703 -4.7064 -4.6489 -4.5219 -4.4515 -4.3859 -4.2462 -4.2010 -4.1726 -4.0853 -4.0748 -4.0052 -3.9156 -3.8859 -3.7889 -3.6172 -3.5265 -3.4873 -3.4667 -3.4036 -3.2705 -3.1555 -3.1221 -2.9867 -2.9569 -2.8961 -2.8739 -2.5749 -2.5680 -2.5016 -2.5002 -2.3722 -2.3429 -1.4819 -1.4745 -1.4002 -1.3914 -1.2681 -1.2648 -1.2288 -1.2180 -0.8883 -0.8701 -0.4864 -0.4397 -0.1137 -0.1002 0.3948 0.4124 0.7498 0.7601 k = 0.4907 0.3564-0.1331 ( 53219 PWs) bands (ev): -19.9869 -19.9828 -19.8353 -19.8308 -19.6008 -19.5965 -19.5116 -19.5073 -13.5600 -13.5321 -13.4669 -13.4472 -12.5771 -12.5551 -12.4951 -12.4605 -11.3763 -11.3593 -11.3311 -11.3168 -8.5699 -8.4948 -8.4119 -8.3846 -7.6708 -7.6586 -6.7314 -6.6928 -6.3648 -6.3609 -6.3254 -6.3211 -5.8671 -5.8254 -5.7554 -5.7485 -5.2993 -5.2047 -4.8406 -4.8130 -4.7629 -4.6994 -4.5179 -4.4687 -4.3496 -4.2838 -4.1855 -4.1368 -4.0964 -4.0804 -3.9872 -3.9537 -3.8958 -3.7911 -3.5419 -3.5115 -3.4907 -3.4617 -3.3716 -3.3584 -3.1626 -3.1141 -2.9853 -2.9747 -2.8826 -2.8762 -2.5758 -2.5708 -2.5018 -2.4987 -2.3620 -2.3319 -1.4803 -1.4771 -1.3985 -1.3948 -1.2687 -1.2656 -1.2223 -1.2197 -0.8814 -0.8744 -0.5070 -0.4403 -0.1114 -0.1005 0.3949 0.4079 0.7535 0.7657 ------ SPIN DOWN ---------- k = 0.1615 0.3564 0.1518 ( 53262 PWs) bands (ev): -19.8737 -19.8688 -19.7227 -19.7183 -19.4821 -19.4776 -19.3874 -19.3831 -13.5264 -13.5089 -13.4446 -13.4119 -12.5656 -12.4906 -12.4697 -12.4372 -11.4273 -11.3193 -11.2897 -11.2792 -8.5544 -8.4781 -8.3760 -8.3451 -7.5810 -7.5397 -6.6549 -6.6162 -6.2559 -6.2451 -5.9640 -5.9506 -5.8350 -5.7968 -5.7058 -5.6878 -5.2757 -5.2047 -4.8463 -4.7866 -4.7170 -4.7072 -4.4650 -4.4035 -4.3296 -4.2515 -4.1140 -4.0879 -4.0546 -4.0167 -3.9645 -3.9170 -3.8462 -3.7552 -3.4981 -3.4537 -3.4061 -3.3961 -3.3524 -3.2273 -3.1008 -3.0432 -2.9417 -2.9131 -2.7737 -2.7372 -2.5245 -2.5043 -2.2349 -2.2303 -1.0956 -1.0773 -1.0607 -1.0476 -1.0075 -0.9938 -0.9452 -0.9428 -0.7667 -0.7632 -0.6246 -0.6073 -0.3099 -0.2017 0.0212 0.0238 0.5390 0.5448 2.3966 2.4020 k = 0.1677 0.3564-0.4367 ( 53271 PWs) bands (ev): -19.8733 -19.8692 -19.7228 -19.7183 -19.4820 -19.4776 -19.3874 -19.3831 -13.5319 -13.5036 -13.4381 -13.4184 -12.5379 -12.5184 -12.4746 -12.4343 -11.3950 -11.3359 -11.3054 -11.2778 -8.5232 -8.4724 -8.4068 -8.3545 -7.5640 -7.5517 -6.6566 -6.6173 -6.2527 -6.2497 -5.9595 -5.9521 -5.8267 -5.7907 -5.7153 -5.6973 -5.2838 -5.1918 -4.8182 -4.7953 -4.7431 -4.7050 -4.4526 -4.4226 -4.2890 -4.2308 -4.1376 -4.1215 -4.0485 -4.0111 -3.9478 -3.9138 -3.8412 -3.8154 -3.4917 -3.4444 -3.4156 -3.3928 -3.2977 -3.2573 -3.1097 -3.0464 -2.9366 -2.9084 -2.7611 -2.7521 -2.5196 -2.5054 -2.2331 -2.2325 -1.0901 -1.0842 -1.0567 -1.0521 -1.0034 -1.0002 -0.9483 -0.9404 -0.7657 -0.7620 -0.6206 -0.6144 -0.2866 -0.2212 0.0180 0.0266 0.5361 0.5467 2.3936 2.4038 k = 0.1646 0.3564-0.1424 ( 53240 PWs) bands (ev): -19.8737 -19.8689 -19.7228 -19.7182 -19.4819 -19.4777 -19.3875 -19.3831 -13.5355 -13.4812 -13.4700 -13.4053 -12.5561 -12.4926 -12.4648 -12.4517 -11.3988 -11.3311 -11.3016 -11.2826 -8.5270 -8.4719 -8.3830 -8.3750 -7.5843 -7.5322 -6.6745 -6.5960 -6.2548 -6.2460 -5.9694 -5.9489 -5.8129 -5.7966 -5.7261 -5.6901 -5.3117 -5.1362 -4.8682 -4.8501 -4.6932 -4.6323 -4.5062 -4.4295 -4.3349 -4.2105 -4.1328 -4.0831 -4.0348 -4.0191 -3.9800 -3.8924 -3.8628 -3.7767 -3.4712 -3.4453 -3.4345 -3.4062 -3.3193 -3.2400 -3.0922 -3.0603 -2.9415 -2.9087 -2.7695 -2.7417 -2.5196 -2.5070 -2.2355 -2.2311 -1.0934 -1.0751 -1.0590 -1.0516 -1.0084 -0.9920 -0.9479 -0.9426 -0.7683 -0.7614 -0.6244 -0.6103 -0.2754 -0.2325 0.0163 0.0273 0.5346 0.5497 2.3951 2.4023 k = 0.1615-1.0692 0.1518 ( 53194 PWs) bands (ev): -19.8124 -19.8082 -19.7677 -19.7634 -19.4313 -19.4277 -19.4266 -19.4229 -13.5671 -13.5655 -13.4521 -13.4506 -12.5532 -12.5523 -12.4749 -12.4741 -11.3342 -11.3334 -11.2795 -11.2786 -8.4703 -8.4688 -8.3510 -8.3493 -7.4470 -7.4459 -6.5623 -6.5613 -6.1716 -6.1714 -5.9438 -5.9430 -5.8801 -5.8796 -5.7599 -5.7596 -5.3869 -5.3862 -4.9700 -4.9699 -4.8872 -4.8866 -4.6662 -4.6657 -4.3288 -4.3284 -4.1495 -4.1484 -4.0983 -4.0972 -4.0406 -4.0401 -3.7949 -3.7946 -3.5310 -3.5288 -3.4151 -3.4146 -3.2885 -3.2880 -2.9720 -2.9713 -2.8831 -2.8819 -2.6628 -2.6616 -2.2645 -2.2620 -2.1876 -2.1872 -1.1195 -1.1192 -1.0527 -1.0513 -0.9718 -0.9717 -0.9346 -0.9342 -0.7405 -0.7398 -0.3841 -0.3835 -0.2145 -0.2136 0.2891 0.2907 0.5788 0.5798 2.4063 2.4066 k = 0.1677-1.0692-0.4366 ( 53170 PWs) bands (ev): -19.8124 -19.8082 -19.7677 -19.7634 -19.4313 -19.4274 -19.4268 -19.4229 -13.5673 -13.5656 -13.4520 -13.4505 -12.5490 -12.5480 -12.4794 -12.4785 -11.3291 -11.3282 -11.2844 -11.2834 -8.4666 -8.4651 -8.3546 -8.3529 -7.4505 -7.4494 -6.5526 -6.5516 -6.1706 -6.1704 -5.9450 -5.9442 -5.8620 -5.8614 -5.7862 -5.7858 -5.3801 -5.3794 -4.9752 -4.9750 -4.9129 -4.9125 -4.6565 -4.6561 -4.3264 -4.3257 -4.1444 -4.1429 -4.0799 -4.0789 -3.9944 -3.9942 -3.8540 -3.8535 -3.5360 -3.5338 -3.3887 -3.3881 -3.3037 -3.3030 -2.9673 -2.9664 -2.9018 -2.9005 -2.6506 -2.6496 -2.2641 -2.2615 -2.1889 -2.1884 -1.1305 -1.1298 -1.0422 -1.0410 -0.9716 -0.9715 -0.9340 -0.9336 -0.7403 -0.7396 -0.3836 -0.3831 -0.2162 -0.2153 0.2908 0.2925 0.5759 0.5769 2.4075 2.4078 k = 0.1646-1.0692-0.1424 ( 53228 PWs) bands (ev): -19.8124 -19.8082 -19.7677 -19.7634 -19.4313 -19.4274 -19.4269 -19.4229 -13.5669 -13.5653 -13.4524 -13.4509 -12.5499 -12.5488 -12.4786 -12.4776 -11.3299 -11.3290 -11.2836 -11.2826 -8.4686 -8.4670 -8.3530 -8.3513 -7.4472 -7.4461 -6.5602 -6.5592 -6.1714 -6.1712 -5.9435 -5.9426 -5.8658 -5.8653 -5.7784 -5.7781 -5.3955 -5.3949 -4.9549 -4.9547 -4.8913 -4.8909 -4.6575 -4.6570 -4.3507 -4.3503 -4.1404 -4.1398 -4.0888 -4.0882 -4.0127 -4.0123 -3.8451 -3.8447 -3.5309 -3.5287 -3.3659 -3.3656 -3.3202 -3.3199 -2.9701 -2.9692 -2.8892 -2.8877 -2.6599 -2.6587 -2.2628 -2.2602 -2.1885 -2.1880 -1.1226 -1.1220 -1.0475 -1.0462 -0.9749 -0.9748 -0.9341 -0.9337 -0.7405 -0.7398 -0.3842 -0.3836 -0.2137 -0.2128 0.2881 0.2897 0.5792 0.5802 2.4071 2.4074 k =-0.4907 0.3564 0.1330 ( 53219 PWs) bands (ev): -19.8733 -19.8692 -19.7228 -19.7183 -19.4821 -19.4777 -19.3874 -19.3831 -13.5317 -13.5034 -13.4385 -13.4186 -12.5469 -12.5242 -12.4632 -12.4284 -11.3600 -11.3437 -11.3145 -11.3008 -8.5475 -8.4745 -8.3736 -8.3515 -7.5651 -7.5518 -6.6570 -6.6173 -6.2518 -6.2501 -5.9624 -5.9562 -5.8213 -5.7803 -5.7191 -5.7128 -5.2827 -5.1869 -4.8229 -4.7954 -4.7409 -4.6843 -4.4821 -4.4503 -4.3104 -4.2408 -4.1132 -4.0622 -4.0397 -4.0303 -3.9617 -3.9249 -3.8774 -3.7764 -3.4560 -3.4283 -3.3954 -3.3615 -3.3165 -3.2973 -3.1078 -3.0633 -2.9426 -2.9280 -2.7555 -2.7489 -2.5168 -2.5086 -2.2311 -2.2309 -1.0815 -1.0793 -1.0587 -1.0540 -0.9996 -0.9960 -0.9486 -0.9414 -0.7660 -0.7622 -0.6191 -0.6137 -0.2957 -0.2321 0.0185 0.0270 0.5368 0.5480 2.3939 2.4045 k =-0.4845 0.3564-0.4554 ( 53244 PWs) bands (ev): -19.8733 -19.8691 -19.7229 -19.7182 -19.4824 -19.4774 -19.3874 -19.3831 -13.5426 -13.4725 -13.4651 -13.4118 -12.5573 -12.5103 -12.4822 -12.4111 -11.3814 -11.3667 -11.2897 -11.2826 -8.5849 -8.4516 -8.3604 -8.3476 -7.5705 -7.5456 -6.6797 -6.6008 -6.2529 -6.2501 -5.9605 -5.9549 -5.8415 -5.7642 -5.7161 -5.7101 -5.3194 -5.1151 -4.8650 -4.8375 -4.6853 -4.6806 -4.5031 -4.4711 -4.3126 -4.1962 -4.0872 -4.0697 -4.0599 -4.0345 -3.9501 -3.9307 -3.9245 -3.7208 -3.4631 -3.4457 -3.3954 -3.3804 -3.3075 -3.2850 -3.1249 -3.0383 -2.9488 -2.9276 -2.7580 -2.7457 -2.5209 -2.5040 -2.2308 -2.2303 -1.0873 -1.0814 -1.0565 -1.0525 -1.0036 -0.9970 -0.9502 -0.9349 -0.7672 -0.7596 -0.6207 -0.6112 -0.3275 -0.2005 0.0139 0.0301 0.5322 0.5525 2.3893 2.4097 k =-0.4907-1.0692 0.1331 ( 53184 PWs) bands (ev): -19.8124 -19.8082 -19.7677 -19.7633 -19.4312 -19.4274 -19.4268 -19.4230 -13.5693 -13.5676 -13.4499 -13.4484 -12.5391 -12.5381 -12.4900 -12.4891 -11.3148 -11.3144 -11.2978 -11.2974 -8.4396 -8.4381 -8.3835 -8.3818 -7.4513 -7.4502 -6.5560 -6.5551 -6.1702 -6.1700 -5.9361 -5.9353 -5.8754 -5.8747 -5.7632 -5.7627 -5.3903 -5.3897 -4.9662 -4.9662 -4.8796 -4.8790 -4.7032 -4.7027 -4.2803 -4.2796 -4.1995 -4.1986 -4.0927 -4.0920 -3.9877 -3.9876 -3.8507 -3.8502 -3.5392 -3.5370 -3.4023 -3.4017 -3.3067 -3.3060 -2.9387 -2.9380 -2.8597 -2.8582 -2.6843 -2.6830 -2.2661 -2.2636 -2.1873 -2.1869 -1.1164 -1.1160 -1.0624 -1.0612 -0.9753 -0.9752 -0.9348 -0.9344 -0.7407 -0.7399 -0.3833 -0.3827 -0.2057 -0.2048 0.2894 0.2910 0.5793 0.5803 2.4063 2.4066 k =-0.4845-1.0692-0.4553 ( 53192 PWs) bands (ev): -19.8124 -19.8082 -19.7677 -19.7633 -19.4313 -19.4277 -19.4266 -19.4229 -13.5698 -13.5682 -13.4493 -13.4477 -12.5427 -12.5419 -12.4860 -12.4853 -11.3219 -11.3218 -11.2908 -11.2906 -8.4394 -8.4380 -8.3830 -8.3814 -7.4550 -7.4539 -6.5469 -6.5459 -6.1698 -6.1696 -5.9389 -5.9382 -5.8834 -5.8826 -5.7532 -5.7527 -5.3967 -5.3961 -4.9680 -4.9680 -4.9074 -4.9069 -4.6591 -4.6588 -4.3190 -4.3183 -4.1730 -4.1716 -4.0860 -4.0849 -4.0243 -4.0241 -3.8067 -3.8064 -3.5266 -3.5245 -3.4462 -3.4456 -3.2877 -3.2871 -2.9506 -2.9501 -2.8533 -2.8521 -2.6798 -2.6785 -2.2702 -2.2677 -2.1851 -2.1848 -1.1161 -1.1159 -1.0661 -1.0649 -0.9701 -0.9700 -0.9361 -0.9357 -0.7410 -0.7403 -0.3838 -0.3832 -0.2054 -0.2045 0.2900 0.2916 0.5770 0.5780 2.4059 2.4062 k =-0.1615 0.3564-0.1518 ( 53262 PWs) bands (ev): -19.8737 -19.8688 -19.7227 -19.7183 -19.4821 -19.4776 -19.3875 -19.3831 -13.5259 -13.5095 -13.4445 -13.4119 -12.5657 -12.4900 -12.4702 -12.4372 -11.4273 -11.3194 -11.2895 -11.2793 -8.5548 -8.4775 -8.3754 -8.3459 -7.5812 -7.5395 -6.6549 -6.6162 -6.2558 -6.2452 -5.9640 -5.9506 -5.8354 -5.7964 -5.7057 -5.6881 -5.2756 -5.2047 -4.8466 -4.7864 -4.7168 -4.7072 -4.4651 -4.4032 -4.3296 -4.2519 -4.1149 -4.0871 -4.0548 -4.0163 -3.9645 -3.9172 -3.8459 -3.7553 -3.4978 -3.4529 -3.4065 -3.3963 -3.3528 -3.2273 -3.1014 -3.0427 -2.9427 -2.9120 -2.7737 -2.7373 -2.5236 -2.5052 -2.2350 -2.2303 -1.0950 -1.0776 -1.0607 -1.0478 -1.0074 -0.9940 -0.9455 -0.9425 -0.7669 -0.7630 -0.6247 -0.6073 -0.3099 -0.2017 0.0211 0.0239 0.5393 0.5445 2.3962 2.4024 k =-0.1677 0.3564 0.4366 ( 53271 PWs) bands (ev): -19.8734 -19.8692 -19.7227 -19.7183 -19.4820 -19.4777 -19.3874 -19.3831 -13.5317 -13.5038 -13.4381 -13.4184 -12.5382 -12.5181 -12.4746 -12.4343 -11.3949 -11.3362 -11.3051 -11.2779 -8.5236 -8.4724 -8.4053 -8.3556 -7.5647 -7.5510 -6.6564 -6.6175 -6.2523 -6.2501 -5.9586 -5.9530 -5.8269 -5.7903 -5.7150 -5.6977 -5.2838 -5.1918 -4.8181 -4.7953 -4.7432 -4.7050 -4.4527 -4.4224 -4.2890 -4.2308 -4.1383 -4.1211 -4.0481 -4.0105 -3.9487 -3.9140 -3.8407 -3.8155 -3.4916 -3.4450 -3.4147 -3.3928 -3.2981 -3.2573 -3.1103 -3.0459 -2.9378 -2.9070 -2.7609 -2.7523 -2.5180 -2.5070 -2.2332 -2.2324 -1.0890 -1.0850 -1.0565 -1.0525 -1.0035 -1.0001 -0.9482 -0.9404 -0.7658 -0.7619 -0.6208 -0.6141 -0.2868 -0.2211 0.0177 0.0269 0.5363 0.5465 2.3935 2.4039 k =-0.1646 0.3564 0.1424 ( 53240 PWs) bands (ev): -19.8737 -19.8689 -19.7228 -19.7182 -19.4819 -19.4777 -19.3875 -19.3830 -13.5355 -13.4813 -13.4700 -13.4052 -12.5561 -12.4924 -12.4648 -12.4518 -11.3988 -11.3308 -11.3020 -11.2824 -8.5279 -8.4705 -8.3826 -8.3759 -7.5845 -7.5320 -6.6742 -6.5962 -6.2547 -6.2460 -5.9689 -5.9495 -5.8129 -5.7965 -5.7260 -5.6903 -5.3117 -5.1363 -4.8684 -4.8498 -4.6933 -4.6322 -4.5061 -4.4296 -4.3350 -4.2106 -4.1320 -4.0835 -4.0345 -4.0199 -3.9802 -3.8918 -3.8628 -3.7769 -3.4708 -3.4452 -3.4355 -3.4054 -3.3194 -3.2402 -3.0931 -3.0596 -2.9428 -2.9073 -2.7694 -2.7417 -2.5183 -2.5083 -2.2354 -2.2312 -1.0925 -1.0759 -1.0592 -1.0516 -1.0085 -0.9919 -0.9480 -0.9424 -0.7684 -0.7612 -0.6246 -0.6102 -0.2755 -0.2324 0.0164 0.0273 0.5344 0.5499 2.3951 2.4024 k = 0.4907 0.3564-0.1331 ( 53219 PWs) bands (ev): -19.8733 -19.8692 -19.7228 -19.7183 -19.4821 -19.4777 -19.3874 -19.3831 -13.5316 -13.5036 -13.4384 -13.4187 -12.5472 -12.5239 -12.4633 -12.4283 -11.3601 -11.3437 -11.3146 -11.3007 -8.5477 -8.4737 -8.3753 -8.3503 -7.5648 -7.5521 -6.6572 -6.6171 -6.2516 -6.2503 -5.9631 -5.9555 -5.8216 -5.7800 -5.7196 -5.7125 -5.2827 -5.1869 -4.8226 -4.7958 -4.7408 -4.6843 -4.4818 -4.4506 -4.3100 -4.2413 -4.1138 -4.0618 -4.0397 -4.0306 -3.9615 -3.9246 -3.8774 -3.7764 -3.4546 -3.4299 -3.3956 -3.3608 -3.3170 -3.2971 -3.1080 -3.0631 -2.9417 -2.9290 -2.7558 -2.7485 -2.5171 -2.5082 -2.2316 -2.2305 -1.0821 -1.0785 -1.0583 -1.0545 -0.9995 -0.9961 -0.9488 -0.9412 -0.7661 -0.7621 -0.6189 -0.6138 -0.2956 -0.2321 0.0182 0.0273 0.5373 0.5476 2.3938 2.4046 highest occupied, lowest unoccupied level (ev): 0.7799 2.3893 ! total energy = -693.89015564 Ry Harris-Foulkes estimate = -693.89015564 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -727.57961772 Ry hartree contribution = 436.02733296 Ry xc contribution = -174.40128918 Ry ewald contribution = -227.93658170 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00118948 -0.00046984 -0.00020824 atom 3 type 3 force = -0.00046155 -0.00061937 0.00020309 atom 4 type 2 force = -0.00069874 -0.00132176 -0.00213409 atom 5 type 4 force = 0.00027345 -0.00203009 0.00019175 atom 6 type 2 force = -0.00085279 -0.00005459 0.00174898 atom 7 type 4 force = -0.00034003 0.00069446 -0.00101522 atom 8 type 4 force = 0.00033352 0.00066165 0.00001556 atom 9 type 4 force = 0.00101711 -0.00107261 0.00088030 atom 10 type 2 force = 0.00154655 -0.00224128 0.00040556 atom 11 type 2 force = 0.00237287 -0.00038230 0.00029617 atom 12 type 4 force = -0.00047228 0.00083144 0.00028825 atom 13 type 4 force = -0.00078578 0.00083867 -0.00052904 atom 14 type 4 force = 0.00019876 -0.00127735 0.00161984 atom 15 type 2 force = -0.00067071 -0.00208333 0.00138591 atom 16 type 3 force = -0.00118948 0.00046984 0.00020824 atom 17 type 3 force = 0.00046155 0.00061937 -0.00020309 atom 18 type 2 force = 0.00069874 0.00132176 0.00213409 atom 19 type 4 force = -0.00027345 0.00203009 -0.00019175 atom 20 type 2 force = 0.00085279 0.00005459 -0.00174898 atom 21 type 4 force = 0.00034003 -0.00069446 0.00101522 atom 22 type 4 force = -0.00033352 -0.00066165 -0.00001556 atom 23 type 4 force = -0.00101711 0.00107261 -0.00088030 atom 24 type 2 force = -0.00154655 0.00224128 -0.00040556 atom 25 type 2 force = -0.00237287 0.00038230 -0.00029617 atom 26 type 4 force = 0.00047228 -0.00083144 -0.00028825 atom 27 type 4 force = 0.00078578 -0.00083867 0.00052904 atom 28 type 4 force = -0.00019876 0.00127735 -0.00161984 atom 29 type 2 force = 0.00067071 0.00208333 -0.00138591 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = -0.00129707 -0.00098637 -0.00010517 atom 32 type 3 force = 0.00016617 -0.00102061 -0.00059619 atom 33 type 2 force = 0.00045150 -0.00172922 0.00186690 atom 34 type 4 force = -0.00021776 -0.00185432 -0.00015868 atom 35 type 2 force = 0.00067031 -0.00007231 -0.00181856 atom 36 type 4 force = 0.00036918 0.00071412 0.00097552 atom 37 type 4 force = -0.00034733 0.00066172 0.00000031 atom 38 type 4 force = -0.00095236 -0.00107635 -0.00089783 atom 39 type 2 force = -0.00147744 -0.00167596 0.00014488 atom 40 type 2 force = -0.00238231 -0.00041926 -0.00043719 atom 41 type 4 force = 0.00045507 0.00075105 -0.00025482 atom 42 type 4 force = 0.00078617 0.00086942 0.00049886 atom 43 type 4 force = -0.00015786 -0.00123669 -0.00159022 atom 44 type 2 force = 0.00116856 -0.00142678 -0.00118588 atom 45 type 3 force = 0.00129707 0.00098637 0.00010517 atom 46 type 3 force = -0.00016617 0.00102061 0.00059619 atom 47 type 2 force = -0.00045150 0.00172922 -0.00186690 atom 48 type 4 force = 0.00021776 0.00185432 0.00015868 atom 49 type 2 force = -0.00067031 0.00007231 0.00181856 atom 50 type 4 force = -0.00036918 -0.00071412 -0.00097552 atom 51 type 4 force = 0.00034733 -0.00066172 -0.00000031 atom 52 type 4 force = 0.00095236 0.00107635 0.00089783 atom 53 type 2 force = 0.00147744 0.00167596 -0.00014488 atom 54 type 2 force = 0.00238231 0.00041926 0.00043719 atom 55 type 4 force = -0.00045507 -0.00075105 0.00025482 atom 56 type 4 force = -0.00078617 -0.00086942 -0.00049886 atom 57 type 4 force = 0.00015786 0.00123669 0.00159022 atom 58 type 2 force = -0.00116856 0.00142678 0.00118588 Total force = 0.013769 Total SCF correction = 0.000065 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.29 0.00000964 0.00000030 -0.00000328 1.42 0.04 -0.48 0.00000030 -0.00000882 0.00000075 0.04 -1.30 0.11 -0.00000328 0.00000075 0.00000509 -0.48 0.11 0.75 number of scf cycles = 11 number of bfgs steps = 10 enthalpy old = -693.8898226224 Ry enthalpy new = -693.8901556368 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0449638315 bohr new conv_thr = 0.0000000238 Ry new unit-cell volume = 4028.31544 a.u.^3 ( 596.93475 Ang^3 ) density = 1.45632 g/cm^3 CELL_PARAMETERS (angstrom) 10.557229019 -0.000124407 0.127771738 -0.000053247 4.823655483 0.000369915 -0.317513585 0.000898797 11.718128189 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.514549188 0.995297717 11.759026508 O 0.421546821 0.962907832 10.141970098 C 9.148712770 2.498567574 9.987971859 H 8.794828211 3.340678118 9.392298810 C 0.657278071 2.593562047 8.430779319 H 1.340758634 1.868176202 7.975800904 H 1.262769387 3.403290219 8.861507457 H 0.009379971 3.039660823 7.667798566 C 8.272343408 1.991630661 10.968729555 C 6.935138792 2.664671436 11.164319318 H 7.375377182 3.433879884 0.220521010 H 6.197092523 1.937203319 11.521012412 H 6.583883478 3.159293711 10.251207314 C -0.142971451 1.961302883 9.542908906 O 1.725113000 3.829132155 0.087243333 O 9.818115367 3.861522040 1.704299754 C 1.090949417 2.325862299 1.858297992 H 1.444833976 1.483751754 2.453971031 C 9.582384116 2.230867825 3.415490522 H 8.898903553 2.956253670 3.870468947 H 8.976892800 1.421139654 2.984762384 H 10.230282226 1.784769050 4.178471285 C 1.967318779 2.832799211 0.877540285 C 3.304523395 2.159758436 0.681950522 H 2.864285005 1.390549988 11.625748841 H 4.042569664 2.887226553 0.325257439 H 3.655778710 1.665136162 1.595062527 C 10.382633638 2.863126989 2.303360945 Cu 5.119831099 2.412214936 5.923134920 O 6.845746052 3.404644822 6.012239693 O 4.379678354 3.375371252 7.497651225 C 6.210414727 0.086932618 7.780058418 H 6.564530032 0.929172434 8.376491119 C 4.144949539 0.181613995 9.210144320 H 3.461656034 4.279892216 9.665627662 H 3.539473700 0.991375833 8.779891223 H 4.793078370 0.627612237 9.973255462 C 7.087487260 4.403344769 6.801233654 C 8.424458256 0.252441789 6.603905392 H 8.301471953 1.022554564 5.829838870 H 9.162417295 4.348629199 6.247692869 H 8.775876000 0.747300201 7.517073469 C 4.945301327 4.373829683 8.097971723 O 3.393916145 1.419785050 5.834030148 O 5.859983834 1.449058620 4.348618626 C 4.029247460 4.737497254 4.066211423 H 3.675132155 3.895257438 3.469778722 C 6.094712659 4.642815877 2.636125531 H 6.778006153 0.544537656 2.180642179 H 6.700188487 3.833054039 3.066378617 H 5.446583817 4.196817635 1.873014389 C 3.152174928 0.421085104 5.045036197 C 1.815203932 4.571988084 5.242364449 H 1.938190234 3.801875308 6.016430971 H 1.077244893 0.475800673 5.598576983 H 1.463786188 4.077129671 4.329196382 C 5.294360870 0.450600189 3.748298128 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.80130, renormalised to 178.00000 total cpu time spent up to now is 4474.9 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.9 total cpu time spent up to now is 4529.5 secs total energy = -693.83576110 Ry Harris-Foulkes estimate = -690.97898602 Ry estimated scf accuracy < 0.05109819 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.37 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.87E-05, avg # of iterations = 4.4 total cpu time spent up to now is 4572.1 secs total energy = -693.86675961 Ry Harris-Foulkes estimate = -693.95843768 Ry estimated scf accuracy < 0.28998957 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.30 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.87E-05, avg # of iterations = 4.0 total cpu time spent up to now is 4602.0 secs total energy = -693.89260756 Ry Harris-Foulkes estimate = -693.89587229 Ry estimated scf accuracy < 0.01912506 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 1.2 total cpu time spent up to now is 4619.4 secs total energy = -693.88924732 Ry Harris-Foulkes estimate = -693.89316389 Ry estimated scf accuracy < 0.01165478 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.55E-06, avg # of iterations = 2.9 total cpu time spent up to now is 4642.0 secs total energy = -693.89034177 Ry Harris-Foulkes estimate = -693.89069225 Ry estimated scf accuracy < 0.00064981 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.65E-07, avg # of iterations = 4.0 total cpu time spent up to now is 4677.0 secs total energy = -693.89061872 Ry Harris-Foulkes estimate = -693.89066936 Ry estimated scf accuracy < 0.00017169 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.65E-08, avg # of iterations = 3.0 total cpu time spent up to now is 4698.1 secs total energy = -693.89062144 Ry Harris-Foulkes estimate = -693.89063181 Ry estimated scf accuracy < 0.00002732 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 4.0 total cpu time spent up to now is 4727.3 secs total energy = -693.89062797 Ry Harris-Foulkes estimate = -693.89062866 Ry estimated scf accuracy < 0.00000143 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.02E-10, avg # of iterations = 4.4 total cpu time spent up to now is 4760.6 secs total energy = -693.89062831 Ry Harris-Foulkes estimate = -693.89062868 Ry estimated scf accuracy < 0.00000104 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 10 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.83E-10, avg # of iterations = 4.0 total cpu time spent up to now is 4784.7 secs total energy = -693.89062840 Ry Harris-Foulkes estimate = -693.89062846 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 11 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.13E-11, avg # of iterations = 3.0 Magnetic moment per site: atom: 1 charge: 8.5227 magn: 0.6241 constr: 0.0000 atom: 2 charge: 3.4101 magn: 0.0632 constr: 0.0000 atom: 3 charge: 3.4123 magn: 0.0633 constr: 0.0000 atom: 4 charge: 0.6279 magn: 0.0014 constr: 0.0000 atom: 5 charge: 0.4249 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6256 magn: 0.0022 constr: 0.0000 atom: 7 charge: 0.4310 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.4069 magn: -0.0002 constr: 0.0000 atom: 9 charge: 0.4256 magn: 0.0003 constr: 0.0000 atom: 10 charge: 0.6000 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6249 magn: 0.0022 constr: 0.0000 atom: 12 charge: 0.4081 magn: -0.0002 constr: 0.0000 atom: 13 charge: 0.4321 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.4260 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.5980 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.4101 magn: 0.0632 constr: 0.0000 atom: 17 charge: 3.4123 magn: 0.0633 constr: 0.0000 atom: 18 charge: 0.6279 magn: 0.0014 constr: 0.0000 atom: 19 charge: 0.4249 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6256 magn: 0.0022 constr: 0.0000 atom: 21 charge: 0.4310 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.4069 magn: -0.0002 constr: 0.0000 atom: 23 charge: 0.4256 magn: 0.0003 constr: 0.0000 atom: 24 charge: 0.6000 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6249 magn: 0.0022 constr: 0.0000 atom: 26 charge: 0.4081 magn: -0.0002 constr: 0.0000 atom: 27 charge: 0.4321 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.4260 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.5980 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5223 magn: 0.6243 constr: 0.0000 atom: 31 charge: 3.4096 magn: 0.0633 constr: 0.0000 atom: 32 charge: 3.4116 magn: 0.0633 constr: 0.0000 atom: 33 charge: 0.6274 magn: 0.0014 constr: 0.0000 atom: 34 charge: 0.4247 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6270 magn: 0.0022 constr: 0.0000 atom: 36 charge: 0.4313 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.4068 magn: -0.0002 constr: 0.0000 atom: 38 charge: 0.4253 magn: 0.0003 constr: 0.0000 atom: 39 charge: 0.5988 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6247 magn: 0.0022 constr: 0.0000 atom: 41 charge: 0.4081 magn: -0.0002 constr: 0.0000 atom: 42 charge: 0.4315 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.4253 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.5993 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.4096 magn: 0.0633 constr: 0.0000 atom: 46 charge: 3.4116 magn: 0.0633 constr: 0.0000 atom: 47 charge: 0.6274 magn: 0.0014 constr: 0.0000 atom: 48 charge: 0.4247 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6270 magn: 0.0022 constr: 0.0000 atom: 50 charge: 0.4313 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.4068 magn: -0.0002 constr: 0.0000 atom: 52 charge: 0.4253 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.5988 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6247 magn: 0.0022 constr: 0.0000 atom: 55 charge: 0.4081 magn: -0.0002 constr: 0.0000 atom: 56 charge: 0.4315 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.4253 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.5993 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 4811.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1610 0.3564 0.1510 ( 53262 PWs) bands (ev): -20.0182 -20.0046 -19.8686 -19.8548 -19.6325 -19.6178 -19.5452 -19.5303 -13.5853 -13.5689 -13.5049 -13.4729 -12.6289 -12.5549 -12.5372 -12.5049 -11.4657 -11.3614 -11.3319 -11.3227 -8.6022 -8.5286 -8.4366 -8.4062 -7.7155 -7.6749 -6.7641 -6.7270 -6.3946 -6.3827 -6.3515 -6.3440 -5.9098 -5.8703 -5.7765 -5.7556 -5.3148 -5.2457 -4.8968 -4.8340 -4.7611 -4.7527 -4.5192 -4.4493 -4.4095 -4.3169 -4.2247 -4.1887 -4.1497 -4.1044 -4.0210 -3.9761 -3.8961 -3.7991 -3.6522 -3.5348 -3.5296 -3.4954 -3.4513 -3.3027 -3.1887 -3.1421 -3.0151 -2.9867 -2.9195 -2.9030 -2.6031 -2.5933 -2.5361 -2.5298 -2.4096 -2.3646 -1.5114 -1.5060 -1.4297 -1.4244 -1.3025 -1.2990 -1.2599 -1.2483 -0.9180 -0.8940 -0.5492 -0.4362 -0.1347 -0.1300 0.3644 0.3722 0.7156 0.7299 k = 0.1681 0.3564-0.4356 ( 53271 PWs) bands (ev): -20.0181 -20.0047 -19.8687 -19.8548 -19.6325 -19.6178 -19.5452 -19.5303 -13.5907 -13.5636 -13.4987 -13.4792 -12.6015 -12.5837 -12.5407 -12.5020 -11.4346 -11.3776 -11.3472 -11.3212 -8.5697 -8.5213 -8.4679 -8.4181 -7.7005 -7.6851 -6.7654 -6.7281 -6.3911 -6.3878 -6.3489 -6.3446 -5.9050 -5.8639 -5.7825 -5.7645 -5.3235 -5.2331 -4.8650 -4.8416 -4.7896 -4.7509 -4.5079 -4.4651 -4.3588 -4.2977 -4.2556 -4.2306 -4.1437 -4.1078 -3.9999 -3.9666 -3.8818 -3.8578 -3.6441 -3.5620 -3.5318 -3.4989 -3.3629 -3.3499 -3.1892 -3.1230 -3.0168 -2.9988 -2.9151 -2.9077 -2.5998 -2.5943 -2.5378 -2.5349 -2.3970 -2.3687 -1.5119 -1.5072 -1.4299 -1.4248 -1.3079 -1.2990 -1.2584 -1.2477 -0.9112 -0.9020 -0.5239 -0.4568 -0.1368 -0.1259 0.3616 0.3738 0.7133 0.7292 k = 0.1646 0.3564-0.1423 ( 53240 PWs) bands (ev): -20.0182 -20.0046 -19.8687 -19.8547 -19.6324 -19.6178 -19.5452 -19.5303 -13.5947 -13.5407 -13.5305 -13.4663 -12.6196 -12.5579 -12.5304 -12.5200 -11.4382 -11.3724 -11.3447 -11.3252 -8.5763 -8.5165 -8.4450 -8.4391 -7.7186 -7.6677 -6.7826 -6.7078 -6.3931 -6.3847 -6.3533 -6.3417 -5.8948 -5.8730 -5.7926 -5.7549 -5.3504 -5.1782 -4.9165 -4.9004 -4.7387 -4.6765 -4.5532 -4.4789 -4.4117 -4.2789 -4.2311 -4.2115 -4.1233 -4.1117 -4.0300 -3.9430 -3.9147 -3.8171 -3.6423 -3.5541 -3.5277 -3.5026 -3.4286 -3.2990 -3.1832 -3.1495 -3.0169 -2.9856 -2.9223 -2.9007 -2.6039 -2.5929 -2.5352 -2.5329 -2.4010 -2.3709 -1.5126 -1.5049 -1.4315 -1.4225 -1.3008 -1.2956 -1.2621 -1.2513 -0.9170 -0.8983 -0.5135 -0.4667 -0.1400 -0.1262 0.3607 0.3791 0.7151 0.7271 k = 0.1610-1.0691 0.1511 ( 53194 PWs) bands (ev): -19.9603 -19.9467 -19.9112 -19.8974 -19.5839 -19.5833 -19.5692 -19.5684 -13.6255 -13.6226 -13.5124 -13.5098 -12.6147 -12.6138 -12.5435 -12.5428 -11.3749 -11.3734 -11.3227 -11.3212 -8.5172 -8.5141 -8.4144 -8.4108 -7.5921 -7.5876 -6.6780 -6.6746 -6.3759 -6.3724 -6.2826 -6.2789 -5.9504 -5.9485 -5.8265 -5.8250 -5.4267 -5.4240 -5.0182 -5.0162 -4.9353 -4.9333 -4.7167 -4.7144 -4.4127 -4.4114 -4.2655 -4.2634 -4.1885 -4.1845 -4.0854 -4.0850 -3.8348 -3.8344 -3.6176 -3.6113 -3.5477 -3.5471 -3.3886 -3.3880 -3.0278 -3.0270 -2.9773 -2.9758 -2.7973 -2.7935 -2.5035 -2.5022 -2.4347 -2.4327 -2.3018 -2.2970 -1.5782 -1.5764 -1.4084 -1.4050 -1.2844 -1.2799 -1.1933 -1.1910 -0.7975 -0.7941 -0.4473 -0.4472 0.2232 0.2250 0.3798 0.3801 0.7401 0.7437 k = 0.1681-1.0691-0.4355 ( 53170 PWs) bands (ev): -19.9603 -19.9467 -19.9112 -19.8974 -19.5839 -19.5833 -19.5692 -19.5685 -13.6257 -13.6227 -13.5123 -13.5097 -12.6105 -12.6096 -12.5479 -12.5471 -11.3702 -11.3685 -11.3273 -11.3256 -8.5134 -8.5102 -8.4182 -8.4146 -7.5952 -7.5908 -6.6693 -6.6658 -6.3764 -6.3730 -6.2819 -6.2781 -5.9348 -5.9328 -5.8499 -5.8483 -5.4168 -5.4141 -5.0237 -5.0215 -4.9686 -4.9666 -4.7062 -4.7037 -4.3954 -4.3919 -4.2794 -4.2754 -4.1670 -4.1636 -4.0379 -4.0374 -3.8906 -3.8903 -3.6233 -3.6168 -3.5546 -3.5546 -3.3680 -3.3671 -3.0272 -3.0267 -2.9920 -2.9912 -2.7936 -2.7900 -2.5045 -2.5031 -2.4007 -2.3998 -2.3298 -2.3236 -1.5791 -1.5774 -1.4081 -1.4047 -1.2847 -1.2803 -1.1917 -1.1894 -0.7973 -0.7938 -0.4491 -0.4487 0.2251 0.2269 0.3737 0.3741 0.7439 0.7475 k = 0.1645-1.0691-0.1422 ( 53228 PWs) bands (ev): -19.9603 -19.9467 -19.9112 -19.8974 -19.5839 -19.5833 -19.5692 -19.5685 -13.6253 -13.6224 -13.5127 -13.5100 -12.6113 -12.6103 -12.5471 -12.5463 -11.3710 -11.3693 -11.3265 -11.3248 -8.5152 -8.5121 -8.4167 -8.4130 -7.5922 -7.5877 -6.6762 -6.6727 -6.3760 -6.3725 -6.2824 -6.2787 -5.9386 -5.9363 -5.8425 -5.8405 -5.4342 -5.4316 -5.0042 -5.0018 -4.9363 -4.9344 -4.7114 -4.7096 -4.4395 -4.4374 -4.2496 -4.2471 -4.1863 -4.1829 -4.0535 -4.0532 -3.8833 -3.8826 -3.6174 -3.6110 -3.5215 -3.5209 -3.3978 -3.3968 -3.0192 -3.0176 -2.9944 -2.9919 -2.7965 -2.7927 -2.5025 -2.5011 -2.4103 -2.4088 -2.3226 -2.3172 -1.5764 -1.5746 -1.4080 -1.4045 -1.2855 -1.2811 -1.1936 -1.1914 -0.7973 -0.7939 -0.4472 -0.4469 0.2208 0.2226 0.3813 0.3815 0.7410 0.7446 k =-0.4901 0.3564 0.1334 ( 53219 PWs) bands (ev): -20.0181 -20.0047 -19.8687 -19.8548 -19.6325 -19.6178 -19.5451 -19.5303 -13.5906 -13.5632 -13.4990 -13.4796 -12.6101 -12.5886 -12.5303 -12.4966 -11.4009 -11.3846 -11.3566 -11.3431 -8.5952 -8.5208 -8.4401 -8.4117 -7.6994 -7.6869 -6.7667 -6.7279 -6.3917 -6.3866 -6.3510 -6.3463 -5.8975 -5.8554 -5.7865 -5.7792 -5.3227 -5.2287 -4.8694 -4.8448 -4.7910 -4.7315 -4.5450 -4.4936 -4.3778 -4.3181 -4.2179 -4.1725 -4.1300 -4.1197 -4.0147 -3.9829 -3.9223 -3.8183 -3.5696 -3.5417 -3.5274 -3.4991 -3.3983 -3.3841 -3.1893 -3.1429 -3.0141 -3.0045 -2.9086 -2.9037 -2.6049 -2.5954 -2.5353 -2.5314 -2.3901 -2.3606 -1.5111 -1.5072 -1.4303 -1.4254 -1.3020 -1.2956 -1.2564 -1.2524 -0.9097 -0.9033 -0.5336 -0.4675 -0.1378 -0.1264 0.3610 0.3746 0.7189 0.7325 k =-0.4830 0.3564-0.4532 ( 53244 PWs) bands (ev): -20.0181 -20.0046 -19.8687 -19.8547 -19.6326 -19.6177 -19.5452 -19.5303 -13.6014 -13.5323 -13.5258 -13.4727 -12.6195 -12.5765 -12.5479 -12.4800 -11.4217 -11.4067 -11.3321 -11.3257 -8.6317 -8.5011 -8.4231 -8.4093 -7.7052 -7.6806 -6.7880 -6.7124 -6.3927 -6.3858 -6.3526 -6.3437 -5.9180 -5.8388 -5.7843 -5.7755 -5.3577 -5.1583 -4.9117 -4.8863 -4.7375 -4.7271 -4.5601 -4.5210 -4.3754 -4.2668 -4.1970 -4.1937 -4.1413 -4.1290 -4.0077 -3.9775 -3.9693 -3.7640 -3.5787 -3.5490 -3.5176 -3.5066 -3.4115 -3.3776 -3.2051 -3.1156 -3.0258 -3.0083 -2.9078 -2.8984 -2.6007 -2.5920 -2.5399 -2.5355 -2.4028 -2.3450 -1.5129 -1.5067 -1.4320 -1.4239 -1.3079 -1.3044 -1.2497 -1.2474 -0.9113 -0.8974 -0.5689 -0.4358 -0.1413 -0.1222 0.3560 0.3790 0.7149 0.7361 k =-0.4901-1.0691 0.1335 ( 53184 PWs) bands (ev): -19.9603 -19.9467 -19.9112 -19.8974 -19.5839 -19.5833 -19.5691 -19.5685 -13.6277 -13.6247 -13.5102 -13.5076 -12.6009 -12.6000 -12.5581 -12.5573 -11.3561 -11.3554 -11.3401 -11.3394 -8.4865 -8.4835 -8.4466 -8.4431 -7.5963 -7.5918 -6.6714 -6.6679 -6.3729 -6.3694 -6.2813 -6.2776 -5.9489 -5.9467 -5.8270 -5.8250 -5.4270 -5.4243 -5.0139 -5.0123 -4.9240 -4.9220 -4.7530 -4.7511 -4.3602 -4.3567 -4.3164 -4.3127 -4.1909 -4.1881 -4.0350 -4.0344 -3.8892 -3.8885 -3.6269 -3.6209 -3.5559 -3.5555 -3.3681 -3.3671 -2.9970 -2.9966 -2.9641 -2.9632 -2.8183 -2.8142 -2.5046 -2.5033 -2.4146 -2.4142 -2.3340 -2.3275 -1.5755 -1.5738 -1.4074 -1.4040 -1.2862 -1.2818 -1.1950 -1.1927 -0.7966 -0.7932 -0.4377 -0.4373 0.2233 0.2251 0.3818 0.3821 0.7350 0.7387 k =-0.4830-1.0691-0.4531 ( 53192 PWs) bands (ev): -19.9603 -19.9467 -19.9112 -19.8974 -19.5839 -19.5833 -19.5691 -19.5685 -13.6282 -13.6253 -13.5096 -13.5069 -12.6047 -12.6040 -12.5539 -12.5533 -11.3627 -11.3625 -11.3333 -11.3331 -8.4871 -8.4846 -8.4450 -8.4420 -7.5997 -7.5952 -6.6635 -6.6600 -6.3735 -6.3700 -6.2808 -6.2772 -5.9558 -5.9541 -5.8192 -5.8177 -5.4329 -5.4301 -5.0141 -5.0123 -4.9525 -4.9499 -4.7136 -4.7120 -4.3918 -4.3881 -4.3042 -4.2998 -4.1728 -4.1700 -4.0693 -4.0682 -3.8470 -3.8466 -3.6250 -3.6210 -3.5852 -3.5826 -3.3560 -3.3551 -3.0171 -3.0166 -2.9472 -2.9456 -2.8102 -2.8063 -2.5054 -2.5041 -2.4370 -2.4361 -2.3166 -2.3108 -1.5772 -1.5754 -1.4081 -1.4046 -1.2884 -1.2841 -1.1908 -1.1887 -0.7974 -0.7939 -0.4377 -0.4376 0.2226 0.2244 0.3795 0.3796 0.7364 0.7400 k =-0.1610 0.3564-0.1511 ( 53262 PWs) bands (ev): -20.0182 -20.0046 -19.8687 -19.8548 -19.6325 -19.6178 -19.5452 -19.5303 -13.5861 -13.5678 -13.5051 -13.4729 -12.6288 -12.5552 -12.5370 -12.5049 -11.4658 -11.3613 -11.3321 -11.3225 -8.6015 -8.5297 -8.4375 -8.4049 -7.7151 -7.6754 -6.7644 -6.7267 -6.3948 -6.3824 -6.3526 -6.3429 -5.9081 -5.8725 -5.7770 -5.7546 -5.3154 -5.2450 -4.8967 -4.8348 -4.7612 -4.7523 -4.5184 -4.4516 -4.4097 -4.3150 -4.2217 -4.1924 -4.1464 -4.1068 -4.0208 -3.9764 -3.8959 -3.7992 -3.6524 -3.5371 -3.5295 -3.4936 -3.4511 -3.3030 -3.1876 -3.1429 -3.0121 -2.9895 -2.9203 -2.9022 -2.6059 -2.5916 -2.5351 -2.5298 -2.4093 -2.3648 -1.5108 -1.5066 -1.4303 -1.4238 -1.3054 -1.2952 -1.2610 -1.2482 -0.9178 -0.8943 -0.5492 -0.4363 -0.1345 -0.1301 0.3638 0.3728 0.7192 0.7264 k =-0.1681 0.3563 0.4355 ( 53271 PWs) bands (ev): -20.0181 -20.0047 -19.8687 -19.8547 -19.6325 -19.6178 -19.5452 -19.5303 -13.5910 -13.5631 -13.4988 -13.4792 -12.6013 -12.5839 -12.5407 -12.5020 -11.4347 -11.3771 -11.3478 -11.3210 -8.5688 -8.5210 -8.4713 -8.4159 -7.6983 -7.6873 -6.7657 -6.7278 -6.3929 -6.3858 -6.3505 -6.3431 -5.9039 -5.8654 -5.7839 -5.7627 -5.3232 -5.2335 -4.8651 -4.8418 -4.7895 -4.7507 -4.5074 -4.4665 -4.3580 -4.2979 -4.2527 -4.2317 -4.1435 -4.1109 -3.9988 -3.9654 -3.8822 -3.8583 -3.6441 -3.5621 -3.5279 -3.5034 -3.3628 -3.3499 -3.1875 -3.1243 -3.0148 -3.0005 -2.9147 -2.9082 -2.6060 -2.5883 -2.5387 -2.5339 -2.3965 -2.3692 -1.5111 -1.5079 -1.4299 -1.4248 -1.3109 -1.2945 -1.2604 -1.2471 -0.9098 -0.9035 -0.5238 -0.4570 -0.1363 -0.1264 0.3615 0.3739 0.7155 0.7271 k =-0.1645 0.3564 0.1422 ( 53240 PWs) bands (ev): -20.0182 -20.0046 -19.8687 -19.8547 -19.6324 -19.6178 -19.5452 -19.5303 -13.5948 -13.5406 -13.5304 -13.4664 -12.6196 -12.5580 -12.5304 -12.5198 -11.4382 -11.3728 -11.3439 -11.3256 -8.5748 -8.5194 -8.4447 -8.4380 -7.7183 -7.6681 -6.7830 -6.7074 -6.3942 -6.3835 -6.3537 -6.3414 -5.8937 -5.8742 -5.7927 -5.7547 -5.3505 -5.1780 -4.9165 -4.9007 -4.7383 -4.6767 -4.5532 -4.4788 -4.4124 -4.2776 -4.2335 -4.2087 -4.1260 -4.1101 -4.0301 -3.9438 -3.9136 -3.8173 -3.6423 -3.5550 -3.5227 -3.5070 -3.4289 -3.2987 -3.1808 -3.1517 -3.0132 -2.9892 -2.9240 -2.8989 -2.6021 -2.5955 -2.5342 -2.5334 -2.4006 -2.3711 -1.5124 -1.5051 -1.4317 -1.4223 -1.3008 -1.2956 -1.2619 -1.2514 -0.9164 -0.8990 -0.5137 -0.4666 -0.1402 -0.1259 0.3607 0.3790 0.7167 0.7256 k = 0.4901 0.3564-0.1334 ( 53219 PWs) bands (ev): -20.0181 -20.0047 -19.8687 -19.8548 -19.6325 -19.6178 -19.5451 -19.5303 -13.5908 -13.5629 -13.4993 -13.4794 -12.6100 -12.5888 -12.5302 -12.4967 -11.4009 -11.3847 -11.3564 -11.3431 -8.5948 -8.5222 -8.4367 -8.4140 -7.7001 -7.6861 -6.7662 -6.7284 -6.3910 -6.3872 -6.3516 -6.3457 -5.8964 -5.8569 -5.7856 -5.7798 -5.3222 -5.2294 -4.8696 -4.8436 -4.7925 -4.7306 -4.5447 -4.4941 -4.3794 -4.3166 -4.2153 -4.1760 -4.1315 -4.1163 -4.0146 -3.9840 -3.9221 -3.8181 -3.5706 -3.5437 -3.5253 -3.4982 -3.3982 -3.3845 -3.1891 -3.1429 -3.0162 -3.0022 -2.9116 -2.9009 -2.6018 -2.5988 -2.5340 -2.5323 -2.3902 -2.3605 -1.5108 -1.5076 -1.4304 -1.4253 -1.2997 -1.2980 -1.2551 -1.2535 -0.9104 -0.9025 -0.5337 -0.4674 -0.1371 -0.1272 0.3607 0.3749 0.7204 0.7310 ------ SPIN DOWN ---------- k = 0.1610 0.3564 0.1510 ( 53262 PWs) bands (ev): -19.9046 -19.8908 -19.7561 -19.7422 -19.5137 -19.4989 -19.4210 -19.4060 -13.5565 -13.5405 -13.4764 -13.4444 -12.5984 -12.5246 -12.5050 -12.4731 -11.4503 -11.3454 -11.3158 -11.3059 -8.5799 -8.5032 -8.4019 -8.3741 -7.6095 -7.5678 -6.6898 -6.6514 -6.2797 -6.2693 -5.9921 -5.9787 -5.8656 -5.8259 -5.7375 -5.7199 -5.2990 -5.2292 -4.8741 -4.8182 -4.7495 -4.7340 -4.4920 -4.4301 -4.3602 -4.2858 -4.1479 -4.1184 -4.0927 -4.0535 -3.9923 -3.9466 -3.8737 -3.7840 -3.5211 -3.4885 -3.4459 -3.4219 -3.3787 -3.2556 -3.1281 -3.0703 -2.9731 -2.9414 -2.8012 -2.7649 -2.5501 -2.5329 -2.2683 -2.2634 -1.1214 -1.1042 -1.0918 -1.0781 -1.0396 -1.0266 -0.9768 -0.9731 -0.7999 -0.7938 -0.6500 -0.6329 -0.3368 -0.2286 -0.0073 -0.0044 0.5037 0.5094 2.3565 2.3677 k = 0.1681 0.3564-0.4356 ( 53271 PWs) bands (ev): -19.9045 -19.8909 -19.7561 -19.7422 -19.5137 -19.4989 -19.4210 -19.4060 -13.5622 -13.5349 -13.4702 -13.4507 -12.5716 -12.5519 -12.5094 -12.4702 -11.4189 -11.3613 -11.3312 -11.3048 -8.5493 -8.4985 -8.4307 -8.3838 -7.5940 -7.5785 -6.6913 -6.6525 -6.2762 -6.2743 -5.9855 -5.9824 -5.8575 -5.8205 -5.7457 -5.7296 -5.3075 -5.2162 -4.8444 -4.8274 -4.7704 -4.7378 -4.4810 -4.4500 -4.3189 -4.2650 -4.1704 -4.1547 -4.0822 -4.0485 -3.9772 -3.9435 -3.8684 -3.8424 -3.5168 -3.4816 -3.4520 -3.4178 -3.3261 -3.2849 -3.1369 -3.0735 -2.9687 -2.9362 -2.7888 -2.7795 -2.5437 -2.5356 -2.2669 -2.2652 -1.1157 -1.1115 -1.0874 -1.0829 -1.0354 -1.0326 -0.9802 -0.9704 -0.7987 -0.7930 -0.6464 -0.6393 -0.3134 -0.2482 -0.0105 -0.0015 0.5006 0.5114 2.3551 2.3678 k = 0.1646 0.3564-0.1423 ( 53240 PWs) bands (ev): -19.9046 -19.8909 -19.7561 -19.7421 -19.5136 -19.4989 -19.4210 -19.4060 -13.5660 -13.5125 -13.5017 -13.4378 -12.5890 -12.5269 -12.5001 -12.4872 -11.4224 -11.3563 -11.3287 -11.3088 -8.5536 -8.4958 -8.4096 -8.4032 -7.6129 -7.5604 -6.7091 -6.6315 -6.2790 -6.2698 -5.9961 -5.9785 -5.8432 -5.8270 -5.7571 -5.7216 -5.3349 -5.1615 -4.8976 -4.8784 -4.7259 -4.6596 -4.5368 -4.4567 -4.3618 -4.2446 -4.1617 -4.1218 -4.0723 -4.0541 -4.0068 -3.9197 -3.8927 -3.8049 -3.4937 -3.4843 -3.4689 -3.4346 -3.3454 -3.2688 -3.1204 -3.0865 -2.9733 -2.9367 -2.7970 -2.7691 -2.5450 -2.5358 -2.2686 -2.2644 -1.1191 -1.1017 -1.0901 -1.0826 -1.0405 -1.0247 -0.9785 -0.9739 -0.8009 -0.7926 -0.6500 -0.6356 -0.3025 -0.2593 -0.0121 -0.0009 0.4987 0.5149 2.3565 2.3664 k = 0.1610-1.0691 0.1511 ( 53194 PWs) bands (ev): -19.8451 -19.8315 -19.7996 -19.7857 -19.4644 -19.4596 -19.4495 -19.4446 -13.5978 -13.5948 -13.4845 -13.4819 -12.5865 -12.5856 -12.5100 -12.5092 -11.3592 -11.3576 -11.3063 -11.3048 -8.4971 -8.4938 -8.3788 -8.3750 -7.4805 -7.4761 -6.5998 -6.5965 -6.2004 -6.1968 -5.9728 -5.9693 -5.9093 -5.9078 -5.7911 -5.7899 -5.4111 -5.4086 -5.0008 -4.9989 -4.9120 -4.9101 -4.6915 -4.6894 -4.3662 -4.3638 -4.1819 -4.1786 -4.1403 -4.1366 -4.0682 -4.0678 -3.8222 -3.8218 -3.5716 -3.5650 -3.4397 -3.4390 -3.3158 -3.3151 -2.9975 -2.9958 -2.9114 -2.9087 -2.6914 -2.6872 -2.2955 -2.2885 -2.2212 -2.2197 -1.1462 -1.1454 -1.0789 -1.0786 -1.0079 -1.0055 -0.9669 -0.9630 -0.7738 -0.7696 -0.4172 -0.4134 -0.2403 -0.2397 0.2557 0.2575 0.5458 0.5465 2.3663 2.3721 k = 0.1681-1.0691-0.4355 ( 53170 PWs) bands (ev): -19.8451 -19.8315 -19.7996 -19.7857 -19.4643 -19.4595 -19.4495 -19.4446 -13.5979 -13.5949 -13.4845 -13.4818 -12.5825 -12.5815 -12.5143 -12.5135 -11.3545 -11.3527 -11.3111 -11.3093 -8.4936 -8.4903 -8.3824 -8.3785 -7.4838 -7.4795 -6.5907 -6.5874 -6.1995 -6.1958 -5.9738 -5.9703 -5.8919 -5.8902 -5.8165 -5.8151 -5.4044 -5.4017 -5.0068 -5.0047 -4.9368 -4.9348 -4.6813 -4.6791 -4.3648 -4.3611 -4.1808 -4.1764 -4.1204 -4.1175 -4.0211 -4.0205 -3.8799 -3.8796 -3.5770 -3.5702 -3.4144 -3.4136 -3.3302 -3.3293 -2.9926 -2.9909 -2.9293 -2.9270 -2.6795 -2.6756 -2.2951 -2.2880 -2.2224 -2.2210 -1.1567 -1.1556 -1.0690 -1.0684 -1.0079 -1.0054 -0.9661 -0.9622 -0.7737 -0.7695 -0.4168 -0.4130 -0.2421 -0.2413 0.2574 0.2592 0.5429 0.5437 2.3675 2.3733 k = 0.1645-1.0691-0.1422 ( 53228 PWs) bands (ev): -19.8451 -19.8315 -19.7996 -19.7857 -19.4644 -19.4595 -19.4495 -19.4446 -13.5976 -13.5946 -13.4848 -13.4822 -12.5833 -12.5823 -12.5135 -12.5126 -11.3552 -11.3535 -11.3103 -11.3085 -8.4955 -8.4921 -8.3808 -8.3769 -7.4807 -7.4763 -6.5979 -6.5946 -6.2002 -6.1966 -5.9724 -5.9689 -5.8957 -5.8937 -5.8093 -5.8074 -5.4194 -5.4169 -4.9857 -4.9834 -4.9167 -4.9149 -4.6830 -4.6813 -4.3870 -4.3843 -4.1782 -4.1763 -4.1270 -4.1255 -4.0383 -4.0381 -3.8716 -3.8709 -3.5719 -3.5653 -3.3915 -3.3911 -3.3467 -3.3466 -2.9951 -2.9932 -2.9179 -2.9150 -2.6885 -2.6842 -2.2939 -2.2867 -2.2221 -2.2205 -1.1491 -1.1482 -1.0738 -1.0733 -1.0112 -1.0087 -0.9663 -0.9624 -0.7738 -0.7697 -0.4173 -0.4135 -0.2396 -0.2389 0.2547 0.2564 0.5462 0.5469 2.3671 2.3729 k =-0.4901 0.3564 0.1334 ( 53219 PWs) bands (ev): -19.9044 -19.8909 -19.7562 -19.7422 -19.5137 -19.4989 -19.4210 -19.4060 -13.5621 -13.5347 -13.4704 -13.4511 -12.5802 -12.5575 -12.4986 -12.4646 -11.3847 -11.3690 -11.3402 -11.3271 -8.5729 -8.4997 -8.4032 -8.3770 -7.5932 -7.5803 -6.6924 -6.6521 -6.2766 -6.2736 -5.9920 -5.9823 -5.8524 -5.8103 -5.7510 -5.7433 -5.3063 -5.2111 -4.8522 -4.8272 -4.7687 -4.7159 -4.5098 -4.4756 -4.3377 -4.2765 -4.1441 -4.0952 -4.0761 -4.0679 -3.9910 -3.9554 -3.9039 -3.8036 -3.4896 -3.4703 -3.4204 -3.3885 -3.3429 -3.3247 -3.1345 -3.0908 -2.9707 -2.9595 -2.7845 -2.7749 -2.5452 -2.5344 -2.2653 -2.2633 -1.1084 -1.1051 -1.0886 -1.0853 -1.0323 -1.0284 -0.9796 -0.9724 -0.7991 -0.7929 -0.6440 -0.6397 -0.3222 -0.2591 -0.0101 -0.0012 0.5015 0.5126 2.3553 2.3686 k =-0.4830 0.3564-0.4532 ( 53244 PWs) bands (ev): -19.9044 -19.8909 -19.7562 -19.7421 -19.5138 -19.4988 -19.4210 -19.4060 -13.5729 -13.5039 -13.4969 -13.4443 -12.5901 -12.5441 -12.5169 -12.4478 -11.4056 -11.3914 -11.3156 -11.3094 -8.6094 -8.4782 -8.3874 -8.3753 -7.5991 -7.5737 -6.7145 -6.6358 -6.2778 -6.2736 -5.9892 -5.9823 -5.8711 -5.7945 -5.7480 -5.7416 -5.3423 -5.1403 -4.8971 -4.8636 -4.7143 -4.7136 -4.5341 -4.4934 -4.3387 -4.2308 -4.1178 -4.1051 -4.0947 -4.0744 -3.9800 -3.9585 -3.9518 -3.7487 -3.4991 -3.4779 -3.4270 -3.4077 -3.3325 -3.3136 -3.1506 -3.0669 -2.9783 -2.9571 -2.7861 -2.7729 -2.5481 -2.5313 -2.2645 -2.2631 -1.1140 -1.1081 -1.0867 -1.0829 -1.0363 -1.0293 -0.9815 -0.9654 -0.7995 -0.7912 -0.6459 -0.6369 -0.3539 -0.2277 -0.0146 0.0019 0.4965 0.5174 2.3519 2.3726 k =-0.4901-1.0691 0.1335 ( 53184 PWs) bands (ev): -19.8452 -19.8315 -19.7996 -19.7857 -19.4643 -19.4596 -19.4495 -19.4446 -13.5999 -13.5969 -13.4824 -13.4797 -12.5727 -12.5717 -12.5247 -12.5239 -11.3402 -11.3395 -11.3240 -11.3232 -8.4667 -8.4635 -8.4110 -8.4071 -7.4847 -7.4803 -6.5936 -6.5903 -6.1989 -6.1953 -5.9656 -5.9619 -5.9053 -5.9034 -5.7940 -5.7922 -5.4141 -5.4114 -4.9984 -4.9968 -4.9045 -4.9025 -4.7275 -4.7258 -4.3177 -4.3142 -4.2350 -4.2321 -4.1314 -4.1290 -4.0142 -4.0132 -3.8777 -3.8770 -3.5799 -3.5734 -3.4282 -3.4275 -3.3327 -3.3318 -2.9653 -2.9637 -2.8893 -2.8864 -2.7120 -2.7073 -2.2969 -2.2899 -2.2209 -2.2194 -1.1433 -1.1424 -1.0884 -1.0881 -1.0115 -1.0090 -0.9670 -0.9631 -0.7740 -0.7698 -0.4164 -0.4126 -0.2317 -0.2311 0.2560 0.2577 0.5463 0.5470 2.3662 2.3721 k =-0.4830-1.0691-0.4531 ( 53192 PWs) bands (ev): -19.8452 -19.8315 -19.7996 -19.7857 -19.4643 -19.4596 -19.4494 -19.4446 -13.6004 -13.5975 -13.4817 -13.4791 -12.5762 -12.5754 -12.5209 -12.5202 -11.3469 -11.3467 -11.3170 -11.3168 -8.4664 -8.4635 -8.4105 -8.4069 -7.4882 -7.4838 -6.5850 -6.5817 -6.1986 -6.1950 -5.9682 -5.9645 -5.9128 -5.9114 -5.7842 -5.7830 -5.4202 -5.4175 -4.9993 -4.9975 -4.9332 -4.9308 -4.6829 -4.6814 -4.3564 -4.3526 -4.2101 -4.2055 -4.1249 -4.1216 -4.0513 -4.0499 -3.8342 -3.8338 -3.5676 -3.5609 -3.4708 -3.4703 -3.3142 -3.3135 -2.9769 -2.9756 -2.8825 -2.8800 -2.7075 -2.7031 -2.3007 -2.2941 -2.2186 -2.2176 -1.1429 -1.1421 -1.0923 -1.0921 -1.0060 -1.0036 -0.9684 -0.9644 -0.7743 -0.7701 -0.4169 -0.4131 -0.2313 -0.2308 0.2566 0.2583 0.5441 0.5448 2.3658 2.3717 k =-0.1610 0.3564-0.1511 ( 53262 PWs) bands (ev): -19.9046 -19.8909 -19.7561 -19.7422 -19.5137 -19.4988 -19.4210 -19.4060 -13.5573 -13.5395 -13.4766 -13.4444 -12.5983 -12.5251 -12.5046 -12.4731 -11.4503 -11.3453 -11.3160 -11.3058 -8.5790 -8.5044 -8.4033 -8.3723 -7.6091 -7.5682 -6.6900 -6.6512 -6.2805 -6.2686 -5.9921 -5.9787 -5.8641 -5.8279 -5.7380 -5.7190 -5.2995 -5.2286 -4.8740 -4.8191 -4.7492 -4.7337 -4.4913 -4.4319 -4.3607 -4.2839 -4.1446 -4.1211 -4.0908 -4.0558 -3.9922 -3.9469 -3.8735 -3.7840 -3.5209 -3.4921 -3.4434 -3.4220 -3.3780 -3.2558 -3.1265 -3.0718 -2.9700 -2.9443 -2.8013 -2.7647 -2.5531 -2.5301 -2.2679 -2.2637 -1.1213 -1.1036 -1.0917 -1.0786 -1.0398 -1.0266 -0.9780 -0.9718 -0.7991 -0.7945 -0.6500 -0.6329 -0.3369 -0.2287 -0.0071 -0.0046 0.5036 0.5095 2.3606 2.3636 k =-0.1681 0.3563 0.4355 ( 53271 PWs) bands (ev): -19.9045 -19.8910 -19.7561 -19.7421 -19.5137 -19.4989 -19.4210 -19.4060 -13.5625 -13.5345 -13.4703 -13.4508 -12.5713 -12.5522 -12.5094 -12.4702 -11.4190 -11.3609 -11.3317 -11.3047 -8.5483 -8.4985 -8.4343 -8.3811 -7.5920 -7.5805 -6.6916 -6.6522 -6.2780 -6.2725 -5.9885 -5.9791 -5.8567 -5.8218 -5.7470 -5.7279 -5.3072 -5.2166 -4.8444 -4.8277 -4.7704 -4.7377 -4.4802 -4.4512 -4.3185 -4.2650 -4.1676 -4.1547 -4.0847 -4.0513 -3.9756 -3.9417 -3.8687 -3.8429 -3.5158 -3.4808 -3.4544 -3.4181 -3.3254 -3.2850 -3.1351 -3.0749 -2.9650 -2.9398 -2.7894 -2.7787 -2.5486 -2.5309 -2.2667 -2.2653 -1.1155 -1.1110 -1.0881 -1.0827 -1.0363 -1.0318 -0.9792 -0.9714 -0.7984 -0.7932 -0.6456 -0.6401 -0.3134 -0.2484 -0.0105 -0.0015 0.5008 0.5113 2.3562 2.3667 k =-0.1645 0.3564 0.1422 ( 53240 PWs) bands (ev): -19.9045 -19.8909 -19.7562 -19.7421 -19.5137 -19.4989 -19.4210 -19.4060 -13.5661 -13.5124 -13.5017 -13.4379 -12.5890 -12.5270 -12.5001 -12.4870 -11.4224 -11.3567 -11.3279 -11.3092 -8.5518 -8.4989 -8.4106 -8.4009 -7.6126 -7.5607 -6.7095 -6.6312 -6.2793 -6.2696 -5.9980 -5.9762 -5.8433 -5.8273 -5.7572 -5.7214 -5.3350 -5.1612 -4.8976 -4.8787 -4.7255 -4.6598 -4.5369 -4.4570 -4.3615 -4.2446 -4.1633 -4.1193 -4.0729 -4.0537 -4.0076 -3.9209 -3.8913 -3.8052 -3.4943 -3.4821 -3.4695 -3.4361 -3.3452 -3.2685 -3.1181 -3.0886 -2.9695 -2.9406 -2.7971 -2.7689 -2.5488 -2.5322 -2.2686 -2.2643 -1.1185 -1.1019 -1.0901 -1.0827 -1.0408 -1.0246 -0.9799 -0.9725 -0.8005 -0.7930 -0.6497 -0.6359 -0.3028 -0.2592 -0.0120 -0.0009 0.4987 0.5149 2.3573 2.3657 k = 0.4901 0.3564-0.1334 ( 53219 PWs) bands (ev): -19.9044 -19.8909 -19.7562 -19.7422 -19.5137 -19.4989 -19.4210 -19.4060 -13.5623 -13.5343 -13.4707 -13.4510 -12.5800 -12.5577 -12.4984 -12.4646 -11.3847 -11.3691 -11.3400 -11.3271 -8.5725 -8.5010 -8.3995 -8.3798 -7.5939 -7.5796 -6.6919 -6.6525 -6.2771 -6.2731 -5.9895 -5.9850 -5.8511 -5.8119 -5.7496 -5.7443 -5.3058 -5.2117 -4.8525 -4.8257 -4.7703 -4.7151 -4.5093 -4.4758 -4.3401 -4.2744 -4.1427 -4.0975 -4.0764 -4.0656 -3.9903 -3.9571 -3.9040 -3.8033 -3.4948 -3.4649 -3.4204 -3.3893 -3.3420 -3.3255 -3.1339 -3.0913 -2.9732 -2.9570 -2.7835 -2.7759 -2.5447 -2.5350 -2.2647 -2.2638 -1.1082 -1.1049 -1.0902 -1.0839 -1.0325 -1.0284 -0.9808 -0.9711 -0.7984 -0.7937 -0.6447 -0.6390 -0.3223 -0.2591 -0.0101 -0.0012 0.5017 0.5125 2.3568 2.3672 highest occupied, lowest unoccupied level (ev): 0.7475 2.3519 ! total energy = -693.89062842 Ry Harris-Foulkes estimate = -693.89062843 Ry estimated scf accuracy < 0.00000001 Ry The total energy is the sum of the following terms: one-electron contribution = -731.30763652 Ry hartree contribution = 437.69254639 Ry xc contribution = -174.39388027 Ry ewald contribution = -225.88165802 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00156968 -0.00135913 0.00011534 atom 3 type 3 force = -0.00029717 -0.00138654 0.00071735 atom 4 type 2 force = -0.00110793 -0.00368713 -0.00031875 atom 5 type 4 force = 0.00087685 -0.00302164 0.00084563 atom 6 type 2 force = 0.00077314 -0.00044896 0.00148434 atom 7 type 4 force = -0.00088208 0.00019402 -0.00012146 atom 8 type 4 force = 0.00122712 0.00153186 0.00033440 atom 9 type 4 force = -0.00029178 -0.00075195 0.00015998 atom 10 type 2 force = 0.00227685 0.00003299 -0.00183782 atom 11 type 2 force = 0.00095087 -0.00072708 0.00149771 atom 12 type 4 force = -0.00042308 0.00157765 0.00128787 atom 13 type 4 force = -0.00009581 0.00035006 -0.00052805 atom 14 type 4 force = 0.00033410 -0.00098921 0.00014324 atom 15 type 2 force = -0.00179228 -0.00037739 0.00019171 atom 16 type 3 force = -0.00156968 0.00135913 -0.00011534 atom 17 type 3 force = 0.00029717 0.00138654 -0.00071735 atom 18 type 2 force = 0.00110793 0.00368713 0.00031875 atom 19 type 4 force = -0.00087685 0.00302164 -0.00084563 atom 20 type 2 force = -0.00077314 0.00044896 -0.00148434 atom 21 type 4 force = 0.00088208 -0.00019402 0.00012146 atom 22 type 4 force = -0.00122712 -0.00153186 -0.00033440 atom 23 type 4 force = 0.00029178 0.00075195 -0.00015998 atom 24 type 2 force = -0.00227685 -0.00003299 0.00183782 atom 25 type 2 force = -0.00095087 0.00072708 -0.00149771 atom 26 type 4 force = 0.00042308 -0.00157765 -0.00128787 atom 27 type 4 force = 0.00009581 -0.00035006 0.00052805 atom 28 type 4 force = -0.00033410 0.00098921 -0.00014324 atom 29 type 2 force = 0.00179228 0.00037739 -0.00019171 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = -0.00115322 0.00002782 0.00103425 atom 32 type 3 force = 0.00109003 0.00009610 0.00004155 atom 33 type 2 force = 0.00174838 -0.00249085 0.00108894 atom 34 type 4 force = -0.00111076 -0.00348896 -0.00129896 atom 35 type 2 force = -0.00034955 -0.00032935 -0.00139378 atom 36 type 4 force = 0.00083733 0.00006094 0.00007850 atom 37 type 4 force = -0.00136036 0.00169192 -0.00040568 atom 38 type 4 force = 0.00016346 -0.00082343 -0.00030610 atom 39 type 2 force = -0.00236319 -0.00181361 0.00019322 atom 40 type 2 force = -0.00094774 -0.00067323 -0.00104363 atom 41 type 4 force = 0.00034741 0.00167117 -0.00142165 atom 42 type 4 force = 0.00007918 0.00029757 0.00049347 atom 43 type 4 force = -0.00032735 -0.00104675 -0.00035089 atom 44 type 2 force = 0.00018489 -0.00223885 -0.00107377 atom 45 type 3 force = 0.00115322 -0.00002782 -0.00103425 atom 46 type 3 force = -0.00109003 -0.00009610 -0.00004155 atom 47 type 2 force = -0.00174838 0.00249085 -0.00108894 atom 48 type 4 force = 0.00111076 0.00348896 0.00129896 atom 49 type 2 force = 0.00034955 0.00032935 0.00139378 atom 50 type 4 force = -0.00083733 -0.00006094 -0.00007850 atom 51 type 4 force = 0.00136036 -0.00169192 0.00040568 atom 52 type 4 force = -0.00016346 0.00082343 0.00030610 atom 53 type 2 force = 0.00236319 0.00181361 -0.00019322 atom 54 type 2 force = 0.00094774 0.00067323 0.00104363 atom 55 type 4 force = -0.00034741 -0.00167117 0.00142165 atom 56 type 4 force = -0.00007918 -0.00029757 -0.00049347 atom 57 type 4 force = 0.00032735 0.00104675 0.00035089 atom 58 type 2 force = -0.00018489 0.00223885 0.00107377 Total force = 0.015760 Total SCF correction = 0.000125 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.21 0.00000785 -0.00000114 -0.00000331 1.15 -0.17 -0.49 -0.00000114 -0.00001283 -0.00000212 -0.17 -1.89 -0.31 -0.00000331 -0.00000212 0.00000070 -0.49 -0.31 0.10 number of scf cycles = 12 number of bfgs steps = 11 enthalpy old = -693.8901556368 Ry enthalpy new = -693.8906284206 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0415656085 bohr new conv_thr = 0.0000000369 Ry new unit-cell volume = 4046.69968 a.u.^3 ( 599.65902 Ang^3 ) density = 1.44971 g/cm^3 CELL_PARAMETERS (angstrom) 10.578048162 -0.000591815 0.141699442 -0.000267763 4.821690481 0.000125707 -0.303173065 0.000342701 11.753019572 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.549848535 0.992286621 11.806251512 O 0.433582702 0.959152973 10.174756077 C 9.177146205 2.489585556 10.026310239 H 8.821726204 3.330802009 9.428236572 C 0.667607123 2.588351208 8.460547208 H 1.353799011 1.870945750 7.998566978 H 1.270361797 3.398750464 8.892827797 H 0.020969342 3.036754489 7.697479474 C 8.304706523 1.985385962 11.010301544 C 6.967943997 2.658932167 11.207673672 H 7.394585706 3.430205994 0.226770428 H 6.223650283 1.938732347 11.563816782 H 6.614643194 3.154855764 10.296044802 C -0.133280127 1.954912559 9.570824622 O 1.724758798 3.829154746 0.088593208 O 9.841024631 3.862288394 1.720088654 C 1.097461129 2.331855811 1.868534492 H 1.452881130 1.490639358 2.466608148 C 9.607000211 2.233090159 3.434297513 H 8.920808322 2.950495617 3.896277753 H 9.004245537 1.422690903 3.002016924 H 10.253638002 1.784686878 4.197365257 C 1.969900811 2.836055405 0.884543177 C 3.306663336 2.162509200 0.687171049 H 2.880021628 1.391235373 11.668074303 H 4.050957051 2.882709020 0.331027949 H 3.659964140 1.666585603 1.598799919 C 10.407887461 2.866528808 2.324020109 Cu 5.137303672 2.410720683 5.947422360 O 6.863549433 3.401511130 6.039307375 O 4.399616960 3.371981655 7.524073618 C 6.234973825 0.080089980 7.815182008 H 6.589946334 0.920216734 8.413005650 C 4.166661284 0.177300702 9.239448621 H 3.480301470 4.281341643 9.701728664 H 3.563420433 0.987903722 8.807570580 H 4.813189266 0.625186301 10.002422847 C 7.107563605 4.394986418 6.831456061 C 8.444279151 0.247848602 6.633841785 H 8.320320339 1.019561431 5.861440291 H 9.188288730 4.349305131 6.277577355 H 8.797800206 0.743905266 7.544901146 C 4.965991043 4.365210347 8.128102499 O 3.411057911 1.419930237 5.855537346 O 5.874990373 1.449459712 4.370771113 C 4.039633509 4.741351387 4.079662713 H 3.684661000 3.901224633 3.481839071 C 6.107946060 4.644140665 2.655396111 H 6.794305864 0.540099724 2.193116057 H 6.711186901 3.833537645 3.087274141 H 5.461418068 4.196255065 1.892421884 C 3.167043729 0.426454949 5.063388670 C 1.830328182 4.573592764 5.261002936 H 1.954286994 3.801879936 6.033404430 H 1.086318604 0.472136236 5.617267376 H 1.476807128 4.077536101 4.349943585 C 5.308616301 0.456231020 3.766742232 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.74505, renormalised to 178.00000 total cpu time spent up to now is 4831.7 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.8 total cpu time spent up to now is 4886.1 secs total energy = -693.84367275 Ry Harris-Foulkes estimate = -691.16654774 Ry estimated scf accuracy < 0.04415468 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.36 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.48E-05, avg # of iterations = 4.4 total cpu time spent up to now is 4928.8 secs total energy = -693.87034910 Ry Harris-Foulkes estimate = -693.94986165 Ry estimated scf accuracy < 0.25177339 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.31 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.48E-05, avg # of iterations = 4.0 total cpu time spent up to now is 4958.9 secs total energy = -693.89278929 Ry Harris-Foulkes estimate = -693.89561104 Ry estimated scf accuracy < 0.01657988 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.31E-06, avg # of iterations = 1.2 total cpu time spent up to now is 4976.2 secs total energy = -693.88962632 Ry Harris-Foulkes estimate = -693.89326364 Ry estimated scf accuracy < 0.01009607 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.67E-06, avg # of iterations = 3.0 total cpu time spent up to now is 4999.7 secs total energy = -693.89089908 Ry Harris-Foulkes estimate = -693.89106918 Ry estimated scf accuracy < 0.00030170 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.69E-07, avg # of iterations = 4.0 total cpu time spent up to now is 5036.2 secs total energy = -693.89106542 Ry Harris-Foulkes estimate = -693.89110355 Ry estimated scf accuracy < 0.00014096 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.92E-08, avg # of iterations = 3.0 total cpu time spent up to now is 5056.5 secs total energy = -693.89106180 Ry Harris-Foulkes estimate = -693.89107372 Ry estimated scf accuracy < 0.00003027 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.70E-08, avg # of iterations = 4.0 total cpu time spent up to now is 5084.6 secs total energy = -693.89106870 Ry Harris-Foulkes estimate = -693.89106915 Ry estimated scf accuracy < 0.00000094 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.31E-10, avg # of iterations = 5.0 total cpu time spent up to now is 5120.6 secs total energy = -693.89106894 Ry Harris-Foulkes estimate = -693.89106924 Ry estimated scf accuracy < 0.00000081 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 10 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.57E-10, avg # of iterations = 4.0 total cpu time spent up to now is 5144.6 secs total energy = -693.89106903 Ry Harris-Foulkes estimate = -693.89106907 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 11 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.56E-11, avg # of iterations = 2.2 Magnetic moment per site: atom: 1 charge: 8.5291 magn: 0.6243 constr: 0.0000 atom: 2 charge: 3.4189 magn: 0.0634 constr: 0.0000 atom: 3 charge: 3.4207 magn: 0.0634 constr: 0.0000 atom: 4 charge: 0.6302 magn: 0.0014 constr: 0.0000 atom: 5 charge: 0.4234 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6283 magn: 0.0021 constr: 0.0000 atom: 7 charge: 0.4321 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.4060 magn: -0.0002 constr: 0.0000 atom: 9 charge: 0.4240 magn: 0.0003 constr: 0.0000 atom: 10 charge: 0.6021 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6276 magn: 0.0021 constr: 0.0000 atom: 12 charge: 0.4076 magn: -0.0002 constr: 0.0000 atom: 13 charge: 0.4330 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.4242 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6000 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.4189 magn: 0.0634 constr: 0.0000 atom: 17 charge: 3.4207 magn: 0.0634 constr: 0.0000 atom: 18 charge: 0.6302 magn: 0.0014 constr: 0.0000 atom: 19 charge: 0.4234 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6283 magn: 0.0021 constr: 0.0000 atom: 21 charge: 0.4321 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.4060 magn: -0.0002 constr: 0.0000 atom: 23 charge: 0.4240 magn: 0.0003 constr: 0.0000 atom: 24 charge: 0.6021 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6276 magn: 0.0021 constr: 0.0000 atom: 26 charge: 0.4076 magn: -0.0002 constr: 0.0000 atom: 27 charge: 0.4330 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.4242 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6000 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5288 magn: 0.6240 constr: 0.0000 atom: 31 charge: 3.4197 magn: 0.0633 constr: 0.0000 atom: 32 charge: 3.4213 magn: 0.0633 constr: 0.0000 atom: 33 charge: 0.6297 magn: 0.0014 constr: 0.0000 atom: 34 charge: 0.4240 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6296 magn: 0.0022 constr: 0.0000 atom: 36 charge: 0.4322 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.4058 magn: -0.0002 constr: 0.0000 atom: 38 charge: 0.4239 magn: 0.0003 constr: 0.0000 atom: 39 charge: 0.6012 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6273 magn: 0.0022 constr: 0.0000 atom: 41 charge: 0.4075 magn: -0.0002 constr: 0.0000 atom: 42 charge: 0.4324 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.4237 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6016 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.4197 magn: 0.0633 constr: 0.0000 atom: 46 charge: 3.4213 magn: 0.0633 constr: 0.0000 atom: 47 charge: 0.6297 magn: 0.0014 constr: 0.0000 atom: 48 charge: 0.4240 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6296 magn: 0.0022 constr: 0.0000 atom: 50 charge: 0.4322 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.4058 magn: -0.0002 constr: 0.0000 atom: 52 charge: 0.4239 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.6012 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6273 magn: 0.0022 constr: 0.0000 atom: 55 charge: 0.4075 magn: -0.0002 constr: 0.0000 atom: 56 charge: 0.4324 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.4237 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6016 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 5170.1 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1605 0.3565 0.1504 ( 53262 PWs) bands (ev): -20.0557 -20.0281 -19.9078 -19.8793 -19.6694 -19.6403 -19.5836 -19.5540 -13.6144 -13.5941 -13.5337 -13.5015 -12.6539 -12.5829 -12.5642 -12.5331 -11.4884 -11.3869 -11.3576 -11.3485 -8.6293 -8.5597 -8.4684 -8.4350 -7.7468 -7.7074 -6.7977 -6.7592 -6.4224 -6.4085 -6.3792 -6.3678 -5.9409 -5.9077 -5.8126 -5.7887 -5.3361 -5.2664 -4.9192 -4.8615 -4.7907 -4.7773 -4.5406 -4.4764 -4.4391 -4.3450 -4.2483 -4.2225 -4.1814 -4.1474 -4.0391 -3.9989 -3.9169 -3.8230 -3.6751 -3.5718 -3.5543 -3.5260 -3.4744 -3.3280 -3.2137 -3.1713 -3.0413 -3.0213 -2.9514 -2.9304 -2.6371 -2.6187 -2.5670 -2.5615 -2.4354 -2.3920 -1.5401 -1.5355 -1.4598 -1.4524 -1.3363 -1.3235 -1.2921 -1.2790 -0.9431 -0.9202 -0.5755 -0.4640 -0.1610 -0.1546 0.3311 0.3424 0.6930 0.6985 k = 0.1683 0.3565-0.4344 ( 53271 PWs) bands (ev): -20.0556 -20.0282 -19.9078 -19.8793 -19.6693 -19.6403 -19.5836 -19.5540 -13.6187 -13.5902 -13.5276 -13.5075 -12.6269 -12.6105 -12.5683 -12.5303 -11.4582 -11.4012 -11.3739 -11.3471 -8.5974 -8.5503 -8.5030 -8.4450 -7.7303 -7.7193 -6.7992 -6.7601 -6.4210 -6.4111 -6.3773 -6.3681 -5.9374 -5.9006 -5.8191 -5.7963 -5.3436 -5.2555 -4.8873 -4.8681 -4.8148 -4.7800 -4.5311 -4.4917 -4.3863 -4.3299 -4.2786 -4.2628 -4.1763 -4.1509 -4.0206 -3.9832 -3.9067 -3.8792 -3.6672 -3.5864 -3.5585 -3.5397 -3.3883 -3.3740 -3.2136 -3.1528 -3.0451 -3.0309 -2.9464 -2.9359 -2.6375 -2.6138 -2.5717 -2.5655 -2.4234 -2.3960 -1.5405 -1.5368 -1.4595 -1.4533 -1.3416 -1.3227 -1.2918 -1.2779 -0.9351 -0.9293 -0.5502 -0.4847 -0.1618 -0.1518 0.3287 0.3433 0.6889 0.6996 k = 0.1644 0.3565-0.1420 ( 53240 PWs) bands (ev): -20.0557 -20.0281 -19.9078 -19.8792 -19.6693 -19.6403 -19.5836 -19.5540 -13.6223 -13.5680 -13.5585 -13.4952 -12.6449 -12.5851 -12.5583 -12.5476 -11.4613 -11.3981 -11.3692 -11.3517 -8.6024 -8.5513 -8.4757 -8.4663 -7.7501 -7.7001 -6.8162 -6.7400 -6.4223 -6.4090 -6.3799 -6.3668 -5.9274 -5.9092 -5.8274 -5.7890 -5.3706 -5.2009 -4.9396 -4.9254 -4.7675 -4.7027 -4.5796 -4.5022 -4.4378 -4.3070 -4.2639 -4.2396 -4.1643 -4.1450 -4.0485 -3.9661 -3.9348 -3.8401 -3.6660 -3.5831 -3.5534 -3.5394 -3.4519 -3.3240 -3.2069 -3.1805 -3.0414 -3.0222 -2.9550 -2.9269 -2.6331 -2.6220 -2.5666 -2.5654 -2.4278 -2.3972 -1.5416 -1.5341 -1.4610 -1.4512 -1.3317 -1.3242 -1.2926 -1.2824 -0.9417 -0.9249 -0.5404 -0.4941 -0.1664 -0.1507 0.3285 0.3478 0.6897 0.6985 k = 0.1604-1.0695 0.1504 ( 53194 PWs) bands (ev): -19.9994 -19.9717 -19.9489 -19.9205 -19.6221 -19.6205 -19.5929 -19.5909 -13.6547 -13.6469 -13.5427 -13.5355 -12.6419 -12.6386 -12.5722 -12.5692 -11.4003 -11.3964 -11.3496 -11.3457 -8.5486 -8.5411 -8.4468 -8.4386 -7.6292 -7.6207 -6.7141 -6.7071 -6.4052 -6.3981 -6.3106 -6.3055 -5.9837 -5.9803 -5.8615 -5.8588 -5.4496 -5.4445 -5.0430 -5.0411 -4.9613 -4.9567 -4.7401 -4.7359 -4.4451 -4.4427 -4.2972 -4.2921 -4.2282 -4.2199 -4.1062 -4.1060 -3.8564 -3.8557 -3.6529 -3.6395 -3.5736 -3.5726 -3.4130 -3.4104 -3.0546 -3.0532 -3.0060 -3.0025 -2.8277 -2.8207 -2.5362 -2.5335 -2.4631 -2.4568 -2.3348 -2.3235 -1.6049 -1.6024 -1.4378 -1.4328 -1.3147 -1.3072 -1.2262 -1.2234 -0.8272 -0.8219 -0.4745 -0.4724 0.1879 0.1948 0.3485 0.3516 0.7120 0.7169 k = 0.1683-1.0695-0.4344 ( 53170 PWs) bands (ev): -19.9994 -19.9716 -19.9489 -19.9205 -19.6221 -19.6205 -19.5929 -19.5909 -13.6549 -13.6471 -13.5427 -13.5354 -12.6380 -12.6344 -12.5765 -12.5733 -11.3960 -11.3916 -11.3542 -11.3497 -8.5450 -8.5374 -8.4506 -8.4422 -7.6321 -7.6237 -6.7058 -6.6988 -6.4057 -6.3986 -6.3099 -6.3048 -5.9692 -5.9650 -5.8840 -5.8807 -5.4401 -5.4348 -5.0494 -5.0472 -4.9924 -4.9884 -4.7293 -4.7250 -4.4302 -4.4241 -4.3113 -4.3026 -4.2085 -4.2013 -4.0579 -4.0575 -3.9109 -3.9094 -3.6601 -3.6463 -3.5810 -3.5794 -3.3920 -3.3891 -3.0545 -3.0534 -3.0190 -3.0175 -2.8235 -2.8172 -2.5372 -2.5345 -2.4291 -2.4248 -2.3631 -2.3498 -1.6058 -1.6033 -1.4375 -1.4325 -1.3149 -1.3076 -1.2246 -1.2218 -0.8270 -0.8217 -0.4761 -0.4739 0.1897 0.1966 0.3427 0.3457 0.7157 0.7206 k = 0.1643-1.0695-0.1420 ( 53228 PWs) bands (ev): -19.9994 -19.9716 -19.9489 -19.9205 -19.6221 -19.6205 -19.5929 -19.5909 -13.6545 -13.6467 -13.5430 -13.5358 -12.6388 -12.6352 -12.5758 -12.5725 -11.3967 -11.3923 -11.3535 -11.3490 -8.5468 -8.5392 -8.4491 -8.4407 -7.6293 -7.6208 -6.7124 -6.7054 -6.4053 -6.3982 -6.3103 -6.3053 -5.9727 -5.9684 -5.8768 -5.8733 -5.4569 -5.4517 -5.0287 -5.0263 -4.9627 -4.9588 -4.7350 -4.7315 -4.4707 -4.4671 -4.2832 -4.2780 -4.2255 -4.2191 -4.0740 -4.0732 -3.9042 -3.9027 -3.6541 -3.6405 -3.5470 -3.5458 -3.4220 -3.4190 -3.0464 -3.0424 -3.0243 -3.0179 -2.8266 -2.8196 -2.5353 -2.5326 -2.4387 -2.4336 -2.3557 -2.3433 -1.6031 -1.6006 -1.4374 -1.4323 -1.3158 -1.3084 -1.2265 -1.2237 -0.8270 -0.8217 -0.4744 -0.4721 0.1855 0.1923 0.3500 0.3531 0.7129 0.7178 k =-0.4893 0.3565 0.1336 ( 53219 PWs) bands (ev): -20.0556 -20.0281 -19.9078 -19.8793 -19.6694 -19.6403 -19.5836 -19.5539 -13.6183 -13.5900 -13.5283 -13.5076 -12.6355 -12.6154 -12.5577 -12.5253 -11.4250 -11.4097 -11.3811 -11.3689 -8.6230 -8.5530 -8.4647 -8.4463 -7.7334 -7.7166 -6.7990 -6.7616 -6.4192 -6.4127 -6.3781 -6.3706 -5.9302 -5.8921 -5.8194 -5.8144 -5.3425 -5.2514 -4.8946 -4.8677 -4.8200 -4.7591 -4.5686 -4.5161 -4.4070 -4.3471 -4.2426 -4.2084 -4.1660 -4.1498 -4.0383 -4.0079 -3.9430 -3.8391 -3.5976 -3.5727 -3.5547 -3.5293 -3.4220 -3.4076 -3.2164 -3.1715 -3.0484 -3.0308 -2.9436 -2.9285 -2.6333 -2.6243 -2.5658 -2.5649 -2.4168 -2.3877 -1.5403 -1.5362 -1.4601 -1.4538 -1.3309 -1.3263 -1.2860 -1.2844 -0.9362 -0.9280 -0.5601 -0.4947 -0.1625 -0.1529 0.3278 0.3446 0.6935 0.7037 k =-0.4815 0.3565-0.4512 ( 53244 PWs) bands (ev): -20.0556 -20.0281 -19.9078 -19.8793 -19.6694 -19.6403 -19.5836 -19.5539 -13.6284 -13.5602 -13.5542 -13.5012 -12.6451 -12.6029 -12.5752 -12.5090 -11.4455 -11.4311 -11.3573 -11.3518 -8.6596 -8.5311 -8.4539 -8.4399 -7.7378 -7.7118 -6.8208 -6.7453 -6.4202 -6.4119 -6.3787 -6.3691 -5.9515 -5.8733 -5.8195 -5.8100 -5.3774 -5.1817 -4.9383 -4.9082 -4.7645 -4.7562 -4.5856 -4.5410 -4.4005 -4.2961 -4.2311 -4.2213 -4.1783 -4.1658 -4.0269 -4.0015 -3.9906 -3.7856 -3.6017 -3.5808 -3.5458 -3.5390 -3.4367 -3.4005 -3.2322 -3.1444 -3.0567 -3.0372 -2.9396 -2.9268 -2.6316 -2.6183 -2.5724 -2.5671 -2.4287 -2.3730 -1.5422 -1.5355 -1.4613 -1.4527 -1.3386 -1.3330 -1.2808 -1.2782 -0.9369 -0.9232 -0.5948 -0.4636 -0.1672 -0.1471 0.3238 0.3479 0.6878 0.7091 k =-0.4894-1.0696 0.1337 ( 53184 PWs) bands (ev): -19.9994 -19.9717 -19.9489 -19.9205 -19.6221 -19.6205 -19.5929 -19.5909 -13.6568 -13.6490 -13.5406 -13.5334 -12.6285 -12.6251 -12.5864 -12.5833 -11.3814 -11.3798 -11.3657 -11.3640 -8.5185 -8.5112 -8.4784 -8.4703 -7.6334 -7.6249 -6.7073 -6.7004 -6.4025 -6.3953 -6.3093 -6.3043 -5.9833 -5.9789 -5.8616 -5.8576 -5.4498 -5.4446 -5.0413 -5.0394 -4.9491 -4.9446 -4.7758 -4.7721 -4.3921 -4.3861 -4.3485 -4.3412 -4.2308 -4.2256 -4.0529 -4.0524 -3.9124 -3.9105 -3.6634 -3.6502 -3.5809 -3.5797 -3.3928 -3.3899 -3.0255 -3.0236 -2.9926 -2.9898 -2.8484 -2.8405 -2.5372 -2.5345 -2.4423 -2.4389 -2.3674 -2.3534 -1.6023 -1.5998 -1.4369 -1.4318 -1.3165 -1.3090 -1.2279 -1.2251 -0.8263 -0.8210 -0.4650 -0.4627 0.1880 0.1949 0.3505 0.3536 0.7069 0.7119 k =-0.4815-1.0696-0.4512 ( 53192 PWs) bands (ev): -19.9994 -19.9717 -19.9488 -19.9205 -19.6221 -19.6205 -19.5929 -19.5909 -13.6573 -13.6496 -13.5400 -13.5328 -12.6320 -12.6292 -12.5822 -12.5797 -11.3873 -11.3870 -11.3588 -11.3583 -8.5187 -8.5124 -8.4766 -8.4696 -7.6366 -7.6281 -6.6998 -6.6928 -6.4029 -6.3959 -6.3089 -6.3039 -5.9899 -5.9861 -5.8541 -5.8507 -5.4552 -5.4500 -5.0419 -5.0398 -4.9764 -4.9719 -4.7364 -4.7336 -4.4248 -4.4188 -4.3354 -4.3261 -4.2138 -4.2079 -4.0874 -4.0860 -3.8698 -3.8689 -3.6582 -3.6482 -3.6142 -3.6090 -3.3800 -3.3775 -3.0443 -3.0435 -2.9766 -2.9723 -2.8405 -2.8332 -2.5378 -2.5352 -2.4649 -2.4601 -2.3497 -2.3373 -1.6039 -1.6014 -1.4375 -1.4325 -1.3187 -1.3114 -1.2238 -1.2212 -0.8271 -0.8218 -0.4652 -0.4628 0.1873 0.1942 0.3482 0.3513 0.7083 0.7133 k =-0.1605 0.3565-0.1504 ( 53262 PWs) bands (ev): -20.0557 -20.0281 -19.9077 -19.8793 -19.6693 -19.6403 -19.5836 -19.5539 -13.6122 -13.5969 -13.5330 -13.5015 -12.6542 -12.5816 -12.5651 -12.5333 -11.4884 -11.3872 -11.3570 -11.3489 -8.6312 -8.5570 -8.4663 -8.4380 -7.7478 -7.7064 -6.7971 -6.7598 -6.4219 -6.4090 -6.3774 -6.3696 -5.9441 -5.9036 -5.8114 -5.7909 -5.3353 -5.2672 -4.9203 -4.8599 -4.7905 -4.7775 -4.5420 -4.4729 -4.4388 -4.3484 -4.2544 -4.2160 -4.1873 -4.1419 -4.0394 -3.9991 -3.9165 -3.8230 -3.6741 -3.5675 -3.5555 -3.5290 -3.4747 -3.3275 -3.2163 -3.1694 -3.0469 -3.0158 -2.9501 -2.9319 -2.6330 -2.6208 -2.5689 -2.5615 -2.4351 -2.3926 -1.5410 -1.5346 -1.4591 -1.4532 -1.3322 -1.3292 -1.2902 -1.2794 -0.9434 -0.9199 -0.5756 -0.4637 -0.1610 -0.1545 0.3328 0.3406 0.6878 0.7035 k =-0.1683 0.3565 0.4344 ( 53271 PWs) bands (ev): -20.0556 -20.0282 -19.9077 -19.8793 -19.6693 -19.6403 -19.5836 -19.5540 -13.6178 -13.5915 -13.5272 -13.5075 -12.6277 -12.6096 -12.5682 -12.5306 -11.4580 -11.4024 -11.3723 -11.3476 -8.5993 -8.5510 -8.4952 -8.4502 -7.7343 -7.7153 -6.7981 -6.7611 -6.4185 -6.4140 -6.3750 -6.3701 -5.9396 -5.8976 -5.8165 -5.7998 -5.3440 -5.2550 -4.8866 -4.8681 -4.8156 -4.7804 -4.5320 -4.4893 -4.3873 -4.3295 -4.2835 -4.2598 -4.1778 -4.1455 -4.0232 -3.9847 -3.9052 -3.8791 -3.6664 -3.5869 -3.5670 -3.5303 -3.3882 -3.3743 -3.2172 -3.1501 -3.0484 -3.0278 -2.9468 -2.9354 -2.6267 -2.6242 -2.5700 -2.5674 -2.4233 -2.3964 -1.5416 -1.5357 -1.4595 -1.4533 -1.3365 -1.3303 -1.2885 -1.2788 -0.9371 -0.9274 -0.5507 -0.4841 -0.1632 -0.1504 0.3301 0.3419 0.6857 0.7028 k =-0.1644 0.3565 0.1420 ( 53240 PWs) bands (ev): -20.0557 -20.0281 -19.9078 -19.8793 -19.6693 -19.6403 -19.5836 -19.5539 -13.6221 -13.5682 -13.5587 -13.4950 -12.6451 -12.5846 -12.5582 -12.5481 -11.4614 -11.3971 -11.3713 -11.3506 -8.6063 -8.5441 -8.4766 -8.4688 -7.7510 -7.6993 -6.8151 -6.7412 -6.4206 -6.4109 -6.3793 -6.3672 -5.9298 -5.9065 -5.8267 -5.7898 -5.3704 -5.2014 -4.9406 -4.9238 -4.7686 -4.7021 -4.5794 -4.5033 -4.4363 -4.3091 -4.2584 -4.2440 -4.1599 -4.1488 -4.0490 -3.9642 -3.9359 -3.8403 -3.6651 -3.5812 -3.5630 -3.5328 -3.4508 -3.3247 -3.2118 -3.1759 -3.0488 -3.0144 -2.9522 -2.9300 -2.6355 -2.6184 -2.5682 -2.5645 -2.4265 -2.3992 -1.5420 -1.5337 -1.4608 -1.4515 -1.3318 -1.3240 -1.2930 -1.2821 -0.9426 -0.9239 -0.5407 -0.4937 -0.1657 -0.1514 0.3281 0.3483 0.6875 0.7005 k = 0.4893 0.3565-0.1336 ( 53219 PWs) bands (ev): -20.0556 -20.0281 -19.9078 -19.8793 -19.6694 -19.6403 -19.5836 -19.5539 -13.6177 -13.5910 -13.5275 -13.5080 -12.6361 -12.6145 -12.5582 -12.5251 -11.4252 -11.4095 -11.3815 -11.3687 -8.6241 -8.5494 -8.4725 -8.4410 -7.7319 -7.7181 -6.8001 -6.7604 -6.4200 -6.4119 -6.3774 -6.3713 -5.9318 -5.8896 -5.8216 -5.8130 -5.3432 -5.2505 -4.8931 -4.8707 -4.8178 -4.7602 -4.5677 -4.5163 -4.4045 -4.3500 -4.2478 -4.2025 -4.1631 -4.1555 -4.0372 -4.0069 -3.9432 -3.8393 -3.5944 -3.5695 -3.5599 -3.5304 -3.4227 -3.4064 -3.2172 -3.1709 -3.0448 -3.0350 -2.9393 -2.9322 -2.6366 -2.6205 -2.5683 -2.5630 -2.4162 -2.3883 -1.5408 -1.5357 -1.4600 -1.4540 -1.3331 -1.3239 -1.2878 -1.2828 -0.9353 -0.9290 -0.5600 -0.4948 -0.1644 -0.1509 0.3301 0.3423 0.6913 0.7059 ------ SPIN DOWN ---------- k = 0.1605 0.3565 0.1504 ( 53262 PWs) bands (ev): -19.9420 -19.9143 -19.7952 -19.7666 -19.5506 -19.5213 -19.4594 -19.4295 -13.5857 -13.5657 -13.5052 -13.4731 -12.6233 -12.5531 -12.5315 -12.5015 -11.4729 -11.3709 -11.3415 -11.3319 -8.6067 -8.5344 -8.4342 -8.4016 -7.6405 -7.5999 -6.7230 -6.6835 -6.3057 -6.2924 -6.0187 -6.0050 -5.8970 -5.8629 -5.7739 -5.7535 -5.3202 -5.2500 -4.8966 -4.8454 -4.7791 -4.7581 -4.5147 -4.4567 -4.3896 -4.3135 -4.1712 -4.1515 -4.1251 -4.0954 -4.0130 -3.9715 -3.8945 -3.8068 -3.5425 -3.5276 -3.4756 -3.4453 -3.4010 -3.2817 -3.1522 -3.1002 -2.9994 -2.9768 -2.8321 -2.7950 -2.5846 -2.5565 -2.3005 -2.2961 -1.1485 -1.1302 -1.1211 -1.1069 -1.0705 -1.0577 -1.0073 -1.0007 -0.8301 -0.8234 -0.6727 -0.6562 -0.3633 -0.2563 -0.0345 -0.0313 0.4692 0.4770 2.3318 2.3362 k = 0.1683 0.3565-0.4344 ( 53271 PWs) bands (ev): -19.9419 -19.9143 -19.7952 -19.7666 -19.5506 -19.5213 -19.4594 -19.4295 -13.5901 -13.5615 -13.4991 -13.4791 -12.5969 -12.5790 -12.5370 -12.4985 -11.4426 -11.3849 -11.3579 -11.3308 -8.5768 -8.5278 -8.4659 -8.4095 -7.6236 -7.6122 -6.7246 -6.6843 -6.3036 -6.2960 -6.0162 -6.0040 -5.8904 -5.8572 -5.7824 -5.7618 -5.3276 -5.2386 -4.8663 -4.8541 -4.7953 -4.7670 -4.5046 -4.4759 -4.3466 -4.2967 -4.1944 -4.1871 -4.1168 -4.0908 -3.9986 -3.9602 -3.8928 -3.8639 -3.5383 -3.5128 -3.4893 -3.4405 -3.3504 -3.3107 -3.1609 -3.1032 -2.9936 -2.9730 -2.8218 -2.8073 -2.5807 -2.5568 -2.2999 -2.2970 -1.1435 -1.1367 -1.1179 -1.1110 -1.0674 -1.0622 -1.0083 -1.0005 -0.8295 -0.8220 -0.6679 -0.6636 -0.3399 -0.2760 -0.0373 -0.0287 0.4666 0.4784 2.3277 2.3391 k = 0.1644 0.3565-0.1420 ( 53240 PWs) bands (ev): -19.9420 -19.9143 -19.7952 -19.7666 -19.5505 -19.5213 -19.4594 -19.4295 -13.5935 -13.5399 -13.5297 -13.4667 -12.6143 -12.5542 -12.5281 -12.5147 -11.4455 -11.3820 -11.3532 -11.3353 -8.5792 -8.5306 -8.4418 -8.4284 -7.6441 -7.5924 -6.7424 -6.6635 -6.3045 -6.2934 -6.0253 -6.0015 -5.8772 -5.8621 -5.7923 -5.7559 -5.3551 -5.1843 -4.9215 -4.9022 -4.7550 -4.6854 -4.5627 -4.4803 -4.3871 -4.2756 -4.1940 -4.1506 -4.1108 -4.0869 -4.0269 -3.9445 -3.9131 -3.8274 -3.5205 -3.5139 -3.4997 -3.4601 -3.3692 -3.2942 -3.1436 -3.1171 -2.9979 -2.9742 -2.8285 -2.7986 -2.5810 -2.5579 -2.3014 -2.2964 -1.1462 -1.1283 -1.1188 -1.1114 -1.0712 -1.0560 -1.0088 -1.0018 -0.8310 -0.8223 -0.6724 -0.6592 -0.3296 -0.2864 -0.0394 -0.0276 0.4648 0.4818 2.3285 2.3384 k = 0.1604-1.0695 0.1504 ( 53194 PWs) bands (ev): -19.8842 -19.8563 -19.8372 -19.8087 -19.5025 -19.4967 -19.4731 -19.4669 -13.6269 -13.6191 -13.5149 -13.5077 -12.6138 -12.6104 -12.5388 -12.5357 -11.3846 -11.3807 -11.3334 -11.3293 -8.5285 -8.5207 -8.4111 -8.4021 -7.5173 -7.5092 -6.6355 -6.6289 -6.2283 -6.2234 -5.9999 -5.9935 -5.9427 -5.9394 -5.8264 -5.8241 -5.4342 -5.4292 -5.0257 -5.0240 -4.9379 -4.9334 -4.7148 -4.7110 -4.4002 -4.3959 -4.2133 -4.2062 -4.1787 -4.1709 -4.0905 -4.0902 -3.8432 -3.8426 -3.6078 -3.5938 -3.4641 -3.4618 -3.3409 -3.3387 -3.0241 -3.0203 -2.9417 -2.9354 -2.7220 -2.7137 -2.3294 -2.3141 -2.2547 -2.2518 -1.1716 -1.1699 -1.1080 -1.1048 -1.0407 -1.0376 -0.9953 -0.9913 -0.8046 -0.7975 -0.4472 -0.4410 -0.2669 -0.2655 0.2203 0.2269 0.5134 0.5153 2.3370 2.3453 k = 0.1683-1.0695-0.4344 ( 53170 PWs) bands (ev): -19.8842 -19.8563 -19.8372 -19.8087 -19.5025 -19.4967 -19.4731 -19.4669 -13.6271 -13.6192 -13.5148 -13.5076 -12.6101 -12.6063 -12.5430 -12.5396 -11.3802 -11.3758 -11.3381 -11.3334 -8.5252 -8.5172 -8.4145 -8.4054 -7.5204 -7.5124 -6.6268 -6.6202 -6.2274 -6.2225 -6.0008 -5.9944 -5.9262 -5.9225 -5.8508 -5.8479 -5.4276 -5.4225 -5.0326 -5.0307 -4.9610 -4.9571 -4.7042 -4.7005 -4.3994 -4.3930 -4.2143 -4.2052 -4.1604 -4.1546 -4.0413 -4.0410 -3.8998 -3.8984 -3.6144 -3.6000 -3.4392 -3.4365 -3.3547 -3.3519 -3.0195 -3.0153 -2.9589 -2.9531 -2.7102 -2.7026 -2.3291 -2.3138 -2.2558 -2.2530 -1.1820 -1.1800 -1.0979 -1.0949 -1.0409 -1.0377 -0.9945 -0.9905 -0.8044 -0.7974 -0.4468 -0.4405 -0.2685 -0.2670 0.2220 0.2286 0.5106 0.5125 2.3381 2.3464 k = 0.1643-1.0695-0.1420 ( 53228 PWs) bands (ev): -19.8842 -19.8563 -19.8372 -19.8087 -19.5025 -19.4967 -19.4731 -19.4669 -13.6268 -13.6189 -13.5152 -13.5079 -12.6108 -12.6071 -12.5422 -12.5388 -11.3810 -11.3765 -11.3374 -11.3327 -8.5270 -8.5191 -8.4129 -8.4039 -7.5175 -7.5094 -6.6337 -6.6271 -6.2280 -6.2231 -5.9995 -5.9931 -5.9297 -5.9260 -5.8438 -5.8406 -5.4422 -5.4372 -5.0105 -5.0084 -4.9427 -4.9388 -4.7068 -4.7036 -4.4197 -4.4149 -4.2126 -4.2088 -4.1630 -4.1610 -4.0589 -4.0581 -3.8921 -3.8906 -3.6088 -3.5948 -3.4152 -3.4143 -3.3715 -3.3706 -3.0217 -3.0171 -2.9489 -2.9415 -2.7191 -2.7107 -2.3279 -2.3123 -2.2556 -2.2525 -1.1746 -1.1727 -1.1025 -1.0995 -1.0442 -1.0410 -0.9947 -0.9907 -0.8047 -0.7976 -0.4473 -0.4410 -0.2662 -0.2646 0.2193 0.2259 0.5138 0.5157 2.3377 2.3460 k =-0.4893 0.3565 0.1336 ( 53219 PWs) bands (ev): -19.9419 -19.9143 -19.7952 -19.7666 -19.5506 -19.5213 -19.4594 -19.4295 -13.5898 -13.5614 -13.4997 -13.4792 -12.6055 -12.5844 -12.5259 -12.4933 -11.4089 -11.3942 -11.3648 -11.3529 -8.6006 -8.5317 -8.4268 -8.4119 -7.6268 -7.6098 -6.7244 -6.6855 -6.3027 -6.2966 -6.0156 -6.0112 -5.8847 -5.8475 -5.7833 -5.7795 -5.3260 -5.2338 -4.8779 -4.8491 -4.7979 -4.7432 -4.5338 -4.4979 -4.3677 -4.3051 -4.1713 -4.1315 -4.1084 -4.0961 -4.0160 -3.9837 -3.9248 -3.8242 -3.5301 -3.4951 -3.4431 -3.4145 -3.3646 -3.3516 -3.1607 -3.1193 -3.0061 -2.9860 -2.8157 -2.8046 -2.5760 -2.5614 -2.2980 -2.2956 -1.1345 -1.1324 -1.1200 -1.1117 -1.0638 -1.0592 -1.0099 -1.0002 -0.8295 -0.8224 -0.6681 -0.6617 -0.3488 -0.2863 -0.0369 -0.0285 0.4673 0.4799 2.3282 2.3396 k =-0.4815 0.3565-0.4512 ( 53244 PWs) bands (ev): -19.9419 -19.9143 -19.7952 -19.7666 -19.5506 -19.5213 -19.4594 -19.4295 -13.5999 -13.5319 -13.5252 -13.4728 -12.6157 -12.5705 -12.5442 -12.4769 -11.4295 -11.4158 -11.3408 -11.3356 -8.6372 -8.5081 -8.4181 -8.4052 -7.6313 -7.6046 -6.7470 -6.6685 -6.3032 -6.2972 -6.0166 -6.0075 -5.9043 -5.8290 -5.7835 -5.7766 -5.3619 -5.1637 -4.9235 -4.8854 -4.7430 -4.7410 -4.5592 -4.5137 -4.3634 -4.2627 -4.1499 -4.1377 -4.1272 -4.1097 -4.0020 -3.9826 -3.9733 -3.7699 -3.5326 -3.5061 -3.4545 -3.4319 -3.3551 -3.3401 -3.1774 -3.0951 -3.0099 -2.9871 -2.8176 -2.8024 -2.5783 -2.5589 -2.2978 -2.2949 -1.1410 -1.1347 -1.1161 -1.1112 -1.0675 -1.0601 -1.0107 -0.9945 -0.8303 -0.8203 -0.6688 -0.6601 -0.3799 -0.2554 -0.0418 -0.0247 0.4625 0.4844 2.3234 2.3450 k =-0.4894-1.0696 0.1337 ( 53184 PWs) bands (ev): -19.8842 -19.8563 -19.8371 -19.8087 -19.5025 -19.4967 -19.4731 -19.4669 -13.6290 -13.6212 -13.5128 -13.5055 -12.6004 -12.5968 -12.5531 -12.5499 -11.3655 -11.3639 -11.3496 -11.3478 -8.4987 -8.4909 -8.4425 -8.4336 -7.5215 -7.5134 -6.6291 -6.6226 -6.2268 -6.2219 -5.9932 -5.9868 -5.9397 -5.9356 -5.8287 -5.8250 -5.4369 -5.4318 -5.0256 -5.0239 -4.9294 -4.9251 -4.7501 -4.7468 -4.3513 -4.3454 -4.2669 -4.2615 -4.1701 -4.1660 -4.0320 -4.0307 -3.9002 -3.8983 -3.6171 -3.6032 -3.4525 -3.4501 -3.3576 -3.3547 -2.9926 -2.9892 -2.9206 -2.9134 -2.7421 -2.7329 -2.3308 -2.3155 -2.2543 -2.2515 -1.1688 -1.1670 -1.1170 -1.1142 -1.0445 -1.0413 -0.9954 -0.9913 -0.8048 -0.7977 -0.4465 -0.4402 -0.2585 -0.2569 0.2206 0.2273 0.5138 0.5158 2.3368 2.3452 k =-0.4815-1.0696-0.4512 ( 53192 PWs) bands (ev): -19.8842 -19.8563 -19.8371 -19.8087 -19.5025 -19.4967 -19.4731 -19.4669 -13.6295 -13.6217 -13.5122 -13.5049 -12.6036 -12.6005 -12.5492 -12.5466 -11.3716 -11.3712 -11.3425 -11.3420 -8.4983 -8.4910 -8.4420 -8.4336 -7.5248 -7.5167 -6.6210 -6.6144 -6.2266 -6.2217 -5.9957 -5.9896 -5.9468 -5.9428 -5.8194 -5.8163 -5.4424 -5.4374 -5.0269 -5.0249 -4.9571 -4.9527 -4.7060 -4.7033 -4.3898 -4.3834 -4.2428 -4.2330 -4.1657 -4.1585 -4.0698 -4.0679 -3.8565 -3.8554 -3.6043 -3.5903 -3.4959 -3.4934 -3.3383 -3.3359 -3.0040 -3.0015 -2.9130 -2.9071 -2.7377 -2.7289 -2.3344 -2.3198 -2.2518 -2.2498 -1.1684 -1.1667 -1.1212 -1.1183 -1.0389 -1.0358 -0.9967 -0.9927 -0.8051 -0.7980 -0.4469 -0.4406 -0.2580 -0.2565 0.2212 0.2278 0.5117 0.5136 2.3365 2.3448 k =-0.1605 0.3565-0.1504 ( 53262 PWs) bands (ev): -19.9420 -19.9143 -19.7952 -19.7666 -19.5506 -19.5213 -19.4595 -19.4295 -13.5834 -13.5685 -13.5046 -13.4730 -12.6237 -12.5510 -12.5332 -12.5015 -11.4729 -11.3712 -11.3409 -11.3322 -8.6089 -8.5313 -8.4309 -8.4058 -7.6414 -7.5990 -6.7225 -6.6839 -6.3045 -6.2936 -6.0188 -6.0046 -5.8998 -5.8594 -5.7730 -5.7555 -5.3194 -5.2508 -4.8976 -4.8438 -4.7790 -4.7583 -4.5158 -4.4542 -4.3886 -4.3167 -4.1780 -4.1475 -4.1274 -4.0904 -4.0131 -3.9715 -3.8941 -3.8069 -3.5432 -3.5200 -3.4807 -3.4448 -3.4029 -3.2815 -3.1557 -3.0970 -3.0054 -2.9709 -2.8319 -2.7954 -2.5792 -2.5615 -2.3010 -2.2957 -1.1472 -1.1315 -1.1210 -1.1072 -1.0702 -1.0582 -1.0062 -1.0018 -0.8310 -0.8225 -0.6729 -0.6561 -0.3632 -0.2561 -0.0348 -0.0309 0.4698 0.4763 2.3271 2.3408 k =-0.1683 0.3565 0.4344 ( 53271 PWs) bands (ev): -19.9419 -19.9143 -19.7952 -19.7666 -19.5505 -19.5213 -19.4595 -19.4295 -13.5892 -13.5628 -13.4987 -13.4790 -12.5979 -12.5776 -12.5370 -12.4988 -11.4423 -11.3862 -11.3563 -11.3313 -8.5789 -8.5279 -8.4574 -8.4158 -7.6274 -7.6084 -6.7237 -6.6852 -6.3016 -6.2979 -6.0113 -6.0093 -5.8920 -5.8544 -5.7801 -5.7650 -5.3279 -5.2382 -4.8660 -4.8539 -4.7958 -4.7673 -4.5057 -4.4740 -4.3469 -4.2968 -4.1994 -4.1864 -4.1131 -4.0863 -4.0020 -3.9627 -3.8913 -3.8636 -3.5415 -3.5124 -3.4845 -3.4406 -3.3520 -3.3104 -3.1646 -3.1003 -3.0012 -2.9652 -2.8208 -2.8085 -2.5729 -2.5644 -2.3001 -2.2969 -1.1412 -1.1390 -1.1168 -1.1122 -1.0666 -1.0632 -1.0094 -0.9994 -0.8299 -0.8217 -0.6698 -0.6618 -0.3402 -0.2755 -0.0381 -0.0278 0.4670 0.4780 2.3261 2.3407 k =-0.1644 0.3565 0.1420 ( 53240 PWs) bands (ev): -19.9420 -19.9143 -19.7952 -19.7666 -19.5505 -19.5213 -19.4595 -19.4295 -13.5933 -13.5400 -13.5299 -13.4665 -12.6145 -12.5536 -12.5280 -12.5152 -11.4457 -11.3810 -11.3553 -11.3342 -8.5837 -8.5233 -8.4401 -8.4329 -7.6449 -7.5916 -6.7414 -6.6645 -6.3041 -6.2937 -6.0218 -6.0058 -5.8773 -5.8611 -5.7916 -5.7567 -5.3549 -5.1847 -4.9225 -4.9007 -4.7559 -4.6849 -4.5625 -4.4806 -4.3873 -4.2758 -4.1903 -4.1540 -4.1094 -4.0894 -4.0265 -3.9419 -3.9145 -3.8276 -3.5207 -3.5143 -3.4996 -3.4579 -3.3698 -3.2950 -3.1488 -3.1125 -3.0057 -2.9660 -2.8282 -2.7989 -2.5756 -2.5632 -2.3012 -2.2968 -1.1444 -1.1296 -1.1196 -1.1113 -1.0713 -1.0560 -1.0072 -1.0033 -0.8317 -0.8216 -0.6731 -0.6585 -0.3295 -0.2863 -0.0392 -0.0277 0.4644 0.4822 2.3275 2.3394 k = 0.4893 0.3565-0.1336 ( 53219 PWs) bands (ev): -19.9419 -19.9143 -19.7952 -19.7666 -19.5506 -19.5213 -19.4594 -19.4295 -13.5892 -13.5624 -13.4989 -13.4796 -12.6063 -12.5832 -12.5266 -12.4931 -11.4090 -11.3939 -11.3651 -11.3527 -8.6018 -8.5282 -8.4354 -8.4055 -7.6254 -7.6112 -6.7255 -6.6843 -6.3022 -6.2971 -6.0195 -6.0068 -5.8869 -5.8446 -5.7864 -5.7775 -5.3268 -5.2329 -4.8765 -4.8523 -4.7955 -4.7442 -4.5333 -4.4982 -4.3637 -4.3088 -4.1744 -4.1285 -4.1079 -4.0992 -4.0154 -3.9819 -3.9246 -3.8245 -3.5205 -3.5057 -3.4430 -3.4122 -3.3672 -3.3500 -3.1619 -3.1181 -3.0012 -2.9910 -2.8170 -2.8032 -2.5768 -2.5605 -2.2986 -2.2951 -1.1365 -1.1306 -1.1168 -1.1147 -1.0636 -1.0593 -1.0087 -1.0014 -0.8303 -0.8216 -0.6668 -0.6630 -0.3485 -0.2865 -0.0378 -0.0276 0.4682 0.4790 2.3263 2.3415 highest occupied, lowest unoccupied level (ev): 0.7206 2.3234 ! total energy = -693.89106904 Ry Harris-Foulkes estimate = -693.89106905 Ry estimated scf accuracy < 9.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -735.66532484 Ry hartree contribution = 439.68401937 Ry xc contribution = -174.39171547 Ry ewald contribution = -223.51804811 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00095173 0.00060791 -0.00162719 atom 3 type 3 force = -0.00132737 0.00064667 -0.00079423 atom 4 type 2 force = -0.00010807 -0.00300313 -0.00154931 atom 5 type 4 force = 0.00133232 -0.00422850 0.00162401 atom 6 type 2 force = 0.00022461 0.00117405 -0.00010190 atom 7 type 4 force = -0.00056897 -0.00135792 0.00075532 atom 8 type 4 force = 0.00164797 0.00191519 0.00081904 atom 9 type 4 force = -0.00073105 -0.00074860 0.00056961 atom 10 type 2 force = 0.00071879 -0.00202390 0.00113395 atom 11 type 2 force = 0.00011708 0.00084256 0.00041650 atom 12 type 4 force = 0.00000265 0.00180059 0.00196058 atom 13 type 4 force = 0.00038615 -0.00132744 0.00014624 atom 14 type 4 force = 0.00095176 -0.00092648 -0.00041220 atom 15 type 2 force = -0.00045494 -0.00228263 0.00114814 atom 16 type 3 force = -0.00095173 -0.00060791 0.00162719 atom 17 type 3 force = 0.00132737 -0.00064667 0.00079423 atom 18 type 2 force = 0.00010807 0.00300313 0.00154931 atom 19 type 4 force = -0.00133232 0.00422850 -0.00162401 atom 20 type 2 force = -0.00022461 -0.00117405 0.00010190 atom 21 type 4 force = 0.00056897 0.00135792 -0.00075532 atom 22 type 4 force = -0.00164797 -0.00191519 -0.00081904 atom 23 type 4 force = 0.00073105 0.00074860 -0.00056961 atom 24 type 2 force = -0.00071879 0.00202390 -0.00113395 atom 25 type 2 force = -0.00011708 -0.00084256 -0.00041650 atom 26 type 4 force = -0.00000265 -0.00180059 -0.00196058 atom 27 type 4 force = -0.00038615 0.00132744 -0.00014624 atom 28 type 4 force = -0.00095176 0.00092648 0.00041220 atom 29 type 2 force = 0.00045494 0.00228263 -0.00114814 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = -0.00182435 -0.00238564 -0.00071880 atom 32 type 3 force = -0.00026426 -0.00226730 -0.00128235 atom 33 type 2 force = -0.00109310 -0.00552645 -0.00028851 atom 34 type 4 force = -0.00089979 -0.00321005 -0.00096917 atom 35 type 2 force = -0.00110875 0.00090951 -0.00022228 atom 36 type 4 force = 0.00059877 -0.00119093 -0.00080835 atom 37 type 4 force = -0.00150812 0.00167610 -0.00064200 atom 38 type 4 force = 0.00107676 -0.00061401 -0.00042903 atom 39 type 2 force = -0.00055759 0.00177521 0.00251366 atom 40 type 2 force = -0.00005165 0.00068130 -0.00134230 atom 41 type 4 force = 0.00001609 0.00148746 -0.00168228 atom 42 type 4 force = -0.00035903 -0.00119402 -0.00012327 atom 43 type 4 force = -0.00088295 -0.00078632 0.00076602 atom 44 type 2 force = 0.00366064 0.00164080 0.00060348 atom 45 type 3 force = 0.00182435 0.00238564 0.00071880 atom 46 type 3 force = 0.00026426 0.00226730 0.00128235 atom 47 type 2 force = 0.00109310 0.00552645 0.00028851 atom 48 type 4 force = 0.00089979 0.00321005 0.00096917 atom 49 type 2 force = 0.00110875 -0.00090951 0.00022228 atom 50 type 4 force = -0.00059877 0.00119093 0.00080835 atom 51 type 4 force = 0.00150812 -0.00167610 0.00064200 atom 52 type 4 force = -0.00107676 0.00061401 0.00042903 atom 53 type 2 force = 0.00055759 -0.00177521 -0.00251366 atom 54 type 2 force = 0.00005165 -0.00068130 0.00134230 atom 55 type 4 force = -0.00001609 -0.00148746 0.00168228 atom 56 type 4 force = 0.00035903 0.00119402 0.00012327 atom 57 type 4 force = 0.00088295 0.00078632 -0.00076602 atom 58 type 2 force = -0.00366064 -0.00164080 -0.00060348 Total force = 0.019324 Total SCF correction = 0.000108 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.34 0.00000384 0.00000242 -0.00000376 0.56 0.36 -0.55 0.00000242 -0.00001012 0.00000442 0.36 -1.49 0.65 -0.00000376 0.00000442 -0.00000074 -0.55 0.65 -0.11 number of scf cycles = 13 number of bfgs steps = 12 enthalpy old = -693.8906284206 Ry enthalpy new = -693.8910690414 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0384568507 bohr new conv_thr = 0.0000000441 Ry new unit-cell volume = 4063.67217 a.u.^3 ( 602.17408 Ang^3 ) density = 1.44365 g/cm^3 CELL_PARAMETERS (angstrom) 10.600931973 -0.000164701 0.152410288 -0.000066700 4.817752372 0.000633972 -0.292455587 0.001531728 11.786331211 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.584344151 0.991413387 11.848294152 O 0.441759936 0.956706060 10.205699901 C 9.204177593 2.479838916 10.059144154 H 8.848773118 3.319298698 9.461728896 C 0.675880547 2.584230194 8.489796645 H 1.363900712 1.873663380 8.020606897 H 1.277499941 3.395988042 8.923254689 H 0.030360385 3.032940825 7.726696529 C 8.335861117 1.978572799 11.049775061 C 6.999576305 2.654854851 11.248321430 H 7.414851320 3.427436548 0.232949803 H 6.248438998 1.941303194 11.603038263 H 6.644163079 3.150239806 10.337992362 C -0.125681753 1.946981134 9.598749823 O 1.724065536 3.827706011 0.091081319 O 9.866649751 3.862413338 1.733675580 C 1.104232094 2.339280482 1.880231328 H 1.459636569 1.499820700 2.477646575 C 9.632529140 2.234889204 3.449578826 H 8.944508975 2.945456018 3.918768584 H 9.030909746 1.423131356 3.016120782 H 10.278049312 1.786178573 4.212678953 C 1.972548570 2.840546599 0.889600410 C 3.308833382 2.164264547 0.691054041 H 2.893558367 1.391682850 11.706425678 H 4.059970689 2.877816204 0.336337218 H 3.664246607 1.668879592 1.601383109 C 10.434091440 2.872138264 2.340625658 Cu 5.154204849 2.409559699 5.969687735 O 6.879480891 3.396248950 6.063162462 O 4.418125415 3.366600757 7.547393459 C 6.257887148 0.070945964 7.847549147 H 6.613588547 0.911068742 8.445957903 C 4.185588898 0.175269999 9.265447625 H 3.498040819 4.282317312 9.735494446 H 3.583902325 0.987195014 8.832988164 H 4.831671274 0.623681564 10.028758433 C 7.127241506 4.387255982 6.860441610 C 8.463221743 0.245212583 6.659029147 H 8.339801169 1.019138893 5.888416982 H 9.214152601 4.349589913 6.304852384 H 8.819024490 0.741195411 7.569322141 C 4.987379392 4.357265546 8.156677254 O 3.428928806 1.422870448 5.876213009 O 5.890284272 1.452518641 4.391982022 C 4.050522539 4.748173434 4.091826323 H 3.694821140 3.908050656 3.493417568 C 6.122820799 4.643849399 2.673927857 H 6.810368867 0.536802086 2.203881025 H 6.724507362 3.831924384 3.106387307 H 5.476738413 4.195437834 1.910617049 C 3.181168181 0.431863416 5.078933872 C 1.845187944 4.573906816 5.280346324 H 1.968608518 3.799980505 6.050958489 H 1.094257086 0.469529486 5.634523097 H 1.489385197 4.077923987 4.370053340 C 5.321030306 0.461853852 3.782698227 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.68496, renormalised to 178.00000 total cpu time spent up to now is 5190.5 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.8 total cpu time spent up to now is 5244.7 secs total energy = -693.85164074 Ry Harris-Foulkes estimate = -691.36915323 Ry estimated scf accuracy < 0.03720369 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.36 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.09E-05, avg # of iterations = 4.6 total cpu time spent up to now is 5287.9 secs total energy = -693.87401345 Ry Harris-Foulkes estimate = -693.94114634 Ry estimated scf accuracy < 0.21269842 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.31 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.09E-05, avg # of iterations = 4.0 total cpu time spent up to now is 5317.9 secs total energy = -693.89291996 Ry Harris-Foulkes estimate = -693.89533297 Ry estimated scf accuracy < 0.01402876 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.88E-06, avg # of iterations = 1.3 total cpu time spent up to now is 5335.3 secs total energy = -693.89006566 Ry Harris-Foulkes estimate = -693.89333033 Ry estimated scf accuracy < 0.00845946 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.75E-06, avg # of iterations = 3.0 total cpu time spent up to now is 5359.8 secs total energy = -693.89142182 Ry Harris-Foulkes estimate = -693.89147749 Ry estimated scf accuracy < 0.00009499 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.34E-08, avg # of iterations = 4.2 total cpu time spent up to now is 5402.3 secs total energy = -693.89151294 Ry Harris-Foulkes estimate = -693.89154169 Ry estimated scf accuracy < 0.00012128 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.34E-08, avg # of iterations = 2.9 total cpu time spent up to now is 5422.4 secs total energy = -693.89150532 Ry Harris-Foulkes estimate = -693.89151827 Ry estimated scf accuracy < 0.00003416 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.92E-08, avg # of iterations = 3.2 total cpu time spent up to now is 5447.4 secs total energy = -693.89151172 Ry Harris-Foulkes estimate = -693.89151194 Ry estimated scf accuracy < 0.00000052 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.94E-10, avg # of iterations = 5.0 total cpu time spent up to now is 5485.2 secs total energy = -693.89151188 Ry Harris-Foulkes estimate = -693.89151200 Ry estimated scf accuracy < 0.00000031 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 10 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-10, avg # of iterations = 4.0 total cpu time spent up to now is 5510.6 secs total energy = -693.89151192 Ry Harris-Foulkes estimate = -693.89151195 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 11 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.11E-11, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 8.5354 magn: 0.6240 constr: 0.0000 atom: 2 charge: 3.4292 magn: 0.0633 constr: 0.0000 atom: 3 charge: 3.4303 magn: 0.0635 constr: 0.0000 atom: 4 charge: 0.6322 magn: 0.0014 constr: 0.0000 atom: 5 charge: 0.4221 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6305 magn: 0.0021 constr: 0.0000 atom: 7 charge: 0.4327 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.4053 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4226 magn: 0.0003 constr: 0.0000 atom: 10 charge: 0.6042 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6297 magn: 0.0021 constr: 0.0000 atom: 12 charge: 0.4073 magn: -0.0002 constr: 0.0000 atom: 13 charge: 0.4335 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.4222 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6019 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.4292 magn: 0.0633 constr: 0.0000 atom: 17 charge: 3.4303 magn: 0.0635 constr: 0.0000 atom: 18 charge: 0.6322 magn: 0.0014 constr: 0.0000 atom: 19 charge: 0.4221 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6305 magn: 0.0021 constr: 0.0000 atom: 21 charge: 0.4327 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.4053 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4226 magn: 0.0003 constr: 0.0000 atom: 24 charge: 0.6042 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6297 magn: 0.0021 constr: 0.0000 atom: 26 charge: 0.4073 magn: -0.0002 constr: 0.0000 atom: 27 charge: 0.4335 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.4222 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6019 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5349 magn: 0.6244 constr: 0.0000 atom: 31 charge: 3.4285 magn: 0.0634 constr: 0.0000 atom: 32 charge: 3.4294 magn: 0.0635 constr: 0.0000 atom: 33 charge: 0.6318 magn: 0.0014 constr: 0.0000 atom: 34 charge: 0.4216 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6319 magn: 0.0021 constr: 0.0000 atom: 36 charge: 0.4330 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.4054 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4221 magn: 0.0003 constr: 0.0000 atom: 39 charge: 0.6030 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6295 magn: 0.0021 constr: 0.0000 atom: 41 charge: 0.4074 magn: -0.0002 constr: 0.0000 atom: 42 charge: 0.4329 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.4213 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6033 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.4285 magn: 0.0634 constr: 0.0000 atom: 46 charge: 3.4294 magn: 0.0635 constr: 0.0000 atom: 47 charge: 0.6318 magn: 0.0014 constr: 0.0000 atom: 48 charge: 0.4216 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6319 magn: 0.0021 constr: 0.0000 atom: 50 charge: 0.4330 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.4054 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4221 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.6030 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6295 magn: 0.0021 constr: 0.0000 atom: 55 charge: 0.4074 magn: -0.0002 constr: 0.0000 atom: 56 charge: 0.4329 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.4213 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6033 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 5539.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1600 0.3568 0.1498 ( 53262 PWs) bands (ev): -20.0863 -20.0588 -19.9388 -19.9104 -19.6985 -19.6689 -19.6137 -19.5835 -13.6368 -13.6209 -13.5580 -13.5272 -12.6724 -12.6017 -12.5853 -12.5543 -11.5094 -11.4106 -11.3807 -11.3725 -8.6618 -8.5887 -8.4986 -8.4714 -7.7808 -7.7400 -6.8263 -6.7892 -6.4488 -6.4361 -6.4029 -6.3948 -5.9781 -5.9380 -5.8466 -5.8255 -5.3530 -5.2860 -4.9399 -4.8826 -4.8163 -4.7982 -4.5605 -4.4928 -4.4643 -4.3754 -4.2780 -4.2418 -4.2200 -4.1757 -4.0528 -4.0157 -3.9329 -3.8413 -3.6941 -3.5931 -3.5775 -3.5553 -3.4976 -3.3503 -3.2440 -3.1973 -3.0784 -3.0472 -2.9813 -2.9631 -2.6622 -2.6495 -2.5998 -2.5922 -2.4581 -2.4169 -1.5689 -1.5622 -1.4861 -1.4790 -1.3597 -1.3563 -1.3173 -1.3067 -0.9652 -0.9420 -0.6009 -0.4908 -0.1857 -0.1797 0.3029 0.3112 0.6662 0.6834 k = 0.1684 0.3569-0.4334 ( 53271 PWs) bands (ev): -20.0863 -20.0589 -19.9388 -19.9104 -19.6985 -19.6689 -19.6137 -19.5835 -13.6419 -13.6159 -13.5525 -13.5328 -12.6465 -12.6289 -12.5885 -12.5516 -11.4798 -11.4248 -11.3960 -11.3716 -8.6307 -8.5830 -8.5270 -8.4829 -7.7674 -7.7490 -6.8272 -6.7903 -6.4452 -6.4411 -6.4006 -6.3955 -5.9739 -5.9325 -5.8507 -5.8342 -5.3616 -5.2741 -4.9059 -4.8912 -4.8368 -4.8055 -4.5522 -4.5093 -4.4121 -4.3584 -4.3057 -4.2878 -4.2068 -4.1788 -4.0391 -3.9979 -3.9252 -3.8945 -3.6871 -3.6094 -3.5923 -3.5571 -3.4120 -3.3961 -3.2453 -3.1781 -3.0794 -3.0589 -2.9782 -2.9667 -2.6553 -2.6527 -2.6012 -2.5982 -2.4472 -2.4203 -1.5696 -1.5632 -1.4867 -1.4791 -1.3630 -1.3583 -1.3153 -1.3063 -0.9594 -0.9488 -0.5764 -0.5109 -0.1878 -0.1754 0.2999 0.3127 0.6642 0.6826 k = 0.1642 0.3568-0.1418 ( 53240 PWs) bands (ev): -20.0863 -20.0589 -19.9388 -19.9104 -19.6985 -19.6689 -19.6137 -19.5835 -13.6463 -13.5921 -13.5841 -13.5206 -12.6636 -12.6045 -12.5787 -12.5687 -11.4828 -11.4201 -11.3949 -11.3744 -8.6371 -8.5769 -8.5084 -8.5013 -7.7840 -7.7330 -6.8443 -6.7705 -6.4477 -6.4376 -6.4048 -6.3926 -5.9644 -5.9412 -5.8610 -5.8242 -5.3876 -5.2217 -4.9611 -4.9441 -4.7935 -4.7245 -4.6016 -4.5224 -4.4579 -4.3355 -4.2837 -4.2734 -4.1935 -4.1779 -4.0627 -3.9810 -3.9519 -3.8579 -3.6862 -3.6051 -3.5888 -3.5577 -3.4720 -3.3481 -3.2399 -3.2039 -3.0798 -3.0460 -2.9836 -2.9610 -2.6644 -2.6471 -2.5993 -2.5955 -2.4506 -2.4225 -1.5699 -1.5613 -1.4876 -1.4776 -1.3596 -1.3507 -1.3202 -1.3094 -0.9646 -0.9457 -0.5664 -0.5207 -0.1906 -0.1761 0.2981 0.3188 0.6661 0.6804 k = 0.1600-1.0704 0.1500 ( 53194 PWs) bands (ev): -20.0314 -20.0037 -19.9785 -19.9503 -19.6525 -19.6493 -19.6226 -19.6192 -13.6780 -13.6715 -13.5668 -13.5609 -12.6604 -12.6582 -12.5920 -12.5902 -11.4221 -11.4187 -11.3729 -11.3696 -8.5796 -8.5730 -8.4786 -8.4711 -7.6659 -7.6571 -6.7446 -6.7375 -6.4326 -6.4258 -6.3387 -6.3319 -6.0171 -6.0134 -5.8961 -5.8931 -5.4695 -5.4641 -5.0674 -5.0628 -4.9816 -4.9778 -4.7595 -4.7548 -4.4742 -4.4708 -4.3231 -4.3181 -4.2615 -4.2533 -4.1215 -4.1208 -3.8727 -3.8723 -3.6771 -3.6642 -3.5966 -3.5956 -3.4340 -3.4323 -3.0815 -3.0805 -3.0338 -3.0312 -2.8571 -2.8495 -2.5672 -2.5645 -2.4868 -2.4819 -2.3622 -2.3523 -1.6303 -1.6269 -1.4641 -1.4574 -1.3417 -1.3329 -1.2557 -1.2515 -0.8531 -0.8463 -0.4990 -0.4986 0.1565 0.1608 0.3209 0.3218 0.6898 0.6967 k = 0.1684-1.0704-0.4332 ( 53170 PWs) bands (ev): -20.0314 -20.0037 -19.9785 -19.9503 -19.6525 -19.6493 -19.6226 -19.6193 -13.6782 -13.6716 -13.5667 -13.5608 -12.6566 -12.6543 -12.5961 -12.5941 -11.4179 -11.4141 -11.3773 -11.3736 -8.5763 -8.5695 -8.4821 -8.4745 -7.6687 -7.6599 -6.7367 -6.7296 -6.4330 -6.4262 -6.3380 -6.3312 -6.0032 -5.9991 -5.9172 -5.9139 -5.4604 -5.4548 -5.0745 -5.0695 -5.0114 -5.0074 -4.7485 -4.7436 -4.4607 -4.4535 -4.3376 -4.3290 -4.2421 -4.2355 -4.0734 -4.0723 -3.9250 -3.9244 -3.6854 -3.6722 -3.6032 -3.6030 -3.4130 -3.4109 -3.0820 -3.0804 -3.0466 -3.0448 -2.8532 -2.8460 -2.5683 -2.5656 -2.4526 -2.4500 -2.3910 -2.3785 -1.6312 -1.6278 -1.4639 -1.4572 -1.3419 -1.3332 -1.2541 -1.2500 -0.8529 -0.8460 -0.5006 -0.5000 0.1582 0.1626 0.3152 0.3162 0.6933 0.7002 k = 0.1642-1.0704-0.1416 ( 53228 PWs) bands (ev): -20.0314 -20.0037 -19.9786 -19.9503 -19.6525 -19.6493 -19.6226 -19.6193 -13.6779 -13.6713 -13.5671 -13.5612 -12.6573 -12.6550 -12.5954 -12.5934 -11.4186 -11.4148 -11.3767 -11.3729 -8.5779 -8.5712 -8.4807 -8.4731 -7.6660 -7.6572 -6.7430 -6.7359 -6.4327 -6.4259 -6.3384 -6.3316 -6.0066 -6.0021 -5.9106 -5.9068 -5.4765 -5.4711 -5.0533 -5.0479 -4.9834 -4.9803 -4.7547 -4.7508 -4.4981 -4.4935 -4.3130 -4.3070 -4.2567 -4.2513 -4.0889 -4.0884 -3.9194 -3.9182 -3.6793 -3.6664 -3.5696 -3.5685 -3.4430 -3.4409 -3.0727 -3.0694 -3.0520 -3.0469 -2.8560 -2.8485 -2.5665 -2.5638 -2.4624 -2.4587 -2.3831 -2.3721 -1.6286 -1.6252 -1.4637 -1.4570 -1.3427 -1.3340 -1.2559 -1.2518 -0.8529 -0.8461 -0.4989 -0.4983 0.1541 0.1585 0.3224 0.3233 0.6906 0.6975 k =-0.4884 0.3568 0.1337 ( 53219 PWs) bands (ev): -20.0862 -20.0589 -19.9388 -19.9104 -19.6986 -19.6690 -19.6136 -19.5835 -13.6418 -13.6155 -13.5527 -13.5334 -12.6547 -12.6337 -12.5786 -12.5464 -11.4474 -11.4323 -11.4045 -11.3923 -8.6547 -8.5820 -8.5043 -8.4742 -7.7653 -7.7514 -6.8292 -6.7900 -6.4467 -6.4391 -6.4030 -6.3965 -5.9662 -5.9246 -5.8556 -5.8474 -5.3606 -5.2696 -4.9148 -4.8929 -4.8405 -4.7845 -4.5873 -4.5337 -4.4279 -4.3774 -4.2726 -4.2309 -4.1921 -4.1862 -4.0552 -4.0246 -3.9594 -3.8554 -3.6166 -3.5928 -3.5849 -3.5563 -3.4450 -3.4273 -3.2454 -3.1997 -3.0761 -3.0663 -2.9707 -2.9635 -2.6654 -2.6489 -2.5993 -2.5939 -2.4396 -2.4128 -1.5687 -1.5632 -1.4871 -1.4797 -1.3608 -1.3507 -1.3152 -1.3100 -0.9573 -0.9508 -0.5856 -0.5215 -0.1891 -0.1760 0.2997 0.3135 0.6698 0.6855 k =-0.4800 0.3569-0.4495 ( 53244 PWs) bands (ev): -20.0862 -20.0589 -19.9389 -19.9104 -19.6986 -19.6689 -19.6136 -19.5835 -13.6522 -13.5846 -13.5798 -13.5265 -12.6638 -12.6221 -12.5954 -12.5306 -11.4675 -11.4535 -11.3806 -11.3758 -8.6896 -8.5636 -8.4861 -8.4733 -7.7710 -7.7453 -6.8496 -6.7748 -6.4467 -6.4393 -6.4042 -6.3945 -5.9851 -5.9083 -5.8541 -5.8446 -5.3941 -5.2025 -4.9613 -4.9272 -4.7880 -4.7813 -4.6064 -4.5569 -4.4225 -4.3211 -4.2589 -4.2460 -4.2117 -4.1988 -4.0394 -4.0210 -4.0074 -3.8020 -3.6214 -3.6055 -3.5704 -3.5656 -3.4610 -3.4208 -3.2601 -3.1734 -3.0878 -3.0679 -2.9713 -2.9583 -2.6603 -2.6472 -2.6034 -2.5974 -2.4516 -2.3983 -1.5700 -1.5632 -1.4882 -1.4787 -1.3661 -1.3596 -1.3083 -1.3056 -0.9587 -0.9453 -0.6199 -0.4906 -0.1922 -0.1717 0.2937 0.3185 0.6666 0.6884 k =-0.4884-1.0704 0.1339 ( 53184 PWs) bands (ev): -20.0314 -20.0037 -19.9785 -19.9503 -19.6525 -19.6493 -19.6226 -19.6193 -13.6801 -13.6735 -13.5647 -13.5588 -12.6473 -12.6450 -12.6058 -12.6039 -11.4037 -11.4024 -11.3888 -11.3874 -8.5502 -8.5437 -8.5095 -8.5021 -7.6700 -7.6613 -6.7377 -6.7306 -6.4301 -6.4232 -6.3373 -6.3306 -6.0174 -6.0130 -5.8952 -5.8912 -5.4696 -5.4640 -5.0671 -5.0633 -4.9694 -4.9653 -4.7943 -4.7904 -4.4196 -4.4131 -4.3761 -4.3684 -4.2629 -4.2583 -4.0661 -4.0648 -3.9301 -3.9286 -3.6887 -3.6761 -3.6022 -3.6013 -3.4153 -3.4133 -3.0530 -3.0515 -3.0200 -3.0186 -2.8775 -2.8692 -2.5682 -2.5654 -2.4651 -2.4635 -2.3954 -2.3821 -1.6278 -1.6244 -1.4632 -1.4564 -1.3435 -1.3347 -1.2573 -1.2532 -0.8523 -0.8454 -0.4899 -0.4890 0.1567 0.1610 0.3228 0.3237 0.6848 0.6918 k =-0.4800-1.0704-0.4493 ( 53192 PWs) bands (ev): -20.0314 -20.0037 -19.9785 -19.9503 -19.6525 -19.6493 -19.6226 -19.6193 -13.6806 -13.6740 -13.5641 -13.5582 -12.6507 -12.6489 -12.6019 -12.6004 -11.4097 -11.4094 -11.3821 -11.3817 -8.5504 -8.5448 -8.5079 -8.5014 -7.6730 -7.6643 -6.7306 -6.7235 -6.4305 -6.4237 -6.3370 -6.3303 -6.0234 -6.0199 -5.8879 -5.8849 -5.4746 -5.4690 -5.0675 -5.0636 -4.9970 -4.9919 -4.7555 -4.7520 -4.4534 -4.4463 -4.3630 -4.3531 -4.2460 -4.2408 -4.1001 -4.0982 -3.8875 -3.8870 -3.6830 -3.6733 -3.6361 -3.6322 -3.4021 -3.4002 -3.0714 -3.0706 -3.0048 -3.0016 -2.8697 -2.8620 -2.5687 -2.5660 -2.4877 -2.4848 -2.3775 -2.3658 -1.6294 -1.6260 -1.4638 -1.4571 -1.3456 -1.3370 -1.2532 -1.2493 -0.8530 -0.8461 -0.4898 -0.4893 0.1559 0.1603 0.3206 0.3214 0.6861 0.6931 k =-0.1600 0.3568-0.1499 ( 53262 PWs) bands (ev): -20.0863 -20.0589 -19.9388 -19.9104 -19.6986 -19.6689 -19.6137 -19.5835 -13.6385 -13.6186 -13.5586 -13.5272 -12.6723 -12.6026 -12.5847 -12.5542 -11.5094 -11.4103 -11.3812 -11.3723 -8.6601 -8.5911 -8.5007 -8.4685 -7.7800 -7.7409 -6.8269 -6.7885 -6.4492 -6.4356 -6.4050 -6.3929 -5.9746 -5.9424 -5.8478 -5.8234 -5.3540 -5.2848 -4.9392 -4.8848 -4.8156 -4.7983 -4.5587 -4.4966 -4.4653 -4.3719 -4.2715 -4.2490 -4.2140 -4.1806 -4.0524 -4.0160 -3.9326 -3.8414 -3.6949 -3.5977 -3.5769 -3.5517 -3.4974 -3.3508 -3.2415 -3.1992 -3.0724 -3.0527 -2.9829 -2.9615 -2.6662 -2.6479 -2.5981 -2.5917 -2.4577 -2.4172 -1.5679 -1.5631 -1.4870 -1.4782 -1.3640 -1.3502 -1.3194 -1.3064 -0.9647 -0.9425 -0.6009 -0.4911 -0.1855 -0.1798 0.3018 0.3123 0.6730 0.6767 k =-0.1684 0.3567 0.4333 ( 53271 PWs) bands (ev): -20.0862 -20.0589 -19.9388 -19.9104 -19.6985 -19.6689 -19.6137 -19.5835 -13.6426 -13.6149 -13.5527 -13.5329 -12.6460 -12.6295 -12.5886 -12.5515 -11.4799 -11.4238 -11.3973 -11.3712 -8.6289 -8.5825 -8.5341 -8.4781 -7.7637 -7.7527 -6.8280 -6.7895 -6.4476 -6.4383 -6.4032 -6.3933 -5.9717 -5.9354 -5.8536 -5.8307 -5.3609 -5.2749 -4.9061 -4.8919 -4.8363 -4.8052 -4.5511 -4.5119 -4.4112 -4.3579 -4.3019 -4.2882 -4.2065 -4.1844 -4.0378 -3.9958 -3.9258 -3.8952 -3.6874 -3.6093 -3.5843 -3.5662 -3.4117 -3.3961 -3.2415 -3.1810 -3.0758 -3.0620 -2.9779 -2.9670 -2.6662 -2.6423 -2.6026 -2.5965 -2.4464 -2.4210 -1.5684 -1.5644 -1.4867 -1.4791 -1.3691 -1.3494 -1.3192 -1.3052 -0.9568 -0.9514 -0.5761 -0.5115 -0.1868 -0.1764 0.2995 0.3131 0.6682 0.6788 k =-0.1642 0.3568 0.1417 ( 53240 PWs) bands (ev): -20.0863 -20.0589 -19.9388 -19.9104 -19.6985 -19.6689 -19.6137 -19.5835 -13.6464 -13.5920 -13.5839 -13.5207 -12.6635 -12.6048 -12.5789 -12.5683 -11.4828 -11.4209 -11.3932 -11.3753 -8.6337 -8.5831 -8.5080 -8.4986 -7.7834 -7.7337 -6.8452 -6.7696 -6.4493 -6.4358 -6.4055 -6.3922 -5.9619 -5.9439 -5.8615 -5.8237 -5.3878 -5.2212 -4.9603 -4.9456 -4.7932 -4.7245 -4.6017 -4.5220 -4.4596 -4.3337 -4.2880 -4.2671 -4.1974 -4.1767 -4.0630 -3.9821 -3.9502 -3.8582 -3.6866 -3.6076 -3.5790 -3.5647 -3.4727 -3.3475 -3.2348 -3.2087 -3.0723 -3.0536 -2.9864 -2.9581 -2.6624 -2.6506 -2.5977 -2.5960 -2.4501 -2.4225 -1.5693 -1.5619 -1.4879 -1.4773 -1.3596 -1.3509 -1.3199 -1.3096 -0.9633 -0.9470 -0.5666 -0.5206 -0.1911 -0.1755 0.2982 0.3186 0.6688 0.6778 k = 0.4884 0.3568-0.1338 ( 53219 PWs) bands (ev): -20.0862 -20.0589 -19.9388 -19.9104 -19.6986 -19.6690 -19.6136 -19.5835 -13.6422 -13.6147 -13.5534 -13.5330 -12.6544 -12.6343 -12.5783 -12.5465 -11.4473 -11.4325 -11.4041 -11.3924 -8.6539 -8.5849 -8.4972 -8.4791 -7.7665 -7.7502 -6.8282 -6.7910 -6.4459 -6.4398 -6.4038 -6.3957 -5.9643 -5.9273 -5.8539 -5.8484 -5.3597 -5.2708 -4.9164 -4.8893 -4.8431 -4.7833 -4.5867 -4.5347 -4.4307 -4.3748 -4.2676 -4.2381 -4.1952 -4.1794 -4.0554 -4.0257 -3.9593 -3.8552 -3.6197 -3.5974 -3.5783 -3.5553 -3.4449 -3.4280 -3.2448 -3.2000 -3.0800 -3.0620 -2.9749 -2.9597 -2.6620 -2.6530 -2.5971 -2.5955 -2.4400 -2.4124 -1.5682 -1.5637 -1.4872 -1.4796 -1.3589 -1.3529 -1.3135 -1.3115 -0.9585 -0.9496 -0.5857 -0.5213 -0.1876 -0.1775 0.2990 0.3142 0.6724 0.6830 ------ SPIN DOWN ---------- k = 0.1600 0.3568 0.1498 ( 53262 PWs) bands (ev): -19.9725 -19.9449 -19.8262 -19.7977 -19.5797 -19.5498 -19.4894 -19.4589 -13.6080 -13.5926 -13.5296 -13.4987 -12.6420 -12.5714 -12.5531 -12.5225 -11.4940 -11.3946 -11.3646 -11.3559 -8.6393 -8.5630 -8.4629 -8.4386 -7.6738 -7.6320 -6.7512 -6.7129 -6.3287 -6.3176 -6.0434 -6.0292 -5.9336 -5.8938 -5.8085 -5.7903 -5.3370 -5.2695 -4.9172 -4.8661 -4.8048 -4.7785 -4.5353 -4.4740 -4.4135 -4.3432 -4.2019 -4.1770 -4.1564 -4.1238 -4.0286 -3.9894 -3.9103 -3.8239 -3.5642 -3.5446 -3.5072 -3.4680 -3.4246 -3.3055 -3.1833 -3.1247 -3.0371 -3.0028 -2.8633 -2.8272 -2.6084 -2.5905 -2.3320 -2.3271 -1.1734 -1.1580 -1.1471 -1.1327 -1.0992 -1.0878 -1.0336 -1.0267 -0.8591 -0.8496 -0.6927 -0.6766 -0.3887 -0.2832 -0.0603 -0.0570 0.4380 0.4448 2.3060 2.3227 k = 0.1684 0.3569-0.4334 ( 53271 PWs) bands (ev): -19.9724 -19.9449 -19.8262 -19.7977 -19.5797 -19.5498 -19.4894 -19.4589 -13.6133 -13.5873 -13.5240 -13.5045 -12.6168 -12.5970 -12.5573 -12.5198 -11.4641 -11.4086 -11.3800 -11.3553 -8.6102 -8.5599 -8.4888 -8.4480 -7.6600 -7.6416 -6.7524 -6.7139 -6.3260 -6.3217 -6.0361 -6.0336 -5.9264 -5.8894 -5.8145 -5.7997 -5.3454 -5.2572 -4.8853 -4.8766 -4.8165 -4.7922 -4.5264 -4.4934 -4.3713 -4.3251 -4.2246 -4.2151 -4.1408 -4.1194 -4.0184 -3.9769 -3.9106 -3.8787 -3.5642 -3.5359 -3.5121 -3.4616 -3.3756 -3.3340 -3.1925 -3.1282 -3.0325 -2.9971 -2.8522 -2.8402 -2.6018 -2.5937 -2.3312 -2.3282 -1.1681 -1.1644 -1.1431 -1.1379 -1.0956 -1.0927 -1.0366 -1.0246 -0.8582 -0.8488 -0.6897 -0.6820 -0.3660 -0.3023 -0.0635 -0.0538 0.4350 0.4466 2.3053 2.3222 k = 0.1642 0.3568-0.1418 ( 53240 PWs) bands (ev): -19.9725 -19.9449 -19.8262 -19.7977 -19.5797 -19.5498 -19.4894 -19.4589 -13.6176 -13.5640 -13.5553 -13.4922 -12.6330 -12.5735 -12.5487 -12.5357 -11.4671 -11.4039 -11.3789 -11.3580 -8.6144 -8.5560 -8.4716 -8.4649 -7.6774 -7.6247 -6.7702 -6.6934 -6.3284 -6.3176 -6.0466 -6.0304 -5.9114 -5.8957 -5.8263 -5.7914 -5.3720 -5.2049 -4.9436 -4.9201 -4.7810 -4.7069 -4.5839 -4.4993 -4.4095 -4.3031 -4.2182 -4.1826 -4.1423 -4.1176 -4.0407 -3.9596 -3.9308 -3.8446 -3.5474 -3.5352 -3.5252 -3.4797 -3.3923 -3.3191 -3.1765 -3.1402 -3.0371 -2.9982 -2.8598 -2.8306 -2.6049 -2.5921 -2.3322 -2.3281 -1.1713 -1.1555 -1.1454 -1.1369 -1.1001 -1.0861 -1.0341 -1.0287 -0.8596 -0.8490 -0.6931 -0.6788 -0.3554 -0.3131 -0.0650 -0.0533 0.4325 0.4507 2.3066 2.3210 k = 0.1600-1.0704 0.1500 ( 53194 PWs) bands (ev): -19.9162 -19.8883 -19.8667 -19.8384 -19.5329 -19.5254 -19.5028 -19.4951 -13.6503 -13.6436 -13.5390 -13.5331 -12.6323 -12.6300 -12.5586 -12.5566 -11.4065 -11.4030 -11.3567 -11.3533 -8.5595 -8.5525 -8.4423 -8.4342 -7.5537 -7.5452 -6.6656 -6.6590 -6.2562 -6.2496 -6.0239 -6.0170 -5.9758 -5.9727 -5.8613 -5.8588 -5.4542 -5.4490 -5.0502 -5.0457 -4.9581 -4.9545 -4.7341 -4.7298 -4.4302 -4.4250 -4.2383 -4.2319 -4.2115 -4.2042 -4.1063 -4.1056 -3.8589 -3.8584 -3.6325 -3.6190 -3.4860 -3.4843 -3.3633 -3.3619 -3.0504 -3.0467 -2.9704 -2.9646 -2.7509 -2.7423 -2.3578 -2.3431 -2.2866 -2.2837 -1.1953 -1.1936 -1.1339 -1.1333 -1.0704 -1.0659 -1.0219 -1.0149 -0.8321 -0.8238 -0.4734 -0.4659 -0.2918 -0.2913 0.1887 0.1929 0.4835 0.4843 2.3157 2.3272 k = 0.1684-1.0704-0.4332 ( 53170 PWs) bands (ev): -19.9162 -19.8883 -19.8668 -19.8384 -19.5329 -19.5254 -19.5028 -19.4951 -13.6504 -13.6438 -13.5389 -13.5330 -12.6287 -12.6262 -12.5626 -12.5604 -11.4022 -11.3983 -11.3612 -11.3573 -8.5563 -8.5492 -8.4455 -8.4373 -7.5567 -7.5482 -6.6574 -6.6507 -6.2554 -6.2487 -6.0247 -6.0179 -5.9601 -5.9566 -5.8843 -5.8815 -5.4478 -5.4424 -5.0576 -5.0529 -4.9804 -4.9765 -4.7233 -4.7189 -4.4296 -4.4222 -4.2422 -4.2335 -4.1929 -4.1880 -4.0569 -4.0558 -3.9136 -3.9131 -3.6398 -3.6260 -3.4610 -3.4592 -3.3766 -3.3746 -3.0457 -3.0417 -2.9871 -2.9819 -2.7395 -2.7315 -2.3577 -2.3429 -2.2876 -2.2848 -1.2056 -1.2037 -1.1242 -1.1230 -1.0707 -1.0661 -1.0211 -1.0141 -0.8320 -0.8236 -0.4730 -0.4654 -0.2934 -0.2926 0.1903 0.1945 0.4807 0.4816 2.3169 2.3283 k = 0.1642-1.0704-0.1416 ( 53228 PWs) bands (ev): -19.9162 -19.8883 -19.8668 -19.8384 -19.5329 -19.5254 -19.5028 -19.4951 -13.6501 -13.6434 -13.5393 -13.5334 -12.6294 -12.6269 -12.5618 -12.5597 -11.4029 -11.3989 -11.3605 -11.3566 -8.5580 -8.5510 -8.4440 -8.4358 -7.5539 -7.5454 -6.6639 -6.6572 -6.2560 -6.2493 -6.0235 -6.0167 -5.9637 -5.9597 -5.8780 -5.8744 -5.4619 -5.4567 -5.0354 -5.0302 -4.9629 -4.9598 -4.7267 -4.7231 -4.4481 -4.4424 -4.2434 -4.2386 -4.1933 -4.1919 -4.0733 -4.0731 -3.9069 -3.9056 -3.6342 -3.6208 -3.4372 -3.4364 -3.3938 -3.3936 -3.0476 -3.0433 -2.9776 -2.9710 -2.7480 -2.7394 -2.3564 -2.3415 -2.2875 -2.2843 -1.1984 -1.1965 -1.1287 -1.1276 -1.0738 -1.0693 -1.0213 -1.0143 -0.8322 -0.8238 -0.4735 -0.4659 -0.2911 -0.2904 0.1876 0.1918 0.4839 0.4847 2.3165 2.3279 k =-0.4884 0.3568 0.1337 ( 53219 PWs) bands (ev): -19.9724 -19.9449 -19.8262 -19.7977 -19.5797 -19.5499 -19.4894 -19.4589 -13.6133 -13.5869 -13.5242 -13.5050 -12.6249 -12.6025 -12.5470 -12.5143 -11.4312 -11.4167 -11.3881 -11.3763 -8.6322 -8.5607 -8.4667 -8.4383 -7.6582 -7.6440 -6.7541 -6.7135 -6.3267 -6.3209 -6.0441 -6.0309 -5.9214 -5.8797 -5.8207 -5.8120 -5.3441 -5.2520 -4.8985 -4.8738 -4.8181 -4.7680 -4.5535 -4.5157 -4.3866 -4.3366 -4.1999 -4.1590 -4.1364 -4.1271 -4.0346 -4.0014 -3.9405 -3.8403 -3.5459 -3.5319 -3.4631 -3.4353 -3.3891 -3.3743 -3.1899 -3.1464 -3.0331 -3.0228 -2.8486 -2.8347 -2.6057 -2.5897 -2.3298 -2.3264 -1.1617 -1.1581 -1.1429 -1.1403 -1.0934 -1.0885 -1.0353 -1.0272 -0.8585 -0.8486 -0.6867 -0.6835 -0.3742 -0.3130 -0.0632 -0.0537 0.4360 0.4479 2.3055 2.3230 k =-0.4800 0.3569-0.4495 ( 53244 PWs) bands (ev): -19.9724 -19.9449 -19.8263 -19.7977 -19.5797 -19.5498 -19.4894 -19.4589 -13.6238 -13.5564 -13.5509 -13.4982 -12.6345 -12.5897 -12.5644 -12.4985 -11.4515 -11.4382 -11.3640 -11.3596 -8.6672 -8.5406 -8.4499 -8.4381 -7.6641 -7.6375 -6.7755 -6.6975 -6.3276 -6.3211 -6.0415 -6.0318 -5.9377 -5.8638 -5.8186 -5.8115 -5.3785 -5.1846 -4.9462 -4.9041 -4.7680 -4.7644 -4.5795 -4.5299 -4.3852 -4.2904 -4.1749 -4.1657 -4.1591 -4.1418 -4.0163 -4.0021 -3.9905 -3.7855 -3.5577 -3.5303 -3.4771 -3.4562 -3.3756 -3.3651 -3.2052 -3.1236 -3.0415 -3.0186 -2.8490 -2.8342 -2.6069 -2.5883 -2.3291 -2.3261 -1.1665 -1.1611 -1.1424 -1.1372 -1.0970 -1.0895 -1.0371 -1.0206 -0.8584 -0.8474 -0.6886 -0.6806 -0.4051 -0.2824 -0.0677 -0.0502 0.4304 0.4530 2.3029 2.3262 k =-0.4884-1.0704 0.1339 ( 53184 PWs) bands (ev): -19.9162 -19.8883 -19.8667 -19.8384 -19.5329 -19.5255 -19.5028 -19.4951 -13.6523 -13.6457 -13.5370 -13.5310 -12.6192 -12.6168 -12.5726 -12.5705 -11.3879 -11.3866 -11.3727 -11.3713 -8.5304 -8.5234 -8.4730 -8.4649 -7.5578 -7.5494 -6.6591 -6.6525 -6.2547 -6.2481 -6.0178 -6.0108 -5.9736 -5.9699 -5.8626 -5.8589 -5.4566 -5.4513 -5.0513 -5.0475 -4.9496 -4.9456 -4.7686 -4.7651 -4.3807 -4.3740 -4.2952 -4.2896 -4.2011 -4.1975 -4.0446 -4.0427 -3.9171 -3.9156 -3.6426 -3.6294 -3.4738 -3.4722 -3.3804 -3.3785 -3.0192 -3.0156 -2.9497 -2.9433 -2.7706 -2.7611 -2.3592 -2.3445 -2.2861 -2.2833 -1.1927 -1.1908 -1.1429 -1.1421 -1.0741 -1.0696 -1.0220 -1.0148 -0.8323 -0.8240 -0.4727 -0.4651 -0.2836 -0.2829 0.1890 0.1932 0.4840 0.4848 2.3156 2.3271 k =-0.4800-1.0704-0.4493 ( 53192 PWs) bands (ev): -19.9162 -19.8883 -19.8667 -19.8384 -19.5329 -19.5255 -19.5028 -19.4951 -13.6528 -13.6462 -13.5364 -13.5304 -12.6223 -12.6203 -12.5690 -12.5673 -11.3939 -11.3936 -11.3658 -11.3655 -8.5299 -8.5234 -8.4726 -8.4650 -7.5609 -7.5525 -6.6515 -6.6447 -6.2545 -6.2479 -6.0206 -6.0136 -5.9798 -5.9766 -5.8535 -5.8509 -5.4618 -5.4564 -5.0521 -5.0484 -4.9773 -4.9724 -4.7252 -4.7219 -4.4186 -4.4113 -4.2723 -4.2622 -4.1963 -4.1899 -4.0824 -4.0801 -3.8733 -3.8727 -3.6295 -3.6158 -3.5179 -3.5165 -3.3605 -3.3590 -3.0309 -3.0279 -2.9420 -2.9366 -2.7662 -2.7572 -2.3627 -2.3488 -2.2836 -2.2816 -1.1922 -1.1903 -1.1469 -1.1464 -1.0686 -1.0643 -1.0233 -1.0162 -0.8326 -0.8243 -0.4731 -0.4655 -0.2830 -0.2826 0.1895 0.1937 0.4818 0.4827 2.3153 2.3268 k =-0.1600 0.3568-0.1499 ( 53262 PWs) bands (ev): -19.9725 -19.9449 -19.8262 -19.7977 -19.5797 -19.5498 -19.4894 -19.4589 -13.6098 -13.5903 -13.5302 -13.4987 -12.6417 -12.5727 -12.5521 -12.5226 -11.4940 -11.3943 -11.3651 -11.3556 -8.6375 -8.5656 -8.4660 -8.4347 -7.6731 -7.6328 -6.7517 -6.7123 -6.3300 -6.3163 -6.0431 -6.0296 -5.9306 -5.8975 -5.8094 -5.7885 -5.3379 -5.2683 -4.9165 -4.8684 -4.8038 -4.7784 -4.5338 -4.4771 -4.4149 -4.3398 -4.1949 -4.1784 -4.1570 -4.1286 -4.0283 -3.9898 -3.9101 -3.8239 -3.5622 -3.5536 -3.5019 -3.4685 -3.4231 -3.3058 -3.1798 -3.1280 -3.0308 -3.0087 -2.8635 -2.8269 -2.6138 -2.5855 -2.3313 -2.3276 -1.1735 -1.1569 -1.1469 -1.1334 -1.0996 -1.0876 -1.0350 -1.0254 -0.8582 -0.8505 -0.6926 -0.6767 -0.3888 -0.2834 -0.0598 -0.0574 0.4377 0.4451 2.3108 2.3180 k =-0.1684 0.3567 0.4333 ( 53271 PWs) bands (ev): -19.9724 -19.9449 -19.8262 -19.7977 -19.5797 -19.5498 -19.4894 -19.4589 -13.6141 -13.5863 -13.5243 -13.5045 -12.6161 -12.5979 -12.5573 -12.5197 -11.4642 -11.4076 -11.3813 -11.3549 -8.6082 -8.5599 -8.4965 -8.4422 -7.6565 -7.6451 -6.7530 -6.7133 -6.3280 -6.3198 -6.0408 -6.0285 -5.9248 -5.8921 -5.8171 -5.7964 -5.3448 -5.2579 -4.8846 -4.8778 -4.8163 -4.7920 -4.5248 -4.4958 -4.3712 -4.3245 -4.2189 -4.2150 -4.1456 -4.1238 -4.0167 -3.9739 -3.9113 -3.8795 -3.5592 -3.5387 -3.5157 -3.4619 -3.3742 -3.3342 -3.1887 -3.1313 -3.0249 -3.0047 -2.8534 -2.8389 -2.6098 -2.5860 -2.3310 -2.3282 -1.1685 -1.1630 -1.1438 -1.1378 -1.0974 -1.0912 -1.0349 -1.0263 -0.8578 -0.8491 -0.6879 -0.6839 -0.3658 -0.3027 -0.0633 -0.0540 0.4352 0.4464 2.3070 2.3206 k =-0.1642 0.3568 0.1417 ( 53240 PWs) bands (ev): -19.9725 -19.9449 -19.8262 -19.7977 -19.5797 -19.5498 -19.4894 -19.4589 -13.6178 -13.5639 -13.5551 -13.4924 -12.6329 -12.5739 -12.5488 -12.5354 -11.4670 -11.4048 -11.3772 -11.3589 -8.6105 -8.5624 -8.4735 -8.4603 -7.6768 -7.6253 -6.7709 -6.6926 -6.3289 -6.3172 -6.0501 -6.0260 -5.9115 -5.8967 -5.8268 -5.7909 -5.3721 -5.2044 -4.9428 -4.9215 -4.7807 -4.7068 -4.5840 -4.4998 -4.4094 -4.3032 -4.2193 -4.1795 -4.1428 -4.1179 -4.0419 -3.9613 -3.9288 -3.8448 -3.5460 -3.5352 -3.5257 -3.4817 -3.3918 -3.3184 -3.1714 -3.1449 -3.0292 -3.0063 -2.8600 -2.8302 -2.6104 -2.5868 -2.3324 -2.3278 -1.1710 -1.1553 -1.1452 -1.1373 -1.1005 -1.0858 -1.0362 -1.0266 -0.8590 -0.8496 -0.6924 -0.6795 -0.3558 -0.3130 -0.0650 -0.0533 0.4325 0.4507 2.3077 2.3200 k = 0.4884 0.3568-0.1338 ( 53219 PWs) bands (ev): -19.9724 -19.9449 -19.8262 -19.7977 -19.5797 -19.5499 -19.4894 -19.4589 -13.6138 -13.5862 -13.5248 -13.5047 -12.6245 -12.6033 -12.5465 -12.5145 -11.4312 -11.4170 -11.3878 -11.3764 -8.6314 -8.5635 -8.4589 -8.4442 -7.6593 -7.6429 -6.7532 -6.7144 -6.3272 -6.3204 -6.0401 -6.0354 -5.9188 -5.8828 -5.8178 -5.8139 -5.3432 -5.2531 -4.9001 -4.8699 -4.8210 -4.7670 -4.5526 -4.5163 -4.3911 -4.3326 -4.1978 -4.1616 -4.1375 -4.1236 -4.0344 -4.0031 -3.9408 -3.8398 -3.5558 -3.5215 -3.4635 -3.4364 -3.3871 -3.3759 -3.1886 -3.1475 -3.0380 -3.0179 -2.8471 -2.8362 -2.6050 -2.5904 -2.3292 -2.3268 -1.1608 -1.1583 -1.1458 -1.1379 -1.0934 -1.0887 -1.0371 -1.0252 -0.8576 -0.8494 -0.6882 -0.6820 -0.3744 -0.3129 -0.0631 -0.0538 0.4362 0.4477 2.3076 2.3209 highest occupied, lowest unoccupied level (ev): 0.7002 2.3029 ! total energy = -693.89151193 Ry Harris-Foulkes estimate = -693.89151193 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -740.41207962 Ry hartree contribution = 441.88460748 Ry xc contribution = -174.39043242 Ry ewald contribution = -220.97360738 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00099913 -0.00227738 0.00099759 atom 3 type 3 force = 0.00080087 -0.00256733 0.00098432 atom 4 type 2 force = 0.00110855 -0.00560550 0.00129596 atom 5 type 4 force = 0.00062156 -0.00286395 0.00034587 atom 6 type 2 force = 0.00093340 0.00225061 -0.00030211 atom 7 type 4 force = -0.00026561 -0.00249738 0.00174669 atom 8 type 4 force = 0.00101787 0.00105348 0.00075529 atom 9 type 4 force = -0.00172392 -0.00016514 0.00051996 atom 10 type 2 force = -0.00061439 0.00222770 -0.00224164 atom 11 type 2 force = -0.00079897 0.00203094 0.00115629 atom 12 type 4 force = 0.00043825 0.00081034 0.00141720 atom 13 type 4 force = 0.00125316 -0.00250972 0.00081692 atom 14 type 4 force = 0.00155397 -0.00034899 -0.00157761 atom 15 type 2 force = -0.00260126 0.00218247 -0.00185865 atom 16 type 3 force = -0.00099913 0.00227738 -0.00099759 atom 17 type 3 force = -0.00080087 0.00256733 -0.00098432 atom 18 type 2 force = -0.00110855 0.00560550 -0.00129596 atom 19 type 4 force = -0.00062156 0.00286395 -0.00034587 atom 20 type 2 force = -0.00093340 -0.00225061 0.00030211 atom 21 type 4 force = 0.00026561 0.00249738 -0.00174669 atom 22 type 4 force = -0.00101787 -0.00105348 -0.00075529 atom 23 type 4 force = 0.00172392 0.00016514 -0.00051996 atom 24 type 2 force = 0.00061439 -0.00222770 0.00224164 atom 25 type 2 force = 0.00079897 -0.00203094 -0.00115629 atom 26 type 4 force = -0.00043825 -0.00081034 -0.00141720 atom 27 type 4 force = -0.00125316 0.00250972 -0.00081692 atom 28 type 4 force = -0.00155397 0.00034899 0.00157761 atom 29 type 2 force = 0.00260126 -0.00218247 0.00185865 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = -0.00017554 0.00056369 0.00133178 atom 32 type 3 force = 0.00082439 0.00040028 0.00080617 atom 33 type 2 force = -0.00027444 -0.00314188 0.00071618 atom 34 type 4 force = -0.00105675 -0.00382110 -0.00116573 atom 35 type 2 force = -0.00015043 0.00245117 0.00065293 atom 36 type 4 force = 0.00018201 -0.00269466 -0.00181980 atom 37 type 4 force = -0.00119473 0.00126333 -0.00086909 atom 38 type 4 force = 0.00145589 -0.00028255 -0.00077183 atom 39 type 2 force = 0.00069379 -0.00154417 -0.00147123 atom 40 type 2 force = 0.00072201 0.00219284 -0.00023894 atom 41 type 4 force = -0.00056713 0.00104852 -0.00167363 atom 42 type 4 force = -0.00121627 -0.00269127 -0.00085443 atom 43 type 4 force = -0.00155911 -0.00048388 0.00121254 atom 44 type 2 force = -0.00029121 -0.00157758 -0.00014057 atom 45 type 3 force = 0.00017554 -0.00056369 -0.00133178 atom 46 type 3 force = -0.00082439 -0.00040028 -0.00080617 atom 47 type 2 force = 0.00027444 0.00314188 -0.00071618 atom 48 type 4 force = 0.00105675 0.00382110 0.00116573 atom 49 type 2 force = 0.00015043 -0.00245117 -0.00065293 atom 50 type 4 force = -0.00018201 0.00269466 0.00181980 atom 51 type 4 force = 0.00119473 -0.00126333 0.00086909 atom 52 type 4 force = -0.00145589 0.00028255 0.00077183 atom 53 type 2 force = -0.00069379 0.00154417 0.00147123 atom 54 type 2 force = -0.00072201 -0.00219284 0.00023894 atom 55 type 4 force = 0.00056713 -0.00104852 0.00167363 atom 56 type 4 force = 0.00121627 0.00269127 0.00085443 atom 57 type 4 force = 0.00155911 0.00048388 -0.00121254 atom 58 type 2 force = 0.00029121 0.00157758 0.00014057 Total force = 0.020653 Total SCF correction = 0.000084 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.35 -0.00000002 -0.00000252 -0.00000151 -0.00 -0.37 -0.22 -0.00000252 -0.00000499 -0.00000409 -0.37 -0.73 -0.60 -0.00000151 -0.00000409 -0.00000204 -0.22 -0.60 -0.30 number of scf cycles = 14 number of bfgs steps = 13 enthalpy old = -693.8910690414 Ry enthalpy new = -693.8915119321 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0246255861 bohr new conv_thr = 0.0000000443 Ry new unit-cell volume = 4074.26216 a.u.^3 ( 603.74335 Ang^3 ) density = 1.43990 g/cm^3 CELL_PARAMETERS (angstrom) 10.618262608 -0.000569581 0.157639872 -0.000253336 4.813435882 0.000476628 -0.287502475 0.001185897 11.808283224 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.608094739 0.987009897 11.874907589 O 0.445680525 0.951714758 10.226627363 C 9.222356149 2.466617008 10.078642428 H 8.867245597 3.306247004 9.482243602 C 0.680221934 2.581262589 8.509259717 H 1.368760734 1.872467321 8.035700426 H 1.281822928 3.393236660 8.943238117 H 0.034206679 3.027996693 7.746211911 C 8.355939627 1.971976540 11.073314513 C 7.020255388 2.650916837 11.274646422 H 7.429523822 3.425010378 0.236753822 H 6.264758788 1.939417765 11.627825191 H 6.664149453 3.143814493 10.363659442 C -0.123836754 1.940363269 9.616107212 O 1.722412059 3.827042302 0.091492135 O 9.884826273 3.862337440 1.739772371 C 1.108150648 2.347435191 1.887757306 H 1.463261201 1.507805194 2.484156122 C 9.650284863 2.232789610 3.457140007 H 8.961746063 2.941584877 3.930699309 H 9.048683869 1.420815538 3.023161607 H 10.296300129 1.786055506 4.220187823 C 1.974567170 2.842075658 0.893085211 C 3.310251409 2.163135362 0.691753302 H 2.900982975 1.389041821 11.729645913 H 4.065748009 2.874634434 0.338574544 H 3.666357344 1.670237706 1.602740282 C 10.454343552 2.873688930 2.350292522 Cu 5.165253404 2.407026099 5.983199862 O 6.889377410 3.390295662 6.078120878 O 4.430374071 3.360483384 7.561844176 C 6.273101469 0.060722420 7.869185911 H 6.628193558 0.900163066 8.465533437 C 4.197365893 0.174349326 9.281400294 H 3.509035048 4.278695851 9.755557404 H 3.595332209 0.986645286 8.848381289 H 4.843770319 0.620517286 10.044380723 C 7.140470476 4.377596601 6.876512355 C 8.475861176 0.243524411 6.673570320 H 8.353247785 1.018618130 5.903118171 H 9.231034256 4.345562744 6.320465393 H 8.832444031 0.736952982 7.584036477 C 5.000583481 4.347557629 8.173756155 O 3.441129398 1.423756537 5.888278846 O 5.900132727 1.453568815 4.404555558 C 4.057405328 4.753329778 4.097213813 H 3.702313239 3.913889132 3.500866287 C 6.133140915 4.639702873 2.684999441 H 6.821471749 0.535356347 2.210842320 H 6.735174588 3.827406912 3.118018435 H 5.486736478 4.193534913 1.922019012 C 3.190036321 0.436455597 5.089887379 C 1.854645621 4.570527787 5.292829404 H 1.977259012 3.795434068 6.063281553 H 1.099472542 0.468489454 5.645934341 H 1.498062767 4.077099217 4.382363257 C 5.329923326 0.466494569 3.792643579 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.42627, renormalised to 178.00000 total cpu time spent up to now is 5560.0 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 total cpu time spent up to now is 5611.6 secs total energy = -693.87684123 Ry Harris-Foulkes estimate = -692.31271504 Ry estimated scf accuracy < 0.01434261 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.06E-06, avg # of iterations = 4.6 total cpu time spent up to now is 5654.6 secs total energy = -693.88515951 Ry Harris-Foulkes estimate = -693.91094467 Ry estimated scf accuracy < 0.08145673 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.32 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.06E-06, avg # of iterations = 4.0 total cpu time spent up to now is 5684.6 secs total energy = -693.89242660 Ry Harris-Foulkes estimate = -693.89338963 Ry estimated scf accuracy < 0.00525918 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.95E-06, avg # of iterations = 1.8 total cpu time spent up to now is 5702.7 secs total energy = -693.89135878 Ry Harris-Foulkes estimate = -693.89260247 Ry estimated scf accuracy < 0.00302367 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.70E-06, avg # of iterations = 3.0 total cpu time spent up to now is 5727.9 secs total energy = -693.89195563 Ry Harris-Foulkes estimate = -693.89195921 Ry estimated scf accuracy < 0.00001266 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.11E-09, avg # of iterations = 5.0 total cpu time spent up to now is 5773.3 secs total energy = -693.89197888 Ry Harris-Foulkes estimate = -693.89198785 Ry estimated scf accuracy < 0.00004514 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.11E-09, avg # of iterations = 3.0 total cpu time spent up to now is 5795.5 secs total energy = -693.89197413 Ry Harris-Foulkes estimate = -693.89198032 Ry estimated scf accuracy < 0.00001622 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.11E-09, avg # of iterations = 3.8 total cpu time spent up to now is 5821.6 secs total energy = -693.89197655 Ry Harris-Foulkes estimate = -693.89197668 Ry estimated scf accuracy < 0.00000026 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 4.0 total cpu time spent up to now is 5858.3 secs total energy = -693.89197666 Ry Harris-Foulkes estimate = -693.89197671 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 10 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.60E-11, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 8.5394 magn: 0.6244 constr: 0.0000 atom: 2 charge: 3.4353 magn: 0.0632 constr: 0.0000 atom: 3 charge: 3.4354 magn: 0.0636 constr: 0.0000 atom: 4 charge: 0.6331 magn: 0.0014 constr: 0.0000 atom: 5 charge: 0.4194 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6317 magn: 0.0021 constr: 0.0000 atom: 7 charge: 0.4324 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.4057 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4215 magn: 0.0003 constr: 0.0000 atom: 10 charge: 0.6051 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6308 magn: 0.0021 constr: 0.0000 atom: 12 charge: 0.4078 magn: -0.0002 constr: 0.0000 atom: 13 charge: 0.4330 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.4205 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6028 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.4353 magn: 0.0632 constr: 0.0000 atom: 17 charge: 3.4354 magn: 0.0636 constr: 0.0000 atom: 18 charge: 0.6331 magn: 0.0014 constr: 0.0000 atom: 19 charge: 0.4194 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6317 magn: 0.0021 constr: 0.0000 atom: 21 charge: 0.4324 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.4057 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4215 magn: 0.0003 constr: 0.0000 atom: 24 charge: 0.6051 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6308 magn: 0.0021 constr: 0.0000 atom: 26 charge: 0.4078 magn: -0.0002 constr: 0.0000 atom: 27 charge: 0.4330 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.4205 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6028 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5390 magn: 0.6244 constr: 0.0000 atom: 31 charge: 3.4355 magn: 0.0632 constr: 0.0000 atom: 32 charge: 3.4356 magn: 0.0636 constr: 0.0000 atom: 33 charge: 0.6327 magn: 0.0014 constr: 0.0000 atom: 34 charge: 0.4195 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6330 magn: 0.0021 constr: 0.0000 atom: 36 charge: 0.4327 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.4056 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4211 magn: 0.0003 constr: 0.0000 atom: 39 charge: 0.6040 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6305 magn: 0.0021 constr: 0.0000 atom: 41 charge: 0.4078 magn: -0.0002 constr: 0.0000 atom: 42 charge: 0.4324 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.4198 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6044 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.4355 magn: 0.0632 constr: 0.0000 atom: 46 charge: 3.4356 magn: 0.0636 constr: 0.0000 atom: 47 charge: 0.6327 magn: 0.0014 constr: 0.0000 atom: 48 charge: 0.4195 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6330 magn: 0.0021 constr: 0.0000 atom: 50 charge: 0.4327 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.4056 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4211 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.6040 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6305 magn: 0.0021 constr: 0.0000 atom: 55 charge: 0.4078 magn: -0.0002 constr: 0.0000 atom: 56 charge: 0.4324 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.4198 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6044 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 5883.1 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1597 0.3571 0.1494 ( 53262 PWs) bands (ev): -20.0935 -20.0890 -19.9449 -19.9409 -19.7024 -19.6984 -19.6174 -19.6136 -13.6526 -13.6343 -13.5733 -13.5427 -12.6800 -12.6110 -12.5935 -12.5634 -11.5217 -11.4239 -11.3951 -11.3859 -8.6827 -8.6127 -8.5225 -8.4937 -7.8025 -7.7640 -6.8418 -6.8046 -6.4667 -6.4551 -6.4200 -6.4118 -5.9961 -5.9612 -5.8678 -5.8447 -5.3641 -5.2965 -4.9515 -4.8992 -4.8309 -4.8108 -4.5705 -4.5067 -4.4794 -4.3891 -4.2869 -4.2615 -4.2326 -4.1930 -4.0577 -4.0232 -3.9396 -3.8483 -3.7062 -3.6061 -3.5888 -3.5658 -3.5123 -3.3636 -3.2650 -3.2195 -3.0992 -3.0740 -3.0046 -2.9867 -2.6828 -2.6708 -2.6187 -2.6124 -2.4705 -2.4301 -1.5861 -1.5822 -1.5008 -1.4966 -1.3772 -1.3714 -1.3333 -1.3215 -0.9760 -0.9544 -0.6180 -0.5092 -0.2016 -0.1974 0.2828 0.2931 0.6593 0.6698 k = 0.1683 0.3572-0.4327 ( 53271 PWs) bands (ev): -20.0932 -20.0893 -19.9450 -19.9409 -19.7023 -19.6985 -19.6173 -19.6137 -13.6568 -13.6303 -13.5678 -13.5482 -12.6543 -12.6375 -12.5972 -12.5607 -11.4924 -11.4373 -11.4105 -11.3852 -8.6521 -8.6058 -8.5530 -8.5036 -7.7869 -7.7753 -6.8428 -6.8056 -6.4636 -6.4593 -6.4178 -6.4126 -5.9929 -5.9551 -5.8723 -5.8525 -5.3716 -5.2860 -4.9183 -4.9070 -4.8487 -4.8205 -4.5641 -4.5224 -4.4254 -4.3753 -4.3150 -4.3035 -4.2207 -4.1971 -4.0445 -4.0028 -3.9331 -3.9010 -3.6995 -3.6227 -3.5984 -3.5750 -3.4254 -3.4083 -3.2658 -3.2016 -3.1000 -3.0847 -2.9983 -2.9938 -2.6809 -2.6678 -2.6220 -2.6175 -2.4598 -2.4334 -1.5866 -1.5835 -1.5006 -1.4973 -1.3826 -1.3709 -1.3320 -1.3209 -0.9691 -0.9623 -0.5936 -0.5292 -0.2036 -0.1930 0.2800 0.2941 0.6565 0.6699 k = 0.1640 0.3571-0.1416 ( 53240 PWs) bands (ev): -20.0935 -20.0891 -19.9450 -19.9408 -19.7022 -19.6986 -19.6174 -19.6136 -13.6611 -13.6063 -13.5996 -13.5361 -12.6713 -12.6133 -12.5877 -12.5773 -11.4953 -11.4338 -11.4076 -11.3888 -8.6572 -8.6039 -8.5299 -8.5235 -7.8059 -7.7569 -6.8601 -6.7857 -6.4665 -6.4556 -6.4212 -6.4103 -5.9832 -5.9636 -5.8813 -5.8443 -5.3980 -5.2333 -4.9736 -4.9584 -4.8082 -4.7375 -4.6156 -4.5329 -4.4710 -4.3503 -4.2990 -4.2874 -4.2107 -4.1909 -4.0679 -3.9893 -3.9578 -3.8643 -3.6987 -3.6192 -3.5946 -3.5739 -3.4851 -3.3609 -3.2589 -3.2287 -3.0992 -3.0737 -3.0076 -2.9840 -2.6805 -2.6726 -2.6180 -2.6165 -2.4634 -2.4351 -1.5875 -1.5809 -1.5024 -1.4949 -1.3732 -1.3712 -1.3345 -1.3245 -0.9751 -0.9583 -0.5838 -0.5388 -0.2074 -0.1928 0.2786 0.2998 0.6582 0.6680 k = 0.1596-1.0714 0.1496 ( 53194 PWs) bands (ev): -20.0391 -20.0352 -19.9838 -19.9798 -19.6568 -19.6534 -19.6521 -19.6485 -13.6902 -13.6887 -13.5794 -13.5779 -12.6679 -12.6670 -12.6004 -12.5995 -11.4334 -11.4327 -11.3854 -11.3846 -8.5991 -8.5979 -8.4980 -8.4967 -7.6874 -7.6859 -6.7577 -6.7566 -6.4489 -6.4474 -6.3541 -6.3540 -6.0361 -6.0355 -5.9152 -5.9148 -5.4797 -5.4789 -5.0814 -5.0810 -4.9918 -4.9915 -4.7696 -4.7692 -4.4891 -4.4887 -4.3358 -4.3347 -4.2737 -4.2723 -4.1257 -4.1257 -3.8791 -3.8788 -3.6818 -3.6797 -3.6097 -3.6092 -3.4471 -3.4465 -3.1027 -3.1026 -3.0541 -3.0535 -2.8752 -2.8743 -2.5867 -2.5860 -2.4999 -2.4981 -2.3755 -2.3734 -1.6451 -1.6450 -1.4758 -1.4756 -1.3539 -1.3534 -1.2692 -1.2690 -0.8640 -0.8638 -0.5163 -0.5152 0.1347 0.1369 0.3014 0.3029 0.6824 0.6830 k = 0.1683-1.0713-0.4325 ( 53170 PWs) bands (ev): -20.0391 -20.0352 -19.9838 -19.9798 -19.6568 -19.6533 -19.6522 -19.6485 -13.6903 -13.6889 -13.5793 -13.5778 -12.6642 -12.6632 -12.6043 -12.6033 -11.4291 -11.4283 -11.3896 -11.3887 -8.5957 -8.5946 -8.5014 -8.5001 -7.6901 -7.6886 -6.7501 -6.7490 -6.4493 -6.4478 -6.3534 -6.3533 -6.0226 -6.0218 -5.9357 -5.9350 -5.4708 -5.4700 -5.0884 -5.0878 -5.0205 -5.0205 -4.7582 -4.7579 -4.4744 -4.4741 -4.3499 -4.3481 -4.2539 -4.2528 -4.0783 -4.0782 -3.9306 -3.9303 -3.6900 -3.6879 -3.6165 -3.6158 -3.4263 -3.4256 -3.1023 -3.1021 -3.0673 -3.0671 -2.8715 -2.8709 -2.5879 -2.5873 -2.4662 -2.4644 -2.4035 -2.4015 -1.6460 -1.6459 -1.4757 -1.4754 -1.3541 -1.3537 -1.2676 -1.2675 -0.8637 -0.8635 -0.5178 -0.5167 0.1365 0.1386 0.2959 0.2974 0.6858 0.6864 k = 0.1639-1.0714-0.1415 ( 53228 PWs) bands (ev): -20.0391 -20.0352 -19.9838 -19.9798 -19.6568 -19.6533 -19.6522 -19.6485 -13.6900 -13.6886 -13.5797 -13.5782 -12.6649 -12.6639 -12.6036 -12.6026 -11.4298 -11.4290 -11.3890 -11.3881 -8.5973 -8.5962 -8.5000 -8.4987 -7.6875 -7.6860 -6.7562 -6.7551 -6.4489 -6.4474 -6.3539 -6.3537 -6.0257 -6.0250 -5.9289 -5.9284 -5.4865 -5.4858 -5.0673 -5.0670 -4.9937 -4.9936 -4.7656 -4.7650 -4.5107 -4.5105 -4.3286 -4.3271 -4.2679 -4.2673 -4.0936 -4.0936 -3.9249 -3.9246 -3.6843 -3.6821 -3.5830 -3.5824 -3.4557 -3.4548 -3.0924 -3.0916 -3.0718 -3.0704 -2.8743 -2.8735 -2.5862 -2.5855 -2.4755 -2.4739 -2.3962 -2.3940 -1.6434 -1.6433 -1.4755 -1.4752 -1.3549 -1.3545 -1.2694 -1.2693 -0.8637 -0.8636 -0.5161 -0.5150 0.1324 0.1345 0.3029 0.3044 0.6833 0.6838 k =-0.4876 0.3571 0.1337 ( 53219 PWs) bands (ev): -20.0932 -20.0893 -19.9450 -19.9409 -19.7023 -19.6985 -19.6173 -19.6136 -13.6566 -13.6300 -13.5683 -13.5485 -12.6624 -12.6422 -12.5872 -12.5557 -11.4603 -11.4456 -11.4177 -11.4061 -8.6760 -8.6071 -8.5228 -8.5005 -7.7878 -7.7747 -6.8436 -6.8065 -6.4620 -6.4608 -6.4187 -6.4148 -5.9855 -5.9471 -5.8739 -5.8687 -5.3703 -5.2817 -4.9307 -4.9051 -4.8545 -4.7985 -4.5984 -4.5443 -4.4421 -4.3919 -4.2832 -4.2530 -4.2057 -4.1983 -4.0624 -4.0321 -3.9661 -3.8617 -3.6294 -3.6068 -3.5930 -3.5694 -3.4585 -3.4401 -3.2668 -3.2221 -3.1016 -3.0881 -2.9947 -2.9869 -2.6790 -2.6766 -2.6178 -2.6151 -2.4525 -2.4258 -1.5859 -1.5832 -1.5010 -1.4978 -1.3735 -1.3719 -1.3283 -1.3265 -0.9685 -0.9627 -0.6030 -0.5391 -0.2048 -0.1941 0.2797 0.2954 0.6615 0.6731 k =-0.4790 0.3571-0.4484 ( 53244 PWs) bands (ev): -20.0932 -20.0893 -19.9451 -19.9408 -19.7026 -19.6983 -19.6173 -19.6136 -13.6666 -13.5992 -13.5956 -13.5417 -12.6717 -12.6302 -12.6041 -12.5400 -11.4804 -11.4664 -11.3941 -11.3896 -8.7111 -8.5870 -8.5083 -8.4975 -7.7932 -7.7690 -6.8646 -6.7905 -6.4628 -6.4601 -6.4200 -6.4128 -6.0051 -5.9295 -5.8737 -5.8652 -5.4040 -5.2148 -4.9760 -4.9394 -4.8019 -4.7967 -4.6194 -4.5658 -4.4350 -4.3356 -4.2732 -4.2603 -4.2251 -4.2171 -4.0452 -4.0285 -4.0141 -3.8088 -3.6319 -3.6152 -3.5826 -3.5802 -3.4760 -3.4329 -3.2818 -3.1958 -3.1106 -3.0920 -2.9924 -2.9848 -2.6761 -2.6719 -2.6232 -2.6175 -2.4641 -2.4120 -1.5879 -1.5826 -1.5027 -1.4963 -1.3799 -1.3786 -1.3232 -1.3212 -0.9695 -0.9577 -0.6369 -0.5086 -0.2090 -0.1884 0.2742 0.2997 0.6567 0.6777 k =-0.4877-1.0714 0.1338 ( 53184 PWs) bands (ev): -20.0391 -20.0352 -19.9838 -19.9797 -19.6568 -19.6533 -19.6522 -19.6485 -13.6922 -13.6907 -13.5774 -13.5759 -12.6550 -12.6540 -12.6140 -12.6131 -11.4160 -11.4158 -11.4019 -11.4015 -8.5703 -8.5691 -8.5283 -8.5271 -7.6914 -7.6899 -6.7509 -6.7499 -6.4465 -6.4450 -6.3528 -6.3526 -6.0367 -6.0358 -5.9136 -5.9129 -5.4795 -5.4788 -5.0823 -5.0819 -4.9801 -4.9796 -4.8040 -4.8033 -4.4319 -4.4316 -4.3892 -4.3878 -4.2745 -4.2740 -4.0708 -4.0706 -3.9361 -3.9359 -3.6939 -3.6917 -3.6145 -3.6138 -3.4299 -3.4290 -3.0736 -3.0728 -3.0414 -3.0406 -2.8952 -2.8942 -2.5876 -2.5869 -2.4787 -2.4771 -2.4076 -2.4055 -1.6427 -1.6426 -1.4749 -1.4747 -1.3557 -1.3553 -1.2708 -1.2705 -0.8631 -0.8629 -0.5072 -0.5061 0.1349 0.1371 0.3033 0.3048 0.6776 0.6782 k =-0.4791-1.0714-0.4483 ( 53192 PWs) bands (ev): -20.0391 -20.0352 -19.9838 -19.9797 -19.6568 -19.6534 -19.6521 -19.6485 -13.6926 -13.6912 -13.5768 -13.5753 -12.6584 -12.6576 -12.6103 -12.6096 -11.4224 -11.4224 -11.3955 -11.3954 -8.5708 -8.5697 -8.5272 -8.5261 -7.6942 -7.6928 -6.7441 -6.7431 -6.4469 -6.4454 -6.3524 -6.3523 -6.0429 -6.0421 -5.9071 -5.9063 -5.4844 -5.4837 -5.0816 -5.0811 -5.0076 -5.0073 -4.7650 -4.7649 -4.4655 -4.4654 -4.3762 -4.3742 -4.2570 -4.2563 -4.1035 -4.1034 -3.8942 -3.8942 -3.6907 -3.6891 -3.6461 -3.6450 -3.4166 -3.4164 -3.0918 -3.0917 -3.0256 -3.0246 -2.8875 -2.8866 -2.5881 -2.5874 -2.5013 -2.4994 -2.3899 -2.3880 -1.6443 -1.6442 -1.4755 -1.4753 -1.3579 -1.3575 -1.2668 -1.2667 -0.8638 -0.8636 -0.5073 -0.5062 0.1342 0.1364 0.3011 0.3026 0.6789 0.6794 k =-0.1597 0.3571-0.1495 ( 53262 PWs) bands (ev): -20.0935 -20.0890 -19.9449 -19.9409 -19.7024 -19.6984 -19.6174 -19.6136 -13.6522 -13.6349 -13.5732 -13.5427 -12.6801 -12.6105 -12.5939 -12.5634 -11.5217 -11.4240 -11.3950 -11.3859 -8.6831 -8.6122 -8.5222 -8.4941 -7.8027 -7.7638 -6.8417 -6.8047 -6.4666 -6.4552 -6.4197 -6.4120 -5.9966 -5.9605 -5.8676 -5.8451 -5.3641 -5.2964 -4.9528 -4.8984 -4.8307 -4.8106 -4.5704 -4.5068 -4.4794 -4.3894 -4.2877 -4.2606 -4.2335 -4.1918 -4.0576 -4.0233 -3.9396 -3.8483 -3.7060 -3.6056 -3.5892 -3.5661 -3.5124 -3.3635 -3.2654 -3.2191 -3.0997 -3.0733 -3.0045 -2.9869 -2.6823 -2.6712 -2.6193 -2.6120 -2.4701 -2.4307 -1.5862 -1.5821 -1.5008 -1.4966 -1.3769 -1.3718 -1.3330 -1.3217 -0.9759 -0.9544 -0.6181 -0.5092 -0.2014 -0.1975 0.2832 0.2926 0.6597 0.6695 k =-0.1683 0.3571 0.4326 ( 53271 PWs) bands (ev): -20.0933 -20.0893 -19.9450 -19.9409 -19.7023 -19.6985 -19.6174 -19.6136 -13.6566 -13.6306 -13.5677 -13.5482 -12.6545 -12.6372 -12.5972 -12.5607 -11.4924 -11.4376 -11.4102 -11.3854 -8.6523 -8.6059 -8.5519 -8.5043 -7.7879 -7.7743 -6.8425 -6.8059 -6.4623 -6.4606 -6.4174 -6.4129 -5.9933 -5.9545 -5.8720 -5.8531 -5.3715 -5.2861 -4.9182 -4.9069 -4.8491 -4.8204 -4.5641 -4.5224 -4.4254 -4.3751 -4.3153 -4.3026 -4.2213 -4.1967 -4.0449 -4.0027 -3.9329 -3.9011 -3.6994 -3.6228 -3.5998 -3.5736 -3.4255 -3.4082 -3.2663 -3.2013 -3.1004 -3.0841 -2.9983 -2.9938 -2.6793 -2.6695 -2.6215 -2.6180 -2.4593 -2.4341 -1.5867 -1.5834 -1.5007 -1.4973 -1.3823 -1.3713 -1.3316 -1.3211 -0.9690 -0.9624 -0.5938 -0.5291 -0.2040 -0.1926 0.2807 0.2935 0.6567 0.6698 k =-0.1640 0.3571 0.1415 ( 53240 PWs) bands (ev): -20.0935 -20.0891 -19.9450 -19.9408 -19.7022 -19.6986 -19.6174 -19.6136 -13.6611 -13.6063 -13.5997 -13.5361 -12.6713 -12.6132 -12.5877 -12.5774 -11.4954 -11.4336 -11.4080 -11.3886 -8.6579 -8.6027 -8.5299 -8.5240 -7.8062 -7.7567 -6.8598 -6.7860 -6.4662 -6.4559 -6.4211 -6.4103 -5.9837 -5.9631 -5.8810 -5.8445 -5.3979 -5.2334 -4.9751 -4.9569 -4.8081 -4.7378 -4.6156 -4.5334 -4.4708 -4.3506 -4.2979 -4.2873 -4.2101 -4.1922 -4.0680 -3.9888 -3.9578 -3.8646 -3.6984 -3.6191 -3.5958 -3.5735 -3.4846 -3.3611 -3.2596 -3.2281 -3.1002 -3.0726 -3.0072 -2.9845 -2.6811 -2.6719 -2.6186 -2.6159 -2.4622 -2.4363 -1.5875 -1.5809 -1.5025 -1.4949 -1.3733 -1.3711 -1.3345 -1.3244 -0.9750 -0.9584 -0.5840 -0.5386 -0.2072 -0.1929 0.2784 0.3000 0.6583 0.6678 k = 0.4877 0.3572-0.1337 ( 53219 PWs) bands (ev): -20.0932 -20.0893 -19.9450 -19.9409 -19.7023 -19.6985 -19.6173 -19.6136 -13.6564 -13.6303 -13.5681 -13.5486 -12.6626 -12.6419 -12.5874 -12.5557 -11.4604 -11.4455 -11.4178 -11.4060 -8.6763 -8.6063 -8.5239 -8.4997 -7.7873 -7.7752 -6.8439 -6.8062 -6.4626 -6.4602 -6.4185 -6.4150 -5.9855 -5.9469 -5.8745 -5.8683 -5.3704 -5.2816 -4.9295 -4.9062 -4.8554 -4.7977 -4.5974 -4.5450 -4.4420 -4.3923 -4.2838 -4.2524 -4.2064 -4.1977 -4.0619 -4.0323 -3.9659 -3.8618 -3.6290 -3.6067 -3.5933 -3.5696 -3.4585 -3.4399 -3.2672 -3.2217 -3.1009 -3.0889 -2.9936 -2.9878 -2.6806 -2.6750 -2.6186 -2.6145 -2.4524 -2.4260 -1.5859 -1.5832 -1.5010 -1.4978 -1.3738 -1.3716 -1.3286 -1.3262 -0.9686 -0.9627 -0.6029 -0.5392 -0.2052 -0.1936 0.2807 0.2944 0.6616 0.6731 ------ SPIN DOWN ---------- k = 0.1597 0.3571 0.1494 ( 53262 PWs) bands (ev): -19.9795 -19.9750 -19.8323 -19.8282 -19.5833 -19.5793 -19.4928 -19.4890 -13.6239 -13.6061 -13.5450 -13.5144 -12.6495 -12.5811 -12.5610 -12.5317 -11.5062 -11.4079 -11.3790 -11.3692 -8.6602 -8.5872 -8.4871 -8.4599 -7.6951 -7.6555 -6.7664 -6.7280 -6.3445 -6.3337 -6.0582 -6.0454 -5.9520 -5.9164 -5.8297 -5.8096 -5.3481 -5.2799 -4.9286 -4.8826 -4.8191 -4.7906 -4.5463 -4.4876 -4.4282 -4.3566 -4.2102 -4.1916 -4.1743 -4.1410 -4.0345 -3.9973 -3.9169 -3.8302 -3.5758 -3.5598 -3.5163 -3.4836 -3.4368 -3.3193 -3.2037 -3.1478 -3.0578 -3.0301 -2.8858 -2.8505 -2.6304 -2.6098 -2.3512 -2.3482 -1.1906 -1.1747 -1.1609 -1.1478 -1.1184 -1.1075 -1.0477 -1.0432 -0.8725 -0.8711 -0.7036 -0.6883 -0.4060 -0.3015 -0.0768 -0.0741 0.4166 0.4248 2.3034 2.3099 k = 0.1683 0.3572-0.4327 ( 53271 PWs) bands (ev): -19.9793 -19.9753 -19.8323 -19.8282 -19.5833 -19.5794 -19.4928 -19.4891 -13.6284 -13.6018 -13.5394 -13.5200 -12.6245 -12.6058 -12.5660 -12.5289 -11.4768 -11.4211 -11.3945 -11.3690 -8.6315 -8.5831 -8.5149 -8.4676 -7.6793 -7.6672 -6.7676 -6.7289 -6.3412 -6.3384 -6.0538 -6.0465 -5.9460 -5.9117 -5.8360 -5.8182 -5.3553 -5.2690 -4.8971 -4.8924 -4.8283 -4.8070 -4.5385 -4.5062 -4.3848 -4.3415 -4.2355 -4.2284 -4.1578 -4.1364 -4.0237 -3.9823 -3.9184 -3.8849 -3.5740 -3.5484 -3.5273 -3.4753 -3.3881 -3.3475 -3.2131 -3.1518 -3.0519 -3.0253 -2.8734 -2.8649 -2.6247 -2.6118 -2.3502 -2.3495 -1.1861 -1.1800 -1.1571 -1.1530 -1.1154 -1.1120 -1.0498 -1.0420 -0.8729 -0.8691 -0.6997 -0.6945 -0.3833 -0.3206 -0.0801 -0.0709 0.4139 0.4262 2.3008 2.3114 k = 0.1640 0.3571-0.1416 ( 53240 PWs) bands (ev): -19.9795 -19.9751 -19.8323 -19.8281 -19.5832 -19.5795 -19.4928 -19.4890 -13.6325 -13.5783 -13.5709 -13.5078 -12.6407 -12.5824 -12.5577 -12.5443 -11.4796 -11.4177 -11.3916 -11.3724 -8.6342 -8.5831 -8.4943 -8.4854 -7.6989 -7.6481 -6.7856 -6.7083 -6.3438 -6.3341 -6.0644 -6.0431 -5.9319 -5.9168 -5.8467 -5.8115 -5.3823 -5.2165 -4.9566 -4.9336 -4.7957 -4.7198 -4.5973 -4.5103 -4.4218 -4.3193 -4.2327 -4.1981 -4.1571 -4.1308 -4.0469 -3.9683 -3.9366 -3.8510 -3.5560 -3.5484 -3.5390 -3.4948 -3.4052 -3.3323 -3.1953 -3.1650 -3.0567 -3.0267 -2.8817 -2.8544 -2.6262 -2.6119 -2.3520 -2.3485 -1.1888 -1.1723 -1.1591 -1.1518 -1.1191 -1.1060 -1.0478 -1.0453 -0.8743 -0.8693 -0.7038 -0.6906 -0.3730 -0.3312 -0.0818 -0.0701 0.4113 0.4304 2.3025 2.3097 k = 0.1596-1.0714 0.1496 ( 53194 PWs) bands (ev): -19.9237 -19.9198 -19.8719 -19.8678 -19.5370 -19.5335 -19.5280 -19.5243 -13.6624 -13.6610 -13.5517 -13.5502 -12.6398 -12.6389 -12.5670 -12.5660 -11.4177 -11.4170 -11.3691 -11.3683 -8.5787 -8.5775 -8.4611 -8.4597 -7.5749 -7.5736 -6.6786 -6.6776 -6.2716 -6.2714 -6.0357 -6.0347 -5.9953 -5.9946 -5.8807 -5.8803 -5.4645 -5.4638 -5.0642 -5.0638 -4.9684 -4.9681 -4.7444 -4.7440 -4.4448 -4.4444 -4.2490 -4.2479 -4.2246 -4.2232 -4.1108 -4.1107 -3.8650 -3.8647 -3.6370 -3.6347 -3.4991 -3.4985 -3.3772 -3.3767 -3.0703 -3.0698 -2.9895 -2.9885 -2.7680 -2.7668 -2.3701 -2.3677 -2.3067 -2.3060 -1.2102 -1.2096 -1.1525 -1.1508 -1.0842 -1.0841 -1.0331 -1.0321 -0.8450 -0.8446 -0.4849 -0.4847 -0.3090 -0.3080 0.1667 0.1689 0.4629 0.4646 2.3134 2.3141 k = 0.1683-1.0713-0.4325 ( 53170 PWs) bands (ev): -19.9237 -19.9198 -19.8719 -19.8678 -19.5370 -19.5334 -19.5281 -19.5243 -13.6626 -13.6611 -13.5516 -13.5501 -12.6363 -12.6353 -12.5708 -12.5698 -11.4134 -11.4125 -11.3734 -11.3725 -8.5756 -8.5744 -8.4642 -8.4627 -7.5778 -7.5765 -6.6707 -6.6696 -6.2708 -6.2706 -6.0367 -6.0357 -5.9797 -5.9789 -5.9031 -5.9024 -5.4583 -5.4575 -5.0716 -5.0710 -4.9899 -4.9898 -4.7332 -4.7330 -4.4431 -4.4427 -4.2554 -4.2533 -4.2044 -4.2037 -4.0618 -4.0618 -3.9192 -3.9189 -3.6440 -3.6418 -3.4739 -3.4734 -3.3906 -3.3899 -3.0651 -3.0644 -3.0068 -3.0056 -2.7569 -2.7558 -2.3700 -2.3676 -2.3076 -2.3069 -1.2208 -1.2197 -1.1423 -1.1407 -1.0845 -1.0844 -1.0323 -1.0313 -0.8448 -0.8444 -0.4843 -0.4842 -0.3105 -0.3095 0.1684 0.1705 0.4602 0.4618 2.3145 2.3152 k = 0.1639-1.0714-0.1415 ( 53228 PWs) bands (ev): -19.9237 -19.9198 -19.8719 -19.8678 -19.5370 -19.5334 -19.5281 -19.5243 -13.6623 -13.6608 -13.5520 -13.5505 -12.6369 -12.6359 -12.5700 -12.5690 -11.4140 -11.4132 -11.3727 -11.3718 -8.5773 -8.5761 -8.4627 -8.4613 -7.5751 -7.5738 -6.6770 -6.6760 -6.2713 -6.2712 -6.0355 -6.0344 -5.9828 -5.9823 -5.8965 -5.8960 -5.4721 -5.4713 -5.0496 -5.0493 -4.9730 -4.9728 -4.7379 -4.7374 -4.4608 -4.4605 -4.2587 -4.2569 -4.2066 -4.2064 -4.0782 -4.0781 -3.9122 -3.9119 -3.6389 -3.6366 -3.4514 -3.4510 -3.4076 -3.4072 -3.0670 -3.0661 -2.9970 -2.9955 -2.7650 -2.7638 -2.3687 -2.3664 -2.3073 -2.3066 -1.2135 -1.2126 -1.1470 -1.1454 -1.0875 -1.0874 -1.0325 -1.0315 -0.8450 -0.8446 -0.4849 -0.4848 -0.3083 -0.3072 0.1657 0.1678 0.4634 0.4650 2.3141 2.3148 k =-0.4876 0.3571 0.1337 ( 53219 PWs) bands (ev): -19.9793 -19.9753 -19.8323 -19.8282 -19.5833 -19.5794 -19.4928 -19.4890 -13.6282 -13.6016 -13.5398 -13.5202 -12.6326 -12.6112 -12.5555 -12.5237 -11.4442 -11.4299 -11.4014 -11.3901 -8.6535 -8.5858 -8.4844 -8.4648 -7.6803 -7.6667 -6.7683 -6.7296 -6.3404 -6.3391 -6.0567 -6.0494 -5.9405 -5.9023 -5.8387 -5.8335 -5.3538 -5.2641 -4.9145 -4.8856 -4.8320 -4.7817 -4.5650 -4.5262 -4.4015 -4.3505 -4.2118 -4.1767 -4.1496 -4.1418 -4.0419 -4.0098 -3.9472 -3.8462 -3.5612 -3.5382 -3.4752 -3.4500 -3.4016 -3.3900 -3.2110 -3.1690 -3.0595 -3.0446 -2.8677 -2.8616 -2.6213 -2.6151 -2.3485 -2.3479 -1.1776 -1.1761 -1.1588 -1.1539 -1.1120 -1.1087 -1.0497 -1.0431 -0.8729 -0.8689 -0.6986 -0.6942 -0.3919 -0.3307 -0.0798 -0.0709 0.4148 0.4277 2.3010 2.3120 k =-0.4790 0.3571-0.4484 ( 53244 PWs) bands (ev): -19.9793 -19.9753 -19.8324 -19.8281 -19.5835 -19.5792 -19.4928 -19.4890 -13.6383 -13.5710 -13.5668 -13.5135 -12.6424 -12.5978 -12.5732 -12.5080 -11.4644 -11.4511 -11.3776 -11.3734 -8.6886 -8.5641 -8.4714 -8.4622 -7.6859 -7.6606 -6.7901 -6.7129 -6.3410 -6.3397 -6.0566 -6.0477 -5.9578 -5.8844 -5.8383 -5.8323 -5.3883 -5.1969 -4.9609 -4.9161 -4.7833 -4.7782 -4.5920 -4.5390 -4.3975 -4.3069 -4.1836 -4.1782 -4.1757 -4.1626 -4.0225 -4.0096 -3.9976 -3.7915 -3.5665 -3.5429 -3.4890 -3.4720 -3.3883 -3.3802 -3.2271 -3.1457 -3.0646 -3.0430 -2.8706 -2.8589 -2.6245 -2.6115 -2.3486 -2.3470 -1.1831 -1.1780 -1.1569 -1.1523 -1.1159 -1.1096 -1.0513 -1.0371 -0.8742 -0.8664 -0.6994 -0.6924 -0.4223 -0.3005 -0.0846 -0.0668 0.4092 0.4326 2.2964 2.3172 k =-0.4877-1.0714 0.1338 ( 53184 PWs) bands (ev): -19.9237 -19.9198 -19.8719 -19.8678 -19.5370 -19.5334 -19.5281 -19.5243 -13.6644 -13.6630 -13.5497 -13.5482 -12.6269 -12.6259 -12.5806 -12.5797 -11.4002 -11.3999 -11.3857 -11.3854 -8.5503 -8.5490 -8.4912 -8.4898 -7.5789 -7.5776 -6.6722 -6.6713 -6.2701 -6.2699 -6.0298 -6.0289 -5.9933 -5.9924 -5.8812 -5.8805 -5.4667 -5.4659 -5.0663 -5.0659 -4.9601 -4.9596 -4.7784 -4.7778 -4.3944 -4.3941 -4.3084 -4.3071 -4.2123 -4.2122 -4.0491 -4.0488 -3.9228 -3.9225 -3.6473 -3.6451 -3.4869 -3.4863 -3.3954 -3.3945 -3.0383 -3.0380 -2.9690 -2.9677 -2.7872 -2.7860 -2.3713 -2.3690 -2.3061 -2.3054 -1.2077 -1.2070 -1.1610 -1.1596 -1.0879 -1.0877 -1.0331 -1.0321 -0.8452 -0.8449 -0.4841 -0.4840 -0.3010 -0.3000 0.1672 0.1693 0.4634 0.4650 2.3133 2.3141 k =-0.4791-1.0714-0.4483 ( 53192 PWs) bands (ev): -19.9238 -19.9198 -19.8719 -19.8678 -19.5370 -19.5334 -19.5281 -19.5243 -13.6649 -13.6634 -13.5491 -13.5476 -12.6300 -12.6292 -12.5773 -12.5765 -11.4066 -11.4066 -11.3793 -11.3791 -8.5499 -8.5487 -8.4910 -8.4897 -7.5819 -7.5806 -6.6649 -6.6639 -6.2699 -6.2697 -6.0323 -6.0317 -5.9998 -5.9986 -5.8729 -5.8722 -5.4717 -5.4709 -5.0663 -5.0658 -4.9878 -4.9875 -4.7351 -4.7351 -4.4311 -4.4309 -4.2867 -4.2845 -4.2048 -4.2041 -4.0860 -4.0858 -3.8797 -3.8796 -3.6340 -3.6319 -3.5313 -3.5305 -3.3756 -3.3750 -3.0500 -3.0500 -2.9616 -2.9606 -2.7831 -2.7819 -2.3751 -2.3729 -2.3040 -2.3034 -1.2069 -1.2066 -1.1652 -1.1637 -1.0827 -1.0826 -1.0344 -1.0334 -0.8455 -0.8451 -0.4845 -0.4843 -0.3005 -0.2995 0.1676 0.1697 0.4613 0.4629 2.3130 2.3138 k =-0.1597 0.3571-0.1495 ( 53262 PWs) bands (ev): -19.9796 -19.9750 -19.8322 -19.8282 -19.5833 -19.5793 -19.4928 -19.4890 -13.6235 -13.6066 -13.5449 -13.5144 -12.6497 -12.5804 -12.5615 -12.5317 -11.5062 -11.4080 -11.3789 -11.3693 -8.6605 -8.5866 -8.4865 -8.4606 -7.6953 -7.6553 -6.7663 -6.7281 -6.3443 -6.3338 -6.0583 -6.0452 -5.9524 -5.9158 -5.8296 -5.8101 -5.3480 -5.2799 -4.9300 -4.8817 -4.8188 -4.7905 -4.5461 -4.4878 -4.4281 -4.3569 -4.2112 -4.1912 -4.1743 -4.1400 -4.0344 -3.9974 -3.9169 -3.8302 -3.5758 -3.5588 -3.5172 -3.4834 -3.4370 -3.3192 -3.2042 -3.1474 -3.0585 -3.0294 -2.8857 -2.8506 -2.6296 -2.6105 -2.3514 -2.3480 -1.1898 -1.1751 -1.1608 -1.1481 -1.1184 -1.1078 -1.0480 -1.0429 -0.8728 -0.8708 -0.7036 -0.6882 -0.4060 -0.3016 -0.0767 -0.0741 0.4169 0.4245 2.3040 2.3093 k =-0.1683 0.3571 0.4326 ( 53271 PWs) bands (ev): -19.9793 -19.9753 -19.8323 -19.8282 -19.5832 -19.5794 -19.4928 -19.4890 -13.6282 -13.6021 -13.5393 -13.5200 -12.6248 -12.6054 -12.5660 -12.5290 -11.4767 -11.4214 -11.3942 -11.3691 -8.6317 -8.5832 -8.5136 -8.4686 -7.6802 -7.6663 -6.7673 -6.7292 -6.3406 -6.3390 -6.0529 -6.0475 -5.9462 -5.9112 -5.8357 -5.8187 -5.3553 -5.2691 -4.8974 -4.8920 -4.8286 -4.8071 -4.5384 -4.5063 -4.3847 -4.3415 -4.2359 -4.2278 -4.1577 -4.1362 -4.0242 -3.9823 -3.9181 -3.8850 -3.5745 -3.5484 -3.5266 -3.4754 -3.3884 -3.3472 -3.2136 -3.1516 -3.0530 -3.0241 -2.8731 -2.8652 -2.6231 -2.6134 -2.3503 -2.3494 -1.1847 -1.1808 -1.1570 -1.1534 -1.1158 -1.1119 -1.0495 -1.0423 -0.8729 -0.8690 -0.7001 -0.6941 -0.3835 -0.3205 -0.0804 -0.0704 0.4142 0.4258 2.3009 2.3113 k =-0.1640 0.3571 0.1415 ( 53240 PWs) bands (ev): -19.9795 -19.9750 -19.8323 -19.8281 -19.5832 -19.5795 -19.4928 -19.4890 -13.6325 -13.5783 -13.5710 -13.5078 -12.6408 -12.5822 -12.5578 -12.5444 -11.4796 -11.4175 -11.3920 -11.3722 -8.6350 -8.5819 -8.4939 -8.4862 -7.6991 -7.6478 -6.7853 -6.7086 -6.3437 -6.3341 -6.0639 -6.0438 -5.9320 -5.9165 -5.8465 -5.8118 -5.3822 -5.2166 -4.9578 -4.9324 -4.7955 -4.7200 -4.5973 -4.5107 -4.4218 -4.3194 -4.2322 -4.1974 -4.1567 -4.1320 -4.0469 -3.9678 -3.9366 -3.8512 -3.5557 -3.5483 -3.5397 -3.4942 -3.4052 -3.3325 -3.1962 -3.1643 -3.0577 -3.0256 -2.8817 -2.8545 -2.6253 -2.6128 -2.3519 -2.3487 -1.1876 -1.1732 -1.1593 -1.1520 -1.1193 -1.1059 -1.0485 -1.0446 -0.8744 -0.8691 -0.7040 -0.6905 -0.3731 -0.3311 -0.0817 -0.0701 0.4111 0.4306 2.3026 2.3096 k = 0.4877 0.3572-0.1337 ( 53219 PWs) bands (ev): -19.9793 -19.9753 -19.8323 -19.8282 -19.5833 -19.5794 -19.4928 -19.4890 -13.6280 -13.6018 -13.5396 -13.5203 -12.6329 -12.6108 -12.5557 -12.5237 -11.4442 -11.4299 -11.4014 -11.3900 -8.6538 -8.5851 -8.4858 -8.4638 -7.6799 -7.6672 -6.7686 -6.7293 -6.3400 -6.3395 -6.0574 -6.0486 -5.9407 -5.9020 -5.8393 -5.8331 -5.3539 -5.2640 -4.9134 -4.8866 -4.8329 -4.7809 -4.5642 -4.5268 -4.4013 -4.3509 -4.2120 -4.1768 -4.1502 -4.1414 -4.0415 -4.0100 -3.9470 -3.8463 -3.5600 -3.5398 -3.4750 -3.4493 -3.4021 -3.3898 -3.2112 -3.1688 -3.0586 -3.0455 -2.8680 -2.8612 -2.6217 -2.6147 -2.3490 -2.3474 -1.1785 -1.1751 -1.1582 -1.1546 -1.1119 -1.1088 -1.0501 -1.0427 -0.8729 -0.8690 -0.6983 -0.6944 -0.3917 -0.3309 -0.0803 -0.0703 0.4155 0.4270 2.3011 2.3118 highest occupied, lowest unoccupied level (ev): 0.6864 2.2964 ! total energy = -693.89197666 Ry Harris-Foulkes estimate = -693.89197669 Ry estimated scf accuracy < 0.00000004 Ry The total energy is the sum of the following terms: one-electron contribution = -743.88833391 Ry hartree contribution = 443.51769226 Ry xc contribution = -174.38768739 Ry ewald contribution = -219.13364762 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 10 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00093345 -0.00042598 0.00026627 atom 3 type 3 force = 0.00044799 -0.00060127 -0.00076207 atom 4 type 2 force = -0.00094171 -0.00291684 0.00112417 atom 5 type 4 force = 0.00026157 -0.00232592 -0.00028016 atom 6 type 2 force = 0.00116689 0.00069477 -0.00027557 atom 7 type 4 force = -0.00089899 -0.00209041 0.00293695 atom 8 type 4 force = 0.00046280 0.00060706 0.00077483 atom 9 type 4 force = -0.00216522 0.00067582 0.00016644 atom 10 type 2 force = -0.00080719 0.00021588 0.00003617 atom 11 type 2 force = -0.00149100 0.00074255 0.00108725 atom 12 type 4 force = 0.00084390 0.00034818 0.00106107 atom 13 type 4 force = 0.00278564 -0.00214817 0.00086461 atom 14 type 4 force = 0.00173444 0.00034901 -0.00202055 atom 15 type 2 force = 0.00148703 -0.00042886 -0.00129415 atom 16 type 3 force = 0.00093345 0.00042598 -0.00026627 atom 17 type 3 force = -0.00044799 0.00060127 0.00076207 atom 18 type 2 force = 0.00094171 0.00291684 -0.00112417 atom 19 type 4 force = -0.00026157 0.00232592 0.00028016 atom 20 type 2 force = -0.00116689 -0.00069477 0.00027557 atom 21 type 4 force = 0.00089899 0.00209041 -0.00293695 atom 22 type 4 force = -0.00046280 -0.00060706 -0.00077483 atom 23 type 4 force = 0.00216522 -0.00067582 -0.00016644 atom 24 type 2 force = 0.00080719 -0.00021588 -0.00003617 atom 25 type 2 force = 0.00149100 -0.00074255 -0.00108725 atom 26 type 4 force = -0.00084390 -0.00034818 -0.00106107 atom 27 type 4 force = -0.00278564 0.00214817 -0.00086461 atom 28 type 4 force = -0.00173444 -0.00034901 0.00202055 atom 29 type 2 force = -0.00148703 0.00042886 0.00129415 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = 0.00086476 -0.00081301 -0.00058022 atom 32 type 3 force = -0.00068852 -0.00101321 0.00034530 atom 33 type 2 force = 0.00124380 -0.00329505 -0.00163361 atom 34 type 4 force = -0.00022091 -0.00212840 0.00036929 atom 35 type 2 force = -0.00121243 0.00070525 0.00011751 atom 36 type 4 force = 0.00082799 -0.00214532 -0.00296048 atom 37 type 4 force = -0.00042943 0.00050872 -0.00070344 atom 38 type 4 force = 0.00224012 0.00069682 -0.00017243 atom 39 type 2 force = 0.00056516 0.00075838 0.00067289 atom 40 type 2 force = 0.00162753 0.00066244 -0.00125240 atom 41 type 4 force = -0.00088974 0.00032632 -0.00104920 atom 42 type 4 force = -0.00277573 -0.00211237 -0.00083438 atom 43 type 4 force = -0.00171402 0.00035521 0.00207486 atom 44 type 2 force = -0.00131072 0.00012313 0.00172049 atom 45 type 3 force = -0.00086476 0.00081301 0.00058022 atom 46 type 3 force = 0.00068852 0.00101321 -0.00034530 atom 47 type 2 force = -0.00124380 0.00329505 0.00163361 atom 48 type 4 force = 0.00022091 0.00212840 -0.00036929 atom 49 type 2 force = 0.00121243 -0.00070525 -0.00011751 atom 50 type 4 force = -0.00082799 0.00214532 0.00296048 atom 51 type 4 force = 0.00042943 -0.00050872 0.00070344 atom 52 type 4 force = -0.00224012 -0.00069682 0.00017243 atom 53 type 2 force = -0.00056516 -0.00075838 -0.00067289 atom 54 type 2 force = -0.00162753 -0.00066244 0.00125240 atom 55 type 4 force = 0.00088974 -0.00032632 0.00104920 atom 56 type 4 force = 0.00277573 0.00211237 0.00083438 atom 57 type 4 force = 0.00171402 -0.00035521 -0.00207486 atom 58 type 2 force = 0.00131072 -0.00012313 -0.00172049 Total force = 0.017330 Total SCF correction = 0.000316 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.36 -0.00000324 0.00000070 0.00000375 -0.48 0.10 0.55 0.00000070 -0.00000182 0.00000050 0.10 -0.27 0.07 0.00000375 0.00000050 -0.00000220 0.55 0.07 -0.32 number of scf cycles = 15 number of bfgs steps = 14 enthalpy old = -693.8915119321 Ry enthalpy new = -693.8919766604 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0286050412 bohr new conv_thr = 0.0000000330 Ry new unit-cell volume = 4085.32121 a.u.^3 ( 605.38214 Ang^3 ) density = 1.43600 g/cm^3 CELL_PARAMETERS (angstrom) 10.636743660 -0.000541156 0.165993155 -0.000239760 4.808028661 0.000532302 -0.279197451 0.001321087 11.832976004 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.635641355 0.983158455 11.906780121 O 0.452503193 0.946605704 10.249250745 C 9.243019808 2.450619930 10.103332576 H 8.889829026 3.289230809 9.507627872 C 0.687905065 2.578258437 8.531352150 H 1.375502446 1.869558001 8.055616491 H 1.288966243 3.390699232 8.967201314 H 0.038497691 3.023151274 7.768624007 C 8.379943040 1.964781566 11.102245986 C 7.044428120 2.647317883 11.306823430 H 7.446614696 3.422507979 0.243857133 H 6.287626263 1.935982578 11.658320741 H 6.690139343 3.137402250 10.392568902 C -0.117898869 1.932022661 9.634973744 O 1.721665094 3.825650136 0.092721339 O 9.904803257 3.862202887 1.750250727 C 1.114286641 2.358188662 1.896168896 H 1.467477423 1.519577783 2.491873589 C 9.669401384 2.230550155 3.468149310 H 8.981804004 2.939250591 3.943884980 H 9.068340207 1.418109359 3.032300146 H 10.318808769 1.785657317 4.230877465 C 1.977363409 2.844027026 0.897255474 C 3.312878329 2.161490708 0.692678031 H 2.910691753 1.386300612 11.755644338 H 4.069680187 2.872826014 0.341180730 H 3.667167107 1.671406341 1.606932558 C 10.475205318 2.876785930 2.364527727 Cu 5.178653230 2.404404296 5.999750730 O 6.902276830 3.383317998 6.096318309 O 4.445062635 3.353111494 7.579760151 C 6.292846508 0.047452268 7.893807327 H 6.645692526 0.886007703 8.489343368 C 4.211377464 0.174097829 9.300302838 H 3.523948949 4.272926226 9.776699188 H 3.609758594 0.986841309 8.865745591 H 4.861289781 0.618303652 10.062930673 C 7.156607271 4.367456246 6.897360623 C 8.492013681 0.242489092 6.690917585 H 8.367809097 1.018779893 5.920790596 H 9.248390546 4.339393694 6.339450625 H 8.846817399 0.733268728 7.604536905 C 5.016032800 4.336664716 8.195861845 O 3.455029630 1.425490593 5.903183152 O 5.912243814 1.455697098 4.419741321 C 4.064459941 4.761356324 4.105694133 H 3.711613924 3.922800888 3.510158092 C 6.145928996 4.634710763 2.699198633 H 6.833357501 0.535882366 2.222802273 H 6.747547855 3.821967282 3.133755870 H 5.496016669 4.190504939 1.936570798 C 3.200699179 0.441352346 5.102140848 C 1.865292769 4.566319500 5.308583876 H 1.989497352 3.790028699 6.078710864 H 1.108915903 0.469414897 5.660050846 H 1.510489050 4.075539863 4.394964566 C 5.341273660 0.472143875 3.803639626 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.44395, renormalised to 178.00000 total cpu time spent up to now is 5903.6 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 total cpu time spent up to now is 5955.8 secs total energy = -693.87607300 Ry Harris-Foulkes estimate = -692.23974025 Ry estimated scf accuracy < 0.01591799 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.94E-06, avg # of iterations = 4.6 total cpu time spent up to now is 5998.9 secs total energy = -693.88490440 Ry Harris-Foulkes estimate = -693.91339944 Ry estimated scf accuracy < 0.09011645 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.32 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.94E-06, avg # of iterations = 4.0 total cpu time spent up to now is 6028.7 secs total energy = -693.89290956 Ry Harris-Foulkes estimate = -693.89402417 Ry estimated scf accuracy < 0.00569514 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.20E-06, avg # of iterations = 2.0 total cpu time spent up to now is 6047.1 secs total energy = -693.89186093 Ry Harris-Foulkes estimate = -693.89313063 Ry estimated scf accuracy < 0.00307391 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.73E-06, avg # of iterations = 3.3 total cpu time spent up to now is 6072.3 secs total energy = -693.89249776 Ry Harris-Foulkes estimate = -693.89250198 Ry estimated scf accuracy < 0.00001897 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 5.0 total cpu time spent up to now is 6119.8 secs total energy = -693.89252139 Ry Harris-Foulkes estimate = -693.89252910 Ry estimated scf accuracy < 0.00004368 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 2.9 total cpu time spent up to now is 6140.2 secs total energy = -693.89251502 Ry Harris-Foulkes estimate = -693.89252255 Ry estimated scf accuracy < 0.00001815 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 3.1 total cpu time spent up to now is 6165.3 secs total energy = -693.89251852 Ry Harris-Foulkes estimate = -693.89251862 Ry estimated scf accuracy < 0.00000021 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 5.4 total cpu time spent up to now is 6205.3 secs total energy = -693.89251863 Ry Harris-Foulkes estimate = -693.89251870 Ry estimated scf accuracy < 0.00000021 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 10 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 8.5435 magn: 0.6245 constr: 0.0000 atom: 2 charge: 3.4416 magn: 0.0632 constr: 0.0000 atom: 3 charge: 3.4411 magn: 0.0637 constr: 0.0000 atom: 4 charge: 0.6336 magn: 0.0014 constr: 0.0000 atom: 5 charge: 0.4156 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6328 magn: 0.0021 constr: 0.0000 atom: 7 charge: 0.4325 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.4060 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4197 magn: 0.0003 constr: 0.0000 atom: 10 charge: 0.6064 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6318 magn: 0.0021 constr: 0.0000 atom: 12 charge: 0.4086 magn: -0.0002 constr: 0.0000 atom: 13 charge: 0.4330 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.4181 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6037 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.4416 magn: 0.0632 constr: 0.0000 atom: 17 charge: 3.4411 magn: 0.0637 constr: 0.0000 atom: 18 charge: 0.6336 magn: 0.0014 constr: 0.0000 atom: 19 charge: 0.4156 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6328 magn: 0.0021 constr: 0.0000 atom: 21 charge: 0.4325 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.4060 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4197 magn: 0.0003 constr: 0.0000 atom: 24 charge: 0.6064 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6318 magn: 0.0021 constr: 0.0000 atom: 26 charge: 0.4086 magn: -0.0002 constr: 0.0000 atom: 27 charge: 0.4330 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.4181 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6037 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5432 magn: 0.6245 constr: 0.0000 atom: 31 charge: 3.4419 magn: 0.0632 constr: 0.0000 atom: 32 charge: 3.4415 magn: 0.0636 constr: 0.0000 atom: 33 charge: 0.6333 magn: 0.0014 constr: 0.0000 atom: 34 charge: 0.4158 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6342 magn: 0.0021 constr: 0.0000 atom: 36 charge: 0.4326 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.4061 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4192 magn: 0.0003 constr: 0.0000 atom: 39 charge: 0.6053 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6315 magn: 0.0021 constr: 0.0000 atom: 41 charge: 0.4085 magn: -0.0002 constr: 0.0000 atom: 42 charge: 0.4324 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.4175 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6053 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.4419 magn: 0.0632 constr: 0.0000 atom: 46 charge: 3.4415 magn: 0.0636 constr: 0.0000 atom: 47 charge: 0.6333 magn: 0.0014 constr: 0.0000 atom: 48 charge: 0.4158 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6342 magn: 0.0021 constr: 0.0000 atom: 50 charge: 0.4326 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.4061 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4192 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.6053 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6315 magn: 0.0021 constr: 0.0000 atom: 55 charge: 0.4085 magn: -0.0002 constr: 0.0000 atom: 56 charge: 0.4324 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.4175 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6053 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 6229.7 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1593 0.3575 0.1490 ( 53262 PWs) bands (ev): -20.1129 -20.1074 -19.9643 -19.9591 -19.7201 -19.7151 -19.6355 -19.6307 -13.6667 -13.6481 -13.5875 -13.5572 -12.6872 -12.6199 -12.6027 -12.5728 -11.5352 -11.4395 -11.4103 -11.4017 -8.7033 -8.6332 -8.5436 -8.5156 -7.8222 -7.7844 -6.8526 -6.8154 -6.4863 -6.4745 -6.4383 -6.4297 -6.0114 -5.9770 -5.8834 -5.8601 -5.3749 -5.3084 -4.9643 -4.9140 -4.8503 -4.8254 -4.5862 -4.5219 -4.4927 -4.4040 -4.2968 -4.2705 -4.2414 -4.2050 -4.0664 -4.0370 -3.9513 -3.8621 -3.7238 -3.6174 -3.6071 -3.5736 -3.5312 -3.3832 -3.2891 -3.2423 -3.1254 -3.0994 -3.0303 -3.0122 -2.7044 -2.6922 -2.6364 -2.6306 -2.4826 -2.4438 -1.6049 -1.6013 -1.5164 -1.5125 -1.3941 -1.3890 -1.3438 -1.3322 -0.9851 -0.9639 -0.6348 -0.5272 -0.2163 -0.2123 0.2643 0.2749 0.6484 0.6588 k = 0.1684 0.3576-0.4319 ( 53271 PWs) bands (ev): -20.1127 -20.1076 -19.9643 -19.9591 -19.7201 -19.7151 -19.6355 -19.6307 -13.6706 -13.6444 -13.5821 -13.5625 -12.6620 -12.6455 -12.6065 -12.5703 -11.5065 -11.4518 -11.4261 -11.4012 -8.6733 -8.6273 -8.5732 -8.5249 -7.8070 -7.7956 -6.8536 -6.8164 -6.4832 -6.4786 -6.4361 -6.4308 -6.0083 -5.9710 -5.8877 -5.8678 -5.3822 -5.2981 -4.9304 -4.9226 -4.8636 -4.8394 -4.5794 -4.5388 -4.4383 -4.3916 -4.3234 -4.3141 -4.2300 -4.2070 -4.0562 -4.0119 -3.9461 -3.9146 -3.7178 -3.6410 -3.6078 -3.5842 -3.4455 -3.4267 -3.2904 -3.2252 -3.1254 -3.1098 -3.0241 -3.0192 -2.7025 -2.6889 -2.6401 -2.6352 -2.4726 -2.4468 -1.6055 -1.6027 -1.5163 -1.5132 -1.3991 -1.3885 -1.3421 -1.3323 -0.9784 -0.9717 -0.6109 -0.5467 -0.2184 -0.2077 0.2613 0.2759 0.6455 0.6590 k = 0.1638 0.3576-0.1414 ( 53240 PWs) bands (ev): -20.1129 -20.1074 -19.9643 -19.9590 -19.7200 -19.7152 -19.6355 -19.6306 -13.6751 -13.6197 -13.6143 -13.5506 -12.6787 -12.6219 -12.5971 -12.5867 -11.5090 -11.4488 -11.4234 -11.4044 -8.6779 -8.6257 -8.5507 -8.5443 -7.8258 -7.7773 -6.8709 -6.7965 -6.4864 -6.4745 -6.4397 -6.4282 -5.9989 -5.9793 -5.8965 -5.8597 -5.4083 -5.2466 -4.9882 -4.9703 -4.8270 -4.7540 -4.6314 -4.5466 -4.4839 -4.3664 -4.3102 -4.2967 -4.2191 -4.2018 -4.0769 -4.0038 -3.9694 -3.8767 -3.7170 -3.6381 -3.6043 -3.5829 -3.5032 -3.3809 -3.2824 -3.2524 -3.1247 -3.0997 -3.0333 -3.0095 -2.7021 -2.6940 -2.6356 -2.6347 -2.4758 -2.4484 -1.6063 -1.6001 -1.5179 -1.5109 -1.3907 -1.3888 -1.3448 -1.3348 -0.9843 -0.9678 -0.6007 -0.5568 -0.2220 -0.2077 0.2598 0.2817 0.6471 0.6572 k = 0.1592-1.0726 0.1491 ( 53194 PWs) bands (ev): -20.0597 -20.0547 -20.0020 -19.9967 -19.6755 -19.6710 -19.6692 -19.6644 -13.7041 -13.7023 -13.5935 -13.5917 -12.6763 -12.6751 -12.6097 -12.6085 -11.4477 -11.4470 -11.4009 -11.4000 -8.6192 -8.6177 -8.5191 -8.5174 -7.7100 -7.7079 -6.7692 -6.7677 -6.4687 -6.4666 -6.3741 -6.3737 -6.0527 -6.0519 -5.9311 -5.9305 -5.4941 -5.4932 -5.0984 -5.0970 -5.0115 -5.0100 -4.7870 -4.7864 -4.5020 -4.5018 -4.3478 -4.3464 -4.2813 -4.2796 -4.1350 -4.1347 -3.8922 -3.8918 -3.6877 -3.6848 -3.6293 -3.6289 -3.4670 -3.4665 -3.1260 -3.1258 -3.0765 -3.0758 -2.8981 -2.8967 -2.6058 -2.6047 -2.5148 -2.5125 -2.3938 -2.3912 -1.6612 -1.6608 -1.4903 -1.4901 -1.3707 -1.3700 -1.2802 -1.2801 -0.8771 -0.8769 -0.5329 -0.5316 0.1120 0.1145 0.2828 0.2844 0.6712 0.6719 k = 0.1683-1.0725-0.4317 ( 53170 PWs) bands (ev): -20.0597 -20.0547 -20.0020 -19.9967 -19.6755 -19.6709 -19.6693 -19.6644 -13.7042 -13.7024 -13.5934 -13.5916 -12.6728 -12.6714 -12.6135 -12.6122 -11.4436 -11.4427 -11.4050 -11.4039 -8.6160 -8.6144 -8.5223 -8.5206 -7.7126 -7.7105 -6.7618 -6.7604 -6.4691 -6.4670 -6.3736 -6.3731 -6.0396 -6.0386 -5.9510 -5.9502 -5.4853 -5.4844 -5.1057 -5.1044 -5.0384 -5.0376 -4.7759 -4.7757 -4.4881 -4.4879 -4.3599 -4.3584 -4.2634 -4.2614 -4.0882 -4.0878 -3.9430 -3.9427 -3.6967 -3.6938 -3.6354 -3.6344 -3.4465 -3.4459 -3.1251 -3.1247 -3.0898 -3.0896 -2.8944 -2.8933 -2.6070 -2.6060 -2.4808 -2.4785 -2.4222 -2.4197 -1.6621 -1.6617 -1.4901 -1.4900 -1.3709 -1.3702 -1.2787 -1.2787 -0.8768 -0.8766 -0.5344 -0.5330 0.1137 0.1162 0.2773 0.2790 0.6745 0.6751 k = 0.1638-1.0726-0.1413 ( 53228 PWs) bands (ev): -20.0597 -20.0547 -20.0020 -19.9967 -19.6755 -19.6709 -19.6693 -19.6645 -13.7039 -13.7021 -13.5938 -13.5919 -12.6734 -12.6721 -12.6129 -12.6115 -11.4442 -11.4433 -11.4044 -11.4033 -8.6176 -8.6160 -8.5209 -8.5193 -7.7101 -7.7080 -6.7677 -6.7663 -6.4688 -6.4667 -6.3739 -6.3735 -6.0425 -6.0417 -5.9445 -5.9438 -5.5006 -5.4997 -5.0847 -5.0832 -5.0134 -5.0120 -4.7840 -4.7834 -4.5220 -4.5218 -4.3380 -4.3376 -4.2787 -4.2766 -4.1032 -4.1029 -3.9375 -3.9372 -3.6902 -3.6871 -3.6028 -3.6018 -3.4758 -3.4750 -3.1153 -3.1143 -3.0943 -3.0928 -2.8973 -2.8960 -2.6053 -2.6043 -2.4903 -2.4883 -2.4146 -2.4118 -1.6596 -1.6592 -1.4899 -1.4898 -1.3717 -1.3710 -1.2805 -1.2804 -0.8769 -0.8767 -0.5327 -0.5313 0.1097 0.1121 0.2843 0.2859 0.6720 0.6726 k =-0.4869 0.3575 0.1337 ( 53219 PWs) bands (ev): -20.1127 -20.1076 -19.9643 -19.9591 -19.7201 -19.7152 -19.6355 -19.6306 -13.6703 -13.6440 -13.5827 -13.5628 -12.6703 -12.6504 -12.5963 -12.5653 -11.4750 -11.4604 -11.4328 -11.4215 -8.6964 -8.6287 -8.5434 -8.5222 -7.8081 -7.7947 -6.8543 -6.8174 -6.4815 -6.4801 -6.4369 -6.4329 -6.0010 -5.9633 -5.8890 -5.8840 -5.3809 -5.2938 -4.9448 -4.9186 -4.8721 -4.8161 -4.6129 -4.5597 -4.4542 -4.4068 -4.2942 -4.2616 -4.2174 -4.2071 -4.0740 -4.0430 -3.9783 -3.8754 -3.6464 -3.6211 -3.6042 -3.5822 -3.4780 -3.4586 -3.2908 -3.2450 -3.1277 -3.1136 -3.0207 -3.0122 -2.7003 -2.6984 -2.6355 -2.6330 -2.4652 -2.4395 -1.6047 -1.6023 -1.5167 -1.5136 -1.3906 -1.3893 -1.3387 -1.3373 -0.9778 -0.9721 -0.6202 -0.5567 -0.2197 -0.2089 0.2612 0.2773 0.6504 0.6622 k =-0.4778 0.3576-0.4471 ( 53244 PWs) bands (ev): -20.1127 -20.1076 -19.9644 -19.9590 -19.7203 -19.7150 -19.6355 -19.6306 -13.6802 -13.6129 -13.6105 -13.5560 -12.6795 -12.6384 -12.6130 -12.5498 -11.4950 -11.4809 -11.4092 -11.4055 -8.7310 -8.6086 -8.5294 -8.5194 -7.8135 -7.7890 -6.8752 -6.8013 -6.4819 -6.4798 -6.4384 -6.4309 -6.0203 -5.9458 -5.8889 -5.8805 -5.4141 -5.2283 -4.9917 -4.9513 -4.8177 -4.8155 -4.6334 -4.5799 -4.4475 -4.3524 -4.2841 -4.2722 -4.2343 -4.2258 -4.0565 -4.0393 -4.0250 -3.8237 -3.6493 -3.6258 -3.5998 -3.5885 -3.4970 -3.4518 -3.3062 -3.2186 -3.1363 -3.1168 -3.0186 -3.0103 -2.6975 -2.6936 -2.6410 -2.6348 -2.4764 -2.4263 -1.6067 -1.6018 -1.5182 -1.5122 -1.3969 -1.3947 -1.3344 -1.3327 -0.9788 -0.9672 -0.6539 -0.5262 -0.2239 -0.2030 0.2554 0.2816 0.6454 0.6670 k =-0.4870-1.0726 0.1339 ( 53184 PWs) bands (ev): -20.0598 -20.0547 -20.0019 -19.9967 -19.6755 -19.6708 -19.6694 -19.6645 -13.7060 -13.7042 -13.5916 -13.5897 -12.6638 -12.6625 -12.6229 -12.6217 -11.4307 -11.4304 -11.4169 -11.4166 -8.5913 -8.5898 -8.5484 -8.5468 -7.7139 -7.7118 -6.7625 -6.7611 -6.4664 -6.4643 -6.3730 -6.3726 -6.0536 -6.0525 -5.9292 -5.9283 -5.4936 -5.4927 -5.1011 -5.1002 -4.9988 -4.9974 -4.8205 -4.8196 -4.4443 -4.4438 -4.3976 -4.3968 -4.2855 -4.2836 -4.0811 -4.0810 -3.9490 -3.9487 -3.6999 -3.6971 -3.6330 -3.6318 -3.4511 -3.4502 -3.0967 -3.0958 -3.0642 -3.0633 -2.9180 -2.9164 -2.6065 -2.6055 -2.4927 -2.4907 -2.4264 -2.4238 -1.6589 -1.6586 -1.4893 -1.4892 -1.3726 -1.3719 -1.2818 -1.2816 -0.8762 -0.8760 -0.5239 -0.5225 0.1123 0.1147 0.2846 0.2862 0.6665 0.6671 k =-0.4779-1.0726-0.4470 ( 53192 PWs) bands (ev): -20.0598 -20.0547 -20.0019 -19.9967 -19.6755 -19.6709 -19.6693 -19.6645 -13.7064 -13.7047 -13.5910 -13.5892 -12.6671 -12.6660 -12.6193 -12.6183 -11.4369 -11.4369 -11.4107 -11.4106 -8.5917 -8.5903 -8.5475 -8.5460 -7.7166 -7.7145 -6.7559 -6.7546 -6.4668 -6.4647 -6.3727 -6.3723 -6.0597 -6.0587 -5.9228 -5.9219 -5.4981 -5.4973 -5.1010 -5.1003 -5.0248 -5.0243 -4.7829 -4.7828 -4.4775 -4.4773 -4.3824 -4.3815 -4.2698 -4.2676 -4.1134 -4.1134 -3.9063 -3.9061 -3.7022 -3.7009 -3.6606 -3.6587 -3.4371 -3.4368 -3.1152 -3.1151 -3.0483 -3.0472 -2.9104 -2.9089 -2.6072 -2.6062 -2.5154 -2.5130 -2.4083 -2.4059 -1.6604 -1.6601 -1.4900 -1.4898 -1.3747 -1.3740 -1.2779 -1.2779 -0.8769 -0.8767 -0.5239 -0.5225 0.1116 0.1140 0.2824 0.2841 0.6677 0.6683 k =-0.1593 0.3575-0.1491 ( 53262 PWs) bands (ev): -20.1129 -20.1074 -19.9643 -19.9591 -19.7201 -19.7151 -19.6355 -19.6306 -13.6661 -13.6487 -13.5873 -13.5572 -12.6874 -12.6192 -12.6032 -12.5729 -11.5352 -11.4396 -11.4102 -11.4017 -8.7038 -8.6326 -8.5431 -8.5162 -7.8225 -7.7841 -6.8525 -6.8155 -6.4861 -6.4747 -6.4380 -6.4301 -6.0120 -5.9762 -5.8831 -5.8606 -5.3748 -5.3084 -4.9649 -4.9140 -4.8498 -4.8254 -4.5860 -4.5222 -4.4925 -4.4045 -4.2976 -4.2701 -4.2425 -4.2031 -4.0663 -4.0371 -3.9512 -3.8622 -3.7238 -3.6164 -3.6077 -3.5740 -3.5312 -3.3832 -3.2896 -3.2420 -3.1261 -3.0985 -3.0300 -3.0126 -2.7036 -2.6927 -2.6373 -2.6300 -2.4821 -2.4445 -1.6051 -1.6012 -1.5164 -1.5124 -1.3935 -1.3897 -1.3435 -1.3324 -0.9851 -0.9640 -0.6349 -0.5272 -0.2160 -0.2125 0.2647 0.2744 0.6488 0.6584 k =-0.1683 0.3575 0.4318 ( 53271 PWs) bands (ev): -20.1127 -20.1076 -19.9643 -19.9591 -19.7200 -19.7151 -19.6355 -19.6307 -13.6703 -13.6447 -13.5820 -13.5625 -12.6623 -12.6451 -12.6065 -12.5704 -11.5064 -11.4522 -11.4257 -11.4014 -8.6736 -8.6274 -8.5717 -8.5259 -7.8084 -7.7943 -6.8532 -6.8167 -6.4813 -6.4805 -6.4355 -6.4312 -6.0088 -5.9703 -5.8873 -5.8685 -5.3822 -5.2982 -4.9300 -4.9229 -4.8640 -4.8394 -4.5792 -4.5389 -4.4386 -4.3911 -4.3247 -4.3121 -4.2315 -4.2057 -4.0571 -4.0119 -3.9459 -3.9145 -3.7178 -3.6409 -3.6099 -3.5820 -3.4453 -3.4268 -3.2910 -3.2249 -3.1257 -3.1093 -3.0241 -3.0192 -2.7003 -2.6911 -2.6393 -2.6359 -2.4719 -2.4476 -1.6057 -1.6025 -1.5163 -1.5131 -1.3986 -1.3892 -1.3416 -1.3326 -0.9783 -0.9719 -0.6110 -0.5467 -0.2188 -0.2073 0.2621 0.2751 0.6456 0.6589 k =-0.1638 0.3575 0.1414 ( 53240 PWs) bands (ev): -20.1129 -20.1074 -19.9643 -19.9590 -19.7200 -19.7152 -19.6355 -19.6306 -13.6750 -13.6197 -13.6143 -13.5505 -12.6788 -12.6217 -12.5970 -12.5868 -11.5091 -11.4485 -11.4239 -11.4041 -8.6788 -8.6242 -8.5506 -8.5449 -7.8262 -7.7769 -6.8705 -6.7968 -6.4860 -6.4750 -6.4396 -6.4283 -5.9995 -5.9787 -5.8962 -5.8600 -5.4081 -5.2467 -4.9887 -4.9698 -4.8274 -4.7536 -4.6313 -4.5473 -4.4836 -4.3667 -4.3086 -4.2962 -4.2177 -4.2048 -4.0770 -4.0030 -3.9696 -3.8770 -3.7168 -3.6377 -3.6056 -3.5824 -3.5026 -3.3810 -3.2832 -3.2517 -3.1259 -3.0983 -3.0329 -3.0101 -2.7028 -2.6932 -2.6366 -2.6337 -2.4745 -2.4500 -1.6063 -1.6001 -1.5180 -1.5109 -1.3907 -1.3887 -1.3449 -1.3347 -0.9842 -0.9679 -0.6010 -0.5564 -0.2219 -0.2078 0.2596 0.2819 0.6473 0.6570 k = 0.4869 0.3576-0.1338 ( 53219 PWs) bands (ev): -20.1127 -20.1076 -19.9643 -19.9591 -19.7201 -19.7152 -19.6355 -19.6306 -13.6701 -13.6443 -13.5824 -13.5629 -12.6706 -12.6500 -12.5965 -12.5652 -11.4751 -11.4604 -11.4328 -11.4214 -8.6967 -8.6279 -8.5449 -8.5211 -7.8075 -7.7953 -6.8546 -6.8170 -6.4821 -6.4795 -6.4367 -6.4331 -6.0011 -5.9630 -5.8896 -5.8835 -5.3811 -5.2937 -4.9445 -4.9189 -4.8721 -4.8161 -4.6116 -4.5606 -4.4541 -4.4074 -4.2948 -4.2621 -4.2180 -4.2061 -4.0732 -4.0430 -3.9781 -3.8757 -3.6461 -3.6209 -3.6041 -3.5828 -3.4779 -3.4586 -3.2912 -3.2446 -3.1271 -3.1144 -3.0192 -3.0135 -2.7024 -2.6963 -2.6366 -2.6320 -2.4650 -2.4397 -1.6048 -1.6022 -1.5166 -1.5136 -1.3912 -1.3888 -1.3390 -1.3369 -0.9778 -0.9721 -0.6202 -0.5567 -0.2202 -0.2084 0.2623 0.2761 0.6504 0.6622 ------ SPIN DOWN ---------- k = 0.1593 0.3575 0.1490 ( 53262 PWs) bands (ev): -19.9989 -19.9933 -19.8516 -19.8464 -19.6010 -19.5959 -19.5109 -19.5060 -13.6380 -13.6198 -13.5592 -13.5289 -12.6568 -12.5901 -12.5699 -12.5412 -11.5197 -11.4235 -11.3942 -11.3850 -8.6809 -8.6078 -8.5081 -8.4815 -7.7144 -7.6754 -6.7770 -6.7385 -6.3620 -6.3509 -6.0747 -6.0613 -5.9673 -5.9321 -5.8452 -5.8250 -5.3588 -5.2918 -4.9417 -4.8969 -4.8386 -4.8051 -4.5634 -4.5033 -4.4413 -4.3708 -4.2196 -4.2013 -4.1824 -4.1525 -4.0434 -4.0117 -3.9284 -3.8439 -3.5940 -3.5696 -3.5252 -3.5025 -3.4566 -3.3395 -3.2282 -3.1709 -3.0843 -3.0560 -2.9107 -2.8755 -2.6524 -2.6314 -2.3692 -2.3656 -1.2065 -1.1913 -1.1708 -1.1587 -1.1375 -1.1270 -1.0620 -1.0572 -0.8901 -0.8895 -0.7123 -0.6977 -0.4229 -0.3197 -0.0923 -0.0897 0.3958 0.4044 2.2940 2.3007 k = 0.1684 0.3576-0.4319 ( 53271 PWs) bands (ev): -19.9987 -19.9936 -19.8516 -19.8463 -19.6010 -19.5960 -19.5108 -19.5060 -13.6421 -13.6158 -13.5538 -13.5343 -12.6322 -12.6138 -12.5752 -12.5385 -11.4907 -11.4356 -11.4101 -11.3849 -8.6526 -8.6047 -8.5349 -8.4887 -7.6989 -7.6869 -6.7781 -6.7394 -6.3585 -6.3557 -6.0705 -6.0625 -5.9612 -5.9274 -5.8513 -5.8334 -5.3660 -5.2811 -4.9107 -4.9065 -4.8429 -4.8260 -4.5548 -4.5229 -4.3976 -4.3572 -4.2446 -4.2374 -4.1675 -4.1469 -4.0357 -3.9912 -3.9314 -3.8986 -3.5903 -3.5573 -3.5392 -3.4946 -3.4075 -3.3673 -3.2379 -3.1758 -3.0775 -3.0512 -2.8984 -2.8898 -2.6468 -2.6334 -2.3681 -2.3669 -1.2024 -1.1955 -1.1674 -1.1639 -1.1348 -1.1313 -1.0637 -1.0565 -0.8911 -0.8869 -0.7087 -0.7037 -0.4007 -0.3382 -0.0956 -0.0863 0.3930 0.4057 2.2912 2.3023 k = 0.1638 0.3576-0.1414 ( 53240 PWs) bands (ev): -19.9989 -19.9934 -19.8516 -19.8463 -19.6009 -19.5961 -19.5109 -19.5060 -13.6465 -13.5917 -13.5856 -13.5223 -12.6481 -12.5909 -12.5672 -12.5535 -11.4933 -11.4326 -11.4073 -11.3880 -8.6550 -8.6049 -8.5150 -8.5060 -7.7183 -7.6680 -6.7961 -6.7188 -6.3615 -6.3511 -6.0811 -6.0587 -5.9476 -5.9323 -5.8619 -5.8268 -5.3925 -5.2298 -4.9715 -4.9449 -4.8147 -4.7361 -4.6135 -4.5247 -4.4345 -4.3351 -4.2439 -4.2065 -4.1662 -4.1417 -4.0557 -3.9831 -3.9482 -3.8635 -3.5687 -3.5669 -3.5477 -3.5110 -3.4251 -3.3523 -3.2190 -3.1892 -3.0825 -3.0528 -2.9067 -2.8794 -2.6484 -2.6334 -2.3700 -2.3659 -1.2051 -1.1887 -1.1694 -1.1626 -1.1378 -1.1256 -1.0616 -1.0597 -0.8919 -0.8876 -0.7127 -0.6999 -0.3901 -0.3492 -0.0972 -0.0856 0.3903 0.4102 2.2931 2.3005 k = 0.1592-1.0726 0.1491 ( 53194 PWs) bands (ev): -19.9443 -19.9392 -19.8900 -19.8848 -19.5557 -19.5510 -19.5450 -19.5401 -13.6763 -13.6746 -13.5659 -13.5640 -12.6482 -12.6470 -12.5762 -12.5750 -11.4320 -11.4312 -11.3846 -11.3836 -8.5988 -8.5972 -8.4820 -8.4802 -7.5972 -7.5953 -6.6899 -6.6886 -6.2915 -6.2911 -6.0516 -6.0502 -6.0115 -6.0106 -5.8964 -5.8959 -5.4790 -5.4782 -5.0813 -5.0798 -4.9881 -4.9867 -4.7623 -4.7617 -4.4580 -4.4578 -4.2602 -4.2585 -4.2318 -4.2305 -4.1201 -4.1198 -3.8780 -3.8777 -3.6424 -3.6393 -3.5195 -3.5192 -3.3980 -3.3976 -3.0936 -3.0930 -3.0122 -3.0110 -2.7901 -2.7884 -2.3897 -2.3867 -2.3262 -2.3251 -1.2248 -1.2241 -1.1698 -1.1678 -1.0960 -1.0958 -1.0461 -1.0451 -0.8624 -0.8618 -0.4999 -0.4997 -0.3256 -0.3245 0.1440 0.1464 0.4428 0.4446 2.3041 2.3049 k = 0.1683-1.0725-0.4317 ( 53170 PWs) bands (ev): -19.9443 -19.9392 -19.8900 -19.8848 -19.5557 -19.5510 -19.5451 -19.5401 -13.6765 -13.6747 -13.5658 -13.5639 -12.6448 -12.6435 -12.5799 -12.5786 -11.4278 -11.4269 -11.3887 -11.3877 -8.5959 -8.5943 -8.4850 -8.4831 -7.6000 -7.5981 -6.6821 -6.6808 -6.2907 -6.2903 -6.0525 -6.0511 -5.9964 -5.9954 -5.9182 -5.9175 -5.4728 -5.4719 -5.0890 -5.0877 -5.0080 -5.0072 -4.7513 -4.7512 -4.4564 -4.4560 -4.2645 -4.2630 -4.2143 -4.2123 -4.0718 -4.0715 -3.9316 -3.9313 -3.6499 -3.6467 -3.4941 -3.4935 -3.4114 -3.4108 -3.0881 -3.0873 -3.0294 -3.0283 -2.7792 -2.7776 -2.3897 -2.3868 -2.3270 -2.3258 -1.2357 -1.2344 -1.1594 -1.1576 -1.0964 -1.0962 -1.0453 -1.0443 -0.8622 -0.8615 -0.4994 -0.4992 -0.3271 -0.3259 0.1455 0.1480 0.4401 0.4419 2.3051 2.3060 k = 0.1638-1.0726-0.1413 ( 53228 PWs) bands (ev): -19.9443 -19.9392 -19.8900 -19.8848 -19.5557 -19.5510 -19.5451 -19.5401 -13.6762 -13.6744 -13.5661 -13.5642 -12.6455 -12.6441 -12.5792 -12.5779 -11.4284 -11.4275 -11.3881 -11.3870 -8.5975 -8.5959 -8.4836 -8.4817 -7.5974 -7.5954 -6.6883 -6.6870 -6.2912 -6.2909 -6.0514 -6.0499 -5.9993 -5.9986 -5.9119 -5.9112 -5.4862 -5.4853 -5.0672 -5.0656 -4.9924 -4.9910 -4.7569 -4.7563 -4.4724 -4.4723 -4.2659 -4.2656 -4.2183 -4.2166 -4.0877 -4.0874 -3.9248 -3.9245 -3.6443 -3.6412 -3.4721 -3.4719 -3.4282 -3.4278 -3.0901 -3.0891 -3.0198 -3.0182 -2.7871 -2.7854 -2.3885 -2.3855 -2.3267 -2.3255 -1.2283 -1.2272 -1.1643 -1.1625 -1.0991 -1.0989 -1.0455 -1.0445 -0.8624 -0.8618 -0.4999 -0.4997 -0.3249 -0.3237 0.1429 0.1452 0.4433 0.4450 2.3048 2.3056 k =-0.4869 0.3575 0.1337 ( 53219 PWs) bands (ev): -19.9987 -19.9935 -19.8516 -19.8464 -19.6010 -19.5960 -19.5108 -19.5059 -13.6419 -13.6156 -13.5543 -13.5346 -12.6405 -12.6194 -12.5646 -12.5333 -11.4588 -11.4448 -11.4164 -11.4055 -8.6740 -8.6074 -8.5049 -8.4864 -7.7001 -7.6862 -6.7787 -6.7402 -6.3578 -6.3563 -6.0731 -6.0656 -5.9558 -5.9182 -5.8537 -5.8487 -5.3644 -5.2761 -4.9291 -4.8986 -4.8499 -4.7988 -4.5805 -4.5420 -4.4136 -4.3653 -4.2222 -4.1875 -4.1593 -4.1499 -4.0537 -4.0211 -3.9594 -3.8599 -3.5701 -3.5463 -3.4938 -3.4694 -3.4215 -3.4115 -3.2351 -3.1921 -3.0858 -3.0703 -2.8927 -2.8866 -2.6431 -2.6371 -2.3663 -2.3655 -1.1936 -1.1923 -1.1697 -1.1652 -1.1306 -1.1279 -1.0636 -1.0574 -0.8910 -0.8867 -0.7077 -0.7033 -0.4091 -0.3484 -0.0954 -0.0863 0.3940 0.4073 2.2914 2.3029 k =-0.4778 0.3576-0.4471 ( 53244 PWs) bands (ev): -19.9987 -19.9935 -19.8517 -19.8463 -19.6012 -19.5958 -19.5108 -19.5059 -13.6519 -13.5848 -13.5817 -13.5278 -12.6502 -12.6059 -12.5821 -12.5177 -11.4789 -11.4656 -11.3926 -11.3893 -8.7086 -8.5858 -8.4924 -8.4838 -7.7057 -7.6801 -6.8004 -6.7234 -6.3581 -6.3571 -6.0736 -6.0635 -5.9729 -5.9004 -5.8534 -5.8474 -5.3984 -5.2103 -4.9766 -4.9278 -4.8021 -4.7942 -4.6062 -4.5536 -4.4100 -4.3240 -4.1984 -4.1903 -4.1821 -4.1690 -4.0340 -4.0206 -4.0083 -3.8062 -3.5754 -3.5517 -3.5063 -3.4917 -3.4075 -3.4027 -3.2517 -3.1687 -3.0907 -3.0684 -2.8956 -2.8841 -2.6460 -2.6336 -2.3663 -2.3646 -1.1984 -1.1941 -1.1681 -1.1633 -1.1347 -1.1292 -1.0651 -1.0519 -0.8924 -0.8839 -0.7084 -0.7017 -0.4394 -0.3182 -0.1002 -0.0821 0.3882 0.4123 2.2865 2.3084 k =-0.4870-1.0726 0.1339 ( 53184 PWs) bands (ev): -19.9443 -19.9392 -19.8900 -19.8847 -19.5557 -19.5510 -19.5451 -19.5402 -13.6783 -13.6765 -13.5639 -13.5621 -12.6357 -12.6344 -12.5895 -12.5882 -11.4148 -11.4145 -11.4007 -11.4004 -8.5713 -8.5697 -8.5112 -8.5093 -7.6011 -7.5992 -6.6836 -6.6823 -6.2901 -6.2897 -6.0458 -6.0445 -6.0099 -6.0088 -5.8966 -5.8957 -5.4807 -5.4798 -5.0851 -5.0842 -4.9787 -4.9773 -4.7953 -4.7945 -4.4078 -4.4073 -4.3143 -4.3138 -4.2248 -4.2229 -4.0590 -4.0588 -3.9356 -3.9353 -3.6527 -3.6496 -3.5070 -3.5064 -3.4167 -3.4159 -3.0615 -3.0610 -2.9921 -2.9906 -2.8093 -2.8075 -2.3907 -2.3878 -2.3255 -2.3244 -1.2226 -1.2217 -1.1782 -1.1766 -1.0996 -1.0993 -1.0460 -1.0449 -0.8627 -0.8621 -0.4992 -0.4989 -0.3177 -0.3165 0.1444 0.1469 0.4433 0.4450 2.3040 2.3049 k =-0.4779-1.0726-0.4470 ( 53192 PWs) bands (ev): -19.9443 -19.9393 -19.8900 -19.8847 -19.5557 -19.5510 -19.5451 -19.5401 -13.6787 -13.6769 -13.5634 -13.5615 -12.6387 -12.6375 -12.5863 -12.5852 -11.4211 -11.4211 -11.3944 -11.3943 -8.5709 -8.5694 -8.5110 -8.5092 -7.6040 -7.6020 -6.6764 -6.6752 -6.2900 -6.2896 -6.0482 -6.0472 -6.0163 -6.0150 -5.8884 -5.8876 -5.4853 -5.4845 -5.0856 -5.0849 -5.0049 -5.0044 -4.7535 -4.7534 -4.4430 -4.4426 -4.2915 -4.2907 -4.2188 -4.2161 -4.0957 -4.0955 -3.8920 -3.8916 -3.6406 -3.6378 -3.5515 -3.5509 -3.3962 -3.3957 -3.0732 -3.0730 -2.9847 -2.9836 -2.8053 -2.8035 -2.3946 -2.3918 -2.3233 -2.3224 -1.2216 -1.2212 -1.1821 -1.1804 -1.0949 -1.0946 -1.0473 -1.0463 -0.8630 -0.8623 -0.4995 -0.4993 -0.3171 -0.3159 0.1448 0.1472 0.4413 0.4430 2.3037 2.3046 k =-0.1593 0.3575-0.1491 ( 53262 PWs) bands (ev): -19.9989 -19.9933 -19.8515 -19.8464 -19.6010 -19.5960 -19.5109 -19.5059 -13.6375 -13.6205 -13.5591 -13.5289 -12.6569 -12.5891 -12.5707 -12.5411 -11.5197 -11.4236 -11.3941 -11.3850 -8.6813 -8.6071 -8.5073 -8.4824 -7.7147 -7.6751 -6.7769 -6.7386 -6.3618 -6.3511 -6.0747 -6.0611 -5.9678 -5.9314 -5.8450 -5.8255 -5.3586 -5.2918 -4.9423 -4.8970 -4.8380 -4.8051 -4.5631 -4.5035 -4.4411 -4.3713 -4.2207 -4.2006 -4.1833 -4.1512 -4.0432 -4.0118 -3.9284 -3.8438 -3.5942 -3.5683 -3.5263 -3.5023 -3.4568 -3.3395 -3.2288 -3.1705 -3.0850 -3.0552 -2.9106 -2.8757 -2.6513 -2.6325 -2.3694 -2.3654 -1.2055 -1.1919 -1.1708 -1.1590 -1.1374 -1.1273 -1.0623 -1.0569 -0.8907 -0.8889 -0.7124 -0.6976 -0.4229 -0.3197 -0.0921 -0.0897 0.3961 0.4042 2.2946 2.3001 k =-0.1683 0.3575 0.4318 ( 53271 PWs) bands (ev): -19.9987 -19.9935 -19.8516 -19.8463 -19.6009 -19.5960 -19.5109 -19.5060 -13.6419 -13.6162 -13.5537 -13.5343 -12.6327 -12.6133 -12.5752 -12.5386 -11.4907 -11.4359 -11.4097 -11.3851 -8.6530 -8.6047 -8.5332 -8.4900 -7.7002 -7.6857 -6.7777 -6.7397 -6.3576 -6.3567 -6.0693 -6.0638 -5.9616 -5.9267 -5.8509 -5.8340 -5.3659 -5.2811 -4.9106 -4.9064 -4.8433 -4.8260 -4.5545 -4.5231 -4.3977 -4.3570 -4.2434 -4.2383 -4.1681 -4.1458 -4.0368 -3.9913 -3.9311 -3.8984 -3.5908 -3.5578 -3.5379 -3.4946 -3.4078 -3.3672 -3.2385 -3.1755 -3.0786 -3.0499 -2.8980 -2.8903 -2.6446 -2.6355 -2.3682 -2.3668 -1.2008 -1.1967 -1.1676 -1.1640 -1.1352 -1.1313 -1.0634 -1.0567 -0.8912 -0.8868 -0.7092 -0.7032 -0.4008 -0.3381 -0.0960 -0.0858 0.3934 0.4054 2.2913 2.3022 k =-0.1638 0.3575 0.1414 ( 53240 PWs) bands (ev): -19.9989 -19.9934 -19.8516 -19.8463 -19.6009 -19.5961 -19.5109 -19.5059 -13.6464 -13.5917 -13.5857 -13.5223 -12.6482 -12.5906 -12.5672 -12.5537 -11.4933 -11.4323 -11.4078 -11.3878 -8.6560 -8.6034 -8.5143 -8.5072 -7.7186 -7.6677 -6.7958 -6.7192 -6.3615 -6.3511 -6.0804 -6.0596 -5.9478 -5.9319 -5.8616 -5.8271 -5.3924 -5.2298 -4.9719 -4.9446 -4.8150 -4.7357 -4.6134 -4.5253 -4.4345 -4.3353 -4.2417 -4.2066 -4.1648 -4.1450 -4.0558 -3.9820 -3.9485 -3.8636 -3.5682 -3.5666 -3.5488 -3.5102 -3.4251 -3.3525 -3.2200 -3.1885 -3.0837 -3.0515 -2.9067 -2.8794 -2.6473 -2.6346 -2.3698 -2.3661 -1.2037 -1.1898 -1.1697 -1.1627 -1.1380 -1.1255 -1.0624 -1.0589 -0.8921 -0.8875 -0.7129 -0.6997 -0.3903 -0.3490 -0.0971 -0.0856 0.3901 0.4104 2.2932 2.3004 k = 0.4869 0.3576-0.1338 ( 53219 PWs) bands (ev): -19.9987 -19.9935 -19.8516 -19.8464 -19.6010 -19.5960 -19.5108 -19.5059 -13.6418 -13.6159 -13.5541 -13.5347 -12.6408 -12.6188 -12.5648 -12.5332 -11.4589 -11.4447 -11.4164 -11.4054 -8.6743 -8.6067 -8.5066 -8.4850 -7.6996 -7.6868 -6.7790 -6.7398 -6.3573 -6.3568 -6.0740 -6.0646 -5.9560 -5.9178 -5.8545 -5.8482 -5.3645 -5.2760 -4.9289 -4.8987 -4.8499 -4.7989 -4.5795 -4.5428 -4.4132 -4.3657 -4.2228 -4.1878 -4.1601 -4.1491 -4.0530 -4.0209 -3.9591 -3.8601 -3.5683 -3.5486 -3.4939 -3.4685 -3.4222 -3.4112 -3.2353 -3.1919 -3.0849 -3.0713 -2.8931 -2.8862 -2.6436 -2.6366 -2.3669 -2.3649 -1.1942 -1.1917 -1.1689 -1.1659 -1.1306 -1.1280 -1.0640 -1.0570 -0.8910 -0.8866 -0.7074 -0.7037 -0.4090 -0.3485 -0.0959 -0.0858 0.3947 0.4066 2.2915 2.3027 highest occupied, lowest unoccupied level (ev): 0.6751 2.2865 ! total energy = -693.89251866 Ry Harris-Foulkes estimate = -693.89251866 Ry estimated scf accuracy < 0.00000001 Ry The total energy is the sum of the following terms: one-electron contribution = -747.41594687 Ry hartree contribution = 445.17316344 Ry xc contribution = -174.38500835 Ry ewald contribution = -217.26472687 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 10 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00224671 -0.00049232 0.00127690 atom 3 type 3 force = 0.00173725 -0.00071199 -0.00143961 atom 4 type 2 force = 0.00092612 -0.00065898 -0.00063651 atom 5 type 4 force = -0.00088317 -0.00048272 -0.00172458 atom 6 type 2 force = -0.00033386 0.00026650 -0.00064316 atom 7 type 4 force = -0.00075377 -0.00165371 0.00315538 atom 8 type 4 force = -0.00033191 -0.00027963 0.00034508 atom 9 type 4 force = -0.00098232 0.00070414 0.00092927 atom 10 type 2 force = -0.00231950 -0.00081894 0.00201033 atom 11 type 2 force = -0.00022096 0.00037956 -0.00046671 atom 12 type 4 force = 0.00073792 -0.00048273 0.00020898 atom 13 type 4 force = 0.00306252 -0.00189376 0.00113278 atom 14 type 4 force = 0.00177383 0.00041843 -0.00080979 atom 15 type 2 force = 0.00124512 -0.00056672 0.00007721 atom 16 type 3 force = 0.00224671 0.00049232 -0.00127690 atom 17 type 3 force = -0.00173725 0.00071199 0.00143961 atom 18 type 2 force = -0.00092612 0.00065898 0.00063651 atom 19 type 4 force = 0.00088317 0.00048272 0.00172458 atom 20 type 2 force = 0.00033386 -0.00026650 0.00064316 atom 21 type 4 force = 0.00075377 0.00165371 -0.00315538 atom 22 type 4 force = 0.00033191 0.00027963 -0.00034508 atom 23 type 4 force = 0.00098232 -0.00070414 -0.00092927 atom 24 type 2 force = 0.00231950 0.00081894 -0.00201033 atom 25 type 2 force = 0.00022096 -0.00037956 0.00046671 atom 26 type 4 force = -0.00073792 0.00048273 -0.00020898 atom 27 type 4 force = -0.00306252 0.00189376 -0.00113278 atom 28 type 4 force = -0.00177383 -0.00041843 0.00080979 atom 29 type 2 force = -0.00124512 0.00056672 -0.00007721 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = 0.00204363 -0.00111242 -0.00175787 atom 32 type 3 force = -0.00209929 -0.00110698 0.00117928 atom 33 type 2 force = -0.00157775 -0.00109235 0.00064766 atom 34 type 4 force = 0.00099473 -0.00023134 0.00185583 atom 35 type 2 force = 0.00010455 0.00009877 0.00072050 atom 36 type 4 force = 0.00080212 -0.00156304 -0.00324103 atom 37 type 4 force = 0.00031192 -0.00030660 -0.00032402 atom 38 type 4 force = 0.00106024 0.00071318 -0.00093519 atom 39 type 2 force = 0.00271429 -0.00012009 -0.00149415 atom 40 type 2 force = 0.00007934 0.00038635 0.00028285 atom 41 type 4 force = -0.00075375 -0.00055212 -0.00014727 atom 42 type 4 force = -0.00295958 -0.00194861 -0.00113296 atom 43 type 4 force = -0.00174347 0.00041501 0.00087552 atom 44 type 2 force = -0.00035871 0.00015040 0.00006242 atom 45 type 3 force = -0.00204363 0.00111242 0.00175787 atom 46 type 3 force = 0.00209929 0.00110698 -0.00117928 atom 47 type 2 force = 0.00157775 0.00109235 -0.00064766 atom 48 type 4 force = -0.00099473 0.00023134 -0.00185583 atom 49 type 2 force = -0.00010455 -0.00009877 -0.00072050 atom 50 type 4 force = -0.00080212 0.00156304 0.00324103 atom 51 type 4 force = -0.00031192 0.00030660 0.00032402 atom 52 type 4 force = -0.00106024 -0.00071318 0.00093519 atom 53 type 2 force = -0.00271429 0.00012009 0.00149415 atom 54 type 2 force = -0.00007934 -0.00038635 -0.00028285 atom 55 type 4 force = 0.00075375 0.00055212 0.00014727 atom 56 type 4 force = 0.00295958 0.00194861 0.00113296 atom 57 type 4 force = 0.00174347 -0.00041501 -0.00087552 atom 58 type 2 force = 0.00035871 -0.00015040 -0.00006242 Total force = 0.016485 Total SCF correction = 0.000264 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.35 -0.00000837 0.00000011 0.00000349 -1.23 0.02 0.51 0.00000011 0.00000296 0.00000102 0.02 0.44 0.15 0.00000349 0.00000102 -0.00000165 0.51 0.15 -0.24 number of scf cycles = 16 number of bfgs steps = 15 enthalpy old = -693.8919766604 Ry enthalpy new = -693.8925186562 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0366627999 bohr new conv_thr = 0.0000000324 Ry new unit-cell volume = 4098.44417 a.u.^3 ( 607.32676 Ang^3 ) density = 1.43140 g/cm^3 CELL_PARAMETERS (angstrom) 10.653131438 -0.000746589 0.179835412 -0.000331487 4.803781666 0.000635274 -0.264751292 0.001578813 11.863102873 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.665606180 0.979671888 11.949646383 O 0.465628434 0.941692842 10.275697882 C 9.268049782 2.434891427 10.136925631 H 8.914216445 3.271582542 9.540285964 C 0.698989828 2.575399503 8.556813776 H 1.386501430 1.866211589 8.081924070 H 1.298491276 3.387796027 8.997176415 H 0.046060338 3.019972116 7.796635527 C 8.406345993 1.957534698 11.141409873 C 7.072808210 2.644044941 11.346859147 H 7.464278833 3.419347307 0.254051431 H 6.317234032 1.931506012 11.699149329 H 6.722289391 3.132330708 10.429734000 C -0.107436303 1.923953957 9.658324984 O 1.722442479 3.824942002 0.093927176 O 9.922420225 3.862921048 1.767875688 C 1.119998877 2.369722463 1.906647938 H 1.473832214 1.533031349 2.503287595 C 9.689058831 2.229214388 3.486759783 H 9.001547229 2.938402301 3.961649499 H 9.089557383 1.416817863 3.046397144 H 10.341988331 1.784641774 4.246938043 C 1.981702665 2.847079192 0.902163686 C 3.315240448 2.160568950 0.696714412 H 2.923769826 1.385266584 11.789522139 H 4.070814627 2.873107878 0.344424240 H 3.665759268 1.672283182 1.613839559 C 10.495484962 2.880659934 2.385248585 Cu 5.194024335 2.402306945 6.021786780 O 6.918733192 3.377167467 6.120042005 O 4.461466787 3.346643327 7.604880002 C 6.313718201 0.034026626 7.926314579 H 6.667381232 0.870712080 8.522261675 C 4.230025321 0.173215999 9.326911244 H 3.542690501 4.267324928 9.802326656 H 3.629817600 0.986074036 8.888010783 H 4.883632302 0.617062355 10.086765788 C 7.176701303 4.357743347 6.924176448 C 8.509792969 0.241174667 6.716802381 H 8.381608594 1.017728284 5.946345423 H 9.265029045 4.332565973 6.364509210 H 8.861041333 0.730247315 7.633152430 C 5.035266435 4.326442799 8.224135868 O 3.469315477 1.427446423 5.923531554 O 5.926581872 1.457970563 4.438693567 C 4.074330458 4.770587264 4.117258980 H 3.720667427 3.933901810 3.521311884 C 6.158023349 4.631397892 2.716662326 H 6.845358158 0.537288962 2.241246903 H 6.758231059 3.818539855 3.155562775 H 5.504416357 4.187551535 1.956807782 C 3.211347356 0.446870543 5.119397121 C 1.878255690 4.563439224 5.326771178 H 2.006440065 3.786885606 6.097228136 H 1.123019614 0.472047917 5.679064360 H 1.527007325 4.074366575 4.410421140 C 5.352782234 0.478171091 3.819437701 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.52511, renormalised to 178.00000 total cpu time spent up to now is 6250.0 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.1 total cpu time spent up to now is 6302.7 secs total energy = -693.86983192 Ry Harris-Foulkes estimate = -691.93037083 Ry estimated scf accuracy < 0.02239116 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.36 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 4.6 total cpu time spent up to now is 6346.0 secs total energy = -693.88229493 Ry Harris-Foulkes estimate = -693.92262926 Ry estimated scf accuracy < 0.12787831 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.31 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 4.0 total cpu time spent up to now is 6375.9 secs total energy = -693.89362207 Ry Harris-Foulkes estimate = -693.89517207 Ry estimated scf accuracy < 0.00811702 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.56E-06, avg # of iterations = 2.0 total cpu time spent up to now is 6394.3 secs total energy = -693.89206334 Ry Harris-Foulkes estimate = -693.89391979 Ry estimated scf accuracy < 0.00445769 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.50E-06, avg # of iterations = 3.3 total cpu time spent up to now is 6419.5 secs total energy = -693.89299671 Ry Harris-Foulkes estimate = -693.89300276 Ry estimated scf accuracy < 0.00002620 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 5.0 total cpu time spent up to now is 6466.9 secs total energy = -693.89303078 Ry Harris-Foulkes estimate = -693.89304153 Ry estimated scf accuracy < 0.00005653 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.0 total cpu time spent up to now is 6487.8 secs total energy = -693.89302453 Ry Harris-Foulkes estimate = -693.89303256 Ry estimated scf accuracy < 0.00002089 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.17E-08, avg # of iterations = 3.1 total cpu time spent up to now is 6512.0 secs total energy = -693.89302803 Ry Harris-Foulkes estimate = -693.89302808 Ry estimated scf accuracy < 0.00000019 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 5.1 total cpu time spent up to now is 6551.0 secs total energy = -693.89302811 Ry Harris-Foulkes estimate = -693.89302817 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 10 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.62E-11, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 8.5479 magn: 0.6243 constr: 0.0000 atom: 2 charge: 3.4482 magn: 0.0632 constr: 0.0000 atom: 3 charge: 3.4469 magn: 0.0638 constr: 0.0000 atom: 4 charge: 0.6337 magn: 0.0014 constr: 0.0000 atom: 5 charge: 0.4109 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6343 magn: 0.0021 constr: 0.0000 atom: 7 charge: 0.4329 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.4056 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4180 magn: 0.0003 constr: 0.0000 atom: 10 charge: 0.6077 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6332 magn: 0.0021 constr: 0.0000 atom: 12 charge: 0.4085 magn: -0.0001 constr: 0.0000 atom: 13 charge: 0.4329 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.4157 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6048 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.4482 magn: 0.0632 constr: 0.0000 atom: 17 charge: 3.4469 magn: 0.0638 constr: 0.0000 atom: 18 charge: 0.6337 magn: 0.0014 constr: 0.0000 atom: 19 charge: 0.4109 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6343 magn: 0.0021 constr: 0.0000 atom: 21 charge: 0.4329 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.4056 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4180 magn: 0.0003 constr: 0.0000 atom: 24 charge: 0.6077 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6332 magn: 0.0021 constr: 0.0000 atom: 26 charge: 0.4085 magn: -0.0001 constr: 0.0000 atom: 27 charge: 0.4329 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.4157 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6048 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5476 magn: 0.6244 constr: 0.0000 atom: 31 charge: 3.4486 magn: 0.0631 constr: 0.0000 atom: 32 charge: 3.4478 magn: 0.0638 constr: 0.0000 atom: 33 charge: 0.6334 magn: 0.0014 constr: 0.0000 atom: 34 charge: 0.4113 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6356 magn: 0.0021 constr: 0.0000 atom: 36 charge: 0.4331 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.4057 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4174 magn: 0.0003 constr: 0.0000 atom: 39 charge: 0.6066 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6329 magn: 0.0021 constr: 0.0000 atom: 41 charge: 0.4084 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4323 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.4150 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6066 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.4486 magn: 0.0631 constr: 0.0000 atom: 46 charge: 3.4478 magn: 0.0638 constr: 0.0000 atom: 47 charge: 0.6334 magn: 0.0014 constr: 0.0000 atom: 48 charge: 0.4113 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6356 magn: 0.0021 constr: 0.0000 atom: 50 charge: 0.4331 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.4057 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4174 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.6066 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6329 magn: 0.0021 constr: 0.0000 atom: 55 charge: 0.4084 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4323 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.4150 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6066 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 6577.0 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1589 0.3578 0.1484 ( 53262 PWs) bands (ev): -20.1315 -20.1223 -19.9836 -19.9745 -19.7387 -19.7298 -19.6549 -19.6460 -13.6864 -13.6673 -13.6074 -13.5775 -12.7041 -12.6383 -12.6209 -12.5920 -11.5497 -11.4559 -11.4274 -11.4182 -8.7208 -8.6509 -8.5617 -8.5346 -7.8387 -7.8013 -6.8649 -6.8273 -6.5066 -6.4943 -6.4591 -6.4500 -6.0223 -5.9890 -5.8954 -5.8717 -5.3887 -5.3228 -4.9793 -4.9366 -4.8733 -4.8395 -4.6045 -4.5406 -4.5074 -4.4206 -4.3110 -4.2875 -4.2504 -4.2130 -4.0864 -4.0605 -3.9735 -3.8876 -3.7476 -3.6348 -3.6303 -3.5869 -3.5567 -3.4109 -3.3110 -3.2650 -3.1494 -3.1247 -3.0530 -3.0349 -2.7246 -2.7108 -2.6539 -2.6492 -2.4989 -2.4613 -1.6258 -1.6224 -1.5363 -1.5321 -1.4142 -1.4089 -1.3576 -1.3458 -0.9990 -0.9783 -0.6549 -0.5469 -0.2319 -0.2281 0.2414 0.2525 0.6301 0.6398 k = 0.1687 0.3579-0.4310 ( 53271 PWs) bands (ev): -20.1314 -20.1224 -19.9836 -19.9744 -19.7387 -19.7298 -19.6549 -19.6460 -13.6900 -13.6640 -13.6023 -13.5826 -12.6796 -12.6632 -12.6249 -12.5894 -11.5215 -11.4677 -11.4428 -11.4182 -8.6914 -8.6455 -8.5908 -8.5432 -7.8237 -7.8125 -6.8658 -6.8282 -6.5038 -6.4980 -6.4571 -6.4509 -6.0192 -5.9829 -5.8996 -5.8795 -5.3957 -5.3130 -4.9463 -4.9449 -4.8781 -4.8612 -4.5976 -4.5580 -4.4534 -4.4096 -4.3361 -4.3277 -4.2417 -4.2155 -4.0767 -4.0345 -3.9671 -3.9404 -3.7424 -3.6670 -3.6212 -3.5996 -3.4718 -3.4525 -3.3125 -3.2488 -3.1493 -3.1345 -3.0469 -3.0418 -2.7229 -2.7075 -2.6582 -2.6531 -2.4892 -2.4641 -1.6264 -1.6238 -1.5360 -1.5329 -1.4189 -1.4084 -1.3558 -1.3463 -0.9923 -0.9861 -0.6308 -0.5665 -0.2340 -0.2234 0.2384 0.2533 0.6270 0.6403 k = 0.1638 0.3579-0.1413 ( 53240 PWs) bands (ev): -20.1315 -20.1223 -19.9837 -19.9744 -19.7386 -19.7298 -19.6549 -19.6460 -13.6946 -13.6389 -13.6345 -13.5709 -12.6958 -12.6401 -12.6158 -12.6053 -11.5240 -11.4650 -11.4400 -11.4213 -8.6953 -8.6447 -8.5689 -8.5618 -7.8425 -7.7941 -6.8832 -6.8083 -6.5070 -6.4939 -6.4605 -6.4487 -6.0100 -5.9913 -5.9080 -5.8716 -5.4215 -5.2622 -5.0071 -4.9866 -4.8500 -4.7696 -4.6503 -4.5640 -4.4983 -4.3846 -4.3225 -4.3127 -4.2282 -4.2124 -4.0961 -4.0288 -3.9918 -3.9008 -3.7411 -3.6623 -3.6210 -3.5966 -3.5277 -3.4091 -3.3035 -3.2756 -3.1486 -3.1251 -3.0559 -3.0323 -2.7222 -2.7130 -2.6536 -2.6527 -2.4924 -2.4656 -1.6271 -1.6213 -1.5376 -1.5306 -1.4111 -1.4088 -1.3583 -1.3482 -0.9982 -0.9821 -0.6206 -0.5766 -0.2375 -0.2235 0.2369 0.2592 0.6286 0.6385 k = 0.1588-1.0735 0.1486 ( 53194 PWs) bands (ev): -20.0798 -20.0708 -20.0199 -20.0107 -19.6953 -19.6877 -19.6864 -19.6785 -13.7235 -13.7209 -13.6138 -13.6112 -12.6941 -12.6927 -12.6285 -12.6272 -11.4631 -11.4618 -11.4181 -11.4166 -8.6363 -8.6339 -8.5375 -8.5348 -7.7300 -7.7263 -6.7822 -6.7796 -6.4893 -6.4858 -6.3975 -6.3961 -6.0658 -6.0645 -5.9433 -5.9423 -5.5111 -5.5093 -5.1221 -5.1217 -5.0279 -5.0272 -4.8078 -4.8067 -4.5178 -4.5170 -4.3633 -4.3610 -4.2920 -4.2888 -4.1529 -4.1527 -3.9162 -3.9161 -3.7003 -3.6956 -3.6544 -3.6543 -3.4947 -3.4941 -3.1460 -3.1459 -3.0962 -3.0952 -2.9178 -2.9155 -2.6248 -2.6231 -2.5323 -2.5291 -2.4125 -2.4086 -1.6786 -1.6777 -1.5096 -1.5090 -1.3905 -1.3886 -1.2953 -1.2945 -0.8958 -0.8953 -0.5517 -0.5502 0.0856 0.0890 0.2609 0.2628 0.6526 0.6530 k = 0.1686-1.0735-0.4308 ( 53170 PWs) bands (ev): -20.0798 -20.0708 -20.0199 -20.0107 -19.6953 -19.6876 -19.6865 -19.6785 -13.7237 -13.7210 -13.6137 -13.6111 -12.6908 -12.6893 -12.6321 -12.6306 -11.4592 -11.4577 -11.4220 -11.4204 -8.6333 -8.6308 -8.5405 -8.5377 -7.7324 -7.7288 -6.7752 -6.7725 -6.4896 -6.4862 -6.3969 -6.3955 -6.0530 -6.0513 -5.9630 -5.9616 -5.5024 -5.5005 -5.1292 -5.1290 -5.0540 -5.0537 -4.7968 -4.7960 -4.5045 -4.5032 -4.3766 -4.3731 -4.2722 -4.2696 -4.1073 -4.1071 -3.9674 -3.9674 -3.7087 -3.7042 -3.6606 -3.6594 -3.4747 -3.4740 -3.1443 -3.1439 -3.1099 -3.1096 -2.9143 -2.9124 -2.6261 -2.6244 -2.4984 -2.4956 -2.4407 -2.4365 -1.6795 -1.6786 -1.5095 -1.5089 -1.3906 -1.3888 -1.2938 -1.2931 -0.8954 -0.8949 -0.5532 -0.5516 0.0874 0.0907 0.2555 0.2575 0.6558 0.6562 k = 0.1637-1.0735-0.1411 ( 53228 PWs) bands (ev): -20.0798 -20.0708 -20.0199 -20.0107 -19.6953 -19.6876 -19.6865 -19.6785 -13.7234 -13.7208 -13.6140 -13.6114 -12.6914 -12.6899 -12.6315 -12.6300 -11.4598 -11.4583 -11.4214 -11.4197 -8.6348 -8.6323 -8.5392 -8.5365 -7.7301 -7.7264 -6.7808 -6.7782 -6.4893 -6.4859 -6.3973 -6.3959 -6.0558 -6.0542 -5.9566 -5.9554 -5.5173 -5.5155 -5.1092 -5.1087 -5.0292 -5.0287 -4.8058 -4.8047 -4.5359 -4.5350 -4.3560 -4.3531 -4.2871 -4.2851 -4.1219 -4.1218 -3.9611 -3.9609 -3.7014 -3.6965 -3.6307 -3.6300 -3.5026 -3.5016 -3.1352 -3.1340 -3.1142 -3.1121 -2.9172 -2.9149 -2.6245 -2.6228 -2.5077 -2.5049 -2.4333 -2.4290 -1.6770 -1.6762 -1.5093 -1.5087 -1.3915 -1.3896 -1.2956 -1.2948 -0.8956 -0.8950 -0.5515 -0.5500 0.0833 0.0866 0.2624 0.2644 0.6534 0.6535 k =-0.4863 0.3578 0.1340 ( 53219 PWs) bands (ev): -20.1314 -20.1224 -19.9836 -19.9745 -19.7387 -19.7298 -19.6549 -19.6459 -13.6897 -13.6636 -13.6029 -13.5829 -12.6875 -12.6680 -12.6150 -12.5846 -11.4910 -11.4761 -11.4491 -11.4380 -8.7138 -8.6475 -8.5607 -8.5411 -7.8252 -7.8112 -6.8662 -6.8293 -6.5022 -6.4994 -6.4579 -6.4531 -6.0123 -5.9754 -5.9002 -5.8958 -5.3941 -5.3085 -4.9667 -4.9373 -4.8875 -4.8359 -4.6298 -4.5775 -4.4688 -4.4234 -4.3073 -4.2801 -4.2268 -4.2181 -4.0926 -4.0617 -4.0016 -3.9017 -3.6712 -3.6444 -3.6200 -3.5992 -3.5054 -3.4842 -3.3124 -3.2670 -3.1525 -3.1374 -3.0440 -3.0347 -2.7194 -2.7185 -2.6531 -2.6512 -2.4819 -2.4571 -1.6256 -1.6233 -1.5363 -1.5333 -1.4108 -1.4093 -1.3521 -1.3513 -0.9920 -0.9863 -0.6401 -0.5762 -0.2353 -0.2248 0.2384 0.2549 0.6318 0.6434 k =-0.4765 0.3579-0.4454 ( 53244 PWs) bands (ev): -20.1314 -20.1224 -19.9837 -19.9744 -19.7388 -19.7297 -19.6549 -19.6459 -13.6994 -13.6326 -13.6308 -13.5760 -12.6966 -12.6561 -12.6314 -12.5695 -11.5108 -11.4961 -11.4256 -11.4226 -8.7480 -8.6271 -8.5472 -8.5386 -7.8305 -7.8056 -6.8872 -6.8130 -6.5025 -6.4992 -6.4592 -6.4513 -6.0314 -5.9580 -5.9002 -5.8924 -5.4270 -5.2439 -5.0137 -4.9661 -4.8384 -4.8334 -4.6508 -4.5962 -4.4623 -4.3719 -4.2979 -4.2873 -4.2421 -4.2371 -4.0801 -4.0573 -4.0449 -3.8523 -3.6740 -3.6445 -3.6214 -3.6035 -3.5246 -3.4755 -3.3286 -3.2412 -3.1603 -3.1410 -3.0414 -3.0334 -2.7175 -2.7125 -2.6588 -2.6527 -2.4927 -2.4445 -1.6276 -1.6228 -1.5377 -1.5320 -1.4169 -1.4135 -1.3487 -1.3471 -0.9927 -0.9816 -0.6740 -0.5457 -0.2394 -0.2187 0.2326 0.2590 0.6267 0.6485 k =-0.4864-1.0736 0.1342 ( 53184 PWs) bands (ev): -20.0798 -20.0708 -20.0199 -20.0107 -19.6953 -19.6876 -19.6865 -19.6785 -13.7254 -13.7228 -13.6119 -13.6092 -12.6819 -12.6804 -12.6414 -12.6400 -11.4465 -11.4461 -11.4333 -11.4327 -8.6092 -8.6067 -8.5661 -8.5634 -7.7336 -7.7300 -6.7759 -6.7733 -6.4870 -6.4835 -6.3964 -6.3950 -6.0667 -6.0649 -5.9416 -5.9401 -5.5100 -5.5082 -5.1260 -5.1253 -5.0163 -5.0154 -4.8396 -4.8383 -4.4597 -4.4585 -4.4139 -4.4109 -4.2932 -4.2916 -4.1032 -4.1027 -3.9711 -3.9710 -3.7117 -3.7072 -3.6586 -3.6573 -3.4794 -3.4785 -3.1172 -3.1159 -3.0854 -3.0841 -2.9371 -2.9345 -2.6255 -2.6238 -2.5101 -2.5075 -2.4446 -2.4403 -1.6765 -1.6756 -1.5087 -1.5080 -1.3925 -1.3906 -1.2967 -1.2959 -0.8949 -0.8944 -0.5428 -0.5412 0.0860 0.0893 0.2627 0.2646 0.6478 0.6482 k =-0.4766-1.0735-0.4452 ( 53192 PWs) bands (ev): -20.0798 -20.0708 -20.0199 -20.0107 -19.6953 -19.6878 -19.6864 -19.6785 -13.7258 -13.7232 -13.6114 -13.6087 -12.6850 -12.6837 -12.6380 -12.6368 -11.4523 -11.4523 -11.4273 -11.4271 -8.6094 -8.6071 -8.5652 -8.5628 -7.7362 -7.7326 -6.7697 -6.7670 -6.4873 -6.4839 -6.3960 -6.3946 -6.0728 -6.0712 -5.9352 -5.9338 -5.5144 -5.5126 -5.1248 -5.1247 -5.0435 -5.0426 -4.8019 -4.8014 -4.4922 -4.4911 -4.4001 -4.3960 -4.2781 -4.2760 -4.1341 -4.1338 -3.9291 -3.9290 -3.7228 -3.7207 -3.6774 -3.6743 -3.4659 -3.4658 -3.1348 -3.1347 -3.0701 -3.0684 -2.9296 -2.9270 -2.6262 -2.6245 -2.5328 -2.5297 -2.4264 -2.4225 -1.6779 -1.6770 -1.5094 -1.5087 -1.3945 -1.3927 -1.2929 -1.2923 -0.8956 -0.8951 -0.5428 -0.5412 0.0853 0.0886 0.2606 0.2625 0.6491 0.6492 k =-0.1588 0.3579-0.1485 ( 53262 PWs) bands (ev): -20.1315 -20.1223 -19.9836 -19.9745 -19.7387 -19.7298 -19.6549 -19.6459 -13.6857 -13.6683 -13.6072 -13.5775 -12.7043 -12.6375 -12.6216 -12.5920 -11.5497 -11.4560 -11.4272 -11.4183 -8.7215 -8.6500 -8.5608 -8.5357 -7.8392 -7.8009 -6.8646 -6.8275 -6.5064 -6.4945 -6.4584 -6.4507 -6.0233 -5.9875 -5.8950 -5.8726 -5.3884 -5.3230 -4.9818 -4.9346 -4.8731 -4.8393 -4.6043 -4.5407 -4.5070 -4.4215 -4.3130 -4.2854 -4.2528 -4.2105 -4.0862 -4.0604 -3.9738 -3.8875 -3.7476 -3.6339 -3.6304 -3.5874 -3.5571 -3.4106 -3.3118 -3.2645 -3.1508 -3.1233 -3.0525 -3.0354 -2.7232 -2.7117 -2.6553 -2.6483 -2.4984 -2.4621 -1.6261 -1.6222 -1.5361 -1.5322 -1.4126 -1.4107 -1.3570 -1.3461 -0.9990 -0.9783 -0.6549 -0.5469 -0.2316 -0.2283 0.2419 0.2519 0.6298 0.6400 k =-0.1686 0.3578 0.4309 ( 53271 PWs) bands (ev): -20.1314 -20.1224 -19.9836 -19.9745 -19.7387 -19.7298 -19.6549 -19.6460 -13.6897 -13.6645 -13.6021 -13.5826 -12.6799 -12.6628 -12.6248 -12.5896 -11.5214 -11.4682 -11.4422 -11.4184 -8.6918 -8.6457 -8.5883 -8.5449 -7.8256 -7.8106 -6.8652 -6.8288 -6.5013 -6.5007 -6.4560 -6.4518 -6.0201 -5.9818 -5.8987 -5.8807 -5.3957 -5.3131 -4.9482 -4.9428 -4.8786 -4.8613 -4.5976 -4.5579 -4.4535 -4.4094 -4.3373 -4.3261 -4.2430 -4.2138 -4.0775 -4.0346 -3.9671 -3.9401 -3.7425 -3.6668 -3.6245 -3.5959 -3.4723 -3.4521 -3.3135 -3.2483 -3.1502 -3.1333 -3.0470 -3.0418 -2.7190 -2.7113 -2.6571 -2.6542 -2.4885 -2.4650 -1.6268 -1.6234 -1.5360 -1.5329 -1.4175 -1.4101 -1.3545 -1.3472 -0.9926 -0.9859 -0.6310 -0.5663 -0.2345 -0.2229 0.2394 0.2524 0.6268 0.6406 k =-0.1637 0.3578 0.1412 ( 53240 PWs) bands (ev): -20.1315 -20.1223 -19.9836 -19.9744 -19.7386 -19.7298 -19.6549 -19.6459 -13.6946 -13.6390 -13.6345 -13.5708 -12.6959 -12.6399 -12.6158 -12.6054 -11.5240 -11.4646 -11.4408 -11.4208 -8.6968 -8.6423 -8.5689 -8.5628 -7.8429 -7.7937 -6.8827 -6.8089 -6.5063 -6.4946 -6.4603 -6.4488 -6.0111 -5.9901 -5.9076 -5.8720 -5.4213 -5.2624 -5.0093 -4.9844 -4.8496 -4.7701 -4.6502 -4.5647 -4.4980 -4.3851 -4.3204 -4.3133 -4.2265 -4.2149 -4.0959 -4.0278 -3.9923 -3.9010 -3.7410 -3.6623 -3.6225 -3.5960 -3.5265 -3.4095 -3.3050 -3.2742 -3.1507 -3.1228 -3.0551 -3.0332 -2.7230 -2.7119 -2.6550 -2.6513 -2.4910 -2.4672 -1.6272 -1.6211 -1.5376 -1.5307 -1.4112 -1.4088 -1.3584 -1.3481 -0.9983 -0.9820 -0.6209 -0.5764 -0.2372 -0.2237 0.2367 0.2594 0.6285 0.6386 k = 0.4864 0.3579-0.1341 ( 53219 PWs) bands (ev): -20.1314 -20.1224 -19.9836 -19.9745 -19.7387 -19.7298 -19.6549 -19.6459 -13.6895 -13.6641 -13.6025 -13.5830 -12.6879 -12.6675 -12.6152 -12.5846 -11.4911 -11.4760 -11.4493 -11.4379 -8.7143 -8.6461 -8.5632 -8.5393 -7.8244 -7.8120 -6.8667 -6.8288 -6.5028 -6.4989 -6.4574 -6.4536 -6.0126 -5.9748 -5.9012 -5.8951 -5.3945 -5.3082 -4.9645 -4.9396 -4.8888 -4.8344 -4.6285 -4.5784 -4.4682 -4.4243 -4.3089 -4.2785 -4.2259 -4.2196 -4.0919 -4.0619 -4.0011 -3.9022 -3.6712 -3.6442 -3.6186 -3.6012 -3.5049 -3.4841 -3.3131 -3.2665 -3.1510 -3.1392 -3.0415 -3.0368 -2.7227 -2.7151 -2.6547 -2.6497 -2.4817 -2.4573 -1.6258 -1.6230 -1.5363 -1.5334 -1.4118 -1.4083 -1.3530 -1.3504 -0.9918 -0.9864 -0.6400 -0.5763 -0.2360 -0.2241 0.2398 0.2534 0.6316 0.6437 ------ SPIN DOWN ---------- k = 0.1589 0.3578 0.1484 ( 53262 PWs) bands (ev): -20.0174 -20.0082 -19.8709 -19.8617 -19.6195 -19.6105 -19.5302 -19.5212 -13.6577 -13.6390 -13.5792 -13.5492 -12.6736 -12.6086 -12.5881 -12.5603 -11.5341 -11.4399 -11.4112 -11.4015 -8.6985 -8.6256 -8.5264 -8.5003 -7.7308 -7.6922 -6.7892 -6.7505 -6.3822 -6.3708 -6.0946 -6.0800 -5.9782 -5.9438 -5.8569 -5.8363 -5.3726 -5.3063 -4.9574 -4.9190 -4.8614 -4.8192 -4.5828 -4.5224 -4.4559 -4.3870 -4.2329 -4.2145 -4.1952 -4.1608 -4.0626 -4.0342 -3.9509 -3.8701 -3.6156 -3.5841 -3.5382 -3.5275 -3.4833 -3.3682 -3.2500 -3.1941 -3.1086 -3.0817 -2.9328 -2.8976 -2.6728 -2.6504 -2.3871 -2.3827 -1.2247 -1.2101 -1.1833 -1.1724 -1.1592 -1.1483 -1.0810 -1.0759 -0.9111 -0.9101 -0.7239 -0.7099 -0.4430 -0.3394 -0.1097 -0.1074 0.3705 0.3797 2.2746 2.2805 k = 0.1687 0.3579-0.4310 ( 53271 PWs) bands (ev): -20.0173 -20.0083 -19.8709 -19.8617 -19.6195 -19.6106 -19.5302 -19.5212 -13.6615 -13.6354 -13.5740 -13.5544 -12.6498 -12.6315 -12.5935 -12.5576 -11.5058 -11.4514 -11.4267 -11.4018 -8.6707 -8.6231 -8.5526 -8.5069 -7.7156 -7.7038 -6.7903 -6.7513 -6.3790 -6.3753 -6.0905 -6.0812 -5.9724 -5.9389 -5.8628 -5.8448 -5.3795 -5.2961 -4.9320 -4.9237 -4.8578 -4.8470 -4.5738 -4.5424 -4.4128 -4.3748 -4.2570 -4.2485 -4.1809 -4.1552 -4.0557 -4.0141 -3.9529 -3.9243 -3.6125 -3.5712 -3.5545 -3.5195 -3.4342 -3.3948 -3.2596 -3.1989 -3.1019 -3.0771 -2.9208 -2.9115 -2.6673 -2.6523 -2.3860 -2.3842 -1.2210 -1.2135 -1.1803 -1.1774 -1.1564 -1.1527 -1.0823 -1.0757 -0.9121 -0.9075 -0.7203 -0.7158 -0.4206 -0.3580 -0.1130 -0.1039 0.3678 0.3808 2.2714 2.2826 k = 0.1638 0.3579-0.1413 ( 53240 PWs) bands (ev): -20.0174 -20.0082 -19.8710 -19.8617 -19.6195 -19.6106 -19.5302 -19.5212 -13.6660 -13.6110 -13.6058 -13.5426 -12.6652 -12.6091 -12.5860 -12.5720 -11.5081 -11.4488 -11.4239 -11.4048 -8.6726 -8.6239 -8.5332 -8.5235 -7.7349 -7.6847 -6.8085 -6.7307 -6.3818 -6.3708 -6.1011 -6.0770 -5.9596 -5.9437 -5.8731 -5.8384 -5.4057 -5.2454 -4.9913 -4.9606 -4.8376 -4.7516 -4.6327 -4.5430 -4.4487 -4.3531 -4.2548 -4.2225 -4.1747 -4.1525 -4.0754 -4.0071 -3.9708 -3.8881 -3.5920 -3.5826 -3.5617 -3.5330 -3.4517 -3.3805 -3.2404 -3.2127 -3.1067 -3.0789 -2.9286 -2.9015 -2.6690 -2.6524 -2.3879 -2.3830 -1.2235 -1.2073 -1.1824 -1.1764 -1.1587 -1.1470 -1.0807 -1.0783 -0.9125 -0.9088 -0.7242 -0.7121 -0.4101 -0.3691 -0.1146 -0.1033 0.3649 0.3855 2.2734 2.2806 k = 0.1588-1.0735 0.1486 ( 53194 PWs) bands (ev): -19.9643 -19.9553 -19.9079 -19.8987 -19.5754 -19.5667 -19.5631 -19.5541 -13.6958 -13.6931 -13.5861 -13.5835 -12.6660 -12.6646 -12.5950 -12.5936 -11.4474 -11.4460 -11.4017 -11.4002 -8.6160 -8.6135 -8.5006 -8.4975 -7.6173 -7.6138 -6.7030 -6.7006 -6.3148 -6.3135 -6.0711 -6.0684 -6.0242 -6.0229 -5.9081 -5.9072 -5.4961 -5.4944 -5.1050 -5.1047 -5.0046 -5.0039 -4.7834 -4.7825 -4.4740 -4.4729 -4.2740 -4.2714 -4.2429 -4.2399 -4.1380 -4.1379 -3.9026 -3.9025 -3.6539 -3.6487 -3.5441 -3.5434 -3.4268 -3.4264 -3.1139 -3.1128 -3.0325 -3.0305 -2.8090 -2.8061 -2.4084 -2.4034 -2.3455 -2.3436 -1.2409 -1.2399 -1.1890 -1.1867 -1.1114 -1.1105 -1.0640 -1.0636 -0.8833 -0.8816 -0.5199 -0.5188 -0.3444 -0.3432 0.1175 0.1208 0.4190 0.4209 2.2846 2.2849 k = 0.1686-1.0735-0.4308 ( 53170 PWs) bands (ev): -19.9643 -19.9553 -19.9079 -19.8987 -19.5754 -19.5667 -19.5632 -19.5541 -13.6959 -13.6933 -13.5861 -13.5834 -12.6628 -12.6613 -12.5985 -12.5970 -11.4433 -11.4418 -11.4057 -11.4040 -8.6132 -8.6107 -8.5033 -8.5002 -7.6199 -7.6165 -6.6957 -6.6932 -6.3141 -6.3127 -6.0719 -6.0693 -6.0093 -6.0078 -5.9298 -5.9286 -5.4899 -5.4880 -5.1125 -5.1123 -5.0240 -5.0236 -4.7728 -4.7721 -4.4725 -4.4712 -4.2806 -4.2766 -4.2219 -4.2199 -4.0913 -4.0911 -3.9564 -3.9563 -3.6603 -3.6553 -3.5200 -3.5194 -3.4397 -3.4390 -3.1078 -3.1064 -3.0500 -3.0481 -2.7983 -2.7957 -2.4084 -2.4035 -2.3461 -2.3442 -1.2520 -1.2504 -1.1783 -1.1762 -1.1119 -1.1108 -1.0632 -1.0629 -0.8830 -0.8812 -0.5193 -0.5183 -0.3459 -0.3445 0.1191 0.1224 0.4164 0.4183 2.2857 2.2860 k = 0.1637-1.0735-0.1411 ( 53228 PWs) bands (ev): -19.9643 -19.9553 -19.9079 -19.8987 -19.5754 -19.5667 -19.5632 -19.5541 -13.6956 -13.6930 -13.5864 -13.5837 -12.6634 -12.6619 -12.5979 -12.5963 -11.4440 -11.4424 -11.4051 -11.4034 -8.6148 -8.6122 -8.5020 -8.4989 -7.6174 -7.6140 -6.7015 -6.6990 -6.3146 -6.3133 -6.0710 -6.0682 -6.0121 -6.0108 -5.9236 -5.9224 -5.5030 -5.5012 -5.0918 -5.0914 -5.0081 -5.0076 -4.7791 -4.7781 -4.4869 -4.4857 -4.2815 -4.2783 -4.2267 -4.2263 -4.1068 -4.1067 -3.9487 -3.9484 -3.6550 -3.6499 -3.4990 -3.4988 -3.4559 -3.4554 -3.1100 -3.1084 -3.0406 -3.0380 -2.8060 -2.8032 -2.4073 -2.4023 -2.3459 -2.3439 -1.2447 -1.2433 -1.1833 -1.1812 -1.1144 -1.1134 -1.0633 -1.0630 -0.8833 -0.8816 -0.5199 -0.5188 -0.3437 -0.3424 0.1164 0.1196 0.4195 0.4214 2.2853 2.2856 k =-0.4863 0.3578 0.1340 ( 53219 PWs) bands (ev): -20.0173 -20.0083 -19.8709 -19.8617 -19.6195 -19.6106 -19.5301 -19.5211 -13.6613 -13.6352 -13.5745 -13.5546 -12.6576 -12.6370 -12.5832 -12.5526 -11.4747 -11.4603 -11.4327 -11.4219 -8.6914 -8.6263 -8.5222 -8.5054 -7.7171 -7.7026 -6.7907 -6.7521 -6.3784 -6.3758 -6.0923 -6.0851 -5.9670 -5.9300 -5.8647 -5.8603 -5.3776 -5.2909 -4.9516 -4.9175 -4.8650 -4.8179 -4.5984 -4.5603 -4.4284 -4.3820 -4.2338 -4.2017 -4.1712 -4.1629 -4.0716 -4.0393 -3.9830 -3.8863 -3.5828 -3.5596 -3.5182 -3.4964 -3.4486 -3.4405 -3.2566 -3.2139 -3.1110 -3.0946 -2.9151 -2.9085 -2.6633 -2.6566 -2.3841 -2.3826 -1.2123 -1.2104 -1.1837 -1.1791 -1.1513 -1.1490 -1.0824 -1.0763 -0.9119 -0.9073 -0.7198 -0.7152 -0.4292 -0.3680 -0.1129 -0.1040 0.3688 0.3825 2.2716 2.2830 k =-0.4765 0.3579-0.4454 ( 53244 PWs) bands (ev): -20.0173 -20.0082 -19.8710 -19.8617 -19.6196 -19.6105 -19.5301 -19.5212 -13.6710 -13.6045 -13.6020 -13.5478 -12.6674 -12.6235 -12.6005 -12.5374 -11.4946 -11.4806 -11.4090 -11.4063 -8.7256 -8.6044 -8.5103 -8.5029 -7.7226 -7.6966 -6.8125 -6.7351 -6.3787 -6.3766 -6.0938 -6.0819 -5.9843 -5.9122 -5.8644 -5.8590 -5.4112 -5.2260 -4.9987 -4.9428 -4.8246 -4.8103 -4.6238 -4.5705 -4.4250 -4.3437 -4.2090 -4.1988 -4.1949 -4.1840 -4.0562 -4.0390 -4.0284 -3.8349 -3.5858 -3.5689 -3.5272 -3.5189 -3.4335 -3.4323 -3.2736 -3.1908 -3.1150 -3.0931 -2.9184 -2.9058 -2.6660 -2.6532 -2.3841 -2.3819 -1.2164 -1.2128 -1.1812 -1.1769 -1.1557 -1.1510 -1.0838 -1.0712 -0.9135 -0.9043 -0.7202 -0.7138 -0.4595 -0.3377 -0.1176 -0.0997 0.3629 0.3875 2.2664 2.2888 k =-0.4864-1.0736 0.1342 ( 53184 PWs) bands (ev): -19.9643 -19.9553 -19.9079 -19.8986 -19.5754 -19.5666 -19.5632 -19.5541 -13.6976 -13.6950 -13.5843 -13.5816 -12.6538 -12.6523 -12.6080 -12.6065 -11.4306 -11.4301 -11.4171 -11.4165 -8.5892 -8.5866 -8.5289 -8.5259 -7.6210 -7.6175 -6.6971 -6.6947 -6.3135 -6.3122 -6.0653 -6.0627 -6.0228 -6.0211 -5.9086 -5.9072 -5.4971 -5.4953 -5.1100 -5.1094 -4.9961 -4.9952 -4.8149 -4.8136 -4.4244 -4.4231 -4.3282 -4.3253 -4.2315 -4.2309 -4.0817 -4.0810 -3.9584 -3.9581 -3.6627 -3.6577 -3.5332 -3.5326 -3.4450 -3.4441 -3.0819 -3.0811 -3.0140 -3.0116 -2.8276 -2.8245 -2.4091 -2.4042 -2.3448 -2.3430 -1.2390 -1.2379 -1.1971 -1.1952 -1.1148 -1.1138 -1.0638 -1.0634 -0.8837 -0.8820 -0.5191 -0.5180 -0.3366 -0.3353 0.1180 0.1213 0.4195 0.4213 2.2846 2.2849 k =-0.4766-1.0735-0.4452 ( 53192 PWs) bands (ev): -19.9643 -19.9553 -19.9079 -19.8986 -19.5754 -19.5667 -19.5631 -19.5541 -13.6980 -13.6954 -13.5837 -13.5811 -12.6566 -12.6553 -12.6049 -12.6036 -11.4365 -11.4365 -11.4109 -11.4107 -8.5888 -8.5862 -8.5288 -8.5259 -7.6236 -7.6202 -6.6903 -6.6878 -6.3134 -6.3120 -6.0671 -6.0648 -6.0299 -6.0279 -5.9004 -5.8990 -5.5016 -5.4998 -5.1094 -5.1093 -5.0235 -5.0226 -4.7733 -4.7729 -4.4580 -4.4568 -4.3086 -4.3042 -4.2252 -4.2231 -4.1168 -4.1163 -3.9155 -3.9152 -3.6532 -3.6485 -3.5750 -3.5742 -3.4250 -3.4246 -3.0931 -3.0928 -3.0065 -3.0047 -2.8238 -2.8208 -2.4129 -2.4082 -2.3425 -2.3410 -1.2378 -1.2370 -1.2010 -1.1990 -1.1104 -1.1095 -1.0651 -1.0648 -0.8839 -0.8821 -0.5195 -0.5184 -0.3360 -0.3347 0.1184 0.1216 0.4175 0.4193 2.2843 2.2846 k =-0.1588 0.3579-0.1485 ( 53262 PWs) bands (ev): -20.0175 -20.0081 -19.8709 -19.8617 -19.6195 -19.6106 -19.5302 -19.5212 -13.6570 -13.6400 -13.5789 -13.5492 -12.6738 -12.6075 -12.5890 -12.5603 -11.5341 -11.4400 -11.4111 -11.4015 -8.6992 -8.6246 -8.5251 -8.5019 -7.7312 -7.6918 -6.7891 -6.7506 -6.3817 -6.3712 -6.0947 -6.0798 -5.9792 -5.9425 -5.8566 -5.8371 -5.3723 -5.3065 -4.9599 -4.9170 -4.8610 -4.8191 -4.5825 -4.5225 -4.4555 -4.3879 -4.2352 -4.2130 -4.1961 -4.1587 -4.0623 -4.0341 -3.9513 -3.8700 -3.6157 -3.5822 -3.5397 -3.5276 -3.4834 -3.3681 -3.2510 -3.1934 -3.1101 -3.0803 -2.9327 -2.8976 -2.6710 -2.6522 -2.3875 -2.3824 -1.2235 -1.2109 -1.1834 -1.1727 -1.1590 -1.1487 -1.0811 -1.0758 -0.9122 -0.9091 -0.7241 -0.7098 -0.4430 -0.3395 -0.1096 -0.1074 0.3708 0.3794 2.2743 2.2807 k =-0.1686 0.3578 0.4309 ( 53271 PWs) bands (ev): -20.0173 -20.0083 -19.8709 -19.8617 -19.6195 -19.6106 -19.5302 -19.5212 -13.6612 -13.6359 -13.5738 -13.5544 -12.6502 -12.6309 -12.5935 -12.5577 -11.5057 -11.4519 -11.4261 -11.4020 -8.6712 -8.6232 -8.5499 -8.5090 -7.7173 -7.7020 -6.7898 -6.7518 -6.3772 -6.3770 -6.0886 -6.0832 -5.9730 -5.9378 -5.8620 -5.8459 -5.3795 -5.2961 -4.9329 -4.9226 -4.8578 -4.8474 -4.5737 -4.5424 -4.4126 -4.3749 -4.2583 -4.2475 -4.1805 -4.1538 -4.0567 -4.0145 -3.9529 -3.9240 -3.6130 -3.5726 -3.5523 -3.5191 -3.4349 -3.3942 -3.2606 -3.1984 -3.1041 -3.0748 -2.9203 -2.9121 -2.6637 -2.6559 -2.3862 -2.3840 -1.2191 -1.2151 -1.1809 -1.1770 -1.1566 -1.1529 -1.0823 -1.0757 -0.9124 -0.9073 -0.7213 -0.7149 -0.4209 -0.3578 -0.1135 -0.1033 0.3682 0.3804 2.2713 2.2827 k =-0.1637 0.3578 0.1412 ( 53240 PWs) bands (ev): -20.0174 -20.0082 -19.8709 -19.8617 -19.6195 -19.6106 -19.5302 -19.5212 -13.6659 -13.6110 -13.6058 -13.5426 -12.6653 -12.6088 -12.5861 -12.5721 -11.5082 -11.4484 -11.4247 -11.4044 -8.6742 -8.6215 -8.5323 -8.5253 -7.7353 -7.6843 -6.8080 -6.7312 -6.3817 -6.3709 -6.0999 -6.0784 -5.9599 -5.9431 -5.8727 -5.8389 -5.4055 -5.2456 -4.9931 -4.9588 -4.8372 -4.7521 -4.6326 -4.5435 -4.4489 -4.3533 -4.2543 -4.2215 -4.1738 -4.1546 -4.0750 -4.0059 -3.9715 -3.8883 -3.5919 -3.5817 -3.5648 -3.5305 -3.4515 -3.3810 -3.2421 -3.2113 -3.1089 -3.0766 -2.9286 -2.9015 -2.6670 -2.6544 -2.3878 -2.3832 -1.2218 -1.2087 -1.1826 -1.1767 -1.1589 -1.1468 -1.0809 -1.0781 -0.9129 -0.9084 -0.7246 -0.7118 -0.4101 -0.3691 -0.1144 -0.1033 0.3647 0.3857 2.2734 2.2807 k = 0.4864 0.3579-0.1341 ( 53219 PWs) bands (ev): -20.0173 -20.0083 -19.8709 -19.8617 -19.6195 -19.6106 -19.5301 -19.5211 -13.6610 -13.6356 -13.5741 -13.5548 -12.6581 -12.6363 -12.5835 -12.5525 -11.4748 -11.4603 -11.4328 -11.4218 -8.6920 -8.6250 -8.5251 -8.5032 -7.7164 -7.7034 -6.7912 -6.7516 -6.3779 -6.3764 -6.0938 -6.0834 -5.9676 -5.9293 -5.8659 -5.8594 -5.3779 -5.2906 -4.9497 -4.9195 -4.8663 -4.8165 -4.5974 -4.5611 -4.4274 -4.3831 -4.2342 -4.2013 -4.1714 -4.1635 -4.0711 -4.0391 -3.9824 -3.8867 -3.5798 -3.5639 -3.5180 -3.4948 -3.4493 -3.4403 -3.2570 -3.2135 -3.1091 -3.0966 -2.9158 -2.9078 -2.6639 -2.6559 -2.3847 -2.3821 -1.2124 -1.2103 -1.1824 -1.1803 -1.1512 -1.1492 -1.0825 -1.0762 -0.9121 -0.9071 -0.7191 -0.7158 -0.4289 -0.3682 -0.1136 -0.1034 0.3697 0.3817 2.2714 2.2831 highest occupied, lowest unoccupied level (ev): 0.6562 2.2664 ! total energy = -693.89302813 Ry Harris-Foulkes estimate = -693.89302815 Ry estimated scf accuracy < 0.00000002 Ry The total energy is the sum of the following terms: one-electron contribution = -750.51975644 Ry hartree contribution = 446.60346135 Ry xc contribution = -174.38063797 Ry ewald contribution = -215.59609506 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 10 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00325181 -0.00001405 0.00164630 atom 3 type 3 force = 0.00219853 -0.00056480 -0.00154574 atom 4 type 2 force = -0.00157836 0.00149800 0.00003098 atom 5 type 4 force = -0.00130754 0.00041461 -0.00243196 atom 6 type 2 force = -0.00122341 -0.00024446 0.00111240 atom 7 type 4 force = -0.00047976 -0.00112881 0.00256856 atom 8 type 4 force = -0.00090004 -0.00113713 -0.00045198 atom 9 type 4 force = -0.00010552 0.00074490 0.00069391 atom 10 type 2 force = -0.00034842 -0.00174780 0.00183294 atom 11 type 2 force = 0.00107002 -0.00017986 -0.00047551 atom 12 type 4 force = 0.00022057 -0.00119039 -0.00069390 atom 13 type 4 force = 0.00259631 -0.00109987 0.00101899 atom 14 type 4 force = 0.00120057 0.00041334 0.00011004 atom 15 type 2 force = 0.00307929 -0.00148217 0.00032273 atom 16 type 3 force = 0.00325181 0.00001405 -0.00164630 atom 17 type 3 force = -0.00219853 0.00056480 0.00154574 atom 18 type 2 force = 0.00157836 -0.00149800 -0.00003098 atom 19 type 4 force = 0.00130754 -0.00041461 0.00243196 atom 20 type 2 force = 0.00122341 0.00024446 -0.00111240 atom 21 type 4 force = 0.00047976 0.00112881 -0.00256856 atom 22 type 4 force = 0.00090004 0.00113713 0.00045198 atom 23 type 4 force = 0.00010552 -0.00074490 -0.00069391 atom 24 type 2 force = 0.00034842 0.00174780 -0.00183294 atom 25 type 2 force = -0.00107002 0.00017986 0.00047551 atom 26 type 4 force = -0.00022057 0.00119039 0.00069390 atom 27 type 4 force = -0.00259631 0.00109987 -0.00101899 atom 28 type 4 force = -0.00120057 -0.00041334 -0.00011004 atom 29 type 2 force = -0.00307929 0.00148217 -0.00032273 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = 0.00311120 -0.00082565 -0.00231775 atom 32 type 3 force = -0.00282406 -0.00155597 0.00088774 atom 33 type 2 force = 0.00197143 0.00074802 -0.00102929 atom 34 type 4 force = 0.00142839 0.00082685 0.00276174 atom 35 type 2 force = 0.00109397 -0.00022625 -0.00144485 atom 36 type 4 force = 0.00042985 -0.00118026 -0.00253337 atom 37 type 4 force = 0.00096409 -0.00127812 0.00052456 atom 38 type 4 force = 0.00020642 0.00075022 -0.00061979 atom 39 type 2 force = -0.00012541 -0.00059078 -0.00039057 atom 40 type 2 force = -0.00079536 -0.00031858 0.00014239 atom 41 type 4 force = -0.00022142 -0.00124154 0.00074047 atom 42 type 4 force = -0.00263652 -0.00097122 -0.00095740 atom 43 type 4 force = -0.00120676 0.00040986 -0.00002290 atom 44 type 2 force = -0.00249724 -0.00020643 0.00062953 atom 45 type 3 force = -0.00311120 0.00082565 0.00231775 atom 46 type 3 force = 0.00282406 0.00155597 -0.00088774 atom 47 type 2 force = -0.00197143 -0.00074802 0.00102929 atom 48 type 4 force = -0.00142839 -0.00082685 -0.00276174 atom 49 type 2 force = -0.00109397 0.00022625 0.00144485 atom 50 type 4 force = -0.00042985 0.00118026 0.00253337 atom 51 type 4 force = -0.00096409 0.00127812 -0.00052456 atom 52 type 4 force = -0.00020642 -0.00075022 0.00061979 atom 53 type 2 force = 0.00012541 0.00059078 0.00039057 atom 54 type 2 force = 0.00079536 0.00031858 -0.00014239 atom 55 type 4 force = 0.00022142 0.00124154 -0.00074047 atom 56 type 4 force = 0.00263652 0.00097122 0.00095740 atom 57 type 4 force = 0.00120676 -0.00040986 0.00002290 atom 58 type 2 force = 0.00249724 0.00020643 -0.00062953 Total force = 0.017796 Total SCF correction = 0.000306 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.48 -0.00000548 0.00000129 0.00000241 -0.81 0.19 0.36 0.00000129 0.00000173 0.00000108 0.19 0.25 0.16 0.00000241 0.00000108 -0.00000603 0.36 0.16 -0.89 number of scf cycles = 17 number of bfgs steps = 16 enthalpy old = -693.8925186562 Ry enthalpy new = -693.8930281311 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0564551672 bohr new conv_thr = 0.0000000325 Ry new unit-cell volume = 4118.76547 a.u.^3 ( 610.33807 Ang^3 ) density = 1.42434 g/cm^3 CELL_PARAMETERS (angstrom) 10.676749663 -0.000643562 0.203313217 -0.000279840 4.798613633 0.000797723 -0.240095415 0.001955074 11.908276669 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.710544084 0.975560972 12.017350638 O 0.489206491 0.934649533 10.314959763 C 9.305946158 2.414848782 10.190637762 H 8.951058425 3.247752317 9.589556203 C 0.716529211 2.571149824 8.596072105 H 1.405707710 1.861837682 8.122063465 H 1.313113284 3.382358972 9.042013574 H 0.060184442 3.016606654 7.839386618 C 8.448817148 1.947087311 11.202297919 C 7.118526445 2.639594341 11.408014455 H 7.490773316 3.413877127 0.269421964 H 6.364558594 1.925616471 11.762863002 H 6.773033375 3.126348946 10.488181262 C -0.087836142 1.912156140 9.693404349 O 1.725830324 3.824364173 0.095036971 O 9.947167918 3.865275612 1.797427856 C 1.130428252 2.385076362 1.921749857 H 1.485315984 1.552172828 2.522831406 C 9.719845198 2.228775321 3.516315504 H 9.030666699 2.938087463 3.990324154 H 9.123261124 1.417566173 3.070374035 H 10.376189977 1.783318491 4.273001001 C 1.987557261 2.852837834 0.910089690 C 3.317847964 2.160330804 0.704373154 H 2.945601093 1.386048018 11.842965655 H 4.071815815 2.874308674 0.349524617 H 3.663341034 1.673576199 1.624206347 C 10.524210551 2.887769005 2.418983270 Cu 5.218187210 2.399962572 6.056193804 O 6.946715001 3.369463802 6.156201723 O 4.486096775 3.337629974 7.644048129 C 6.348551465 0.016554273 7.975090513 H 6.702863873 0.849855250 8.575592895 C 4.261265383 0.171593942 9.366779753 H 3.572271122 4.260147919 9.841528358 H 3.663808399 0.983234252 8.922907192 H 4.918520890 0.616170641 10.123195730 C 7.206648014 4.344440763 6.966963053 C 8.536770275 0.239011436 6.758461575 H 8.402547760 1.014888792 5.988635945 H 9.290258450 4.323996818 6.403727276 H 8.883009651 0.726802817 7.677419947 C 5.064248303 4.312609936 8.268449769 O 3.489659418 1.430461342 5.956185886 O 5.950277634 1.462295171 4.468339490 C 4.087822943 4.783370871 4.137297096 H 3.733510536 3.950069895 3.536794714 C 6.175109037 4.628331203 2.745607866 H 6.864103287 0.539777225 2.270859251 H 6.772566010 3.816690893 3.189480417 H 5.517853519 4.183754503 1.989191889 C 3.229726395 0.455484381 5.145424566 C 1.899604133 4.560913708 5.353926034 H 2.033826649 3.785036353 6.123751663 H 1.146115960 0.475928326 5.708660343 H 1.553364758 4.073122327 4.434967673 C 5.372126117 0.487315208 3.843937850 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.80914, renormalised to 178.00000 total cpu time spent up to now is 6597.4 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.2 total cpu time spent up to now is 6654.9 secs total energy = -693.83628624 Ry Harris-Foulkes estimate = -690.85589855 Ry estimated scf accuracy < 0.05524787 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.37 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.10E-05, avg # of iterations = 4.3 total cpu time spent up to now is 6697.9 secs total energy = -693.86728493 Ry Harris-Foulkes estimate = -693.96689815 Ry estimated scf accuracy < 0.31665100 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.30 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.10E-05, avg # of iterations = 4.0 total cpu time spent up to now is 6727.8 secs total energy = -693.89514631 Ry Harris-Foulkes estimate = -693.89897349 Ry estimated scf accuracy < 0.02027871 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 2.0 total cpu time spent up to now is 6746.1 secs total energy = -693.89117723 Ry Harris-Foulkes estimate = -693.89587070 Ry estimated scf accuracy < 0.01123691 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.31E-06, avg # of iterations = 3.5 total cpu time spent up to now is 6771.6 secs total energy = -693.89352934 Ry Harris-Foulkes estimate = -693.89354597 Ry estimated scf accuracy < 0.00006666 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.74E-08, avg # of iterations = 5.0 total cpu time spent up to now is 6818.1 secs total energy = -693.89361049 Ry Harris-Foulkes estimate = -693.89363838 Ry estimated scf accuracy < 0.00013210 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.74E-08, avg # of iterations = 3.0 total cpu time spent up to now is 6839.1 secs total energy = -693.89360142 Ry Harris-Foulkes estimate = -693.89361573 Ry estimated scf accuracy < 0.00004097 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.30E-08, avg # of iterations = 3.0 total cpu time spent up to now is 6862.8 secs total energy = -693.89360681 Ry Harris-Foulkes estimate = -693.89360732 Ry estimated scf accuracy < 0.00000130 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.32E-10, avg # of iterations = 5.0 total cpu time spent up to now is 6897.9 secs total energy = -693.89360711 Ry Harris-Foulkes estimate = -693.89360734 Ry estimated scf accuracy < 0.00000057 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 10 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.18E-10, avg # of iterations = 4.0 total cpu time spent up to now is 6923.9 secs total energy = -693.89360722 Ry Harris-Foulkes estimate = -693.89360724 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 11 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.28E-11, avg # of iterations = 3.4 Magnetic moment per site: atom: 1 charge: 8.5545 magn: 0.6239 constr: 0.0000 atom: 2 charge: 3.4578 magn: 0.0633 constr: 0.0000 atom: 3 charge: 3.4553 magn: 0.0639 constr: 0.0000 atom: 4 charge: 0.6331 magn: 0.0013 constr: 0.0000 atom: 5 charge: 0.4038 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6369 magn: 0.0021 constr: 0.0000 atom: 7 charge: 0.4330 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.4044 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4152 magn: 0.0003 constr: 0.0000 atom: 10 charge: 0.6099 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6355 magn: 0.0020 constr: 0.0000 atom: 12 charge: 0.4081 magn: -0.0001 constr: 0.0000 atom: 13 charge: 0.4324 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.4119 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6063 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.4578 magn: 0.0633 constr: 0.0000 atom: 17 charge: 3.4553 magn: 0.0639 constr: 0.0000 atom: 18 charge: 0.6331 magn: 0.0013 constr: 0.0000 atom: 19 charge: 0.4038 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6369 magn: 0.0021 constr: 0.0000 atom: 21 charge: 0.4330 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.4044 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4152 magn: 0.0003 constr: 0.0000 atom: 24 charge: 0.6099 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6355 magn: 0.0020 constr: 0.0000 atom: 26 charge: 0.4081 magn: -0.0001 constr: 0.0000 atom: 27 charge: 0.4324 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.4119 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6063 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5542 magn: 0.6240 constr: 0.0000 atom: 31 charge: 3.4580 magn: 0.0633 constr: 0.0000 atom: 32 charge: 3.4565 magn: 0.0639 constr: 0.0000 atom: 33 charge: 0.6329 magn: 0.0013 constr: 0.0000 atom: 34 charge: 0.4043 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6382 magn: 0.0021 constr: 0.0000 atom: 36 charge: 0.4331 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.4047 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4143 magn: 0.0003 constr: 0.0000 atom: 39 charge: 0.6088 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6353 magn: 0.0020 constr: 0.0000 atom: 41 charge: 0.4079 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4319 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.4111 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6081 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.4580 magn: 0.0633 constr: 0.0000 atom: 46 charge: 3.4565 magn: 0.0639 constr: 0.0000 atom: 47 charge: 0.6329 magn: 0.0013 constr: 0.0000 atom: 48 charge: 0.4043 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6382 magn: 0.0021 constr: 0.0000 atom: 50 charge: 0.4331 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.4047 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4143 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.6088 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6353 magn: 0.0020 constr: 0.0000 atom: 55 charge: 0.4079 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4319 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.4111 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6081 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 6950.0 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1582 0.3582 0.1475 ( 53262 PWs) bands (ev): -20.1520 -20.1482 -20.0050 -20.0018 -19.7612 -19.7582 -19.6781 -19.6755 -13.7188 -13.7001 -13.6407 -13.6116 -12.7361 -12.6733 -12.6563 -12.6285 -11.5713 -11.4817 -11.4529 -11.4449 -8.7429 -8.6718 -8.5834 -8.5585 -7.8617 -7.8249 -6.8854 -6.8478 -6.5339 -6.5218 -6.4899 -6.4812 -6.0393 -6.0058 -5.9132 -5.8898 -5.4102 -5.3465 -5.0064 -4.9665 -4.9104 -4.8656 -4.6368 -4.5729 -4.5328 -4.4509 -4.3368 -4.3098 -4.2688 -4.2357 -4.1175 -4.0962 -4.0060 -3.9240 -3.7790 -3.6693 -3.6612 -3.6144 -3.5853 -3.4453 -3.3404 -3.2956 -3.1836 -3.1580 -3.0852 -3.0681 -2.7515 -2.7386 -2.6800 -2.6763 -2.5272 -2.4904 -1.6570 -1.6535 -1.5688 -1.5652 -1.4441 -1.4411 -1.3823 -1.3713 -1.0257 -1.0055 -0.6879 -0.5795 -0.2549 -0.2521 0.2059 0.2167 0.5965 0.6078 k = 0.1692 0.3583-0.4297 ( 53271 PWs) bands (ev): -20.1517 -20.1484 -20.0050 -20.0018 -19.7611 -19.7583 -19.6781 -19.6756 -13.7222 -13.6969 -13.6359 -13.6164 -12.7125 -12.6967 -12.6604 -12.6260 -11.5444 -11.4920 -11.4686 -11.4452 -8.7141 -8.6682 -8.6107 -8.5662 -7.8475 -7.8356 -6.8863 -6.8486 -6.5307 -6.5261 -6.4877 -6.4821 -6.0361 -5.9999 -5.9169 -5.8979 -5.4175 -5.3366 -4.9796 -4.9691 -4.9051 -4.8967 -4.6290 -4.5913 -4.4812 -4.4408 -4.3585 -4.3491 -4.2637 -4.2369 -4.1106 -4.0660 -3.9981 -3.9768 -3.7749 -3.7020 -3.6488 -3.6274 -3.5043 -3.4851 -3.3426 -3.2800 -3.1831 -3.1674 -3.0792 -3.0747 -2.7492 -2.7366 -2.6841 -2.6797 -2.5178 -2.4930 -1.6577 -1.6548 -1.5687 -1.5658 -1.4485 -1.4407 -1.3802 -1.3722 -1.0196 -1.0129 -0.6638 -0.5989 -0.2574 -0.2468 0.2027 0.2175 0.5937 0.6081 k = 0.1637 0.3583-0.1411 ( 53240 PWs) bands (ev): -20.1519 -20.1482 -20.0051 -20.0017 -19.7610 -19.7584 -19.6782 -19.6755 -13.7270 -13.6712 -13.6682 -13.6049 -12.7281 -12.6745 -12.6520 -12.6411 -11.5463 -11.4898 -11.4665 -11.4474 -8.7177 -8.6671 -8.5906 -8.5838 -7.8657 -7.8176 -6.9040 -6.8287 -6.5344 -6.5211 -6.4919 -6.4794 -6.0273 -6.0081 -5.9257 -5.8894 -5.4425 -5.2874 -5.0385 -5.0097 -4.8863 -4.7991 -4.6812 -4.5952 -4.5249 -4.4163 -4.3442 -4.3368 -4.2469 -4.2372 -4.1226 -4.0674 -4.0262 -3.9346 -3.7733 -3.6978 -3.6514 -3.6223 -3.5573 -3.4445 -3.3329 -3.3057 -3.1825 -3.1584 -3.0880 -3.0654 -2.7502 -2.7403 -2.6808 -2.6782 -2.5208 -2.4944 -1.6582 -1.6525 -1.5702 -1.5637 -1.4417 -1.4407 -1.3831 -1.3733 -1.0251 -1.0092 -0.6534 -0.6095 -0.2604 -0.2475 0.2011 0.2236 0.5954 0.6062 k = 0.1581-1.0747 0.1477 ( 53194 PWs) bands (ev): -20.1020 -20.0989 -20.0393 -20.0359 -19.7193 -19.7169 -19.7090 -19.7063 -13.7545 -13.7534 -13.6465 -13.6452 -12.7280 -12.7269 -12.6640 -12.6628 -11.4863 -11.4859 -11.4436 -11.4430 -8.6557 -8.6544 -8.5586 -8.5573 -7.7556 -7.7537 -6.8028 -6.8017 -6.5153 -6.5134 -6.4314 -6.4312 -6.0845 -6.0839 -5.9613 -5.9608 -5.5359 -5.5354 -5.1569 -5.1547 -5.0598 -5.0587 -4.8430 -4.8423 -4.5428 -4.5420 -4.3891 -4.3881 -4.3134 -4.3122 -4.1781 -4.1776 -3.9515 -3.9511 -3.7231 -3.7209 -3.6896 -3.6886 -3.5298 -3.5297 -3.1728 -3.1726 -3.1211 -3.1206 -2.9442 -2.9432 -2.6518 -2.6506 -2.5589 -2.5569 -2.4387 -2.4369 -1.7035 -1.7033 -1.5427 -1.5418 -1.4193 -1.4191 -1.3221 -1.3219 -0.9295 -0.9285 -0.5832 -0.5816 0.0468 0.0490 0.2272 0.2289 0.6190 0.6206 k = 0.1691-1.0746-0.4295 ( 53170 PWs) bands (ev): -20.1020 -20.0989 -20.0393 -20.0359 -19.7192 -19.7168 -19.7090 -19.7063 -13.7546 -13.7536 -13.6464 -13.6451 -12.7249 -12.7237 -12.6674 -12.6661 -11.4827 -11.4822 -11.4472 -11.4465 -8.6530 -8.6516 -8.5614 -8.5600 -7.7579 -7.7561 -6.7962 -6.7950 -6.5157 -6.5137 -6.4309 -6.4307 -6.0719 -6.0711 -5.9806 -5.9798 -5.5272 -5.5266 -5.1644 -5.1623 -5.0839 -5.0835 -4.8328 -4.8324 -4.5303 -4.5294 -4.3995 -4.3988 -4.2944 -4.2923 -4.1349 -4.1342 -4.0019 -4.0018 -3.7315 -3.7293 -3.6952 -3.6939 -3.5108 -3.5100 -3.1701 -3.1697 -3.1357 -3.1353 -2.9409 -2.9400 -2.6530 -2.6519 -2.5264 -2.5241 -2.4657 -2.4641 -1.7044 -1.7041 -1.5426 -1.5417 -1.4195 -1.4192 -1.3207 -1.3206 -0.9291 -0.9281 -0.5846 -0.5830 0.0486 0.0508 0.2219 0.2237 0.6222 0.6237 k = 0.1636-1.0747-0.1409 ( 53228 PWs) bands (ev): -20.1020 -20.0989 -20.0393 -20.0360 -19.7193 -19.7168 -19.7090 -19.7063 -13.7544 -13.7533 -13.6467 -13.6454 -12.7255 -12.7242 -12.6668 -12.6655 -11.4832 -11.4827 -11.4467 -11.4459 -8.6543 -8.6531 -8.5602 -8.5588 -7.7557 -7.7538 -6.8015 -6.8004 -6.5154 -6.5134 -6.4311 -6.4311 -6.0746 -6.0739 -5.9744 -5.9738 -5.5418 -5.5412 -5.1447 -5.1425 -5.0609 -5.0597 -4.8424 -4.8417 -4.5590 -4.5582 -4.3792 -4.3786 -4.3119 -4.3098 -4.1474 -4.1469 -3.9953 -3.9951 -3.7227 -3.7201 -3.6692 -3.6679 -3.5367 -3.5359 -3.1612 -3.1605 -3.1394 -3.1383 -2.9436 -2.9428 -2.6515 -2.6504 -2.5351 -2.5332 -2.4587 -2.4567 -1.7020 -1.7018 -1.5424 -1.5415 -1.4201 -1.4200 -1.3224 -1.3222 -0.9292 -0.9282 -0.5830 -0.5815 0.0446 0.0467 0.2288 0.2304 0.6198 0.6213 k =-0.4856 0.3582 0.1345 ( 53219 PWs) bands (ev): -20.1517 -20.1484 -20.0050 -20.0018 -19.7611 -19.7583 -19.6781 -19.6755 -13.7219 -13.6966 -13.6364 -13.6167 -12.7203 -12.7015 -12.6507 -12.6213 -11.5154 -11.5002 -11.4745 -11.4636 -8.7355 -8.6701 -8.5830 -8.5633 -7.8484 -7.8346 -6.8869 -6.8495 -6.5290 -6.5273 -6.4888 -6.4843 -6.0296 -5.9929 -5.9178 -5.9130 -5.4157 -5.3317 -4.9975 -4.9655 -4.9179 -4.8677 -4.6601 -4.6092 -4.4952 -4.4536 -4.3318 -4.3021 -4.2517 -4.2402 -4.1228 -4.0921 -4.0329 -3.9379 -3.7063 -3.6802 -3.6467 -3.6301 -3.5382 -3.5162 -3.3414 -3.2965 -3.1852 -3.1714 -3.0760 -3.0683 -2.7482 -2.7455 -2.6794 -2.6773 -2.5104 -2.4862 -1.6566 -1.6543 -1.5691 -1.5662 -1.4422 -1.4399 -1.3775 -1.3763 -1.0188 -1.0135 -0.6729 -0.6088 -0.2590 -0.2483 0.2029 0.2192 0.5987 0.6111 k =-0.4746 0.3583-0.4427 ( 53244 PWs) bands (ev): -20.1517 -20.1484 -20.0052 -20.0017 -19.7614 -19.7581 -19.6781 -19.6755 -13.7314 -13.6654 -13.6648 -13.6098 -12.7291 -12.6900 -12.6667 -12.6067 -11.5348 -11.5194 -11.4509 -11.4494 -8.7690 -8.6498 -8.5691 -8.5620 -7.8541 -7.8287 -6.9078 -6.8329 -6.5293 -6.5270 -6.4907 -6.4820 -6.0480 -5.9758 -5.9180 -5.9098 -5.4479 -5.2687 -5.0463 -4.9898 -4.8745 -4.8617 -4.6802 -4.6263 -4.4891 -4.4062 -4.3226 -4.3136 -4.2606 -4.2580 -4.1196 -4.0814 -4.0738 -3.8914 -3.7081 -3.6801 -3.6482 -3.6326 -3.5575 -3.5068 -3.3581 -3.2716 -3.1936 -3.1735 -3.0744 -3.0665 -2.7442 -2.7416 -2.6845 -2.6793 -2.5210 -2.4738 -1.6584 -1.6540 -1.5705 -1.5649 -1.4474 -1.4437 -1.3745 -1.3728 -1.0197 -1.0087 -0.7071 -0.5780 -0.2627 -0.2423 0.1968 0.2233 0.5938 0.6159 k =-0.4856-1.0747 0.1347 ( 53184 PWs) bands (ev): -20.1020 -20.0989 -20.0393 -20.0359 -19.7192 -19.7168 -19.7091 -19.7063 -13.7563 -13.7552 -13.6447 -13.6434 -12.7165 -12.7153 -12.6762 -12.6749 -11.4707 -11.4705 -11.4585 -11.4582 -8.6298 -8.6285 -8.5859 -8.5845 -7.7591 -7.7572 -6.7970 -6.7958 -6.5130 -6.5111 -6.4304 -6.4303 -6.0853 -6.0843 -5.9599 -5.9592 -5.5337 -5.5332 -5.1624 -5.1609 -5.0482 -5.0469 -4.8730 -4.8719 -4.4859 -4.4854 -4.4334 -4.4329 -4.3167 -4.3147 -4.1343 -4.1338 -4.0030 -4.0028 -3.7337 -3.7314 -3.6948 -3.6927 -3.5136 -3.5129 -3.1448 -3.1438 -3.1127 -3.1117 -2.9623 -2.9613 -2.6523 -2.6512 -2.5385 -2.5363 -2.4687 -2.4671 -1.7016 -1.7014 -1.5417 -1.5408 -1.4213 -1.4212 -1.3235 -1.3232 -0.9286 -0.9276 -0.5742 -0.5727 0.0473 0.0495 0.2290 0.2306 0.6142 0.6158 k =-0.4747-1.0746-0.4425 ( 53192 PWs) bands (ev): -20.1020 -20.0989 -20.0393 -20.0359 -19.7192 -19.7168 -19.7090 -19.7063 -13.7567 -13.7556 -13.6442 -13.6429 -12.7193 -12.7183 -12.6731 -12.6720 -11.4763 -11.4763 -11.4529 -11.4528 -8.6299 -8.6287 -8.5853 -8.5840 -7.7615 -7.7596 -6.7910 -6.7899 -6.5134 -6.5114 -6.4301 -6.4300 -6.0915 -6.0906 -5.9535 -5.9527 -5.5377 -5.5373 -5.1616 -5.1601 -5.0741 -5.0740 -4.8366 -4.8359 -4.5175 -4.5167 -4.4178 -4.4177 -4.3030 -4.3007 -4.1649 -4.1645 -3.9616 -3.9614 -3.7516 -3.7515 -3.7056 -3.7035 -3.5011 -3.5009 -3.1622 -3.1620 -3.0968 -3.0960 -2.9551 -2.9540 -2.6531 -2.6519 -2.5600 -2.5575 -2.4515 -2.4501 -1.7029 -1.7028 -1.5424 -1.5415 -1.4234 -1.4233 -1.3198 -1.3197 -0.9293 -0.9283 -0.5742 -0.5726 0.0467 0.0488 0.2270 0.2286 0.6153 0.6168 k =-0.1582 0.3582-0.1476 ( 53262 PWs) bands (ev): -20.1520 -20.1482 -20.0050 -20.0018 -19.7612 -19.7582 -19.6782 -19.6755 -13.7184 -13.7006 -13.6406 -13.6116 -12.7362 -12.6725 -12.6569 -12.6285 -11.5713 -11.4818 -11.4529 -11.4450 -8.7433 -8.6713 -8.5829 -8.5591 -7.8620 -7.8246 -6.8853 -6.8479 -6.5338 -6.5219 -6.4897 -6.4814 -6.0396 -6.0052 -5.9130 -5.8902 -5.4101 -5.3464 -5.0074 -4.9664 -4.9096 -4.8657 -4.6361 -4.5738 -4.5326 -4.4511 -4.3368 -4.3105 -4.2701 -4.2333 -4.1170 -4.0963 -4.0062 -3.9240 -3.7795 -3.6692 -3.6610 -3.6144 -3.5852 -3.4453 -3.3407 -3.2954 -3.1837 -3.1577 -3.0851 -3.0682 -2.7511 -2.7389 -2.6810 -2.6752 -2.5266 -2.4912 -1.6569 -1.6536 -1.5689 -1.5650 -1.4442 -1.4409 -1.3821 -1.3716 -1.0256 -1.0056 -0.6880 -0.5795 -0.2546 -0.2522 0.2061 0.2164 0.5979 0.6064 k =-0.1692 0.3581 0.4296 ( 53271 PWs) bands (ev): -20.1517 -20.1484 -20.0050 -20.0018 -19.7611 -19.7583 -19.6781 -19.6756 -13.7220 -13.6972 -13.6358 -13.6164 -12.7129 -12.6963 -12.6604 -12.6262 -11.5443 -11.4923 -11.4683 -11.4453 -8.7143 -8.6683 -8.6094 -8.5671 -7.8487 -7.8344 -6.8859 -6.8490 -6.5289 -6.5279 -6.4874 -6.4824 -6.0365 -5.9993 -5.9167 -5.8983 -5.4174 -5.3367 -4.9800 -4.9686 -4.9054 -4.8968 -4.6285 -4.5918 -4.4815 -4.4400 -4.3591 -4.3472 -4.2664 -4.2349 -4.1116 -4.0658 -3.9983 -3.9765 -3.7753 -3.7018 -3.6504 -3.6256 -3.5042 -3.4850 -3.3428 -3.2802 -3.1829 -3.1671 -3.0794 -3.0747 -2.7481 -2.7377 -2.6832 -2.6806 -2.5169 -2.4941 -1.6576 -1.6549 -1.5688 -1.5658 -1.4486 -1.4405 -1.3797 -1.3727 -1.0193 -1.0133 -0.6638 -0.5989 -0.2576 -0.2466 0.2036 0.2166 0.5944 0.6075 k =-0.1637 0.3582 0.1410 ( 53240 PWs) bands (ev): -20.1520 -20.1482 -20.0051 -20.0017 -19.7610 -19.7584 -19.6782 -19.6755 -13.7270 -13.6713 -13.6682 -13.6049 -12.7282 -12.6742 -12.6520 -12.6413 -11.5464 -11.4895 -11.4669 -11.4472 -8.7185 -8.6658 -8.5905 -8.5843 -7.8661 -7.8172 -6.9036 -6.8290 -6.5341 -6.5214 -6.4919 -6.4795 -6.0277 -6.0076 -5.9253 -5.8897 -5.4424 -5.2875 -5.0392 -5.0091 -4.8865 -4.7988 -4.6811 -4.5961 -4.5248 -4.4165 -4.3433 -4.3348 -4.2459 -4.2408 -4.1225 -4.0663 -4.0266 -3.9348 -3.7735 -3.6975 -3.6516 -3.6226 -3.5566 -3.4445 -3.3332 -3.3056 -3.1829 -3.1578 -3.0879 -3.0657 -2.7507 -2.7399 -2.6814 -2.6774 -2.5194 -2.4961 -1.6581 -1.6526 -1.5703 -1.5636 -1.4417 -1.4407 -1.3832 -1.3732 -1.0249 -1.0094 -0.6538 -0.6090 -0.2603 -0.2475 0.2009 0.2238 0.5960 0.6056 k = 0.4856 0.3583-0.1346 ( 53219 PWs) bands (ev): -20.1517 -20.1484 -20.0050 -20.0018 -19.7611 -19.7583 -19.6781 -19.6755 -13.7218 -13.6968 -13.6363 -13.6168 -12.7206 -12.7011 -12.6509 -12.6212 -11.5155 -11.5002 -11.4746 -11.4635 -8.7359 -8.6694 -8.5842 -8.5624 -7.8479 -7.8352 -6.8872 -6.8491 -6.5293 -6.5269 -6.4887 -6.4844 -6.0295 -5.9928 -5.9184 -5.9126 -5.4159 -5.3317 -4.9971 -4.9655 -4.9188 -4.8671 -4.6583 -4.6105 -4.4954 -4.4538 -4.3321 -4.3037 -4.2495 -4.2414 -4.1220 -4.0922 -4.0325 -3.9382 -3.7067 -3.6798 -3.6455 -3.6314 -3.5378 -3.5164 -3.3418 -3.2960 -3.1851 -3.1716 -3.0750 -3.0691 -2.7492 -2.7445 -2.6806 -2.6760 -2.5103 -2.4863 -1.6566 -1.6543 -1.5690 -1.5662 -1.4421 -1.4400 -1.3779 -1.3759 -1.0190 -1.0133 -0.6730 -0.6088 -0.2593 -0.2480 0.2041 0.2179 0.5991 0.6107 ------ SPIN DOWN ---------- k = 0.1582 0.3582 0.1475 ( 53262 PWs) bands (ev): -20.0378 -20.0339 -19.8922 -19.8890 -19.6419 -19.6389 -19.5533 -19.5507 -13.6900 -13.6717 -13.6124 -13.5832 -12.7055 -12.6436 -12.6233 -12.5967 -11.5557 -11.4656 -11.4368 -11.4282 -8.7207 -8.6468 -8.5482 -8.5242 -7.7539 -7.7160 -6.8101 -6.7712 -6.4130 -6.4017 -6.1234 -6.1080 -5.9953 -5.9605 -5.8744 -5.8541 -5.3941 -5.3301 -4.9857 -4.9476 -4.8986 -4.8455 -4.6164 -4.5553 -4.4816 -4.4168 -4.2567 -4.2347 -4.2136 -4.1833 -4.0918 -4.0714 -3.9843 -3.9077 -3.6450 -3.6118 -3.5661 -3.5542 -3.5167 -3.4030 -3.2796 -3.2243 -3.1432 -3.1155 -2.9642 -2.9292 -2.7000 -2.6790 -2.4130 -2.4073 -1.2556 -1.2414 -1.2060 -1.1968 -1.1916 -1.1806 -1.1149 -1.1094 -0.9439 -0.9411 -0.7444 -0.7315 -0.4762 -0.3722 -0.1366 -0.1347 0.3314 0.3407 2.2373 2.2454 k = 0.1692 0.3583-0.4297 ( 53271 PWs) bands (ev): -20.0375 -20.0342 -19.8922 -19.8890 -19.6418 -19.6390 -19.5533 -19.5507 -13.6936 -13.6683 -13.6075 -13.5881 -12.6827 -12.6650 -12.6290 -12.5941 -11.5286 -11.4756 -11.4525 -11.4288 -8.6935 -8.6460 -8.5728 -8.5301 -7.7395 -7.7270 -6.8111 -6.7719 -6.4092 -6.4068 -6.1188 -6.1102 -5.9891 -5.9555 -5.8799 -5.8629 -5.4014 -5.3198 -4.9657 -4.9480 -4.8863 -4.8807 -4.6064 -4.5761 -4.4404 -4.4059 -4.2776 -4.2666 -4.2029 -4.1775 -4.0898 -4.0462 -3.9845 -3.9615 -3.6420 -3.5956 -3.5847 -3.5505 -3.4669 -3.4282 -3.2892 -3.2294 -3.1367 -3.1107 -2.9518 -2.9434 -2.6938 -2.6817 -2.4109 -2.4097 -1.2522 -1.2442 -1.2039 -1.2013 -1.1884 -1.1852 -1.1165 -1.1092 -0.9443 -0.9393 -0.7415 -0.7367 -0.4537 -0.3906 -0.1401 -0.1309 0.3286 0.3418 2.2347 2.2469 k = 0.1637 0.3583-0.1411 ( 53240 PWs) bands (ev): -20.0377 -20.0339 -19.8923 -19.8889 -19.6417 -19.6391 -19.5533 -19.5507 -13.6983 -13.6432 -13.6394 -13.5766 -12.6975 -12.6434 -12.6222 -12.6077 -11.5305 -11.4736 -11.4504 -11.4309 -8.6952 -8.6463 -8.5548 -8.5461 -7.7583 -7.7083 -6.8295 -6.7513 -6.4131 -6.4012 -6.1296 -6.1051 -5.9772 -5.9605 -5.8904 -5.8559 -5.4268 -5.2708 -5.0231 -4.9835 -4.8742 -4.7811 -4.6644 -4.5751 -4.4753 -4.3844 -4.2750 -4.2437 -4.1948 -4.1761 -4.1024 -4.0452 -4.0064 -3.9227 -3.6218 -3.6141 -3.5875 -3.5601 -3.4841 -3.4151 -3.2699 -3.2431 -3.1410 -3.1127 -2.9599 -2.9331 -2.6963 -2.6811 -2.4134 -2.4079 -1.2545 -1.2388 -1.2057 -1.2017 -1.1895 -1.1792 -1.1137 -1.1127 -0.9439 -0.9413 -0.7448 -0.7335 -0.4429 -0.4021 -0.1414 -0.1306 0.3257 0.3466 2.2369 2.2448 k = 0.1581-1.0747 0.1477 ( 53194 PWs) bands (ev): -19.9864 -19.9833 -19.9271 -19.9238 -19.5993 -19.5968 -19.5845 -19.5818 -13.7266 -13.7256 -13.6187 -13.6174 -12.6999 -12.6987 -12.6305 -12.6292 -11.4705 -11.4701 -11.4272 -11.4265 -8.6354 -8.6341 -8.5218 -8.5203 -7.6434 -7.6417 -6.7241 -6.7230 -6.3489 -6.3487 -6.0985 -6.0972 -6.0424 -6.0417 -5.9255 -5.9250 -5.5212 -5.5207 -5.1401 -5.1379 -5.0367 -5.0355 -4.8192 -4.8185 -4.4993 -4.4986 -4.2974 -4.2961 -4.2638 -4.2630 -4.1637 -4.1630 -3.9386 -3.9383 -3.6750 -3.6725 -3.5751 -3.5748 -3.4627 -3.4625 -3.1400 -3.1398 -3.0575 -3.0569 -2.8336 -2.8324 -2.4319 -2.4302 -2.3722 -2.3709 -1.2648 -1.2639 -1.2206 -1.2184 -1.1378 -1.1377 -1.0982 -1.0965 -0.9140 -0.9138 -0.5523 -0.5517 -0.3760 -0.3746 0.0785 0.0807 0.3820 0.3839 2.2476 2.2499 k = 0.1691-1.0746-0.4295 ( 53170 PWs) bands (ev): -19.9864 -19.9833 -19.9271 -19.9238 -19.5992 -19.5968 -19.5845 -19.5818 -13.7268 -13.7257 -13.6187 -13.6174 -12.6969 -12.6956 -12.6337 -12.6323 -11.4668 -11.4662 -11.4309 -11.4301 -8.6328 -8.6315 -8.5244 -8.5228 -7.6459 -7.6442 -6.7171 -6.7161 -6.3482 -6.3480 -6.0990 -6.0977 -6.0278 -6.0271 -5.9470 -5.9463 -5.5147 -5.5142 -5.1479 -5.1458 -5.0544 -5.0539 -4.8095 -4.8090 -4.4979 -4.4972 -4.3012 -4.3004 -4.2436 -4.2415 -4.1198 -4.1192 -3.9913 -3.9912 -3.6813 -3.6787 -3.5527 -3.5522 -3.4749 -3.4744 -3.1330 -3.1326 -3.0754 -3.0748 -2.8234 -2.8222 -2.4321 -2.4304 -2.3727 -2.3714 -1.2770 -1.2753 -1.2089 -1.2068 -1.1384 -1.1382 -1.0975 -1.0958 -0.9136 -0.9133 -0.5517 -0.5511 -0.3774 -0.3759 0.0801 0.0823 0.3793 0.3813 2.2487 2.2509 k = 0.1636-1.0747-0.1409 ( 53228 PWs) bands (ev): -19.9864 -19.9833 -19.9272 -19.9238 -19.5992 -19.5968 -19.5845 -19.5818 -13.7265 -13.7254 -13.6190 -13.6177 -12.6975 -12.6962 -12.6331 -12.6317 -11.4673 -11.4668 -11.4303 -11.4295 -8.6343 -8.6330 -8.5231 -8.5216 -7.6436 -7.6419 -6.7227 -6.7216 -6.3486 -6.3486 -6.0982 -6.0969 -6.0304 -6.0298 -5.9407 -5.9402 -5.5276 -5.5271 -5.1277 -5.1254 -5.0397 -5.0385 -4.8164 -4.8156 -4.5104 -4.5097 -4.3019 -4.3009 -4.2521 -4.2502 -4.1329 -4.1323 -3.9834 -3.9833 -3.6755 -3.6729 -3.5333 -3.5327 -3.4906 -3.4902 -3.1353 -3.1347 -3.0662 -3.0653 -2.8306 -2.8295 -2.4309 -2.4292 -2.3724 -2.3711 -1.2695 -1.2680 -1.2142 -1.2122 -1.1407 -1.1405 -1.0976 -1.0959 -0.9139 -0.9138 -0.5523 -0.5517 -0.3753 -0.3738 0.0774 0.0795 0.3825 0.3843 2.2483 2.2506 k =-0.4856 0.3582 0.1345 ( 53219 PWs) bands (ev): -20.0375 -20.0342 -19.8922 -19.8890 -19.6418 -19.6390 -19.5532 -19.5507 -13.6933 -13.6680 -13.6080 -13.5884 -12.6905 -12.6704 -12.6188 -12.5892 -11.4991 -11.4844 -11.4581 -11.4475 -8.7133 -8.6490 -8.5449 -8.5277 -7.7406 -7.7262 -6.8116 -6.7725 -6.4087 -6.4072 -6.1214 -6.1131 -5.9843 -5.9472 -5.8821 -5.8770 -5.3993 -5.3142 -4.9831 -4.9461 -4.8956 -4.8488 -4.6299 -4.5926 -4.4547 -4.4128 -4.2546 -4.2229 -4.1962 -4.1847 -4.1016 -4.0701 -4.0153 -3.9230 -3.6081 -3.5885 -3.5495 -3.5299 -3.4824 -3.4747 -3.2852 -3.2427 -3.1439 -3.1291 -2.9467 -2.9402 -2.6907 -2.6855 -2.4090 -2.4080 -1.2436 -1.2413 -1.2076 -1.2041 -1.1827 -1.1808 -1.1160 -1.1102 -0.9439 -0.9389 -0.7406 -0.7365 -0.4620 -0.4007 -0.1401 -0.1312 0.3298 0.3436 2.2349 2.2474 k =-0.4746 0.3583-0.4427 ( 53244 PWs) bands (ev): -20.0375 -20.0342 -19.8924 -19.8889 -19.6421 -19.6387 -19.5532 -19.5507 -13.7029 -13.6372 -13.6358 -13.5816 -12.6998 -12.6573 -12.6358 -12.5745 -11.5186 -11.5039 -11.4343 -11.4331 -8.7467 -8.6273 -8.5324 -8.5264 -7.7465 -7.7198 -6.8334 -6.7552 -6.4094 -6.4074 -6.1231 -6.1098 -6.0011 -5.9297 -5.8818 -5.8760 -5.4323 -5.2509 -5.0314 -4.9669 -4.8607 -4.8389 -4.6535 -4.6014 -4.4519 -4.3776 -4.2349 -4.2229 -4.2102 -4.2056 -4.0955 -4.0639 -4.0574 -3.8747 -3.6103 -3.5979 -3.5573 -3.5496 -3.4715 -3.4642 -3.3026 -3.2203 -3.1484 -3.1265 -2.9501 -2.9376 -2.6932 -2.6821 -2.4089 -2.4075 -1.2468 -1.2438 -1.2045 -1.2013 -1.1876 -1.1838 -1.1177 -1.1051 -0.9456 -0.9358 -0.7412 -0.7349 -0.4927 -0.3703 -0.1446 -0.1268 0.3237 0.3485 2.2298 2.2530 k =-0.4856-1.0747 0.1347 ( 53184 PWs) bands (ev): -19.9864 -19.9833 -19.9271 -19.9238 -19.5992 -19.5968 -19.5845 -19.5818 -13.7285 -13.7274 -13.6169 -13.6156 -12.6883 -12.6871 -12.6427 -12.6414 -11.4547 -11.4545 -11.4422 -11.4420 -8.6098 -8.6085 -8.5489 -8.5474 -7.6470 -7.6452 -6.7186 -6.7176 -6.3478 -6.3477 -6.0925 -6.0913 -6.0410 -6.0401 -5.9263 -5.9257 -5.5209 -5.5204 -5.1466 -5.1450 -5.0281 -5.0268 -4.8489 -4.8478 -4.4515 -4.4510 -4.3433 -4.3423 -4.2565 -4.2544 -4.1138 -4.1135 -3.9910 -3.9909 -3.6824 -3.6798 -3.5671 -3.5660 -3.4788 -3.4782 -3.1092 -3.1088 -3.0411 -3.0403 -2.8513 -2.8501 -2.4321 -2.4305 -2.3715 -2.3703 -1.2638 -1.2626 -1.2279 -1.2263 -1.1412 -1.1409 -1.0980 -1.0962 -0.9144 -0.9143 -0.5515 -0.5509 -0.3682 -0.3668 0.0792 0.0814 0.3824 0.3843 2.2476 2.2499 k =-0.4747-1.0746-0.4425 ( 53192 PWs) bands (ev): -19.9864 -19.9833 -19.9271 -19.9238 -19.5992 -19.5968 -19.5845 -19.5818 -13.7288 -13.7278 -13.6164 -13.6151 -12.6909 -12.6898 -12.6399 -12.6388 -11.4604 -11.4604 -11.4365 -11.4365 -8.6093 -8.6080 -8.5490 -8.5474 -7.6494 -7.6477 -6.7121 -6.7111 -6.3477 -6.3475 -6.0940 -6.0930 -6.0484 -6.0473 -5.9182 -5.9175 -5.5249 -5.5245 -5.1463 -5.1448 -5.0541 -5.0540 -4.8091 -4.8084 -4.4829 -4.4823 -4.3225 -4.3222 -4.2511 -4.2484 -4.1484 -4.1482 -3.9489 -3.9487 -3.6760 -3.6739 -3.6049 -3.6048 -3.4595 -3.4595 -3.1202 -3.1201 -3.0334 -3.0329 -2.8478 -2.8466 -2.4359 -2.4344 -2.3694 -2.3682 -1.2614 -1.2611 -1.2324 -1.2307 -1.1372 -1.1370 -1.0994 -1.0977 -0.9145 -0.9144 -0.5518 -0.5512 -0.3675 -0.3660 0.0795 0.0816 0.3805 0.3823 2.2473 2.2496 k =-0.1582 0.3582-0.1476 ( 53262 PWs) bands (ev): -20.0378 -20.0339 -19.8922 -19.8890 -19.6419 -19.6389 -19.5533 -19.5507 -13.6897 -13.6721 -13.6123 -13.5832 -12.7057 -12.6426 -12.6242 -12.5967 -11.5557 -11.4657 -11.4367 -11.4282 -8.7211 -8.6463 -8.5474 -8.5251 -7.7542 -7.7157 -6.8100 -6.7712 -6.4129 -6.4018 -6.1234 -6.1079 -5.9956 -5.9600 -5.8743 -5.8545 -5.3940 -5.3300 -4.9866 -4.9479 -4.8976 -4.8456 -4.6157 -4.5561 -4.4815 -4.4170 -4.2567 -4.2344 -4.2154 -4.1817 -4.0912 -4.0715 -3.9845 -3.9076 -3.6453 -3.6112 -3.5664 -3.5543 -3.5165 -3.4031 -3.2799 -3.2243 -3.1434 -3.1153 -2.9641 -2.9293 -2.6995 -2.6795 -2.4131 -2.4072 -1.2543 -1.2423 -1.2060 -1.1971 -1.1917 -1.1808 -1.1153 -1.1090 -0.9438 -0.9412 -0.7446 -0.7314 -0.4762 -0.3722 -0.1363 -0.1348 0.3316 0.3405 2.2389 2.2438 k =-0.1692 0.3581 0.4296 ( 53271 PWs) bands (ev): -20.0375 -20.0342 -19.8922 -19.8890 -19.6418 -19.6390 -19.5533 -19.5507 -13.6934 -13.6686 -13.6074 -13.5881 -12.6831 -12.6644 -12.6290 -12.5943 -11.5284 -11.4759 -11.4521 -11.4289 -8.6937 -8.6460 -8.5713 -8.5313 -7.7406 -7.7259 -6.8108 -6.7722 -6.4086 -6.4074 -6.1179 -6.1111 -5.9895 -5.9550 -5.8797 -5.8633 -5.4013 -5.3198 -4.9661 -4.9474 -4.8863 -4.8812 -4.6057 -4.5768 -4.4407 -4.4054 -4.2754 -4.2677 -4.2052 -4.1752 -4.0911 -4.0460 -3.9847 -3.9611 -3.6423 -3.5968 -3.5832 -3.5502 -3.4670 -3.4281 -3.2894 -3.2296 -3.1370 -3.1102 -2.9515 -2.9437 -2.6926 -2.6829 -2.4112 -2.4094 -1.2503 -1.2457 -1.2045 -1.2010 -1.1890 -1.1849 -1.1160 -1.1097 -0.9442 -0.9393 -0.7420 -0.7362 -0.4538 -0.3906 -0.1404 -0.1304 0.3291 0.3413 2.2351 2.2465 k =-0.1637 0.3582 0.1410 ( 53240 PWs) bands (ev): -20.0377 -20.0339 -19.8923 -19.8889 -19.6417 -19.6391 -19.5533 -19.5507 -13.6982 -13.6432 -13.6394 -13.5766 -12.6976 -12.6431 -12.6223 -12.6078 -11.5306 -11.4733 -11.4508 -11.4308 -8.6961 -8.6451 -8.5542 -8.5470 -7.7587 -7.7080 -6.8292 -6.7515 -6.4131 -6.4013 -6.1291 -6.1057 -5.9775 -5.9602 -5.8900 -5.8562 -5.4267 -5.2708 -5.0237 -4.9830 -4.8742 -4.7809 -4.6642 -4.5759 -4.4754 -4.3846 -4.2723 -4.2434 -4.1933 -4.1806 -4.1024 -4.0438 -4.0069 -3.9228 -3.6221 -3.6133 -3.5884 -3.5594 -3.4839 -3.4153 -3.2703 -3.2429 -3.1415 -3.1122 -2.9600 -2.9331 -2.6959 -2.6815 -2.4133 -2.4080 -1.2529 -1.2401 -1.2058 -1.2021 -1.1899 -1.1788 -1.1154 -1.1111 -0.9440 -0.9412 -0.7451 -0.7333 -0.4432 -0.4018 -0.1412 -0.1306 0.3255 0.3468 2.2372 2.2445 k = 0.4856 0.3583-0.1346 ( 53219 PWs) bands (ev): -20.0375 -20.0342 -19.8922 -19.8890 -19.6418 -19.6390 -19.5532 -19.5507 -13.6932 -13.6682 -13.6078 -13.5885 -12.6908 -12.6699 -12.6191 -12.5891 -11.4992 -11.4844 -11.4581 -11.4474 -8.7136 -8.6483 -8.5464 -8.5265 -7.7400 -7.7268 -6.8119 -6.7722 -6.4084 -6.4074 -6.1221 -6.1124 -5.9843 -5.9471 -5.8827 -5.8766 -5.3994 -5.3141 -4.9829 -4.9459 -4.8964 -4.8484 -4.6285 -4.5936 -4.4549 -4.4128 -4.2550 -4.2239 -4.1946 -4.1862 -4.1009 -4.0698 -4.0148 -3.9233 -3.6069 -3.5905 -3.5498 -3.5285 -3.4829 -3.4747 -3.2853 -3.2425 -3.1436 -3.1295 -2.9469 -2.9400 -2.6911 -2.6851 -2.4094 -2.4076 -1.2431 -1.2417 -1.2070 -1.2046 -1.1826 -1.1809 -1.1167 -1.1096 -0.9438 -0.9390 -0.7403 -0.7368 -0.4620 -0.4008 -0.1406 -0.1306 0.3306 0.3427 2.2353 2.2469 highest occupied, lowest unoccupied level (ev): 0.6237 2.2298 ! total energy = -693.89360723 Ry Harris-Foulkes estimate = -693.89360723 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -754.76096071 Ry hartree contribution = 448.53663091 Ry xc contribution = -174.37419559 Ry ewald contribution = -213.29508183 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00272115 -0.00027792 0.00199135 atom 3 type 3 force = 0.00211239 0.00001781 -0.00150756 atom 4 type 2 force = 0.00041952 0.00212769 -0.00077830 atom 5 type 4 force = -0.00161091 0.00064538 -0.00235120 atom 6 type 2 force = -0.00076725 -0.00230855 0.00125757 atom 7 type 4 force = -0.00079867 0.00029551 0.00198575 atom 8 type 4 force = -0.00060284 -0.00094805 -0.00070128 atom 9 type 4 force = 0.00065779 0.00062552 0.00021416 atom 10 type 2 force = 0.00003652 -0.00163319 0.00181557 atom 11 type 2 force = 0.00176994 -0.00231589 -0.00033672 atom 12 type 4 force = -0.00028523 -0.00090608 -0.00061643 atom 13 type 4 force = 0.00208440 0.00031603 0.00049937 atom 14 type 4 force = 0.00018829 0.00041610 0.00071007 atom 15 type 2 force = 0.00085610 -0.00135646 0.00215288 atom 16 type 3 force = 0.00272115 0.00027792 -0.00199135 atom 17 type 3 force = -0.00211239 -0.00001781 0.00150756 atom 18 type 2 force = -0.00041952 -0.00212769 0.00077830 atom 19 type 4 force = 0.00161091 -0.00064538 0.00235120 atom 20 type 2 force = 0.00076725 0.00230855 -0.00125757 atom 21 type 4 force = 0.00079867 -0.00029551 -0.00198575 atom 22 type 4 force = 0.00060284 0.00094805 0.00070128 atom 23 type 4 force = -0.00065779 -0.00062552 -0.00021416 atom 24 type 2 force = -0.00003652 0.00163319 -0.00181557 atom 25 type 2 force = -0.00176994 0.00231589 0.00033672 atom 26 type 4 force = 0.00028523 0.00090608 0.00061643 atom 27 type 4 force = -0.00208440 -0.00031603 -0.00049937 atom 28 type 4 force = -0.00018829 -0.00041610 -0.00071007 atom 29 type 2 force = -0.00085610 0.00135646 -0.00215288 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = 0.00251667 -0.00079010 -0.00231264 atom 32 type 3 force = -0.00228176 -0.00009572 0.00161252 atom 33 type 2 force = -0.00131632 0.00180484 0.00112258 atom 34 type 4 force = 0.00171598 0.00082834 0.00250057 atom 35 type 2 force = 0.00056689 -0.00242113 -0.00109978 atom 36 type 4 force = 0.00092456 0.00040707 -0.00205971 atom 37 type 4 force = 0.00055121 -0.00091625 0.00065761 atom 38 type 4 force = -0.00065707 0.00058084 -0.00020880 atom 39 type 2 force = 0.00056148 -0.00108943 -0.00165970 atom 40 type 2 force = -0.00203320 -0.00227199 0.00022345 atom 41 type 4 force = 0.00031236 -0.00100202 0.00069931 atom 42 type 4 force = -0.00196612 0.00024536 -0.00051829 atom 43 type 4 force = -0.00015805 0.00040380 -0.00065534 atom 44 type 2 force = -0.00010507 -0.00099842 -0.00231380 atom 45 type 3 force = -0.00251667 0.00079010 0.00231264 atom 46 type 3 force = 0.00228176 0.00009572 -0.00161252 atom 47 type 2 force = 0.00131632 -0.00180484 -0.00112258 atom 48 type 4 force = -0.00171598 -0.00082834 -0.00250057 atom 49 type 2 force = -0.00056689 0.00242113 0.00109978 atom 50 type 4 force = -0.00092456 -0.00040707 0.00205971 atom 51 type 4 force = -0.00055121 0.00091625 -0.00065761 atom 52 type 4 force = 0.00065707 -0.00058084 0.00020880 atom 53 type 2 force = -0.00056148 0.00108943 0.00165970 atom 54 type 2 force = 0.00203320 0.00227199 -0.00022345 atom 55 type 4 force = -0.00031236 0.00100202 -0.00069931 atom 56 type 4 force = 0.00196612 -0.00024536 0.00051829 atom 57 type 4 force = 0.00015805 -0.00040380 0.00065534 atom 58 type 2 force = 0.00010507 0.00099842 0.00231380 Total force = 0.017491 Total SCF correction = 0.000129 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.76 -0.00000534 -0.00000038 -0.00000203 -0.79 -0.06 -0.30 -0.00000038 -0.00000353 0.00000081 -0.06 -0.52 0.12 -0.00000203 0.00000081 -0.00000665 -0.30 0.12 -0.98 number of scf cycles = 18 number of bfgs steps = 17 enthalpy old = -693.8930281311 Ry enthalpy new = -693.8936072292 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0516885876 bohr new conv_thr = 0.0000000272 Ry new unit-cell volume = 4136.61240 a.u.^3 ( 612.98271 Ang^3 ) density = 1.41820 g/cm^3 CELL_PARAMETERS (angstrom) 10.697840442 -0.000918052 0.224892800 -0.000400053 4.793224989 0.001013736 -0.217397448 0.002479167 11.949734307 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.750182790 0.970973071 12.081100363 O 0.512065538 0.927975429 10.350434538 C 9.340951896 2.396731446 10.239494277 H 8.982920991 3.225569987 9.632929424 C 0.732309763 2.564965201 8.633093167 H 1.422753591 1.858452810 8.159901400 H 1.325549142 3.376136091 9.082855890 H 0.073811301 3.013527794 7.879178420 C 8.487503548 1.936408963 11.258853217 C 7.161426740 2.633011060 11.464281227 H 7.514593116 3.407368679 0.282843615 H 6.408878473 1.920676930 11.821693594 H 6.819423243 3.120520234 10.542877112 C -0.070214901 1.900631300 9.727122712 O 1.729860150 3.823813033 0.094540481 O 9.967977403 3.866810675 1.825206316 C 1.139091045 2.398054657 1.936146577 H 1.497121950 1.569216116 2.542711420 C 9.747733178 2.229820903 3.542547677 H 9.057289350 2.936333294 4.015739455 H 9.154493799 1.418650013 3.092784954 H 10.406231650 1.781258309 4.296462434 C 1.992539393 2.858377141 0.916787627 C 3.318616201 2.161775044 0.711359617 H 2.965449825 1.387417425 11.892797240 H 4.071164468 2.874109173 0.353947260 H 3.660619697 1.674265869 1.632763732 C 10.550257842 2.894154804 2.448518142 Cu 5.240021476 2.397393052 6.087820422 O 6.972981681 3.361078154 6.187889323 O 4.507206535 3.328924026 7.680935706 C 6.378623610 0.001197279 8.020966286 H 6.736500461 0.830810128 8.626488655 C 4.289864350 0.167947009 9.402649328 H 3.599715847 4.253909153 9.876529802 H 3.695574959 0.979704311 8.955248662 H 4.949525212 0.615496362 10.156105696 C 7.234057397 4.330835232 7.005343092 C 8.559414131 0.234808783 6.796639652 H 8.421279715 1.011107675 6.028282276 H 9.311643199 4.316002122 6.439454457 H 8.902478865 0.723501655 7.717093104 C 5.091161478 4.298547742 8.307227244 O 3.507061270 1.433707950 5.987751521 O 5.972836406 1.465862078 4.494705149 C 4.101419331 4.793588824 4.154674558 H 3.743542480 3.963975975 3.549152189 C 6.190178602 4.626839094 2.772991527 H 6.880327094 0.540876951 2.299111042 H 6.784467981 3.815081793 3.220392182 H 5.530517729 4.179289742 2.019535159 C 3.245985544 0.463950871 5.170297762 C 1.920628809 4.559977320 5.379001192 H 2.058763225 3.783678429 6.147358568 H 1.168399742 0.478783981 5.736186398 H 1.577564076 4.071284449 4.458547750 C 5.388881474 0.496238361 3.868413611 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.70755, renormalised to 178.00000 total cpu time spent up to now is 6970.4 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.1 total cpu time spent up to now is 7026.5 secs total energy = -693.84970173 Ry Harris-Foulkes estimate = -691.22268872 Ry estimated scf accuracy < 0.04349923 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.36 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.44E-05, avg # of iterations = 4.3 total cpu time spent up to now is 7069.1 secs total energy = -693.87318700 Ry Harris-Foulkes estimate = -693.95089745 Ry estimated scf accuracy < 0.24606559 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.31 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.44E-05, avg # of iterations = 4.0 total cpu time spent up to now is 7098.9 secs total energy = -693.89501324 Ry Harris-Foulkes estimate = -693.89806050 Ry estimated scf accuracy < 0.01530411 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.60E-06, avg # of iterations = 2.0 total cpu time spent up to now is 7117.3 secs total energy = -693.89220817 Ry Harris-Foulkes estimate = -693.89563198 Ry estimated scf accuracy < 0.00811118 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.56E-06, avg # of iterations = 3.4 total cpu time spent up to now is 7142.7 secs total energy = -693.89398110 Ry Harris-Foulkes estimate = -693.89400609 Ry estimated scf accuracy < 0.00009246 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.19E-08, avg # of iterations = 4.4 total cpu time spent up to now is 7182.3 secs total energy = -693.89403874 Ry Harris-Foulkes estimate = -693.89406408 Ry estimated scf accuracy < 0.00011174 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.19E-08, avg # of iterations = 2.8 total cpu time spent up to now is 7202.1 secs total energy = -693.89403161 Ry Harris-Foulkes estimate = -693.89404357 Ry estimated scf accuracy < 0.00003269 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.84E-08, avg # of iterations = 3.1 total cpu time spent up to now is 7226.5 secs total energy = -693.89403752 Ry Harris-Foulkes estimate = -693.89403773 Ry estimated scf accuracy < 0.00000054 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.05E-10, avg # of iterations = 5.0 total cpu time spent up to now is 7264.7 secs total energy = -693.89403766 Ry Harris-Foulkes estimate = -693.89403780 Ry estimated scf accuracy < 0.00000036 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 10 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.02E-10, avg # of iterations = 4.0 total cpu time spent up to now is 7290.4 secs total energy = -693.89403771 Ry Harris-Foulkes estimate = -693.89403774 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 11 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.71E-11, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 8.5601 magn: 0.6233 constr: 0.0000 atom: 2 charge: 3.4658 magn: 0.0635 constr: 0.0000 atom: 3 charge: 3.4623 magn: 0.0641 constr: 0.0000 atom: 4 charge: 0.6316 magn: 0.0013 constr: 0.0000 atom: 5 charge: 0.3965 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6390 magn: 0.0020 constr: 0.0000 atom: 7 charge: 0.4337 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.4026 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4117 magn: 0.0003 constr: 0.0000 atom: 10 charge: 0.6116 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6375 magn: 0.0020 constr: 0.0000 atom: 12 charge: 0.4067 magn: -0.0001 constr: 0.0000 atom: 13 charge: 0.4320 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.4073 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6076 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.4658 magn: 0.0635 constr: 0.0000 atom: 17 charge: 3.4623 magn: 0.0641 constr: 0.0000 atom: 18 charge: 0.6316 magn: 0.0013 constr: 0.0000 atom: 19 charge: 0.3965 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6390 magn: 0.0020 constr: 0.0000 atom: 21 charge: 0.4337 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.4026 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4117 magn: 0.0003 constr: 0.0000 atom: 24 charge: 0.6116 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6375 magn: 0.0020 constr: 0.0000 atom: 26 charge: 0.4067 magn: -0.0001 constr: 0.0000 atom: 27 charge: 0.4320 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.4073 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6076 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5599 magn: 0.6234 constr: 0.0000 atom: 31 charge: 3.4659 magn: 0.0635 constr: 0.0000 atom: 32 charge: 3.4643 magn: 0.0641 constr: 0.0000 atom: 33 charge: 0.6316 magn: 0.0013 constr: 0.0000 atom: 34 charge: 0.3971 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6403 magn: 0.0020 constr: 0.0000 atom: 36 charge: 0.4338 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.4029 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4106 magn: 0.0003 constr: 0.0000 atom: 39 charge: 0.6103 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6372 magn: 0.0020 constr: 0.0000 atom: 41 charge: 0.4066 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4315 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.4065 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6095 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.4659 magn: 0.0635 constr: 0.0000 atom: 46 charge: 3.4643 magn: 0.0641 constr: 0.0000 atom: 47 charge: 0.6316 magn: 0.0013 constr: 0.0000 atom: 48 charge: 0.3971 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6403 magn: 0.0020 constr: 0.0000 atom: 50 charge: 0.4338 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.4029 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4106 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.6103 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6372 magn: 0.0020 constr: 0.0000 atom: 55 charge: 0.4066 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4315 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.4065 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6095 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 7319.3 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1576 0.3586 0.1466 ( 53262 PWs) bands (ev): -20.1768 -20.1743 -20.0305 -20.0291 -19.7902 -19.7885 -19.7074 -19.7065 -13.7491 -13.7306 -13.6717 -13.6432 -12.7676 -12.7072 -12.6904 -12.6638 -11.5914 -11.5049 -11.4768 -11.4689 -8.7618 -8.6898 -8.6015 -8.5786 -7.8821 -7.8455 -6.9043 -6.8662 -6.5574 -6.5450 -6.5199 -6.5115 -6.0576 -6.0245 -5.9329 -5.9096 -5.4296 -5.3676 -5.0276 -4.9938 -4.9429 -4.8846 -4.6632 -4.6004 -4.5575 -4.4786 -4.3610 -4.3359 -4.2898 -4.2576 -4.1485 -4.1263 -4.0361 -3.9596 -3.8064 -3.7014 -3.6854 -3.6395 -3.6120 -3.4769 -3.3604 -3.3184 -3.2088 -3.1853 -3.1116 -3.0957 -2.7743 -2.7614 -2.7005 -2.6975 -2.5564 -2.5209 -1.6831 -1.6795 -1.5999 -1.5962 -1.4708 -1.4682 -1.4072 -1.3967 -1.0533 -1.0338 -0.7196 -0.6104 -0.2750 -0.2729 0.1729 0.1836 0.5675 0.5789 k = 0.1697 0.3587-0.4285 ( 53271 PWs) bands (ev): -20.1764 -20.1747 -20.0306 -20.0290 -19.7900 -19.7887 -19.7073 -19.7066 -13.7522 -13.7276 -13.6672 -13.6477 -12.7451 -12.7294 -12.6946 -12.6613 -11.5654 -11.5145 -11.4920 -11.4695 -8.7337 -8.6875 -8.6275 -8.5856 -7.8683 -7.8560 -6.9051 -6.8669 -6.5542 -6.5496 -6.5178 -6.5120 -6.0545 -6.0187 -5.9360 -5.9179 -5.4369 -5.3580 -5.0096 -4.9899 -4.9286 -4.9224 -4.6538 -4.6198 -4.5096 -4.4691 -4.3809 -4.3706 -4.2885 -4.2579 -4.1422 -4.0949 -4.0286 -4.0107 -3.8027 -3.7337 -3.6731 -3.6530 -3.5342 -3.5145 -3.3628 -3.3024 -3.2095 -3.1939 -3.1065 -3.1012 -2.7721 -2.7604 -2.7049 -2.7003 -2.5469 -2.5234 -1.6837 -1.6808 -1.5998 -1.5969 -1.4749 -1.4680 -1.4052 -1.3975 -1.0477 -1.0409 -0.6952 -0.6301 -0.2777 -0.2674 0.1697 0.1843 0.5647 0.5793 k = 0.1637 0.3587-0.1409 ( 53240 PWs) bands (ev): -20.1767 -20.1744 -20.0307 -20.0289 -19.7898 -19.7889 -19.7074 -19.7065 -13.7572 -13.7014 -13.6995 -13.6365 -12.7600 -12.7079 -12.6869 -12.6755 -11.5671 -11.5125 -11.4903 -11.4713 -8.7367 -8.6865 -8.6089 -8.6021 -7.8864 -7.8380 -6.9231 -6.8468 -6.5577 -6.5442 -6.5224 -6.5095 -6.0458 -6.0270 -5.9450 -5.9090 -5.4614 -5.3104 -5.0647 -5.0287 -4.9190 -4.8211 -4.7047 -4.6232 -4.5515 -4.4447 -4.3653 -4.3618 -4.2687 -4.2624 -4.1484 -4.1019 -4.0571 -3.9685 -3.8012 -3.7285 -3.6796 -3.6448 -3.5837 -3.4772 -3.3535 -3.3274 -3.2082 -3.1854 -3.1148 -3.0925 -2.7741 -2.7628 -2.7019 -2.6983 -2.5503 -2.5246 -1.6842 -1.6785 -1.6012 -1.5948 -1.4687 -1.4678 -1.4080 -1.3984 -1.0527 -1.0375 -0.6850 -0.6405 -0.2804 -0.2684 0.1681 0.1904 0.5664 0.5774 k = 0.1575-1.0759 0.1469 ( 53194 PWs) bands (ev): -20.1283 -20.1269 -20.0631 -20.0614 -19.7494 -19.7488 -19.7367 -19.7358 -13.7838 -13.7833 -13.6773 -13.6766 -12.7609 -12.7605 -12.6981 -12.6976 -11.5077 -11.5074 -11.4674 -11.4670 -8.6725 -8.6719 -8.5766 -8.5759 -7.7784 -7.7771 -6.8221 -6.8212 -6.5376 -6.5358 -6.4646 -6.4643 -6.1047 -6.1043 -5.9811 -5.9808 -5.5594 -5.5587 -5.1881 -5.1874 -5.0848 -5.0842 -4.8749 -4.8745 -4.5655 -4.5645 -4.4123 -4.4116 -4.3391 -4.3380 -4.2020 -4.2016 -3.9843 -3.9842 -3.7465 -3.7451 -3.7187 -3.7185 -3.5596 -3.5593 -3.1903 -3.1900 -3.1384 -3.1380 -2.9640 -2.9636 -2.6732 -2.6722 -2.5859 -2.5844 -2.4634 -2.4623 -1.7238 -1.7236 -1.5748 -1.5735 -1.4450 -1.4444 -1.3493 -1.3491 -0.9634 -0.9620 -0.6134 -0.6120 0.0108 0.0128 0.1962 0.1978 0.5898 0.5916 k = 0.1696-1.0758-0.4282 ( 53170 PWs) bands (ev): -20.1283 -20.1269 -20.0631 -20.0615 -19.7494 -19.7488 -19.7367 -19.7358 -13.7839 -13.7835 -13.6772 -13.6765 -12.7581 -12.7576 -12.7011 -12.7006 -11.5043 -11.5040 -11.4707 -11.4702 -8.6701 -8.6693 -8.5790 -8.5783 -7.7806 -7.7793 -6.8158 -6.8149 -6.5378 -6.5361 -6.4641 -6.4638 -6.0924 -6.0919 -6.0000 -5.9995 -5.5507 -5.5499 -5.1956 -5.1949 -5.1080 -5.1070 -4.8655 -4.8649 -4.5537 -4.5523 -4.4236 -4.4222 -4.3178 -4.3173 -4.1608 -4.1604 -4.0341 -4.0335 -3.7546 -3.7535 -3.7248 -3.7239 -3.5409 -3.5399 -3.1870 -3.1867 -3.1531 -3.1530 -2.9609 -2.9606 -2.6745 -2.6734 -2.5551 -2.5530 -2.4887 -2.4879 -1.7246 -1.7244 -1.5748 -1.5735 -1.4451 -1.4444 -1.3479 -1.3478 -0.9629 -0.9615 -0.6148 -0.6133 0.0126 0.0146 0.1910 0.1927 0.5928 0.5946 k = 0.1636-1.0759-0.1407 ( 53228 PWs) bands (ev): -20.1283 -20.1269 -20.0631 -20.0615 -19.7494 -19.7488 -19.7367 -19.7358 -13.7837 -13.7832 -13.6775 -13.6767 -12.7586 -12.7581 -12.7006 -12.7000 -11.5049 -11.5046 -11.4702 -11.4697 -8.6713 -8.6707 -8.5779 -8.5772 -7.7786 -7.7772 -6.8209 -6.8200 -6.5376 -6.5358 -6.4644 -6.4642 -6.0949 -6.0945 -5.9938 -5.9936 -5.5649 -5.5642 -5.1766 -5.1761 -5.0854 -5.0847 -4.8754 -4.8747 -4.5798 -4.5791 -4.4047 -4.4032 -4.3357 -4.3352 -4.1720 -4.1716 -4.0270 -4.0267 -3.7437 -3.7422 -3.7032 -3.7022 -3.5651 -3.5641 -3.1786 -3.1781 -3.1567 -3.1558 -2.9634 -2.9633 -2.6731 -2.6720 -2.5630 -2.5615 -2.4824 -2.4812 -1.7223 -1.7222 -1.5746 -1.5733 -1.4457 -1.4452 -1.3496 -1.3494 -0.9631 -0.9617 -0.6132 -0.6118 0.0086 0.0104 0.1978 0.1993 0.5904 0.5922 k =-0.4849 0.3586 0.1350 ( 53219 PWs) bands (ev): -20.1763 -20.1747 -20.0306 -20.0290 -19.7900 -19.7887 -19.7073 -19.7066 -13.7520 -13.7272 -13.6677 -13.6481 -12.7525 -12.7342 -12.6853 -12.6567 -11.5380 -11.5220 -11.4979 -11.4868 -8.7541 -8.6898 -8.6014 -8.5820 -7.8690 -7.8552 -6.9057 -6.8678 -6.5522 -6.5505 -6.5193 -6.5144 -6.0484 -6.0123 -5.9371 -5.9320 -5.4346 -5.3528 -5.0279 -4.9895 -4.9390 -4.8934 -4.6837 -4.6364 -4.5224 -4.4812 -4.3548 -4.3289 -4.2743 -4.2636 -4.1508 -4.1193 -4.0633 -3.9727 -3.7377 -3.7140 -3.6692 -3.6577 -3.5680 -3.5430 -3.3619 -3.3182 -3.2113 -3.1974 -3.1031 -3.0954 -2.7718 -2.7683 -2.6999 -2.6979 -2.5399 -2.5168 -1.6825 -1.6801 -1.6001 -1.5973 -1.4693 -1.4666 -1.4027 -1.4014 -1.0467 -1.0416 -0.7044 -0.6397 -0.2795 -0.2690 0.1701 0.1861 0.5697 0.5821 k =-0.4728 0.3587-0.4402 ( 53244 PWs) bands (ev): -20.1764 -20.1747 -20.0308 -20.0288 -19.7905 -19.7882 -19.7073 -19.7066 -13.7613 -13.6963 -13.6959 -13.6412 -12.7609 -12.7229 -12.7009 -12.6427 -11.5569 -11.5404 -11.4742 -11.4737 -8.7870 -8.6692 -8.5872 -8.5819 -7.8749 -7.8490 -6.9267 -6.8508 -6.5525 -6.5503 -6.5214 -6.5118 -6.0662 -5.9953 -5.9375 -5.9290 -5.4662 -5.2915 -5.0753 -5.0094 -4.9046 -4.8842 -4.7014 -4.6535 -4.5169 -4.4373 -4.3439 -4.3390 -4.2865 -4.2770 -4.1535 -4.1065 -4.1009 -3.9293 -3.7377 -3.7147 -3.6694 -3.6608 -3.5876 -3.5316 -3.3792 -3.2940 -3.2200 -3.1991 -3.1022 -3.0928 -2.7664 -2.7658 -2.7052 -2.6998 -2.5500 -2.5048 -1.6842 -1.6799 -1.6015 -1.5961 -1.4741 -1.4703 -1.4000 -1.3981 -1.0477 -1.0368 -0.7386 -0.6088 -0.2828 -0.2631 0.1638 0.1900 0.5647 0.5870 k =-0.4850-1.0760 0.1353 ( 53184 PWs) bands (ev): -20.1283 -20.1269 -20.0631 -20.0614 -19.7493 -19.7487 -19.7367 -19.7358 -13.7855 -13.7851 -13.6755 -13.6748 -12.7499 -12.7494 -12.7097 -12.7092 -11.4929 -11.4928 -11.4816 -11.4814 -8.6476 -8.6468 -8.6029 -8.6021 -7.7818 -7.7805 -6.8165 -6.8157 -6.5353 -6.5335 -6.4637 -6.4634 -6.1054 -6.1046 -5.9800 -5.9797 -5.5561 -5.5554 -5.1952 -5.1943 -5.0740 -5.0735 -4.9031 -4.9022 -4.5101 -4.5091 -4.4560 -4.4545 -4.3394 -4.3384 -4.1618 -4.1613 -4.0343 -4.0337 -3.7566 -3.7550 -3.7238 -3.7226 -3.5439 -3.5428 -3.1635 -3.1625 -3.1316 -3.1307 -2.9812 -2.9808 -2.6738 -2.6727 -2.5675 -2.5656 -2.4907 -2.4900 -1.7220 -1.7219 -1.5738 -1.5725 -1.4470 -1.4465 -1.3505 -1.3502 -0.9625 -0.9611 -0.6046 -0.6032 0.0114 0.0134 0.1979 0.1994 0.5849 0.5868 k =-0.4729-1.0758-0.4399 ( 53192 PWs) bands (ev): -20.1283 -20.1269 -20.0631 -20.0614 -19.7493 -19.7488 -19.7367 -19.7358 -13.7859 -13.7855 -13.6750 -13.6743 -12.7525 -12.7521 -12.7069 -12.7065 -11.4981 -11.4980 -11.4765 -11.4764 -8.6476 -8.6468 -8.6025 -8.6019 -7.7841 -7.7827 -6.8109 -6.8101 -6.5356 -6.5338 -6.4634 -6.4632 -6.1115 -6.1110 -5.9738 -5.9733 -5.5599 -5.5592 -5.1938 -5.1929 -5.1005 -5.1001 -4.8674 -4.8668 -4.5402 -4.5389 -4.4422 -4.4403 -4.3252 -4.3251 -4.1916 -4.1915 -3.9938 -3.9935 -3.7805 -3.7800 -3.7278 -3.7272 -3.5324 -3.5315 -3.1798 -3.1797 -3.1163 -3.1155 -2.9741 -2.9737 -2.6744 -2.6733 -2.5877 -2.5856 -2.4749 -2.4743 -1.7233 -1.7232 -1.5746 -1.5733 -1.4491 -1.4486 -1.3469 -1.3468 -0.9631 -0.9618 -0.6045 -0.6031 0.0108 0.0127 0.1960 0.1975 0.5860 0.5878 k =-0.1576 0.3586-0.1468 ( 53262 PWs) bands (ev): -20.1768 -20.1743 -20.0305 -20.0291 -19.7902 -19.7885 -19.7074 -19.7065 -13.7489 -13.7308 -13.6717 -13.6432 -12.7677 -12.7068 -12.6907 -12.6638 -11.5914 -11.5049 -11.4767 -11.4689 -8.7620 -8.6895 -8.6014 -8.5789 -7.8824 -7.8452 -6.9042 -6.8662 -6.5572 -6.5452 -6.5197 -6.5116 -6.0576 -6.0244 -5.9329 -5.9098 -5.4296 -5.3675 -5.0312 -4.9911 -4.9423 -4.8847 -4.6625 -4.6014 -4.5575 -4.4786 -4.3611 -4.3358 -4.2910 -4.2561 -4.1485 -4.1255 -4.0367 -3.9595 -3.8068 -3.7013 -3.6855 -3.6390 -3.6127 -3.4766 -3.3606 -3.3183 -3.2085 -3.1854 -3.1117 -3.0956 -2.7743 -2.7615 -2.7016 -2.6964 -2.5559 -2.5217 -1.6829 -1.6796 -1.6001 -1.5959 -1.4713 -1.4677 -1.4069 -1.3970 -1.0532 -1.0340 -0.7196 -0.6105 -0.2748 -0.2730 0.1730 0.1834 0.5691 0.5773 k =-0.1697 0.3585 0.4284 ( 53271 PWs) bands (ev): -20.1764 -20.1747 -20.0306 -20.0290 -19.7900 -19.7887 -19.7073 -19.7066 -13.7521 -13.7278 -13.6671 -13.6478 -12.7452 -12.7293 -12.6945 -12.6614 -11.5653 -11.5146 -11.4918 -11.4695 -8.7336 -8.6877 -8.6270 -8.5859 -7.8692 -7.8551 -6.9046 -6.8673 -6.5526 -6.5513 -6.5176 -6.5121 -6.0546 -6.0185 -5.9361 -5.9180 -5.4367 -5.3583 -5.0103 -4.9892 -4.9260 -4.9254 -4.6535 -4.6204 -4.5098 -4.4685 -4.3806 -4.3694 -4.2898 -4.2578 -4.1426 -4.0943 -4.0291 -4.0105 -3.8032 -3.7333 -3.6735 -3.6523 -3.5352 -3.5135 -3.3627 -3.3028 -3.2092 -3.1937 -3.1067 -3.1012 -2.7719 -2.7606 -2.7039 -2.7012 -2.5461 -2.5245 -1.6835 -1.6810 -1.5999 -1.5969 -1.4754 -1.4674 -1.4047 -1.3981 -1.0472 -1.0415 -0.6953 -0.6300 -0.2777 -0.2672 0.1705 0.1834 0.5655 0.5785 k =-0.1636 0.3586 0.1408 ( 53240 PWs) bands (ev): -20.1767 -20.1743 -20.0307 -20.0290 -19.7898 -19.7889 -19.7074 -19.7065 -13.7573 -13.7014 -13.6995 -13.6366 -12.7600 -12.7079 -12.6870 -12.6755 -11.5672 -11.5124 -11.4905 -11.4711 -8.7373 -8.6857 -8.6091 -8.6021 -7.8867 -7.8377 -6.9228 -6.8472 -6.5575 -6.5444 -6.5223 -6.5095 -6.0461 -6.0268 -5.9448 -5.9092 -5.4611 -5.3107 -5.0667 -5.0269 -4.9182 -4.8218 -4.7047 -4.6239 -4.5516 -4.4450 -4.3645 -4.3606 -4.2685 -4.2640 -4.1479 -4.1013 -4.0573 -3.9687 -3.8014 -3.7287 -3.6790 -3.6461 -3.5823 -3.4776 -3.3535 -3.3275 -3.2081 -3.1853 -3.1150 -3.0925 -2.7744 -2.7627 -2.7023 -2.6977 -2.5491 -2.5260 -1.6842 -1.6786 -1.6013 -1.5947 -1.4685 -1.4680 -1.4080 -1.3984 -1.0525 -1.0377 -0.6853 -0.6403 -0.2803 -0.2684 0.1679 0.1906 0.5672 0.5767 k = 0.4849 0.3587-0.1351 ( 53219 PWs) bands (ev): -20.1763 -20.1747 -20.0306 -20.0290 -19.7900 -19.7887 -19.7073 -19.7066 -13.7519 -13.7274 -13.6676 -13.6481 -12.7527 -12.7339 -12.6853 -12.6568 -11.5380 -11.5220 -11.4979 -11.4867 -8.7545 -8.6892 -8.6021 -8.5816 -7.8685 -7.8557 -6.9059 -6.8675 -6.5524 -6.5503 -6.5192 -6.5144 -6.0482 -6.0125 -5.9374 -5.9317 -5.4349 -5.3526 -5.0257 -4.9913 -4.9419 -4.8907 -4.6823 -4.6376 -4.5228 -4.4811 -4.3549 -4.3292 -4.2725 -4.2651 -4.1501 -4.1201 -4.0625 -3.9732 -3.7384 -3.7135 -3.6686 -3.6588 -3.5671 -3.5432 -3.3625 -3.3176 -3.2112 -3.1976 -3.1026 -3.0956 -2.7721 -2.7682 -2.7011 -2.6966 -2.5399 -2.5168 -1.6824 -1.6802 -1.6001 -1.5973 -1.4690 -1.4670 -1.4031 -1.4010 -1.0470 -1.0413 -0.7043 -0.6398 -0.2796 -0.2688 0.1712 0.1848 0.5701 0.5817 ------ SPIN DOWN ---------- k = 0.1576 0.3586 0.1466 ( 53262 PWs) bands (ev): -20.0625 -20.0599 -19.9176 -19.9162 -19.6708 -19.6690 -19.5825 -19.5816 -13.7202 -13.7020 -13.6433 -13.6148 -12.7369 -12.6775 -12.6573 -12.6319 -11.5757 -11.4888 -11.4606 -11.4521 -8.7397 -8.6651 -8.5667 -8.5445 -7.7747 -7.7369 -6.8292 -6.7898 -6.4435 -6.4322 -6.1489 -6.1330 -6.0135 -5.9792 -5.8940 -5.8736 -5.4136 -5.3513 -5.0088 -4.9735 -4.9308 -4.8645 -4.6437 -4.5831 -4.5070 -4.4445 -4.2799 -4.2580 -4.2362 -4.2060 -4.1208 -4.1025 -4.0149 -3.9438 -3.6669 -3.6352 -3.5911 -3.5802 -3.5459 -3.4357 -3.2991 -3.2466 -3.1690 -3.1432 -2.9905 -2.9564 -2.7234 -2.7024 -2.4327 -2.4262 -1.2869 -1.2730 -1.2285 -1.2213 -1.2180 -1.2090 -1.1492 -1.1439 -0.9721 -0.9681 -0.7641 -0.7523 -0.5080 -0.4033 -0.1604 -0.1589 0.2955 0.3047 2.2043 2.2129 k = 0.1697 0.3587-0.4285 ( 53271 PWs) bands (ev): -20.0620 -20.0604 -19.9177 -19.9161 -19.6706 -19.6692 -19.5824 -19.5817 -13.7235 -13.6988 -13.6387 -13.6193 -12.7153 -12.6975 -12.6630 -12.6293 -11.5495 -11.4981 -11.4758 -11.4530 -8.7130 -8.6655 -8.5901 -8.5499 -7.7607 -7.7477 -6.8302 -6.7904 -6.4396 -6.4373 -6.1442 -6.1356 -6.0074 -5.9742 -5.8988 -5.8827 -5.4208 -5.3413 -4.9958 -4.9695 -4.9134 -4.9018 -4.6320 -4.6049 -4.4687 -4.4344 -4.2987 -4.2869 -4.2285 -4.1982 -4.1214 -4.0757 -4.0154 -3.9956 -3.6653 -3.6187 -3.6102 -3.5770 -3.4974 -3.4593 -3.3087 -3.2507 -3.1636 -3.1380 -2.9779 -2.9706 -2.7167 -2.7059 -2.4302 -2.4290 -1.2837 -1.2752 -1.2273 -1.2245 -1.2157 -1.2130 -1.1512 -1.1437 -0.9720 -0.9667 -0.7616 -0.7570 -0.4852 -0.4220 -0.1640 -0.1550 0.2926 0.3058 2.2018 2.2143 k = 0.1637 0.3587-0.1409 ( 53240 PWs) bands (ev): -20.0624 -20.0599 -19.9178 -19.9160 -19.6704 -19.6695 -19.5825 -19.5816 -13.7284 -13.6733 -13.6706 -13.6081 -12.7293 -12.6767 -12.6571 -12.6420 -11.5512 -11.4962 -11.4742 -11.4547 -8.7144 -8.6658 -8.5733 -8.5649 -7.7793 -7.7290 -6.8490 -6.7696 -6.4438 -6.4315 -6.1550 -6.1300 -5.9959 -5.9794 -5.9095 -5.8753 -5.4456 -5.2939 -5.0495 -5.0025 -4.9066 -4.8030 -4.6887 -4.6033 -4.5021 -4.4128 -4.2944 -4.2688 -4.2166 -4.2009 -4.1287 -4.0789 -4.0380 -3.9569 -3.6456 -3.6397 -3.6102 -3.5853 -3.5132 -3.4476 -3.2903 -3.2643 -3.1672 -3.1403 -2.9866 -2.9598 -2.7201 -2.7043 -2.4329 -2.4269 -1.2858 -1.2707 -1.2293 -1.2257 -1.2153 -1.2072 -1.1482 -1.1471 -0.9713 -0.9691 -0.7645 -0.7542 -0.4746 -0.4333 -0.1651 -0.1549 0.2897 0.3107 2.2040 2.2122 k = 0.1575-1.0759 0.1469 ( 53194 PWs) bands (ev): -20.0126 -20.0112 -19.9508 -19.9492 -19.6293 -19.6287 -19.6121 -19.6112 -13.7558 -13.7554 -13.6494 -13.6487 -12.7326 -12.7322 -12.6645 -12.6639 -11.4918 -11.4915 -11.4509 -11.4505 -8.6522 -8.6515 -8.5402 -8.5394 -7.6669 -7.6657 -6.7438 -6.7430 -6.3821 -6.3819 -6.1231 -6.1220 -6.0620 -6.0616 -5.9450 -5.9447 -5.5448 -5.5441 -5.1714 -5.1707 -5.0617 -5.0612 -4.8513 -4.8508 -4.5225 -4.5216 -4.3187 -4.3185 -4.2903 -4.2888 -4.1875 -4.1871 -3.9716 -3.9715 -3.6964 -3.6948 -3.6000 -3.5998 -3.4941 -3.4937 -3.1569 -3.1567 -3.0754 -3.0752 -2.8524 -2.8519 -2.4532 -2.4525 -2.3931 -2.3919 -1.2850 -1.2839 -1.2523 -1.2500 -1.1643 -1.1641 -1.1333 -1.1312 -0.9413 -0.9408 -0.5830 -0.5820 -0.4064 -0.4050 0.0423 0.0443 0.3480 0.3499 2.2147 2.2175 k = 0.1696-1.0758-0.4282 ( 53170 PWs) bands (ev): -20.0126 -20.0112 -19.9508 -19.9492 -19.6293 -19.6287 -19.6121 -19.6112 -13.7559 -13.7555 -13.6493 -13.6486 -12.7299 -12.7294 -12.6674 -12.6668 -11.4884 -11.4881 -11.4543 -11.4538 -8.6499 -8.6492 -8.5424 -8.5416 -7.6692 -7.6680 -6.7372 -6.7364 -6.3815 -6.3812 -6.1235 -6.1223 -6.0479 -6.0474 -5.9662 -5.9656 -5.5382 -5.5374 -5.1791 -5.1785 -5.0788 -5.0780 -4.8425 -4.8419 -4.5212 -4.5198 -4.3254 -4.3233 -4.2660 -4.2652 -4.1462 -4.1459 -4.0238 -4.0232 -3.7016 -3.7004 -3.5803 -3.5799 -3.5049 -3.5041 -3.1494 -3.1491 -3.0936 -3.0930 -2.8426 -2.8420 -2.4534 -2.4527 -2.3935 -2.3923 -1.2995 -1.2975 -1.2382 -1.2361 -1.1649 -1.1648 -1.1326 -1.1306 -0.9409 -0.9403 -0.5824 -0.5814 -0.4078 -0.4063 0.0438 0.0458 0.3454 0.3474 2.2157 2.2185 k = 0.1636-1.0759-0.1407 ( 53228 PWs) bands (ev): -20.0126 -20.0112 -19.9508 -19.9492 -19.6293 -19.6287 -19.6121 -19.6112 -13.7556 -13.7552 -13.6496 -13.6489 -12.7304 -12.7300 -12.6668 -12.6662 -11.4889 -11.4886 -11.4537 -11.4533 -8.6512 -8.6506 -8.5413 -8.5405 -7.6671 -7.6658 -6.7425 -6.7417 -6.3819 -6.3817 -6.1229 -6.1217 -6.0503 -6.0500 -5.9599 -5.9597 -5.5509 -5.5501 -5.1597 -5.1592 -5.0640 -5.0634 -4.8498 -4.8489 -4.5320 -4.5312 -4.3267 -4.3242 -4.2760 -4.2744 -4.1577 -4.1573 -4.0152 -4.0149 -3.6961 -3.6945 -3.5612 -3.5612 -3.5205 -3.5200 -3.1516 -3.1513 -3.0846 -3.0840 -2.8495 -2.8490 -2.4523 -2.4516 -2.3932 -2.3920 -1.2916 -1.2898 -1.2440 -1.2419 -1.1670 -1.1669 -1.1328 -1.1307 -0.9413 -0.9407 -0.5830 -0.5820 -0.4057 -0.4043 0.0412 0.0430 0.3485 0.3504 2.2154 2.2182 k =-0.4849 0.3586 0.1350 ( 53219 PWs) bands (ev): -20.0620 -20.0603 -19.9177 -19.9161 -19.6706 -19.6693 -19.5824 -19.5817 -13.7233 -13.6985 -13.6391 -13.6197 -12.7225 -12.7029 -12.6533 -12.6245 -11.5216 -11.5062 -11.4814 -11.4706 -8.7319 -8.6687 -8.5638 -8.5467 -7.7615 -7.7470 -6.8307 -6.7911 -6.4392 -6.4376 -6.1467 -6.1383 -6.0029 -5.9665 -5.9013 -5.8958 -5.4182 -5.3354 -5.0138 -4.9713 -4.9161 -4.8736 -4.6544 -4.6200 -4.4819 -4.4412 -4.2759 -4.2468 -4.2205 -4.2091 -4.1291 -4.0974 -4.0463 -3.9580 -3.6300 -3.6140 -3.5754 -3.5600 -3.5138 -3.5032 -3.3052 -3.2634 -3.1703 -3.1558 -2.9730 -2.9673 -2.7138 -2.7095 -2.4283 -2.4272 -1.2752 -1.2727 -1.2307 -1.2273 -1.2104 -1.2084 -1.1505 -1.1447 -0.9716 -0.9662 -0.7608 -0.7568 -0.4936 -0.4317 -0.1641 -0.1554 0.2939 0.3076 2.2019 2.2148 k =-0.4728 0.3587-0.4402 ( 53244 PWs) bands (ev): -20.0620 -20.0603 -19.9179 -19.9159 -19.6711 -19.6688 -19.5824 -19.5817 -13.7327 -13.6677 -13.6672 -13.6128 -12.7315 -12.6901 -12.6699 -12.6104 -11.5407 -11.5249 -11.4576 -11.4574 -8.7648 -8.6470 -8.5509 -8.5467 -7.7677 -7.7404 -6.8526 -6.7733 -6.4402 -6.4377 -6.1487 -6.1349 -6.0190 -5.9492 -5.9011 -5.8950 -5.4506 -5.2738 -5.0605 -4.9872 -4.8901 -4.8614 -4.6754 -4.6288 -4.4797 -4.4083 -4.2576 -4.2423 -4.2336 -4.2312 -4.1291 -4.0895 -4.0847 -3.9125 -3.6288 -3.6251 -3.5829 -3.5791 -3.5060 -3.4898 -3.3227 -3.2414 -3.1750 -3.1531 -2.9761 -2.9650 -2.7159 -2.7067 -2.4281 -2.4267 -1.2777 -1.2753 -1.2270 -1.2241 -1.2161 -1.2121 -1.1523 -1.1396 -0.9732 -0.9632 -0.7615 -0.7552 -0.5243 -0.4012 -0.1684 -0.1510 0.2878 0.3125 2.1968 2.2204 k =-0.4850-1.0760 0.1353 ( 53184 PWs) bands (ev): -20.0126 -20.0112 -19.9508 -19.9492 -19.6292 -19.6287 -19.6121 -19.6112 -13.7575 -13.7571 -13.6476 -13.6469 -12.7216 -12.7211 -12.6761 -12.6756 -11.4768 -11.4768 -11.4653 -11.4651 -8.6276 -8.6268 -8.5663 -8.5654 -7.6703 -7.6690 -6.7386 -6.7378 -6.3811 -6.3809 -6.1173 -6.1162 -6.0606 -6.0599 -5.9462 -5.9459 -5.5431 -5.5425 -5.1794 -5.1786 -5.0538 -5.0533 -4.8793 -4.8783 -4.4763 -4.4753 -4.3646 -4.3626 -4.2788 -4.2771 -4.1421 -4.1416 -4.0227 -4.0222 -3.7020 -3.7005 -3.5943 -3.5937 -3.5087 -3.5077 -3.1270 -3.1266 -3.0610 -3.0605 -2.8693 -2.8688 -2.4530 -2.4523 -2.3925 -2.3913 -1.2860 -1.2842 -1.2578 -1.2559 -1.1675 -1.1673 -1.1331 -1.1309 -0.9419 -0.9413 -0.5823 -0.5813 -0.3987 -0.3974 0.0431 0.0450 0.3484 0.3503 2.2147 2.2175 k =-0.4729-1.0758-0.4399 ( 53192 PWs) bands (ev): -20.0126 -20.0113 -19.9508 -19.9492 -19.6292 -19.6287 -19.6121 -19.6112 -13.7579 -13.7575 -13.6472 -13.6464 -12.7240 -12.7236 -12.6736 -12.6731 -11.4821 -11.4821 -11.4601 -11.4600 -8.6271 -8.6263 -8.5664 -8.5656 -7.6726 -7.6714 -6.7324 -6.7317 -6.3810 -6.3808 -6.1185 -6.1177 -6.0681 -6.0673 -5.9383 -5.9378 -5.5470 -5.5463 -5.1785 -5.1777 -5.0805 -5.0802 -4.8406 -4.8400 -4.5058 -4.5045 -4.3463 -4.3441 -4.2721 -4.2716 -4.1758 -4.1756 -3.9815 -3.9813 -3.6983 -3.6972 -3.6288 -3.6287 -3.4902 -3.4897 -3.1381 -3.1375 -3.0531 -3.0529 -2.8659 -2.8654 -2.4567 -2.4561 -2.3905 -2.3893 -1.2810 -1.2808 -1.2640 -1.2624 -1.1637 -1.1637 -1.1346 -1.1325 -0.9419 -0.9414 -0.5826 -0.5816 -0.3979 -0.3966 0.0433 0.0451 0.3466 0.3484 2.2144 2.2172 k =-0.1576 0.3586-0.1468 ( 53262 PWs) bands (ev): -20.0625 -20.0599 -19.9176 -19.9162 -19.6708 -19.6691 -19.5825 -19.5816 -13.7200 -13.7022 -13.6433 -13.6147 -12.7370 -12.6770 -12.6577 -12.6319 -11.5757 -11.4888 -11.4605 -11.4521 -8.7400 -8.6647 -8.5664 -8.5450 -7.7750 -7.7366 -6.8292 -6.7898 -6.4434 -6.4323 -6.1489 -6.1329 -6.0135 -5.9790 -5.8940 -5.8738 -5.4134 -5.3512 -5.0120 -4.9713 -4.9299 -4.8645 -4.6429 -4.5840 -4.5071 -4.4445 -4.2799 -4.2580 -4.2373 -4.2045 -4.1207 -4.1018 -4.0156 -3.9435 -3.6670 -3.6353 -3.5905 -3.5813 -3.5455 -3.4356 -3.2992 -3.2468 -3.1687 -3.1434 -2.9905 -2.9564 -2.7233 -2.7026 -2.4328 -2.4261 -1.2856 -1.2738 -1.2284 -1.2213 -1.2184 -1.2091 -1.1497 -1.1433 -0.9718 -0.9684 -0.7643 -0.7521 -0.5080 -0.4034 -0.1601 -0.1590 0.2956 0.3047 2.2062 2.2110 k =-0.1697 0.3585 0.4284 ( 53271 PWs) bands (ev): -20.0620 -20.0603 -19.9177 -19.9161 -19.6706 -19.6693 -19.5824 -19.5817 -13.7234 -13.6990 -13.6386 -13.6194 -12.7154 -12.6974 -12.6630 -12.6293 -11.5494 -11.4982 -11.4756 -11.4531 -8.7130 -8.6656 -8.5895 -8.5504 -7.7615 -7.7469 -6.8298 -6.7908 -6.4392 -6.4377 -6.1434 -6.1363 -6.0075 -5.9740 -5.8989 -5.8828 -5.4207 -5.3415 -4.9964 -4.9689 -4.9116 -4.9040 -4.6314 -4.6055 -4.4688 -4.4341 -4.2987 -4.2857 -4.2293 -4.1982 -4.1218 -4.0751 -4.0158 -3.9954 -3.6655 -3.6193 -3.6093 -3.5769 -3.4980 -3.4587 -3.3086 -3.2513 -3.1635 -3.1379 -2.9778 -2.9707 -2.7164 -2.7063 -2.4305 -2.4286 -1.2819 -1.2766 -1.2280 -1.2240 -1.2165 -1.2125 -1.1505 -1.1443 -0.9719 -0.9669 -0.7621 -0.7564 -0.4855 -0.4219 -0.1643 -0.1545 0.2931 0.3053 2.2023 2.2139 k =-0.1636 0.3586 0.1408 ( 53240 PWs) bands (ev): -20.0624 -20.0599 -19.9178 -19.9160 -19.6704 -19.6695 -19.5825 -19.5816 -13.7284 -13.6733 -13.6706 -13.6081 -12.7293 -12.6766 -12.6573 -12.6419 -11.5512 -11.4961 -11.4744 -11.4546 -8.7150 -8.6650 -8.5732 -8.5652 -7.7796 -7.7288 -6.8487 -6.7699 -6.4438 -6.4315 -6.1545 -6.1305 -5.9961 -5.9792 -5.9092 -5.8755 -5.4454 -5.2941 -5.0513 -5.0010 -4.9058 -4.8036 -4.6886 -4.6041 -4.5022 -4.4131 -4.2944 -4.2672 -4.2162 -4.2026 -4.1282 -4.0783 -4.0383 -3.9570 -3.6461 -3.6388 -3.6124 -3.5837 -3.5126 -3.4480 -3.2904 -3.2644 -3.1671 -3.1404 -2.9867 -2.9597 -2.7202 -2.7043 -2.4329 -2.4269 -1.2841 -1.2720 -1.2290 -1.2265 -1.2157 -1.2067 -1.1501 -1.1452 -0.9711 -0.9693 -0.7648 -0.7540 -0.4747 -0.4333 -0.1649 -0.1550 0.2895 0.3109 2.2045 2.2117 k = 0.4849 0.3587-0.1351 ( 53219 PWs) bands (ev): -20.0620 -20.0603 -19.9177 -19.9161 -19.6706 -19.6693 -19.5824 -19.5817 -13.7232 -13.6987 -13.6390 -13.6197 -12.7228 -12.7026 -12.6534 -12.6245 -11.5217 -11.5062 -11.4814 -11.4705 -8.7323 -8.6681 -8.5647 -8.5462 -7.7610 -7.7475 -6.8310 -6.7908 -6.4391 -6.4378 -6.1472 -6.1377 -6.0027 -5.9667 -5.9015 -5.8957 -5.4185 -5.3352 -5.0118 -4.9729 -4.9188 -4.8711 -4.6532 -4.6211 -4.4824 -4.4409 -4.2755 -4.2478 -4.2194 -4.2100 -4.1285 -4.0981 -4.0456 -3.9584 -3.6309 -3.6147 -3.5754 -3.5581 -3.5140 -3.5034 -3.3054 -3.2633 -3.1701 -3.1562 -2.9731 -2.9671 -2.7141 -2.7092 -2.4286 -2.4269 -1.2743 -1.2735 -1.2300 -1.2279 -1.2104 -1.2085 -1.1513 -1.1439 -0.9713 -0.9665 -0.7605 -0.7571 -0.4933 -0.4320 -0.1646 -0.1548 0.2948 0.3067 2.2024 2.2142 highest occupied, lowest unoccupied level (ev): 0.5946 2.1968 ! total energy = -693.89403773 Ry Harris-Foulkes estimate = -693.89403773 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -758.67909507 Ry hartree contribution = 450.32705719 Ry xc contribution = -174.37741963 Ry ewald contribution = -211.16458021 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00126264 -0.00015858 0.00131039 atom 3 type 3 force = 0.00140514 -0.00048434 0.00021633 atom 4 type 2 force = -0.00044036 0.00189167 0.00074590 atom 5 type 4 force = -0.00111167 -0.00026446 -0.00141479 atom 6 type 2 force = -0.00194250 -0.00104428 0.00108813 atom 7 type 4 force = 0.00027956 -0.00029317 0.00059440 atom 8 type 4 force = -0.00012456 -0.00078136 -0.00057259 atom 9 type 4 force = 0.00150016 -0.00011516 0.00024691 atom 10 type 2 force = 0.00163948 -0.00127668 0.00066262 atom 11 type 2 force = 0.00177992 -0.00100166 -0.00115483 atom 12 type 4 force = -0.00042126 -0.00078965 -0.00038173 atom 13 type 4 force = 0.00027440 -0.00006950 0.00063464 atom 14 type 4 force = -0.00040814 -0.00015865 0.00150600 atom 15 type 2 force = 0.00022417 -0.00034925 0.00122818 atom 16 type 3 force = 0.00126264 0.00015858 -0.00131039 atom 17 type 3 force = -0.00140514 0.00048434 -0.00021633 atom 18 type 2 force = 0.00044036 -0.00189167 -0.00074590 atom 19 type 4 force = 0.00111167 0.00026446 0.00141479 atom 20 type 2 force = 0.00194250 0.00104428 -0.00108813 atom 21 type 4 force = -0.00027956 0.00029317 -0.00059440 atom 22 type 4 force = 0.00012456 0.00078136 0.00057259 atom 23 type 4 force = -0.00150016 0.00011516 -0.00024691 atom 24 type 2 force = -0.00163948 0.00127668 -0.00066262 atom 25 type 2 force = -0.00177992 0.00100166 0.00115483 atom 26 type 4 force = 0.00042126 0.00078965 0.00038173 atom 27 type 4 force = -0.00027440 0.00006950 -0.00063464 atom 28 type 4 force = 0.00040814 0.00015865 -0.00150600 atom 29 type 2 force = -0.00022417 0.00034925 -0.00122818 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = 0.00138705 -0.00005859 -0.00117924 atom 32 type 3 force = -0.00155013 -0.00088603 -0.00037818 atom 33 type 2 force = 0.00146289 0.00184230 -0.00133118 atom 34 type 4 force = 0.00104438 -0.00025397 0.00154639 atom 35 type 2 force = 0.00205325 -0.00090050 -0.00143273 atom 36 type 4 force = -0.00030193 -0.00041093 -0.00052869 atom 37 type 4 force = 0.00013892 -0.00082203 0.00056052 atom 38 type 4 force = -0.00151988 -0.00015502 -0.00017143 atom 39 type 2 force = -0.00245103 -0.00129603 -0.00022385 atom 40 type 2 force = -0.00142044 -0.00108894 0.00114886 atom 41 type 4 force = 0.00044272 -0.00075774 0.00034158 atom 42 type 4 force = -0.00037308 0.00007095 -0.00058417 atom 43 type 4 force = 0.00037678 -0.00020180 -0.00153935 atom 44 type 2 force = -0.00072493 -0.00005894 -0.00060195 atom 45 type 3 force = -0.00138705 0.00005859 0.00117924 atom 46 type 3 force = 0.00155013 0.00088603 0.00037818 atom 47 type 2 force = -0.00146289 -0.00184230 0.00133118 atom 48 type 4 force = -0.00104438 0.00025397 -0.00154639 atom 49 type 2 force = -0.00205325 0.00090050 0.00143273 atom 50 type 4 force = 0.00030193 0.00041093 0.00052869 atom 51 type 4 force = -0.00013892 0.00082203 -0.00056052 atom 52 type 4 force = 0.00151988 0.00015502 0.00017143 atom 53 type 2 force = 0.00245103 0.00129603 0.00022385 atom 54 type 2 force = 0.00142044 0.00108894 -0.00114886 atom 55 type 4 force = -0.00044272 0.00075774 -0.00034158 atom 56 type 4 force = 0.00037308 -0.00007095 0.00058417 atom 57 type 4 force = -0.00037678 0.00020180 0.00153935 atom 58 type 2 force = 0.00072493 0.00005894 0.00060195 Total force = 0.012998 Total SCF correction = 0.000055 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.58 0.00000283 0.00000071 -0.00000662 0.42 0.10 -0.97 0.00000071 -0.00000412 -0.00000027 0.10 -0.61 -0.04 -0.00000662 -0.00000027 -0.00001062 -0.97 -0.04 -1.56 number of scf cycles = 19 number of bfgs steps = 18 enthalpy old = -693.8936072292 Ry enthalpy new = -693.8940377288 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0194054346 bohr new conv_thr = 0.0000000245 Ry new unit-cell volume = 4142.79970 a.u.^3 ( 613.89957 Ang^3 ) density = 1.41608 g/cm^3 CELL_PARAMETERS (angstrom) 10.708397069 -0.000805981 0.231732424 -0.000346081 4.790000632 0.001062136 -0.210439060 0.002584872 11.963879660 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.765026438 0.968196925 12.104118130 O 0.520862969 0.923852370 10.362717801 C 9.354892735 2.388793183 10.255717640 H 8.994740292 3.215009525 9.645044733 C 0.735950312 2.561149248 8.647048194 H 1.428321701 1.856254240 8.174243527 H 1.329046409 3.372342971 9.096888641 H 0.078999083 3.011337432 7.894342071 C 8.503791843 1.930525826 11.278362156 C 7.179741618 2.629098151 11.482716542 H 7.525616453 3.403640809 0.286696614 H 6.426916701 1.918045023 11.842410816 H 6.838107330 3.117124277 10.562834889 C -0.064737053 1.894930663 9.739394675 O 1.732585490 3.823582598 0.092556090 O 9.976748958 3.867927153 1.833956429 C 1.142719193 2.402986340 1.940956590 H 1.502871636 1.576769998 2.551629487 C 9.761661616 2.230630275 3.549626026 H 9.069290226 2.935525283 4.022430703 H 9.168565518 1.419436552 3.099785579 H 10.418612855 1.780442091 4.302332160 C 1.993820084 2.861253696 0.918312064 C 3.317870310 2.162681372 0.713957678 H 2.971995474 1.388138714 11.909977616 H 4.070695227 2.873734500 0.354263414 H 3.659504597 1.674655246 1.633839331 C 10.562348981 2.896848860 2.457279555 Cu 5.248805969 2.395889761 6.098337110 O 6.984706100 3.356312706 6.196814045 O 4.513834772 3.323345374 7.692852635 C 6.391454842 -0.005157280 8.035910739 H 6.750912199 0.822024476 8.645759062 C 4.301973879 0.165835589 9.413014383 H 3.609943092 4.249974479 9.886736067 H 3.707715243 0.977555012 8.965892144 H 4.960142523 0.614842655 10.165465726 C 7.243808787 4.323196321 7.017681692 C 8.567628934 0.232389383 6.809622619 H 8.429481715 1.008986599 6.041673089 H 9.319966086 4.311808508 6.450187182 H 8.910215039 0.721685298 7.728462192 C 5.101160079 4.291618503 8.319747804 O 3.512905838 1.435466817 5.999860175 O 5.983777156 1.468434149 4.503821596 C 4.106157086 4.796936803 4.160763481 H 3.746699728 3.969755047 3.550915158 C 6.195638059 4.625943934 2.783659847 H 6.887668836 0.541805044 2.309938153 H 6.789896684 3.814224511 3.230782076 H 5.537469404 4.176936867 2.031208505 C 3.253803140 0.468583202 5.178992538 C 1.929982993 4.559390140 5.387051601 H 2.068130213 3.782792924 6.155001131 H 1.177645841 0.479971014 5.746487049 H 1.587396889 4.070094225 4.468212039 C 5.396451859 0.500161020 3.876926427 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.24493, renormalised to 178.00000 total cpu time spent up to now is 7339.7 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.8 total cpu time spent up to now is 7389.2 secs total energy = -693.88889810 Ry Harris-Foulkes estimate = -692.96536196 Ry estimated scf accuracy < 0.00570619 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.21E-06, avg # of iterations = 4.0 total cpu time spent up to now is 7429.4 secs total energy = -693.89149162 Ry Harris-Foulkes estimate = -693.90111347 Ry estimated scf accuracy < 0.02977980 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.21E-06, avg # of iterations = 4.0 total cpu time spent up to now is 7459.3 secs total energy = -693.89424388 Ry Harris-Foulkes estimate = -693.89466515 Ry estimated scf accuracy < 0.00161108 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.05E-07, avg # of iterations = 2.0 total cpu time spent up to now is 7478.8 secs total energy = -693.89410144 Ry Harris-Foulkes estimate = -693.89436284 Ry estimated scf accuracy < 0.00064533 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.63E-07, avg # of iterations = 3.2 total cpu time spent up to now is 7503.2 secs total energy = -693.89424454 Ry Harris-Foulkes estimate = -693.89425350 Ry estimated scf accuracy < 0.00002419 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.36E-08, avg # of iterations = 4.0 total cpu time spent up to now is 7535.6 secs total energy = -693.89425103 Ry Harris-Foulkes estimate = -693.89425482 Ry estimated scf accuracy < 0.00001180 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.63E-09, avg # of iterations = 3.0 total cpu time spent up to now is 7557.3 secs total energy = -693.89425175 Ry Harris-Foulkes estimate = -693.89425222 Ry estimated scf accuracy < 0.00000112 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.28E-10, avg # of iterations = 4.0 total cpu time spent up to now is 7589.7 secs total energy = -693.89425208 Ry Harris-Foulkes estimate = -693.89425213 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.80E-11, avg # of iterations = 4.1 total cpu time spent up to now is 7620.6 secs total energy = -693.89425210 Ry Harris-Foulkes estimate = -693.89425212 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 10 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.05E-11, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 8.5622 magn: 0.6231 constr: 0.0000 atom: 2 charge: 3.4689 magn: 0.0637 constr: 0.0000 atom: 3 charge: 3.4644 magn: 0.0642 constr: 0.0000 atom: 4 charge: 0.6305 magn: 0.0013 constr: 0.0000 atom: 5 charge: 0.3927 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6397 magn: 0.0020 constr: 0.0000 atom: 7 charge: 0.4333 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.4013 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4102 magn: 0.0003 constr: 0.0000 atom: 10 charge: 0.6121 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6380 magn: 0.0019 constr: 0.0000 atom: 12 charge: 0.4058 magn: -0.0001 constr: 0.0000 atom: 13 charge: 0.4312 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.4054 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6078 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.4689 magn: 0.0637 constr: 0.0000 atom: 17 charge: 3.4644 magn: 0.0642 constr: 0.0000 atom: 18 charge: 0.6305 magn: 0.0013 constr: 0.0000 atom: 19 charge: 0.3927 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6397 magn: 0.0020 constr: 0.0000 atom: 21 charge: 0.4333 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.4013 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4102 magn: 0.0003 constr: 0.0000 atom: 24 charge: 0.6121 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6380 magn: 0.0019 constr: 0.0000 atom: 26 charge: 0.4058 magn: -0.0001 constr: 0.0000 atom: 27 charge: 0.4312 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.4054 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6078 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5619 magn: 0.6233 constr: 0.0000 atom: 31 charge: 3.4689 magn: 0.0637 constr: 0.0000 atom: 32 charge: 3.4665 magn: 0.0642 constr: 0.0000 atom: 33 charge: 0.6304 magn: 0.0013 constr: 0.0000 atom: 34 charge: 0.3934 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6410 magn: 0.0020 constr: 0.0000 atom: 36 charge: 0.4333 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.4017 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4089 magn: 0.0003 constr: 0.0000 atom: 39 charge: 0.6108 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6377 magn: 0.0019 constr: 0.0000 atom: 41 charge: 0.4057 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4308 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.4046 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6098 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.4689 magn: 0.0637 constr: 0.0000 atom: 46 charge: 3.4665 magn: 0.0642 constr: 0.0000 atom: 47 charge: 0.6304 magn: 0.0013 constr: 0.0000 atom: 48 charge: 0.3934 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6410 magn: 0.0020 constr: 0.0000 atom: 50 charge: 0.4333 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.4017 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4089 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.6108 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6377 magn: 0.0019 constr: 0.0000 atom: 55 charge: 0.4057 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4308 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.4046 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6098 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 7645.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1574 0.3589 0.1464 ( 53262 PWs) bands (ev): -20.1858 -20.1834 -20.0393 -20.0376 -19.8029 -19.7999 -19.7199 -19.7171 -13.7624 -13.7440 -13.6852 -13.6569 -12.7807 -12.7218 -12.7048 -12.6788 -11.5983 -11.5135 -11.4853 -11.4781 -8.7691 -8.6964 -8.6076 -8.5859 -7.8909 -7.8541 -6.9105 -6.8722 -6.5650 -6.5526 -6.5327 -6.5247 -6.0668 -6.0336 -5.9423 -5.9188 -5.4347 -5.3735 -5.0344 -4.9983 -4.9513 -4.8900 -4.6690 -4.6080 -4.5687 -4.4907 -4.3723 -4.3450 -4.2995 -4.2700 -4.1616 -4.1345 -4.0462 -3.9707 -3.8147 -3.7122 -3.6967 -3.6500 -3.6182 -3.4849 -3.3630 -3.3226 -3.2153 -3.1915 -3.1204 -3.1047 -2.7800 -2.7669 -2.7068 -2.7038 -2.5700 -2.5339 -1.6914 -1.6873 -1.6125 -1.6086 -1.4787 -1.4766 -1.4185 -1.4085 -1.0665 -1.0476 -0.7354 -0.6263 -0.2826 -0.2810 0.1595 0.1698 0.5583 0.5705 k = 0.1698 0.3590-0.4281 ( 53271 PWs) bands (ev): -20.1854 -20.1839 -20.0394 -20.0375 -19.8028 -19.8000 -19.7199 -19.7172 -13.7655 -13.7411 -13.6808 -13.6613 -12.7587 -12.7432 -12.7092 -12.6764 -11.5728 -11.5226 -11.5006 -11.4786 -8.7413 -8.6950 -8.6329 -8.5924 -7.8773 -7.8645 -6.9113 -6.8729 -6.5616 -6.5579 -6.5307 -6.5247 -6.0637 -6.0279 -5.9450 -5.9275 -5.4421 -5.3639 -5.0165 -4.9949 -4.9348 -4.9296 -4.6596 -4.6270 -4.5232 -4.4806 -4.3906 -4.3788 -4.2989 -4.2708 -4.1541 -4.1038 -4.0384 -4.0214 -3.8115 -3.7442 -3.6834 -3.6635 -3.5421 -3.5219 -3.3658 -3.3064 -3.2160 -3.2001 -3.1155 -3.1100 -2.7775 -2.7671 -2.7107 -2.7066 -2.5602 -2.5365 -1.6920 -1.6887 -1.6126 -1.6092 -1.4828 -1.4766 -1.4165 -1.4090 -1.0613 -1.0543 -0.7111 -0.6459 -0.2855 -0.2752 0.1562 0.1706 0.5557 0.5708 k = 0.1636 0.3589-0.1409 ( 53240 PWs) bands (ev): -20.1858 -20.1835 -20.0394 -20.0375 -19.8027 -19.8001 -19.7199 -19.7171 -13.7706 -13.7145 -13.7133 -13.6502 -12.7733 -12.7221 -12.7020 -12.6901 -11.5744 -11.5208 -11.4992 -11.4801 -8.7440 -8.6940 -8.6153 -8.6082 -7.8952 -7.8466 -6.9295 -6.8527 -6.5651 -6.5517 -6.5358 -6.5224 -6.0552 -6.0360 -5.9545 -5.9180 -5.4663 -5.3172 -5.0711 -5.0326 -4.9268 -4.8284 -4.7088 -4.6319 -4.5637 -4.4559 -4.3742 -4.3728 -4.2797 -4.2743 -4.1556 -4.1144 -4.0682 -3.9787 -3.8102 -3.7394 -3.6908 -3.6546 -3.5900 -3.4857 -3.3569 -3.3307 -3.2147 -3.1914 -3.1234 -3.1016 -2.7806 -2.7682 -2.7085 -2.7041 -2.5637 -2.5376 -1.6925 -1.6863 -1.6139 -1.6071 -1.4773 -1.4754 -1.4195 -1.4102 -1.0661 -1.0511 -0.7008 -0.6565 -0.2879 -0.2766 0.1547 0.1766 0.5574 0.5689 k = 0.1573-1.0766 0.1467 ( 53194 PWs) bands (ev): -20.1381 -20.1364 -20.0710 -20.0695 -19.7630 -19.7602 -19.7485 -19.7460 -13.7968 -13.7966 -13.6904 -13.6903 -12.7752 -12.7748 -12.7127 -12.7122 -11.5155 -11.5152 -11.4760 -11.4759 -8.6786 -8.6783 -8.5825 -8.5823 -7.7877 -7.7875 -6.8282 -6.8282 -6.5436 -6.5428 -6.4800 -6.4789 -6.1145 -6.1141 -5.9907 -5.9904 -5.5657 -5.5654 -5.1969 -5.1942 -5.0921 -5.0915 -4.8859 -4.8848 -4.5750 -4.5734 -4.4229 -4.4227 -4.3522 -4.3519 -4.2087 -4.2082 -3.9950 -3.9946 -3.7553 -3.7552 -3.7301 -3.7290 -3.5683 -3.5679 -3.1919 -3.1915 -3.1393 -3.1391 -2.9684 -2.9676 -2.6794 -2.6787 -2.5972 -2.5960 -2.4701 -2.4698 -1.7293 -1.7288 -1.5890 -1.5869 -1.4527 -1.4511 -1.3620 -1.3614 -0.9793 -0.9772 -0.6290 -0.6276 -0.0042 -0.0028 0.1839 0.1853 0.5805 0.5831 k = 0.1697-1.0765-0.4278 ( 53170 PWs) bands (ev): -20.1381 -20.1364 -20.0710 -20.0695 -19.7630 -19.7602 -19.7485 -19.7460 -13.7970 -13.7967 -13.6903 -13.6902 -12.7725 -12.7721 -12.7155 -12.7150 -11.5123 -11.5119 -11.4792 -11.4790 -8.6763 -8.6759 -8.5849 -8.5847 -7.7898 -7.7896 -6.8221 -6.8219 -6.5439 -6.5431 -6.4794 -6.4784 -6.1022 -6.1022 -6.0093 -6.0089 -5.5571 -5.5567 -5.2044 -5.2017 -5.1145 -5.1141 -4.8768 -4.8757 -4.5635 -4.5613 -4.4338 -4.4328 -4.3315 -4.3303 -4.1685 -4.1678 -4.0440 -4.0437 -3.7639 -3.7632 -3.7357 -3.7347 -3.5498 -3.5488 -3.1886 -3.1880 -3.1544 -3.1538 -2.9657 -2.9645 -2.6806 -2.6799 -2.5676 -2.5656 -2.4946 -2.4936 -1.7301 -1.7296 -1.5890 -1.5869 -1.4528 -1.4512 -1.3608 -1.3602 -0.9788 -0.9767 -0.6303 -0.6289 -0.0024 -0.0010 0.1788 0.1804 0.5835 0.5861 k = 0.1635-1.0766-0.1406 ( 53228 PWs) bands (ev): -20.1381 -20.1364 -20.0710 -20.0695 -19.7630 -19.7602 -19.7485 -19.7460 -13.7967 -13.7965 -13.6906 -13.6904 -12.7730 -12.7726 -12.7150 -12.7145 -11.5129 -11.5124 -11.4786 -11.4784 -8.6775 -8.6772 -8.5838 -8.5836 -7.7878 -7.7876 -6.8271 -6.8269 -6.5437 -6.5429 -6.4798 -6.4787 -6.1049 -6.1045 -6.0033 -6.0030 -5.5711 -5.5710 -5.1857 -5.1829 -5.0927 -5.0919 -4.8863 -4.8852 -4.5895 -4.5877 -4.4149 -4.4136 -4.3503 -4.3490 -4.1788 -4.1782 -4.0371 -4.0368 -3.7524 -3.7519 -3.7154 -3.7137 -3.5733 -3.5724 -3.1800 -3.1795 -3.1578 -3.1572 -2.9680 -2.9672 -2.6792 -2.6786 -2.5750 -2.5737 -2.4882 -2.4879 -1.7278 -1.7274 -1.5888 -1.5867 -1.4534 -1.4519 -1.3623 -1.3617 -0.9790 -0.9769 -0.6288 -0.6274 -0.0064 -0.0052 0.1856 0.1868 0.5812 0.5838 k =-0.4845 0.3588 0.1351 ( 53219 PWs) bands (ev): -20.1853 -20.1839 -20.0394 -20.0375 -19.8028 -19.8000 -19.7198 -19.7172 -13.7652 -13.7407 -13.6813 -13.6617 -12.7659 -12.7480 -12.7000 -12.6718 -11.5462 -11.5298 -11.5066 -11.4953 -8.7613 -8.6973 -8.6077 -8.5885 -7.8777 -7.8639 -6.9120 -6.8736 -6.5592 -6.5584 -6.5327 -6.5273 -6.0579 -6.0218 -5.9463 -5.9406 -5.4397 -5.3585 -5.0339 -4.9961 -4.9460 -4.8993 -4.6894 -4.6429 -4.5355 -4.4932 -4.3651 -4.3376 -4.2875 -4.2747 -4.1612 -4.1292 -4.0714 -3.9831 -3.7484 -3.7254 -3.6788 -3.6693 -3.5753 -3.5504 -3.3645 -3.3216 -3.2171 -3.2039 -3.1117 -3.1044 -2.7785 -2.7737 -2.7062 -2.7040 -2.5532 -2.5298 -1.6906 -1.6879 -1.6129 -1.6096 -1.4778 -1.4743 -1.4146 -1.4128 -1.0602 -1.0551 -0.7200 -0.6557 -0.2874 -0.2769 0.1567 0.1723 0.5607 0.5735 k =-0.4720 0.3589-0.4394 ( 53244 PWs) bands (ev): -20.1854 -20.1839 -20.0396 -20.0374 -19.8031 -19.7997 -19.7198 -19.7172 -13.7745 -13.7102 -13.7092 -13.6548 -12.7741 -12.7368 -12.7156 -12.6580 -11.5649 -11.5480 -11.4829 -11.4827 -8.7939 -8.6766 -8.5935 -8.5887 -7.8838 -7.8576 -6.9331 -6.8564 -6.5596 -6.5582 -6.5352 -6.5243 -6.0753 -6.0047 -5.9472 -5.9376 -5.4710 -5.2982 -5.0815 -5.0142 -4.9121 -4.8914 -4.7053 -4.6615 -4.5297 -4.4491 -4.3538 -4.3496 -4.2993 -4.2859 -4.1681 -4.1124 -4.1097 -3.9407 -3.7481 -3.7261 -3.6784 -3.6724 -3.5949 -3.5388 -3.3816 -3.2980 -3.2264 -3.2052 -3.1110 -3.1016 -2.7727 -2.7713 -2.7112 -2.7064 -2.5635 -2.5177 -1.6922 -1.6878 -1.6142 -1.6085 -1.4824 -1.4785 -1.4117 -1.4093 -1.0612 -1.0504 -0.7543 -0.6247 -0.2905 -0.2713 0.1505 0.1762 0.5559 0.5782 k =-0.4846-1.0767 0.1354 ( 53184 PWs) bands (ev): -20.1381 -20.1364 -20.0710 -20.0695 -19.7629 -19.7602 -19.7485 -19.7460 -13.7985 -13.7983 -13.6886 -13.6885 -12.7646 -12.7642 -12.7238 -12.7233 -11.5010 -11.5009 -11.4900 -11.4899 -8.6543 -8.6540 -8.6082 -8.6079 -7.7911 -7.7907 -6.8228 -6.8226 -6.5413 -6.5405 -6.4791 -6.4781 -6.1152 -6.1145 -5.9897 -5.9896 -5.5621 -5.5617 -5.2039 -5.2019 -5.0819 -5.0808 -4.9133 -4.9120 -4.5211 -4.5192 -4.4644 -4.4629 -4.3527 -4.3517 -4.1705 -4.1698 -4.0440 -4.0433 -3.7655 -3.7647 -3.7352 -3.7335 -3.5517 -3.5510 -3.1659 -3.1648 -3.1334 -3.1325 -2.9850 -2.9845 -2.6799 -2.6792 -2.5805 -2.5787 -2.4960 -2.4951 -1.7276 -1.7272 -1.5880 -1.5859 -1.4549 -1.4533 -1.3632 -1.3625 -0.9784 -0.9763 -0.6202 -0.6189 -0.0036 -0.0022 0.1857 0.1869 0.5757 0.5784 k =-0.4722-1.0766-0.4391 ( 53192 PWs) bands (ev): -20.1381 -20.1364 -20.0710 -20.0695 -19.7630 -19.7602 -19.7485 -19.7460 -13.7989 -13.7987 -13.6882 -13.6881 -12.7670 -12.7667 -12.7212 -12.7208 -11.5060 -11.5060 -11.4851 -11.4851 -8.6542 -8.6538 -8.6079 -8.6077 -7.7932 -7.7929 -6.8172 -6.8172 -6.5416 -6.5409 -6.4788 -6.4779 -6.1211 -6.1210 -5.9836 -5.9834 -5.5658 -5.5655 -5.2024 -5.2003 -5.1081 -5.1077 -4.8780 -4.8767 -4.5509 -4.5487 -4.4509 -4.4492 -4.3387 -4.3376 -4.2003 -4.1999 -4.0037 -4.0036 -3.7902 -3.7895 -3.7382 -3.7377 -3.5407 -3.5402 -3.1818 -3.1815 -3.1181 -3.1177 -2.9777 -2.9774 -2.6804 -2.6797 -2.5998 -2.5979 -2.4814 -2.4805 -1.7288 -1.7284 -1.5889 -1.5868 -1.4570 -1.4555 -1.3596 -1.3591 -0.9790 -0.9769 -0.6201 -0.6187 -0.0041 -0.0029 0.1838 0.1850 0.5767 0.5793 k =-0.1573 0.3589-0.1465 ( 53262 PWs) bands (ev): -20.1858 -20.1834 -20.0393 -20.0376 -19.8029 -19.7999 -19.7199 -19.7172 -13.7624 -13.7440 -13.6852 -13.6569 -12.7808 -12.7214 -12.7051 -12.6789 -11.5983 -11.5135 -11.4853 -11.4781 -8.7692 -8.6963 -8.6076 -8.5859 -7.8910 -7.8540 -6.9105 -6.8722 -6.5649 -6.5528 -6.5327 -6.5247 -6.0664 -6.0340 -5.9423 -5.9188 -5.4347 -5.3732 -5.0360 -4.9980 -4.9502 -4.8903 -4.6681 -4.6092 -4.5688 -4.4905 -4.3707 -4.3473 -4.3004 -4.2680 -4.1613 -4.1343 -4.0465 -3.9707 -3.8153 -3.7124 -3.6967 -3.6497 -3.6179 -3.4849 -3.3629 -3.3226 -3.2145 -3.1920 -3.1206 -3.1045 -2.7807 -2.7666 -2.7075 -2.7028 -2.5695 -2.5347 -1.6911 -1.6876 -1.6129 -1.6082 -1.4800 -1.4752 -1.4184 -1.4088 -1.0664 -1.0477 -0.7355 -0.6264 -0.2826 -0.2810 0.1595 0.1698 0.5608 0.5681 k =-0.1698 0.3588 0.4280 ( 53271 PWs) bands (ev): -20.1854 -20.1839 -20.0394 -20.0375 -19.8028 -19.8000 -19.7199 -19.7172 -13.7654 -13.7412 -13.6807 -13.6614 -12.7588 -12.7431 -12.7092 -12.6764 -11.5727 -11.5226 -11.5006 -11.4786 -8.7412 -8.6950 -8.6328 -8.5924 -7.8778 -7.8640 -6.9110 -6.8731 -6.5609 -6.5586 -6.5309 -6.5245 -6.0636 -6.0279 -5.9453 -5.9272 -5.4419 -5.3642 -5.0170 -4.9943 -4.9339 -4.9310 -4.6591 -4.6278 -4.5236 -4.4796 -4.3893 -4.3781 -4.3023 -4.2690 -4.1547 -4.1033 -4.0389 -4.0212 -3.8121 -3.7441 -3.6829 -3.6637 -3.5420 -3.5217 -3.3653 -3.3071 -3.2153 -3.2002 -3.1156 -3.1101 -2.7788 -2.7657 -2.7100 -2.7073 -2.5593 -2.5377 -1.6915 -1.6892 -1.6126 -1.6093 -1.4841 -1.4750 -1.4165 -1.4093 -1.0605 -1.0551 -0.7110 -0.6460 -0.2854 -0.2752 0.1570 0.1698 0.5570 0.5696 k =-0.1635 0.3588 0.1407 ( 53240 PWs) bands (ev): -20.1858 -20.1835 -20.0394 -20.0375 -19.8027 -19.8000 -19.7199 -19.7172 -13.7706 -13.7145 -13.7133 -13.6502 -12.7734 -12.7219 -12.7021 -12.6901 -11.5745 -11.5207 -11.4992 -11.4801 -8.7444 -8.6937 -8.6153 -8.6081 -7.8955 -7.8464 -6.9293 -6.8529 -6.5650 -6.5517 -6.5359 -6.5224 -6.0552 -6.0361 -5.9543 -5.9181 -5.4661 -5.3172 -5.0720 -5.0320 -4.9267 -4.8283 -4.7087 -4.6328 -4.5638 -4.4560 -4.3746 -4.3690 -4.2805 -4.2765 -4.1554 -4.1136 -4.0684 -3.9789 -3.8105 -3.7394 -3.6903 -3.6553 -3.5894 -3.4857 -3.3561 -3.3315 -3.2138 -3.1922 -3.1239 -3.1013 -2.7808 -2.7683 -2.7085 -2.7036 -2.5625 -2.5391 -1.6924 -1.6865 -1.6140 -1.6070 -1.4770 -1.4757 -1.4196 -1.4101 -1.0657 -1.0515 -0.7013 -0.6561 -0.2879 -0.2765 0.1545 0.1768 0.5585 0.5678 k = 0.4845 0.3589-0.1352 ( 53219 PWs) bands (ev): -20.1853 -20.1839 -20.0394 -20.0375 -19.8028 -19.8000 -19.7198 -19.7172 -13.7652 -13.7408 -13.6812 -13.6617 -12.7662 -12.7478 -12.7001 -12.6718 -11.5462 -11.5299 -11.5065 -11.4952 -8.7615 -8.6969 -8.6079 -8.5884 -7.8774 -7.8643 -6.9122 -6.8734 -6.5594 -6.5582 -6.5328 -6.5272 -6.0574 -6.0222 -5.9465 -5.9405 -5.4398 -5.3586 -5.0334 -4.9960 -4.9476 -4.8981 -4.6875 -4.6445 -4.5364 -4.4927 -4.3641 -4.3408 -4.2833 -4.2771 -4.1605 -4.1296 -4.0709 -3.9835 -3.7492 -3.7248 -3.6789 -3.6692 -3.5749 -3.5507 -3.3650 -3.3211 -3.2180 -3.2032 -3.1119 -3.1040 -2.7775 -2.7749 -2.7071 -2.7029 -2.5533 -2.5297 -1.6904 -1.6882 -1.6129 -1.6096 -1.4769 -1.4752 -1.4147 -1.4126 -1.0606 -1.0547 -0.7202 -0.6556 -0.2873 -0.2770 0.1577 0.1713 0.5614 0.5728 ------ SPIN DOWN ---------- k = 0.1574 0.3589 0.1464 ( 53262 PWs) bands (ev): -20.0714 -20.0689 -19.9264 -19.9246 -19.6834 -19.6803 -19.5949 -19.5921 -13.7335 -13.7154 -13.6567 -13.6284 -12.7500 -12.6921 -12.6717 -12.6469 -11.5826 -11.4974 -11.4691 -11.4613 -8.7472 -8.6719 -8.5731 -8.5520 -7.7837 -7.7458 -6.8357 -6.7960 -6.4574 -6.4460 -6.1577 -6.1412 -6.0229 -5.9882 -5.9035 -5.8829 -5.4186 -5.3572 -5.0157 -4.9776 -4.9390 -4.8697 -4.6492 -4.5903 -4.5185 -4.4569 -4.2907 -4.2665 -4.2454 -4.2182 -4.1336 -4.1117 -4.0257 -3.9554 -3.6734 -3.6450 -3.6013 -3.5861 -3.5534 -3.4437 -3.3016 -3.2504 -3.1757 -3.1494 -2.9989 -2.9643 -2.7292 -2.7082 -2.4380 -2.4312 -1.3036 -1.2894 -1.2393 -1.2311 -1.2268 -1.2195 -1.1649 -1.1601 -0.9810 -0.9760 -0.7722 -0.7610 -0.5239 -0.4194 -0.1692 -0.1681 0.2811 0.2902 2.1950 2.2047 k = 0.1698 0.3590-0.4281 ( 53271 PWs) bands (ev): -20.0709 -20.0694 -19.9264 -19.9245 -19.6833 -19.6804 -19.5949 -19.5921 -13.7367 -13.7123 -13.6522 -13.6329 -12.7289 -12.7113 -12.6776 -12.6443 -11.5569 -11.5062 -11.4844 -11.4622 -8.7206 -8.6730 -8.5959 -8.5569 -7.7699 -7.7564 -6.8366 -6.7965 -6.4532 -6.4514 -6.1527 -6.1442 -6.0166 -5.9833 -5.9078 -5.8924 -5.4260 -5.3472 -5.0027 -4.9745 -4.9197 -4.9083 -4.6373 -4.6119 -4.4821 -4.4467 -4.3083 -4.2936 -4.2385 -4.2114 -4.1339 -4.0852 -4.0253 -4.0067 -3.6718 -3.6283 -3.6204 -3.5843 -3.5052 -3.4669 -3.3112 -3.2541 -3.1705 -3.1443 -2.9862 -2.9786 -2.7219 -2.7124 -2.4353 -2.4343 -1.3003 -1.2915 -1.2379 -1.2347 -1.2249 -1.2229 -1.1675 -1.1596 -0.9807 -0.9749 -0.7700 -0.7652 -0.5013 -0.4379 -0.1729 -0.1640 0.2783 0.2912 2.1928 2.2059 k = 0.1636 0.3589-0.1409 ( 53240 PWs) bands (ev): -20.0713 -20.0690 -19.9265 -19.9245 -19.6832 -19.6805 -19.5949 -19.5921 -13.7417 -13.6863 -13.6844 -13.6218 -12.7426 -12.6908 -12.6722 -12.6565 -11.5585 -11.5045 -11.4831 -11.4636 -8.7219 -8.6733 -8.5797 -8.5715 -7.7884 -7.7379 -6.8556 -6.7755 -6.4579 -6.4452 -6.1638 -6.1382 -6.0055 -5.9882 -5.9190 -5.8844 -5.4505 -5.3006 -5.0559 -5.0063 -4.9144 -4.8101 -4.6926 -4.6115 -4.5147 -4.4245 -4.3037 -4.2781 -4.2286 -4.2115 -4.1362 -4.0916 -4.0499 -3.9675 -3.6518 -3.6513 -3.6184 -3.5926 -3.5202 -3.4558 -3.2934 -3.2675 -3.1738 -3.1466 -2.9949 -2.9679 -2.7259 -2.7102 -2.4382 -2.4320 -1.3024 -1.2875 -1.2401 -1.2349 -1.2247 -1.2174 -1.1644 -1.1630 -0.9800 -0.9772 -0.7726 -0.7628 -0.4905 -0.4495 -0.1738 -0.1641 0.2754 0.2961 2.1950 2.2037 k = 0.1573-1.0766 0.1467 ( 53194 PWs) bands (ev): -20.0224 -20.0206 -19.9587 -19.9571 -19.6428 -19.6400 -19.6238 -19.6213 -13.7688 -13.7685 -13.6624 -13.6623 -12.7469 -12.7466 -12.6790 -12.6785 -11.4996 -11.4993 -11.4595 -11.4594 -8.6583 -8.6581 -8.5464 -8.5462 -7.6766 -7.6764 -6.7502 -6.7501 -6.3976 -6.3966 -6.1309 -6.1307 -6.0718 -6.0714 -5.9545 -5.9543 -5.5512 -5.5509 -5.1803 -5.1775 -5.0691 -5.0683 -4.8619 -4.8608 -4.5326 -4.5308 -4.3291 -4.3283 -4.3031 -4.3024 -4.1947 -4.1940 -3.9825 -3.9823 -3.7049 -3.7045 -3.6076 -3.6069 -3.5029 -3.5025 -3.1579 -3.1574 -3.0772 -3.0767 -2.8561 -2.8552 -2.4580 -2.4569 -2.3985 -2.3978 -1.2920 -1.2907 -1.2684 -1.2659 -1.1764 -1.1758 -1.1507 -1.1479 -0.9500 -0.9484 -0.5952 -0.5934 -0.4222 -0.4207 0.0272 0.0286 0.3348 0.3367 2.2054 2.2094 k = 0.1697-1.0765-0.4278 ( 53170 PWs) bands (ev): -20.0224 -20.0206 -19.9587 -19.9572 -19.6428 -19.6399 -19.6238 -19.6213 -13.7689 -13.7686 -13.6624 -13.6623 -12.7443 -12.7439 -12.6817 -12.6812 -11.4964 -11.4960 -11.4627 -11.4625 -8.6562 -8.6558 -8.5486 -8.5483 -7.6788 -7.6787 -6.7437 -6.7436 -6.3969 -6.3960 -6.1313 -6.1309 -6.0578 -6.0576 -5.9755 -5.9751 -5.5446 -5.5442 -5.1879 -5.1852 -5.0853 -5.0853 -4.8534 -4.8523 -4.5312 -4.5291 -4.3351 -4.3340 -4.2789 -4.2775 -4.1544 -4.1538 -4.0338 -4.0335 -3.7104 -3.7098 -3.5882 -3.5877 -3.5134 -3.5127 -3.1500 -3.1495 -3.0954 -3.0950 -2.8464 -2.8452 -2.4581 -2.4571 -2.3989 -2.3981 -1.3089 -1.3067 -1.2516 -1.2495 -1.1770 -1.1765 -1.1502 -1.1474 -0.9495 -0.9479 -0.5946 -0.5928 -0.4235 -0.4220 0.0287 0.0301 0.3322 0.3342 2.2064 2.2104 k = 0.1635-1.0766-0.1406 ( 53228 PWs) bands (ev): -20.0224 -20.0206 -19.9587 -19.9572 -19.6428 -19.6399 -19.6238 -19.6213 -13.7687 -13.7684 -13.6626 -13.6625 -12.7448 -12.7444 -12.6812 -12.6806 -11.4969 -11.4965 -11.4622 -11.4620 -8.6574 -8.6571 -8.5475 -8.5472 -7.6767 -7.6765 -6.7490 -6.7488 -6.3974 -6.3964 -6.1307 -6.1304 -6.0602 -6.0599 -5.9693 -5.9691 -5.5571 -5.5570 -5.1688 -5.1659 -5.0714 -5.0704 -4.8603 -4.8592 -4.5420 -4.5401 -4.3367 -4.3352 -4.2892 -4.2878 -4.1647 -4.1641 -4.0256 -4.0253 -3.7044 -3.7040 -3.5699 -3.5691 -3.5288 -3.5284 -3.1522 -3.1515 -3.0867 -3.0863 -2.8531 -2.8523 -2.4571 -2.4561 -2.3986 -2.3979 -1.3008 -1.2987 -1.2579 -1.2557 -1.1791 -1.1786 -1.1503 -1.1475 -0.9500 -0.9484 -0.5952 -0.5933 -0.4214 -0.4200 0.0262 0.0273 0.3353 0.3371 2.2061 2.2101 k =-0.4845 0.3588 0.1351 ( 53219 PWs) bands (ev): -20.0709 -20.0694 -19.9264 -19.9245 -19.6833 -19.6804 -19.5948 -19.5921 -13.7365 -13.7120 -13.6527 -13.6332 -12.7360 -12.7168 -12.6680 -12.6396 -11.5298 -11.5140 -11.4901 -11.4791 -8.7392 -8.6762 -8.5706 -8.5534 -7.7704 -7.7560 -6.8373 -6.7971 -6.4530 -6.4515 -6.1557 -6.1464 -6.0125 -5.9760 -5.9105 -5.9045 -5.4233 -5.3411 -5.0198 -4.9780 -4.9227 -4.8792 -4.6597 -4.6266 -4.4947 -4.4540 -4.2845 -4.2561 -4.2338 -4.2196 -4.1398 -4.1083 -4.0548 -3.9686 -3.6398 -3.6246 -3.5827 -3.5679 -3.5219 -3.5107 -3.3075 -3.2662 -3.1761 -3.1627 -2.9815 -2.9752 -2.7198 -2.7152 -2.4333 -2.4325 -1.2919 -1.2893 -1.2400 -1.2370 -1.2210 -1.2186 -1.1667 -1.1607 -0.9802 -0.9744 -0.7690 -0.7653 -0.5094 -0.4478 -0.1731 -0.1645 0.2796 0.2930 2.1929 2.2063 k =-0.4720 0.3589-0.4394 ( 53244 PWs) bands (ev): -20.0709 -20.0694 -19.9266 -19.9244 -19.6836 -19.6801 -19.5948 -19.5921 -13.7458 -13.6811 -13.6809 -13.6264 -12.7448 -12.7040 -12.6846 -12.6257 -11.5487 -11.5324 -11.4663 -11.4663 -8.7718 -8.6545 -8.5576 -8.5537 -7.7768 -7.7492 -6.8593 -6.7791 -6.4542 -6.4513 -6.1578 -6.1429 -6.0283 -5.9584 -5.9109 -5.9037 -5.4553 -5.2804 -5.0667 -4.9919 -4.8974 -4.8685 -4.6789 -4.6365 -4.4926 -4.4204 -4.2684 -4.2523 -4.2460 -4.2389 -4.1445 -4.0958 -4.0937 -3.9241 -3.6379 -3.6349 -3.5914 -3.5855 -3.5153 -3.4971 -3.3247 -3.2446 -3.1813 -3.1593 -2.9845 -2.9729 -2.7218 -2.7126 -2.4332 -2.4320 -1.2941 -1.2916 -1.2371 -1.2336 -1.2269 -1.2216 -1.1687 -1.1555 -0.9817 -0.9714 -0.7698 -0.7636 -0.5402 -0.4173 -0.1772 -0.1602 0.2735 0.2978 2.1879 2.2118 k =-0.4846-1.0767 0.1354 ( 53184 PWs) bands (ev): -20.0224 -20.0206 -19.9587 -19.9571 -19.6428 -19.6399 -19.6238 -19.6213 -13.7705 -13.7702 -13.6607 -13.6606 -12.7362 -12.7358 -12.6902 -12.6897 -11.4849 -11.4848 -11.4737 -11.4736 -8.6343 -8.6339 -8.5719 -8.5716 -7.6799 -7.6797 -6.7452 -6.7449 -6.3966 -6.3957 -6.1251 -6.1249 -6.0703 -6.0698 -5.9560 -5.9559 -5.5491 -5.5487 -5.1882 -5.1861 -5.0617 -5.0604 -4.8892 -4.8880 -4.4877 -4.4858 -4.3718 -4.3699 -4.2918 -4.2907 -4.1513 -4.1509 -4.0326 -4.0320 -3.7102 -3.7097 -3.6028 -3.6015 -3.5163 -3.5157 -3.1285 -3.1276 -3.0637 -3.0633 -2.8725 -2.8719 -2.4576 -2.4565 -2.3980 -2.3972 -1.2957 -1.2934 -1.2711 -1.2692 -1.1795 -1.1790 -1.1506 -1.1478 -0.9506 -0.9490 -0.5944 -0.5926 -0.4145 -0.4131 0.0280 0.0294 0.3352 0.3370 2.2054 2.2094 k =-0.4722-1.0766-0.4391 ( 53192 PWs) bands (ev): -20.0224 -20.0206 -19.9587 -19.9571 -19.6428 -19.6399 -19.6238 -19.6213 -13.7709 -13.7706 -13.6602 -13.6602 -12.7385 -12.7381 -12.6879 -12.6874 -11.4900 -11.4900 -11.4687 -11.4687 -8.6337 -8.6334 -8.5721 -8.5718 -7.6822 -7.6819 -6.7390 -6.7390 -6.3965 -6.3956 -6.1262 -6.1262 -6.0778 -6.0774 -5.9482 -5.9480 -5.5528 -5.5526 -5.1870 -5.1850 -5.0879 -5.0876 -4.8511 -4.8498 -4.5164 -4.5144 -4.3539 -4.3520 -4.2856 -4.2844 -4.1850 -4.1848 -3.9917 -3.9917 -3.7073 -3.7072 -3.6359 -3.6357 -3.4982 -3.4980 -3.1395 -3.1389 -3.0555 -3.0551 -2.8691 -2.8686 -2.4612 -2.4603 -2.3961 -2.3953 -1.2872 -1.2868 -1.2805 -1.2792 -1.1759 -1.1754 -1.1522 -1.1494 -0.9506 -0.9491 -0.5947 -0.5929 -0.4137 -0.4123 0.0283 0.0295 0.3334 0.3352 2.2051 2.2091 k =-0.1573 0.3589-0.1465 ( 53262 PWs) bands (ev): -20.0714 -20.0689 -19.9264 -19.9246 -19.6834 -19.6803 -19.5949 -19.5921 -13.7335 -13.7154 -13.6567 -13.6284 -12.7501 -12.6916 -12.6720 -12.6469 -11.5826 -11.4974 -11.4691 -11.4613 -8.7473 -8.6717 -8.5730 -8.5521 -7.7838 -7.7456 -6.8357 -6.7959 -6.4575 -6.4460 -6.1577 -6.1411 -6.0225 -5.9885 -5.9036 -5.8830 -5.4186 -5.3570 -5.0171 -4.9777 -4.9377 -4.8699 -4.6483 -4.5914 -4.5187 -4.4566 -4.2887 -4.2681 -4.2469 -4.2167 -4.1333 -4.1114 -4.0261 -3.9552 -3.6736 -3.6454 -3.6012 -3.5859 -3.5530 -3.4438 -3.3013 -3.2509 -3.1749 -3.1501 -2.9989 -2.9643 -2.7298 -2.7077 -2.4380 -2.4311 -1.3024 -1.2902 -1.2392 -1.2312 -1.2272 -1.2196 -1.1658 -1.1593 -0.9803 -0.9766 -0.7723 -0.7609 -0.5239 -0.4195 -0.1689 -0.1682 0.2811 0.2901 2.1975 2.2022 k =-0.1698 0.3588 0.4280 ( 53271 PWs) bands (ev): -20.0709 -20.0694 -19.9264 -19.9245 -19.6833 -19.6804 -19.5949 -19.5921 -13.7367 -13.7124 -13.6522 -13.6329 -12.7290 -12.7112 -12.6776 -12.6443 -11.5568 -11.5063 -11.4844 -11.4622 -8.7206 -8.6731 -8.5957 -8.5571 -7.7704 -7.7560 -6.8364 -6.7968 -6.4534 -6.4513 -6.1525 -6.1443 -6.0166 -5.9833 -5.9081 -5.8921 -5.4259 -5.3473 -5.0031 -4.9738 -4.9193 -4.9094 -4.6365 -4.6128 -4.4827 -4.4459 -4.3048 -4.2950 -4.2424 -4.2092 -4.1346 -4.0846 -4.0258 -4.0065 -3.6719 -3.6283 -3.6204 -3.5841 -3.5051 -3.4668 -3.3108 -3.2549 -3.1695 -3.1451 -2.9861 -2.9786 -2.7229 -2.7114 -2.4356 -2.4340 -1.2986 -1.2929 -1.2382 -1.2346 -1.2259 -1.2222 -1.1667 -1.1604 -0.9803 -0.9753 -0.7703 -0.7650 -0.5013 -0.4380 -0.1731 -0.1636 0.2788 0.2907 2.1934 2.2052 k =-0.1635 0.3588 0.1407 ( 53240 PWs) bands (ev): -20.0713 -20.0690 -19.9265 -19.9245 -19.6832 -19.6805 -19.5949 -19.5921 -13.7417 -13.6863 -13.6843 -13.6218 -12.7427 -12.6906 -12.6723 -12.6565 -11.5586 -11.5044 -11.4831 -11.4636 -8.7222 -8.6729 -8.5797 -8.5716 -7.7887 -7.7376 -6.8554 -6.7757 -6.4579 -6.4452 -6.1637 -6.1383 -6.0057 -5.9882 -5.9188 -5.8845 -5.4503 -5.3006 -5.0567 -5.0058 -4.9142 -4.8100 -4.6924 -4.6125 -4.5148 -4.4248 -4.3009 -4.2776 -4.2272 -4.2161 -4.1361 -4.0906 -4.0502 -3.9675 -3.6522 -3.6507 -3.6183 -3.5928 -3.5200 -3.4558 -3.2929 -3.2682 -3.1728 -3.1477 -2.9949 -2.9678 -2.7267 -2.7094 -2.4381 -2.4320 -1.3008 -1.2887 -1.2400 -1.2355 -1.2251 -1.2169 -1.1666 -1.1608 -0.9793 -0.9779 -0.7728 -0.7627 -0.4909 -0.4492 -0.1736 -0.1642 0.2752 0.2963 2.1956 2.2031 k = 0.4845 0.3589-0.1352 ( 53219 PWs) bands (ev): -20.0709 -20.0694 -19.9264 -19.9246 -19.6833 -19.6804 -19.5948 -19.5921 -13.7365 -13.7120 -13.6526 -13.6333 -12.7363 -12.7165 -12.6681 -12.6395 -11.5299 -11.5141 -11.4900 -11.4791 -8.7394 -8.6759 -8.5709 -8.5532 -7.7701 -7.7563 -6.8374 -6.7969 -6.4531 -6.4514 -6.1558 -6.1463 -6.0120 -5.9764 -5.9105 -5.9046 -5.4234 -5.3411 -5.0194 -4.9776 -4.9242 -4.8783 -4.6581 -4.6278 -4.4959 -4.4531 -4.2844 -4.2581 -4.2297 -4.2227 -4.1391 -4.1085 -4.0543 -3.9688 -3.6408 -3.6243 -3.5833 -3.5664 -3.5224 -3.5107 -3.3075 -3.2661 -3.1769 -3.1620 -2.9813 -2.9752 -2.7200 -2.7152 -2.4336 -2.4323 -1.2909 -1.2901 -1.2396 -1.2372 -1.2213 -1.2185 -1.1676 -1.1597 -0.9797 -0.9748 -0.7690 -0.7653 -0.5094 -0.4479 -0.1735 -0.1640 0.2804 0.2922 2.1936 2.2055 highest occupied, lowest unoccupied level (ev): 0.5861 2.1879 ! total energy = -693.89425211 Ry Harris-Foulkes estimate = -693.89425211 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -760.47180249 Ry hartree contribution = 451.16314739 Ry xc contribution = -174.38227767 Ry ewald contribution = -210.20331934 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 10 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00030205 -0.00055867 0.00093650 atom 3 type 3 force = 0.00008724 0.00030641 0.00072058 atom 4 type 2 force = 0.00035714 0.00110336 0.00110703 atom 5 type 4 force = -0.00063327 -0.00120091 -0.00035977 atom 6 type 2 force = 0.00003914 -0.00095657 0.00097097 atom 7 type 4 force = 0.00015236 -0.00031075 0.00026502 atom 8 type 4 force = -0.00009911 -0.00075137 -0.00020272 atom 9 type 4 force = 0.00058404 0.00007036 -0.00077537 atom 10 type 2 force = 0.00102707 0.00005791 -0.00026198 atom 11 type 2 force = 0.00077408 -0.00126555 0.00049497 atom 12 type 4 force = -0.00006628 -0.00066899 -0.00014746 atom 13 type 4 force = 0.00005873 0.00000060 0.00032009 atom 14 type 4 force = -0.00092612 0.00014874 0.00019295 atom 15 type 2 force = -0.00041457 -0.00024049 0.00107452 atom 16 type 3 force = -0.00030205 0.00055867 -0.00093650 atom 17 type 3 force = -0.00008724 -0.00030641 -0.00072058 atom 18 type 2 force = -0.00035714 -0.00110336 -0.00110703 atom 19 type 4 force = 0.00063327 0.00120091 0.00035977 atom 20 type 2 force = -0.00003914 0.00095657 -0.00097097 atom 21 type 4 force = -0.00015236 0.00031075 -0.00026502 atom 22 type 4 force = 0.00009911 0.00075137 0.00020272 atom 23 type 4 force = -0.00058404 -0.00007036 0.00077537 atom 24 type 2 force = -0.00102707 -0.00005791 0.00026198 atom 25 type 2 force = -0.00077408 0.00126555 -0.00049497 atom 26 type 4 force = 0.00006628 0.00066899 0.00014746 atom 27 type 4 force = -0.00005873 -0.00000060 -0.00032009 atom 28 type 4 force = 0.00092612 -0.00014874 -0.00019295 atom 29 type 2 force = 0.00041457 0.00024049 -0.00107452 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = -0.00042220 -0.00058743 -0.00085184 atom 32 type 3 force = 0.00013312 0.00068028 -0.00026018 atom 33 type 2 force = -0.00110823 0.00121234 -0.00042562 atom 34 type 4 force = 0.00064924 -0.00126713 0.00037587 atom 35 type 2 force = -0.00014254 -0.00092520 -0.00074614 atom 36 type 4 force = -0.00004089 -0.00025022 -0.00032624 atom 37 type 4 force = 0.00002988 -0.00066686 0.00012188 atom 38 type 4 force = -0.00066902 0.00001687 0.00075539 atom 39 type 2 force = -0.00042935 -0.00004982 -0.00017877 atom 40 type 2 force = -0.00107422 -0.00123666 -0.00044641 atom 41 type 4 force = 0.00011238 -0.00070040 0.00017284 atom 42 type 4 force = 0.00001519 -0.00007278 -0.00034672 atom 43 type 4 force = 0.00095953 0.00014504 -0.00016514 atom 44 type 2 force = 0.00065070 -0.00066804 -0.00164834 atom 45 type 3 force = 0.00042220 0.00058743 0.00085184 atom 46 type 3 force = -0.00013312 -0.00068028 0.00026018 atom 47 type 2 force = 0.00110823 -0.00121234 0.00042562 atom 48 type 4 force = -0.00064924 0.00126713 -0.00037587 atom 49 type 2 force = 0.00014254 0.00092520 0.00074614 atom 50 type 4 force = 0.00004089 0.00025022 0.00032624 atom 51 type 4 force = -0.00002988 0.00066686 -0.00012188 atom 52 type 4 force = 0.00066902 -0.00001687 -0.00075539 atom 53 type 2 force = 0.00042935 0.00004982 0.00017877 atom 54 type 2 force = 0.00107422 0.00123666 0.00044641 atom 55 type 4 force = -0.00011238 0.00070040 -0.00017284 atom 56 type 4 force = -0.00001519 0.00007278 0.00034672 atom 57 type 4 force = -0.00095953 -0.00014504 0.00016514 atom 58 type 2 force = -0.00065070 0.00066804 0.00164834 Total force = 0.008337 Total SCF correction = 0.000078 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.31 0.00000479 -0.00000085 -0.00000696 0.70 -0.12 -1.02 -0.00000085 -0.00000515 0.00000006 -0.12 -0.76 0.01 -0.00000696 0.00000006 -0.00000604 -1.02 0.01 -0.89 number of scf cycles = 20 number of bfgs steps = 19 enthalpy old = -693.8940377288 Ry enthalpy new = -693.8942521105 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0074357311 bohr new conv_thr = 0.0000000165 Ry new unit-cell volume = 4140.14877 a.u.^3 ( 613.50674 Ang^3 ) density = 1.41698 g/cm^3 CELL_PARAMETERS (angstrom) 10.710571630 -0.001001685 0.227611476 -0.000435061 4.788025866 0.001112138 -0.215126233 0.002715570 11.958707280 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.761483080 0.966316186 12.097710049 O 0.518441679 0.922536458 10.358360309 C 9.352977994 2.387477063 10.248626023 H 8.991481157 3.211742358 9.635537261 C 0.732114014 2.559197416 8.644824286 H 1.424857657 1.854561754 8.172240927 H 1.325802833 3.370379479 9.092058453 H 0.076581074 3.010156858 7.890932135 C 8.502209191 1.928604209 11.270944529 C 7.178601614 2.626681874 11.475535144 H 7.526792671 3.401459384 0.283887646 H 6.425471985 1.916630300 11.835680595 H 6.835470344 3.115591116 10.556337106 C -0.068262400 1.893308891 9.736639823 O 1.733527255 3.823423565 0.089720846 O 9.976568656 3.867203293 1.829070596 C 1.142032342 2.402262689 1.938804882 H 1.503529178 1.577997393 2.551893634 C 9.762896321 2.230542336 3.542606608 H 9.070152678 2.935177997 4.015189978 H 9.169207502 1.419360272 3.095372441 H 10.418429272 1.779582894 4.296498770 C 1.992801144 2.861135543 0.916486365 C 3.316408721 2.163057877 0.711895751 H 2.968217664 1.388280368 11.903543259 H 4.069538351 2.873109451 0.351750310 H 3.659539991 1.674148635 1.631093789 C 10.563272735 2.896430861 2.450791082 Cu 5.247505173 2.394869876 6.093715447 O 6.984308510 3.353260158 6.189324354 O 4.510269178 3.321041121 7.687668376 C 6.389191895 -0.005500027 8.029429045 H 6.750346172 0.819821967 8.641443012 C 4.299721442 0.164853439 9.405494421 H 3.607436789 4.247279779 9.878910483 H 3.704856831 0.976578993 8.960884960 H 4.956502696 0.614515986 10.159073929 C 7.241793546 4.320338114 7.011175321 C 8.564814137 0.230867161 6.802874913 H 8.429159445 1.007787675 6.035785265 H 9.317588393 4.309274947 6.443038815 H 8.909054430 0.721048991 7.721082739 C 5.098823269 4.288846088 8.312524629 O 3.510701835 1.436479594 5.998106541 O 5.984741157 1.468698630 4.499762529 C 4.105818440 4.795239779 4.158001849 H 3.744664164 3.969917785 3.545987882 C 6.195288904 4.624886312 2.781936484 H 6.887573546 0.542459973 2.308520412 H 6.790153504 3.813160758 3.226545934 H 5.538507640 4.175223766 2.028356976 C 3.253216789 0.469401637 5.176255585 C 1.930196199 4.558872591 5.384555982 H 2.065850890 3.781952076 6.151645629 H 1.177421942 0.480464804 5.744392090 H 1.585955905 4.068690760 4.466348166 C 5.396187077 0.500893664 3.874906276 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 177.89499, renormalised to 178.00000 total cpu time spent up to now is 7665.5 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.1 total cpu time spent up to now is 7708.0 secs total energy = -693.89342856 Ry Harris-Foulkes estimate = -694.29351106 Ry estimated scf accuracy < 0.00097383 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.47E-07, avg # of iterations = 4.9 total cpu time spent up to now is 7750.4 secs total energy = -693.89392579 Ry Harris-Foulkes estimate = -693.89545677 Ry estimated scf accuracy < 0.00458712 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.47E-07, avg # of iterations = 4.0 total cpu time spent up to now is 7779.4 secs total energy = -693.89437872 Ry Harris-Foulkes estimate = -693.89444581 Ry estimated scf accuracy < 0.00024627 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.38E-07, avg # of iterations = 2.0 total cpu time spent up to now is 7798.6 secs total energy = -693.89435606 Ry Harris-Foulkes estimate = -693.89439751 Ry estimated scf accuracy < 0.00011255 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.32E-08, avg # of iterations = 2.6 total cpu time spent up to now is 7822.0 secs total energy = -693.89437226 Ry Harris-Foulkes estimate = -693.89437439 Ry estimated scf accuracy < 0.00000433 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.43E-09, avg # of iterations = 4.0 total cpu time spent up to now is 7856.8 secs total energy = -693.89437454 Ry Harris-Foulkes estimate = -693.89437512 Ry estimated scf accuracy < 0.00000236 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 2.1 total cpu time spent up to now is 7875.7 secs total energy = -693.89437439 Ry Harris-Foulkes estimate = -693.89437466 Ry estimated scf accuracy < 0.00000068 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.83E-10, avg # of iterations = 3.1 total cpu time spent up to now is 7902.0 secs total energy = -693.89437453 Ry Harris-Foulkes estimate = -693.89437454 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-11, avg # of iterations = 4.8 Magnetic moment per site: atom: 1 charge: 8.5615 magn: 0.6231 constr: 0.0000 atom: 2 charge: 3.4678 magn: 0.0638 constr: 0.0000 atom: 3 charge: 3.4638 magn: 0.0642 constr: 0.0000 atom: 4 charge: 0.6299 magn: 0.0013 constr: 0.0000 atom: 5 charge: 0.3918 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6392 magn: 0.0020 constr: 0.0000 atom: 7 charge: 0.4328 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.4012 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4096 magn: 0.0003 constr: 0.0000 atom: 10 charge: 0.6117 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6374 magn: 0.0019 constr: 0.0000 atom: 12 charge: 0.4057 magn: -0.0001 constr: 0.0000 atom: 13 charge: 0.4307 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.4047 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6074 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.4678 magn: 0.0638 constr: 0.0000 atom: 17 charge: 3.4638 magn: 0.0642 constr: 0.0000 atom: 18 charge: 0.6299 magn: 0.0013 constr: 0.0000 atom: 19 charge: 0.3918 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6392 magn: 0.0020 constr: 0.0000 atom: 21 charge: 0.4328 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.4012 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4096 magn: 0.0003 constr: 0.0000 atom: 24 charge: 0.6117 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6374 magn: 0.0019 constr: 0.0000 atom: 26 charge: 0.4057 magn: -0.0001 constr: 0.0000 atom: 27 charge: 0.4307 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.4047 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6074 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5613 magn: 0.6233 constr: 0.0000 atom: 31 charge: 3.4677 magn: 0.0638 constr: 0.0000 atom: 32 charge: 3.4660 magn: 0.0642 constr: 0.0000 atom: 33 charge: 0.6299 magn: 0.0013 constr: 0.0000 atom: 34 charge: 0.3925 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6405 magn: 0.0020 constr: 0.0000 atom: 36 charge: 0.4329 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.4016 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4084 magn: 0.0003 constr: 0.0000 atom: 39 charge: 0.6103 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6371 magn: 0.0019 constr: 0.0000 atom: 41 charge: 0.4056 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4302 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.4038 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6095 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.4677 magn: 0.0638 constr: 0.0000 atom: 46 charge: 3.4660 magn: 0.0642 constr: 0.0000 atom: 47 charge: 0.6299 magn: 0.0013 constr: 0.0000 atom: 48 charge: 0.3925 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6405 magn: 0.0020 constr: 0.0000 atom: 50 charge: 0.4329 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.4016 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4084 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.6103 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6371 magn: 0.0019 constr: 0.0000 atom: 55 charge: 0.4056 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4302 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.4038 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6095 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 7937.8 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1574 0.3590 0.1465 ( 53262 PWs) bands (ev): -20.1863 -20.1842 -20.0384 -20.0372 -19.8052 -19.8028 -19.7211 -19.7190 -13.7601 -13.7416 -13.6825 -13.6542 -12.7776 -12.7189 -12.7017 -12.6758 -11.5963 -11.5114 -11.4832 -11.4762 -8.7680 -8.6949 -8.6052 -8.5839 -7.8902 -7.8534 -6.9053 -6.8667 -6.5616 -6.5494 -6.5326 -6.5250 -6.0677 -6.0349 -5.9431 -5.9196 -5.4314 -5.3703 -5.0279 -4.9933 -4.9456 -4.8856 -4.6643 -4.6046 -4.5682 -4.4888 -4.3683 -4.3430 -4.2991 -4.2695 -4.1566 -4.1290 -4.0403 -3.9652 -3.8094 -3.7071 -3.6908 -3.6449 -3.6127 -3.4784 -3.3560 -3.3159 -3.2101 -3.1864 -3.1189 -3.1031 -2.7765 -2.7635 -2.7009 -2.6983 -2.5706 -2.5346 -1.6866 -1.6825 -1.6103 -1.6062 -1.4738 -1.4714 -1.4169 -1.4069 -1.0668 -1.0481 -0.7376 -0.6288 -0.2803 -0.2789 0.1618 0.1717 0.5654 0.5770 k = 0.1696 0.3591-0.4283 ( 53271 PWs) bands (ev): -20.1857 -20.1847 -20.0385 -20.0371 -19.8051 -19.8029 -19.7211 -19.7191 -13.7631 -13.7387 -13.6781 -13.6586 -12.7557 -12.7401 -12.7062 -12.6733 -11.5707 -11.5207 -11.4985 -11.4765 -8.7403 -8.6937 -8.6302 -8.5903 -7.8766 -7.8638 -6.9060 -6.8674 -6.5586 -6.5546 -6.5308 -6.5245 -6.0646 -6.0291 -5.9457 -5.9283 -5.4389 -5.3608 -5.0104 -4.9895 -4.9304 -4.9241 -4.6544 -4.6233 -4.5246 -4.4780 -4.3875 -4.3764 -4.2976 -4.2693 -4.1498 -4.0974 -4.0336 -4.0159 -3.8062 -3.7394 -3.6779 -3.6580 -3.5359 -3.5159 -3.3588 -3.2992 -3.2115 -3.1949 -3.1142 -3.1080 -2.7743 -2.7635 -2.7053 -2.7005 -2.5606 -2.5372 -1.6871 -1.6840 -1.6103 -1.6070 -1.4781 -1.4713 -1.4151 -1.4070 -1.0615 -1.0548 -0.7133 -0.6483 -0.2831 -0.2731 0.1585 0.1725 0.5626 0.5774 k = 0.1635 0.3591-0.1409 ( 53240 PWs) bands (ev): -20.1862 -20.1842 -20.0386 -20.0370 -19.8050 -19.8030 -19.7211 -19.7190 -13.7683 -13.7118 -13.7109 -13.6475 -12.7703 -12.7189 -12.6991 -12.6869 -11.5724 -11.5187 -11.4971 -11.4781 -8.7428 -8.6930 -8.6129 -8.6058 -7.8946 -7.8458 -6.9244 -6.8470 -6.5614 -6.5486 -6.5361 -6.5225 -6.0562 -6.0372 -5.9554 -5.9186 -5.4630 -5.3143 -5.0644 -5.0278 -4.9215 -4.8241 -4.7016 -4.6297 -4.5652 -4.4529 -4.3720 -4.3690 -4.2785 -4.2742 -4.1498 -4.1096 -4.0626 -3.9732 -3.8051 -3.7343 -3.6855 -3.6487 -3.5845 -3.4792 -3.3500 -3.3240 -3.2094 -3.1865 -3.1223 -3.0996 -2.7773 -2.7648 -2.7024 -2.6984 -2.5644 -2.5383 -1.6879 -1.6814 -1.6118 -1.6047 -1.4720 -1.4705 -1.4179 -1.4087 -1.0662 -1.0516 -0.7031 -0.6589 -0.2854 -0.2746 0.1571 0.1785 0.5643 0.5756 k = 0.1573-1.0771 0.1468 ( 53194 PWs) bands (ev): -20.1382 -20.1370 -20.0703 -20.0693 -19.7651 -19.7630 -19.7499 -19.7480 -13.7948 -13.7944 -13.6876 -13.6875 -12.7724 -12.7723 -12.7093 -12.7092 -11.5133 -11.5131 -11.4740 -11.4739 -8.6770 -8.6769 -8.5801 -8.5800 -7.7867 -7.7863 -6.8230 -6.8227 -6.5393 -6.5382 -6.4805 -6.4797 -6.1158 -6.1155 -5.9917 -5.9914 -5.5630 -5.5625 -5.1903 -5.1892 -5.0897 -5.0895 -4.8847 -4.8840 -4.5708 -4.5696 -4.4194 -4.4191 -4.3515 -4.3511 -4.2032 -4.2028 -3.9891 -3.9890 -3.7503 -3.7499 -3.7250 -3.7247 -3.5618 -3.5615 -3.1859 -3.1857 -3.1330 -3.1327 -2.9646 -2.9640 -2.6738 -2.6729 -2.5972 -2.5961 -2.4674 -2.4672 -1.7237 -1.7235 -1.5878 -1.5861 -1.4472 -1.4460 -1.3602 -1.3599 -0.9792 -0.9775 -0.6315 -0.6303 -0.0024 -0.0011 0.1867 0.1879 0.5874 0.5897 k = 0.1695-1.0769-0.4279 ( 53170 PWs) bands (ev): -20.1382 -20.1370 -20.0703 -20.0693 -19.7651 -19.7630 -19.7499 -19.7481 -13.7949 -13.7945 -13.6875 -13.6874 -12.7698 -12.7696 -12.7122 -12.7119 -11.5102 -11.5099 -11.4771 -11.4769 -8.6748 -8.6744 -8.5824 -8.5823 -7.7888 -7.7884 -6.8168 -6.8164 -6.5396 -6.5385 -6.4800 -6.4792 -6.1038 -6.1036 -6.0102 -6.0098 -5.5545 -5.5539 -5.1977 -5.1965 -5.1123 -5.1116 -4.8760 -4.8752 -4.5593 -4.5573 -4.4300 -4.4295 -4.3305 -4.3304 -4.1625 -4.1621 -4.0383 -4.0377 -3.7589 -3.7585 -3.7307 -3.7300 -3.5432 -3.5423 -3.1828 -3.1824 -3.1479 -3.1476 -2.9616 -2.9609 -2.6750 -2.6741 -2.5680 -2.5662 -2.4912 -2.4906 -1.7245 -1.7242 -1.5878 -1.5860 -1.4474 -1.4461 -1.3589 -1.3586 -0.9787 -0.9770 -0.6329 -0.6316 -0.0006 0.0007 0.1815 0.1830 0.5904 0.5926 k = 0.1634-1.0770-0.1406 ( 53228 PWs) bands (ev): -20.1382 -20.1370 -20.0703 -20.0693 -19.7651 -19.7630 -19.7499 -19.7481 -13.7946 -13.7943 -13.6877 -13.6877 -12.7702 -12.7701 -12.7116 -12.7114 -11.5107 -11.5104 -11.4766 -11.4764 -8.6760 -8.6757 -8.5814 -8.5812 -7.7868 -7.7864 -6.8218 -6.8215 -6.5393 -6.5383 -6.4803 -6.4795 -6.1063 -6.1059 -6.0041 -6.0039 -5.5686 -5.5681 -5.1789 -5.1778 -5.0903 -5.0900 -4.8848 -4.8841 -4.5855 -4.5843 -4.4112 -4.4104 -4.3492 -4.3487 -4.1731 -4.1727 -4.0314 -4.0310 -3.7474 -3.7470 -3.7102 -3.7090 -3.5668 -3.5659 -3.1740 -3.1736 -3.1517 -3.1510 -2.9641 -2.9636 -2.6736 -2.6728 -2.5753 -2.5741 -2.4850 -2.4850 -1.7222 -1.7220 -1.5876 -1.5859 -1.4480 -1.4468 -1.3605 -1.3602 -0.9789 -0.9772 -0.6314 -0.6301 -0.0045 -0.0035 0.1884 0.1894 0.5881 0.5903 k =-0.4843 0.3589 0.1350 ( 53219 PWs) bands (ev): -20.1857 -20.1847 -20.0385 -20.0371 -19.8051 -19.8029 -19.7211 -19.7191 -13.7629 -13.7383 -13.6786 -13.6589 -12.7629 -12.7450 -12.6970 -12.6687 -11.5443 -11.5276 -11.5047 -11.4931 -8.7600 -8.6962 -8.6054 -8.5861 -7.8770 -7.8632 -6.9068 -6.8682 -6.5557 -6.5550 -6.5332 -6.5273 -6.0589 -6.0231 -5.9470 -5.9412 -5.4363 -5.3554 -5.0287 -4.9892 -4.9408 -4.8950 -4.6839 -4.6398 -4.5369 -4.4911 -4.3625 -4.3350 -4.2844 -4.2745 -4.1567 -4.1236 -4.0661 -3.9776 -3.7436 -3.7202 -3.6729 -3.6641 -3.5693 -3.5437 -3.3579 -3.3148 -3.2127 -3.1983 -3.1104 -3.1023 -2.7751 -2.7705 -2.7003 -2.6981 -2.5539 -2.5304 -1.6857 -1.6831 -1.6106 -1.6075 -1.4726 -1.4694 -1.4129 -1.4112 -1.0605 -1.0555 -0.7224 -0.6579 -0.2851 -0.2748 0.1590 0.1743 0.5675 0.5801 k =-0.4721 0.3591-0.4398 ( 53244 PWs) bands (ev): -20.1857 -20.1847 -20.0387 -20.0369 -19.8054 -19.8026 -19.7211 -19.7191 -13.7722 -13.7079 -13.7065 -13.6520 -12.7710 -12.7338 -12.7127 -12.6548 -11.5631 -11.5456 -11.4811 -11.4805 -8.7927 -8.6753 -8.5913 -8.5865 -7.8832 -7.8568 -6.9280 -6.8509 -6.5560 -6.5550 -6.5359 -6.5240 -6.0762 -6.0061 -5.9482 -5.9380 -5.4676 -5.2952 -5.0754 -5.0091 -4.9063 -4.8871 -4.6977 -4.6604 -4.5314 -4.4463 -4.3488 -4.3474 -4.2986 -4.2857 -4.1632 -4.1073 -4.1038 -3.9352 -3.7427 -3.7207 -3.6724 -3.6677 -3.5893 -3.5319 -3.3751 -3.2908 -3.2224 -3.1996 -3.1097 -3.0993 -2.7691 -2.7681 -2.7058 -2.7004 -2.5641 -2.5182 -1.6874 -1.6829 -1.6120 -1.6063 -1.4774 -1.4738 -1.4100 -1.4073 -1.0615 -1.0508 -0.7565 -0.6271 -0.2880 -0.2693 0.1529 0.1781 0.5626 0.5850 k =-0.4845-1.0771 0.1353 ( 53184 PWs) bands (ev): -20.1382 -20.1370 -20.0703 -20.0693 -19.7651 -19.7629 -19.7499 -19.7481 -13.7965 -13.7961 -13.6858 -13.6858 -12.7619 -12.7617 -12.7204 -12.7202 -11.4990 -11.4988 -11.4879 -11.4878 -8.6529 -8.6527 -8.6057 -8.6053 -7.7901 -7.7896 -6.8175 -6.8171 -6.5369 -6.5359 -6.4797 -6.4789 -6.1165 -6.1159 -5.9908 -5.9908 -5.5592 -5.5588 -5.1976 -5.1966 -5.0793 -5.0787 -4.9120 -4.9112 -4.5175 -4.5158 -4.4606 -4.4596 -4.3522 -4.3513 -4.1640 -4.1635 -4.0387 -4.0379 -3.7604 -3.7596 -3.7293 -3.7283 -3.5461 -3.5450 -3.1599 -3.1590 -3.1269 -3.1261 -2.9814 -2.9811 -2.6743 -2.6734 -2.5811 -2.5794 -2.4925 -2.4919 -1.7220 -1.7218 -1.5868 -1.5850 -1.4494 -1.4482 -1.3615 -1.3610 -0.9783 -0.9766 -0.6229 -0.6217 -0.0018 -0.0004 0.1884 0.1895 0.5827 0.5850 k =-0.4722-1.0770-0.4395 ( 53192 PWs) bands (ev): -20.1382 -20.1370 -20.0703 -20.0693 -19.7651 -19.7630 -19.7499 -19.7481 -13.7968 -13.7964 -13.6854 -13.6854 -12.7643 -12.7642 -12.7179 -12.7178 -11.5039 -11.5038 -11.4831 -11.4830 -8.6528 -8.6525 -8.6053 -8.6053 -7.7923 -7.7918 -6.8118 -6.8116 -6.5373 -6.5362 -6.4794 -6.4787 -6.1225 -6.1222 -5.9849 -5.9846 -5.5629 -5.5626 -5.1960 -5.1948 -5.1056 -5.1053 -4.8774 -4.8766 -4.5471 -4.5452 -4.4467 -4.4462 -4.3376 -4.3373 -4.1938 -4.1936 -3.9983 -3.9978 -3.7853 -3.7850 -3.7324 -3.7323 -3.5350 -3.5342 -3.1761 -3.1759 -3.1115 -3.1108 -2.9740 -2.9739 -2.6748 -2.6739 -2.6000 -2.5984 -2.4782 -2.4777 -1.7232 -1.7230 -1.5877 -1.5859 -1.4516 -1.4504 -1.3578 -1.3575 -0.9789 -0.9772 -0.6227 -0.6216 -0.0022 -0.0012 0.1865 0.1876 0.5837 0.5859 k =-0.1573 0.3590-0.1467 ( 53262 PWs) bands (ev): -20.1863 -20.1842 -20.0384 -20.0372 -19.8052 -19.8028 -19.7211 -19.7191 -13.7601 -13.7416 -13.6826 -13.6542 -12.7776 -12.7187 -12.7018 -12.6758 -11.5963 -11.5114 -11.4832 -11.4762 -8.7681 -8.6947 -8.6053 -8.5839 -7.8904 -7.8532 -6.9053 -6.8667 -6.5615 -6.5496 -6.5324 -6.5250 -6.0675 -6.0351 -5.9431 -5.9196 -5.4314 -5.3702 -5.0311 -4.9910 -4.9449 -4.8858 -4.6638 -4.6055 -4.5683 -4.4887 -4.3674 -4.3440 -4.2998 -4.2683 -4.1566 -4.1282 -4.0408 -3.9651 -3.8096 -3.7073 -3.6910 -3.6444 -3.6131 -3.4782 -3.3561 -3.3158 -3.2095 -3.1868 -3.1191 -3.1028 -2.7769 -2.7632 -2.7018 -2.6972 -2.5702 -2.5353 -1.6865 -1.6827 -1.6106 -1.6059 -1.4749 -1.4703 -1.4166 -1.4072 -1.0667 -1.0482 -0.7376 -0.6288 -0.2802 -0.2788 0.1618 0.1718 0.5674 0.5750 k =-0.1696 0.3589 0.4281 ( 53271 PWs) bands (ev): -20.1857 -20.1848 -20.0385 -20.0371 -19.8051 -19.8029 -19.7211 -19.7191 -13.7631 -13.7388 -13.6781 -13.6586 -12.7557 -12.7402 -12.7062 -12.6733 -11.5706 -11.5207 -11.4985 -11.4765 -8.7402 -8.6938 -8.6304 -8.5901 -7.8771 -7.8633 -6.9057 -6.8677 -6.5576 -6.5555 -6.5309 -6.5243 -6.0646 -6.0290 -5.9459 -5.9282 -5.4386 -5.3611 -5.0109 -4.9889 -4.9282 -4.9267 -4.6543 -4.6238 -4.5249 -4.4773 -4.3864 -4.3756 -4.2994 -4.2694 -4.1500 -4.0965 -4.0339 -4.0160 -3.8065 -3.7393 -3.6772 -3.6585 -3.5366 -3.5151 -3.3585 -3.2998 -3.2109 -3.1949 -3.1142 -3.1081 -2.7753 -2.7626 -2.7044 -2.7014 -2.5598 -2.5382 -1.6868 -1.6843 -1.6103 -1.6071 -1.4792 -1.4700 -1.4148 -1.4075 -1.0609 -1.0554 -0.7134 -0.6484 -0.2830 -0.2731 0.1592 0.1718 0.5637 0.5764 k =-0.1635 0.3590 0.1407 ( 53240 PWs) bands (ev): -20.1862 -20.1843 -20.0386 -20.0370 -19.8050 -19.8030 -19.7211 -19.7190 -13.7684 -13.7119 -13.7109 -13.6475 -12.7703 -12.7189 -12.6993 -12.6868 -11.5725 -11.5186 -11.4971 -11.4781 -8.7431 -8.6927 -8.6131 -8.6056 -7.8949 -7.8456 -6.9241 -6.8473 -6.5613 -6.5487 -6.5362 -6.5225 -6.0563 -6.0372 -5.9552 -5.9188 -5.4628 -5.3144 -5.0662 -5.0263 -4.9209 -4.8246 -4.7016 -4.6304 -4.5654 -4.4532 -4.3719 -4.3667 -4.2784 -4.2760 -4.1494 -4.1091 -4.0625 -3.9733 -3.8052 -3.7346 -3.6849 -3.6499 -3.5834 -3.4795 -3.3496 -3.3243 -3.2088 -3.1869 -3.1226 -3.0994 -2.7775 -2.7649 -2.7026 -2.6978 -2.5633 -2.5395 -1.6878 -1.6816 -1.6119 -1.6046 -1.4717 -1.4708 -1.4179 -1.4086 -1.0659 -1.0519 -0.7034 -0.6586 -0.2854 -0.2745 0.1569 0.1786 0.5653 0.5747 k = 0.4844 0.3591-0.1351 ( 53219 PWs) bands (ev): -20.1857 -20.1847 -20.0385 -20.0371 -19.8051 -19.8029 -19.7211 -19.7191 -13.7629 -13.7384 -13.6786 -13.6590 -12.7631 -12.7448 -12.6969 -12.6687 -11.5444 -11.5276 -11.5046 -11.4931 -8.7604 -8.6958 -8.6054 -8.5862 -7.8767 -7.8635 -6.9070 -6.8680 -6.5559 -6.5548 -6.5333 -6.5272 -6.0585 -6.0235 -5.9473 -5.9410 -5.4366 -5.3553 -5.0267 -4.9907 -4.9434 -4.8926 -4.6826 -4.6411 -4.5377 -4.4905 -4.3618 -4.3366 -4.2822 -4.2758 -4.1560 -4.1244 -4.0653 -3.9779 -3.7441 -3.7199 -3.6733 -3.6640 -3.5686 -3.5439 -3.3584 -3.3142 -3.2131 -3.1981 -3.1104 -3.1021 -2.7745 -2.7713 -2.7014 -2.6970 -2.5540 -2.5304 -1.6856 -1.6833 -1.6106 -1.6075 -1.4718 -1.4703 -1.4132 -1.4108 -1.0609 -1.0551 -0.7223 -0.6580 -0.2850 -0.2749 0.1599 0.1733 0.5681 0.5796 ------ SPIN DOWN ---------- k = 0.1574 0.3590 0.1465 ( 53262 PWs) bands (ev): -20.0718 -20.0696 -19.9254 -19.9241 -19.6857 -19.6832 -19.5961 -19.5939 -13.7311 -13.7130 -13.6540 -13.6257 -12.7469 -12.6892 -12.6685 -12.6438 -11.5806 -11.4953 -11.4670 -11.4594 -8.7461 -8.6705 -8.5709 -8.5501 -7.7831 -7.7451 -6.8305 -6.7905 -6.4586 -6.4473 -6.1531 -6.1371 -6.0237 -5.9895 -5.9045 -5.8837 -5.4153 -5.3539 -5.0090 -4.9725 -4.9335 -4.8652 -4.6441 -4.5863 -4.5186 -4.4554 -4.2864 -4.2639 -4.2455 -4.2180 -4.1293 -4.1068 -4.0194 -3.9493 -3.6669 -3.6389 -3.5963 -3.5808 -3.5469 -3.4374 -3.2946 -3.2433 -3.1706 -3.1443 -2.9974 -2.9626 -2.7260 -2.7047 -2.4315 -2.4247 -1.3072 -1.2928 -1.2374 -1.2283 -1.2238 -1.2158 -1.1647 -1.1611 -0.9757 -0.9710 -0.7705 -0.7596 -0.5261 -0.4219 -0.1662 -0.1653 0.2838 0.2925 2.2041 2.2133 k = 0.1696 0.3591-0.4283 ( 53271 PWs) bands (ev): -20.0712 -20.0702 -19.9254 -19.9240 -19.6856 -19.6834 -19.5961 -19.5940 -13.7344 -13.7099 -13.6496 -13.6301 -12.7259 -12.7082 -12.6746 -12.6412 -11.5548 -11.5043 -11.4824 -11.4601 -8.7197 -8.6718 -8.5934 -8.5550 -7.7693 -7.7558 -6.8314 -6.7911 -6.4545 -6.4526 -6.1484 -6.1399 -6.0173 -5.9847 -5.9086 -5.8933 -5.4227 -5.3440 -4.9965 -4.9688 -4.9151 -4.9032 -4.6316 -4.6082 -4.4834 -4.4448 -4.3048 -4.2926 -4.2364 -4.2097 -4.1302 -4.0788 -4.0204 -4.0012 -3.6653 -3.6227 -3.6148 -3.5783 -3.4990 -3.4608 -3.3044 -3.2470 -3.1654 -3.1390 -2.9843 -2.9770 -2.7187 -2.7090 -2.4289 -2.4277 -1.3038 -1.2949 -1.2357 -1.2326 -1.2212 -1.2194 -1.1678 -1.1601 -0.9755 -0.9699 -0.7684 -0.7638 -0.5035 -0.4405 -0.1699 -0.1612 0.2809 0.2935 2.2017 2.2146 k = 0.1635 0.3591-0.1409 ( 53240 PWs) bands (ev): -20.0717 -20.0697 -19.9255 -19.9239 -19.6854 -19.6835 -19.5961 -19.5939 -13.7394 -13.6836 -13.6820 -13.6190 -12.7397 -12.6876 -12.6693 -12.6533 -11.5565 -11.5024 -11.4810 -11.4617 -8.7208 -8.6722 -8.5775 -8.5694 -7.7879 -7.7371 -6.8505 -6.7699 -6.4591 -6.4465 -6.1594 -6.1342 -6.0060 -5.9896 -5.9200 -5.8852 -5.4472 -5.2977 -5.0491 -5.0013 -4.9091 -4.8057 -4.6856 -4.6086 -4.5163 -4.4219 -4.3013 -4.2748 -4.2274 -4.2115 -4.1301 -4.0875 -4.0442 -3.9617 -3.6461 -3.6452 -3.6119 -3.5874 -3.5142 -3.4495 -3.2865 -3.2606 -3.1684 -3.1416 -2.9934 -2.9659 -2.7229 -2.7065 -2.4317 -2.4255 -1.3059 -1.2912 -1.2379 -1.2318 -1.2219 -1.2137 -1.1654 -1.1628 -0.9747 -0.9723 -0.7709 -0.7615 -0.4929 -0.4519 -0.1707 -0.1614 0.2782 0.2983 2.2040 2.2124 k = 0.1573-1.0771 0.1468 ( 53194 PWs) bands (ev): -20.0224 -20.0212 -19.9579 -19.9569 -19.6449 -19.6427 -19.6251 -19.6233 -13.7667 -13.7663 -13.6596 -13.6596 -12.7441 -12.7440 -12.6756 -12.6754 -11.4975 -11.4972 -11.4575 -11.4574 -8.6568 -8.6566 -8.5443 -8.5441 -7.6756 -7.6753 -6.7450 -6.7447 -6.3981 -6.3973 -6.1268 -6.1263 -6.0730 -6.0726 -5.9557 -5.9555 -5.5485 -5.5480 -5.1736 -5.1724 -5.0666 -5.0662 -4.8603 -4.8597 -4.5285 -4.5272 -4.3266 -4.3254 -4.3020 -4.3010 -4.1892 -4.1888 -3.9765 -3.9763 -3.6998 -3.6994 -3.6015 -3.6013 -3.4964 -3.4961 -3.1518 -3.1516 -3.0708 -3.0706 -2.8523 -2.8517 -2.4541 -2.4535 -2.3924 -2.3914 -1.2892 -1.2875 -1.2708 -1.2683 -1.1743 -1.1740 -1.1520 -1.1496 -0.9446 -0.9434 -0.5923 -0.5908 -0.4248 -0.4235 0.0291 0.0304 0.3380 0.3397 2.2145 2.2180 k = 0.1695-1.0769-0.4279 ( 53170 PWs) bands (ev): -20.0224 -20.0212 -19.9579 -19.9569 -19.6448 -19.6427 -19.6251 -19.6233 -13.7668 -13.7665 -13.6596 -13.6595 -12.7416 -12.7414 -12.6784 -12.6781 -11.4942 -11.4939 -11.4607 -11.4605 -8.6547 -8.6543 -8.5464 -8.5463 -7.6779 -7.6776 -6.7384 -6.7381 -6.3975 -6.3967 -6.1269 -6.1264 -6.0593 -6.0591 -5.9766 -5.9762 -5.5419 -5.5413 -5.1811 -5.1800 -5.0831 -5.0826 -4.8522 -4.8513 -4.5272 -4.5252 -4.3322 -4.3309 -4.2781 -4.2775 -4.1484 -4.1480 -4.0280 -4.0275 -3.7050 -3.7049 -3.5822 -3.5818 -3.5071 -3.5063 -3.1439 -3.1436 -3.0893 -3.0890 -2.8423 -2.8415 -2.4543 -2.4536 -2.3928 -2.3918 -1.3079 -1.3056 -1.2519 -1.2498 -1.1748 -1.1746 -1.1518 -1.1494 -0.9441 -0.9429 -0.5916 -0.5902 -0.4262 -0.4248 0.0306 0.0318 0.3355 0.3372 2.2155 2.2190 k = 0.1634-1.0770-0.1406 ( 53228 PWs) bands (ev): -20.0224 -20.0212 -19.9579 -19.9569 -19.6449 -19.6427 -19.6251 -19.6233 -13.7666 -13.7662 -13.6598 -13.6598 -12.7421 -12.7419 -12.6778 -12.6776 -11.4948 -11.4945 -11.4601 -11.4599 -8.6559 -8.6557 -8.5453 -8.5451 -7.6758 -7.6754 -6.7437 -6.7434 -6.3979 -6.3971 -6.1265 -6.1259 -6.0615 -6.0614 -5.9704 -5.9702 -5.5545 -5.5541 -5.1619 -5.1608 -5.0688 -5.0685 -4.8585 -4.8577 -4.5381 -4.5367 -4.3345 -4.3327 -4.2880 -4.2866 -4.1590 -4.1585 -4.0197 -4.0193 -3.6993 -3.6988 -3.5635 -3.5633 -3.5224 -3.5220 -3.1460 -3.1457 -3.0804 -3.0802 -2.8492 -2.8488 -2.4532 -2.4526 -2.3925 -2.3915 -1.2995 -1.2973 -1.2585 -1.2563 -1.1769 -1.1767 -1.1518 -1.1493 -0.9446 -0.9434 -0.5922 -0.5908 -0.4241 -0.4228 0.0280 0.0291 0.3386 0.3402 2.2152 2.2187 k =-0.4843 0.3589 0.1350 ( 53219 PWs) bands (ev): -20.0711 -20.0702 -19.9255 -19.9240 -19.6856 -19.6834 -19.5960 -19.5940 -13.7342 -13.7096 -13.6500 -13.6305 -12.7330 -12.7138 -12.6650 -12.6363 -11.5280 -11.5117 -11.4882 -11.4769 -8.7380 -8.6752 -8.5685 -8.5513 -7.7698 -7.7553 -6.8321 -6.7917 -6.4542 -6.4527 -6.1512 -6.1422 -6.0134 -5.9775 -5.9113 -5.9052 -5.4198 -5.3378 -5.0145 -4.9710 -4.9176 -4.8749 -4.6538 -4.6232 -4.4960 -4.4523 -4.2832 -4.2539 -4.2296 -4.2186 -4.1361 -4.1029 -4.0494 -3.9631 -3.6334 -3.6192 -3.5765 -3.5618 -3.5159 -3.5041 -3.3009 -3.2594 -3.1715 -3.1570 -2.9795 -2.9736 -2.7162 -2.7122 -2.4269 -2.4260 -1.2954 -1.2929 -1.2371 -1.2342 -1.2181 -1.2153 -1.1671 -1.1611 -0.9749 -0.9694 -0.7676 -0.7637 -0.5118 -0.4502 -0.1702 -0.1616 0.2822 0.2953 2.2018 2.2150 k =-0.4721 0.3591-0.4398 ( 53244 PWs) bands (ev): -20.0712 -20.0702 -19.9257 -19.9238 -19.6859 -19.6830 -19.5960 -19.5940 -13.7436 -13.6788 -13.6782 -13.6236 -12.7417 -12.7009 -12.6817 -12.6225 -11.5469 -11.5300 -11.4644 -11.4642 -8.7706 -8.6533 -8.5556 -8.5517 -7.7762 -7.7485 -6.8542 -6.7736 -6.4553 -6.4525 -6.1532 -6.1392 -6.0286 -5.9600 -5.9121 -5.9042 -5.4519 -5.2774 -5.0605 -4.9866 -4.8917 -4.8639 -4.6715 -4.6348 -4.4941 -4.4176 -4.2658 -4.2498 -4.2441 -4.2381 -4.1407 -4.0906 -4.0877 -3.9180 -3.6313 -3.6294 -3.5855 -3.5801 -3.5091 -3.4904 -3.3183 -3.2373 -3.1770 -3.1537 -2.9824 -2.9714 -2.7181 -2.7097 -2.4268 -2.4254 -1.2974 -1.2950 -1.2351 -1.2312 -1.2236 -1.2178 -1.1692 -1.1560 -0.9765 -0.9664 -0.7684 -0.7620 -0.5424 -0.4198 -0.1742 -0.1575 0.2763 0.3000 2.1968 2.2206 k =-0.4845-1.0771 0.1353 ( 53184 PWs) bands (ev): -20.0224 -20.0212 -19.9579 -19.9569 -19.6448 -19.6427 -19.6252 -19.6233 -13.7684 -13.7680 -13.6579 -13.6579 -12.7336 -12.7334 -12.6868 -12.6865 -11.4829 -11.4827 -11.4716 -11.4715 -8.6329 -8.6327 -8.5696 -8.5692 -7.6790 -7.6786 -6.7398 -6.7394 -6.3971 -6.3964 -6.1210 -6.1206 -6.0715 -6.0710 -5.9573 -5.9572 -5.5462 -5.5458 -5.1818 -5.1809 -5.0589 -5.0582 -4.8876 -4.8868 -4.4841 -4.4825 -4.3689 -4.3672 -4.2917 -4.2900 -4.1446 -4.1442 -4.0271 -4.0264 -3.7051 -3.7046 -3.5960 -3.5954 -3.5106 -3.5097 -3.1223 -3.1217 -3.0571 -3.0570 -2.8690 -2.8687 -2.4537 -2.4531 -2.3918 -2.3908 -1.2953 -1.2928 -1.2709 -1.2688 -1.1774 -1.1770 -1.1522 -1.1497 -0.9452 -0.9440 -0.5915 -0.5901 -0.4172 -0.4160 0.0298 0.0312 0.3385 0.3401 2.2145 2.2180 k =-0.4722-1.0770-0.4395 ( 53192 PWs) bands (ev): -20.0224 -20.0212 -19.9579 -19.9569 -19.6448 -19.6427 -19.6251 -19.6233 -13.7688 -13.7684 -13.6575 -13.6574 -12.7357 -12.7356 -12.6845 -12.6843 -11.4879 -11.4878 -11.4667 -11.4666 -8.6324 -8.6321 -8.5697 -8.5696 -7.6812 -7.6809 -6.7336 -6.7334 -6.3971 -6.3964 -6.1221 -6.1220 -6.0789 -6.0783 -5.9497 -5.9494 -5.5499 -5.5496 -5.1806 -5.1795 -5.0854 -5.0851 -4.8500 -4.8493 -4.5127 -4.5107 -4.3502 -4.3494 -4.2852 -4.2843 -4.1783 -4.1781 -3.9861 -3.9857 -3.7020 -3.7020 -3.6299 -3.6297 -3.4922 -3.4918 -3.1336 -3.1331 -3.0487 -3.0485 -2.8655 -2.8652 -2.4573 -2.4568 -2.3899 -2.3889 -1.2853 -1.2832 -1.2821 -1.2814 -1.1737 -1.1735 -1.1538 -1.1512 -0.9452 -0.9441 -0.5918 -0.5904 -0.4165 -0.4152 0.0302 0.0312 0.3366 0.3382 2.2142 2.2177 k =-0.1573 0.3590-0.1467 ( 53262 PWs) bands (ev): -20.0718 -20.0696 -19.9254 -19.9241 -19.6857 -19.6832 -19.5961 -19.5940 -13.7312 -13.7130 -13.6541 -13.6257 -12.7470 -12.6889 -12.6687 -12.6438 -11.5806 -11.4953 -11.4670 -11.4594 -8.7462 -8.6703 -8.5709 -8.5502 -7.7833 -7.7449 -6.8305 -6.7904 -6.4586 -6.4473 -6.1532 -6.1370 -6.0235 -5.9897 -5.9045 -5.8839 -5.4152 -5.3538 -5.0120 -4.9707 -4.9325 -4.8653 -4.6434 -4.5872 -4.5188 -4.4553 -4.2854 -4.2649 -4.2463 -4.2168 -4.1294 -4.1060 -4.0201 -3.9491 -3.6669 -3.6393 -3.5958 -3.5814 -3.5466 -3.4374 -3.2945 -3.2436 -3.1699 -3.1448 -2.9973 -2.9625 -2.7264 -2.7043 -2.4316 -2.4247 -1.3061 -1.2935 -1.2372 -1.2285 -1.2239 -1.2161 -1.1656 -1.1601 -0.9752 -0.9715 -0.7707 -0.7595 -0.5262 -0.4220 -0.1659 -0.1654 0.2838 0.2925 2.2063 2.2111 k =-0.1696 0.3589 0.4281 ( 53271 PWs) bands (ev): -20.0712 -20.0702 -19.9255 -19.9240 -19.6856 -19.6834 -19.5960 -19.5940 -13.7344 -13.7100 -13.6495 -13.6302 -12.7258 -12.7082 -12.6746 -12.6412 -11.5547 -11.5043 -11.4824 -11.4601 -8.7195 -8.6720 -8.5935 -8.5550 -7.7697 -7.7553 -6.8311 -6.7914 -6.4545 -6.4526 -6.1480 -6.1403 -6.0173 -5.9846 -5.9088 -5.8932 -5.4226 -5.3442 -4.9970 -4.9682 -4.9137 -4.9050 -4.6311 -4.6087 -4.4838 -4.4442 -4.3038 -4.2918 -4.2382 -4.2098 -4.1305 -4.0778 -4.0208 -4.0012 -3.6652 -3.6222 -3.6151 -3.5784 -3.4995 -3.4603 -3.3041 -3.2477 -3.1646 -3.1395 -2.9843 -2.9770 -2.7194 -2.7084 -2.4292 -2.4274 -1.3023 -1.2961 -1.2360 -1.2324 -1.2220 -1.2188 -1.1671 -1.1608 -0.9751 -0.9702 -0.7689 -0.7633 -0.5037 -0.4404 -0.1701 -0.1608 0.2814 0.2930 2.2023 2.2140 k =-0.1635 0.3590 0.1407 ( 53240 PWs) bands (ev): -20.0717 -20.0697 -19.9256 -19.9239 -19.6855 -19.6835 -19.5961 -19.5940 -13.7395 -13.6836 -13.6820 -13.6190 -12.7396 -12.6875 -12.6695 -12.6531 -11.5565 -11.5024 -11.4809 -11.4617 -8.7210 -8.6719 -8.5777 -8.5693 -7.7881 -7.7369 -6.8503 -6.7702 -6.4591 -6.4465 -6.1592 -6.1345 -6.0062 -5.9895 -5.9198 -5.8853 -5.4469 -5.2978 -5.0507 -5.0000 -4.9084 -4.8060 -4.6855 -4.6094 -4.5164 -4.4222 -4.3009 -4.2732 -4.2269 -4.2135 -4.1297 -4.0871 -4.0443 -3.9618 -3.6459 -3.6448 -3.6134 -3.5864 -3.5137 -3.4499 -3.2863 -3.2609 -3.1677 -3.1422 -2.9935 -2.9659 -2.7235 -2.7059 -2.4316 -2.4255 -1.3045 -1.2923 -1.2377 -1.2325 -1.2222 -1.2133 -1.1670 -1.1612 -0.9741 -0.9729 -0.7712 -0.7613 -0.4931 -0.4518 -0.1706 -0.1615 0.2780 0.2984 2.2045 2.2119 k = 0.4844 0.3591-0.1351 ( 53219 PWs) bands (ev): -20.0711 -20.0702 -19.9255 -19.9240 -19.6856 -19.6834 -19.5960 -19.5940 -13.7342 -13.7096 -13.6500 -13.6305 -12.7332 -12.7136 -12.6649 -12.6364 -11.5281 -11.5118 -11.4881 -11.4769 -8.7383 -8.6748 -8.5686 -8.5512 -7.7695 -7.7557 -6.8322 -6.7915 -6.4542 -6.4527 -6.1515 -6.1420 -6.0130 -5.9779 -5.9114 -5.9052 -5.4201 -5.3377 -5.0127 -4.9722 -4.9200 -4.8727 -4.6526 -4.6243 -4.4970 -4.4514 -4.2824 -4.2556 -4.2276 -4.2198 -4.1354 -4.1037 -4.0488 -3.9633 -3.6352 -3.6187 -3.5767 -3.5600 -3.5162 -3.5042 -3.3010 -3.2592 -3.1718 -3.1568 -2.9794 -2.9736 -2.7164 -2.7120 -2.4272 -2.4257 -1.2944 -1.2939 -1.2366 -1.2346 -1.2183 -1.2153 -1.1679 -1.1602 -0.9746 -0.9698 -0.7674 -0.7639 -0.5116 -0.4504 -0.1705 -0.1612 0.2830 0.2946 2.2025 2.2144 highest occupied, lowest unoccupied level (ev): 0.5926 2.1968 ! total energy = -693.89437454 Ry Harris-Foulkes estimate = -693.89437454 Ry estimated scf accuracy < 8.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -760.74665262 Ry hartree contribution = 451.32234142 Ry xc contribution = -174.38926914 Ry ewald contribution = -210.08079421 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 9 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00122343 -0.00027782 0.00011177 atom 3 type 3 force = -0.00040951 -0.00000507 0.00147296 atom 4 type 2 force = 0.00122061 0.00032117 0.00084577 atom 5 type 4 force = -0.00035193 -0.00141666 0.00011695 atom 6 type 2 force = 0.00000500 -0.00073260 -0.00067742 atom 7 type 4 force = 0.00007532 -0.00050267 0.00022563 atom 8 type 4 force = 0.00025043 -0.00017228 0.00060537 atom 9 type 4 force = 0.00049459 -0.00024689 -0.00051468 atom 10 type 2 force = 0.00014232 0.00016312 0.00036434 atom 11 type 2 force = -0.00035947 -0.00057225 -0.00037273 atom 12 type 4 force = 0.00048992 -0.00026246 0.00042923 atom 13 type 4 force = -0.00007799 -0.00047935 0.00031852 atom 14 type 4 force = -0.00068663 -0.00017100 0.00023770 atom 15 type 2 force = -0.00105550 0.00082058 0.00037527 atom 16 type 3 force = -0.00122343 0.00027782 -0.00011177 atom 17 type 3 force = 0.00040951 0.00000507 -0.00147296 atom 18 type 2 force = -0.00122061 -0.00032117 -0.00084577 atom 19 type 4 force = 0.00035193 0.00141666 -0.00011695 atom 20 type 2 force = -0.00000500 0.00073260 0.00067742 atom 21 type 4 force = -0.00007532 0.00050267 -0.00022563 atom 22 type 4 force = -0.00025043 0.00017228 -0.00060537 atom 23 type 4 force = -0.00049459 0.00024689 0.00051468 atom 24 type 2 force = -0.00014232 -0.00016312 -0.00036434 atom 25 type 2 force = 0.00035947 0.00057225 0.00037273 atom 26 type 4 force = -0.00048992 0.00026246 -0.00042923 atom 27 type 4 force = 0.00007799 0.00047935 -0.00031852 atom 28 type 4 force = 0.00068663 0.00017100 -0.00023770 atom 29 type 2 force = 0.00105550 -0.00082058 -0.00037527 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = -0.00109396 0.00011178 0.00024355 atom 32 type 3 force = 0.00045563 -0.00012546 -0.00148698 atom 33 type 2 force = -0.00041689 0.00049787 -0.00114711 atom 34 type 4 force = 0.00026895 -0.00152789 -0.00008000 atom 35 type 2 force = 0.00012506 -0.00064371 0.00047954 atom 36 type 4 force = -0.00010709 -0.00059176 -0.00019385 atom 37 type 4 force = -0.00026576 -0.00015188 -0.00064146 atom 38 type 4 force = -0.00054598 -0.00025031 0.00055668 atom 39 type 2 force = -0.00067730 -0.00026564 -0.00038320 atom 40 type 2 force = 0.00056729 -0.00058093 0.00049068 atom 41 type 4 force = -0.00046284 -0.00020824 -0.00048535 atom 42 type 4 force = 0.00000504 -0.00041979 -0.00029689 atom 43 type 4 force = 0.00066084 -0.00021305 -0.00030076 atom 44 type 2 force = 0.00049047 0.00071958 -0.00004116 atom 45 type 3 force = 0.00109396 -0.00011178 -0.00024355 atom 46 type 3 force = -0.00045563 0.00012546 0.00148698 atom 47 type 2 force = 0.00041689 -0.00049787 0.00114711 atom 48 type 4 force = -0.00026895 0.00152789 0.00008000 atom 49 type 2 force = -0.00012506 0.00064371 -0.00047954 atom 50 type 4 force = 0.00010709 0.00059176 0.00019385 atom 51 type 4 force = 0.00026576 0.00015188 0.00064146 atom 52 type 4 force = 0.00054598 0.00025031 -0.00055668 atom 53 type 2 force = 0.00067730 0.00026564 0.00038320 atom 54 type 2 force = -0.00056729 0.00058093 -0.00049068 atom 55 type 4 force = 0.00046284 0.00020824 0.00048535 atom 56 type 4 force = -0.00000504 0.00041979 0.00029689 atom 57 type 4 force = -0.00066084 0.00021305 0.00030076 atom 58 type 2 force = -0.00049047 -0.00071958 0.00004116 Total force = 0.007557 Total SCF correction = 0.000194 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.12 0.00000616 0.00000027 -0.00000498 0.91 0.04 -0.73 0.00000027 -0.00000068 -0.00000057 0.04 -0.10 -0.08 -0.00000498 -0.00000057 -0.00000308 -0.73 -0.08 -0.45 number of scf cycles = 21 number of bfgs steps = 20 enthalpy old = -693.8942521105 Ry enthalpy new = -693.8943745360 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0117260633 bohr new conv_thr = 0.0000000122 Ry new unit-cell volume = 4137.05917 a.u.^3 ( 613.04891 Ang^3 ) density = 1.41804 g/cm^3 CELL_PARAMETERS (angstrom) 10.712873312 -0.000937392 0.221171462 -0.000406417 4.786703019 0.001057597 -0.222382409 0.002585914 11.950494616 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.756401407 0.964960157 12.085652053 O 0.513226915 0.921745309 10.352189877 C 9.350127522 2.387763249 10.237568844 H 8.986635988 3.209618754 9.622456878 C 0.726684060 2.557287107 8.638887998 H 1.419852953 1.852878503 8.167328300 H 1.321507009 3.369018978 9.084678978 H 0.072820902 3.009064530 7.884259649 C 8.498159344 1.927584439 11.259226237 C 7.174080894 2.624666660 11.463184794 H 7.527932505 3.400117759 0.279930736 H 6.420822928 1.915299086 11.824261587 H 6.829478801 3.114505405 10.545324379 C -0.074352962 1.893016880 9.731387447 O 1.733683080 3.823391385 0.087071623 O 9.976857572 3.866606232 1.820533809 C 1.139956965 2.400588293 1.935154842 H 1.503448498 1.578732787 2.550266797 C 9.763400426 2.231064435 3.533835677 H 9.070231534 2.935473039 4.005395386 H 9.168577478 1.419332563 3.088044697 H 10.417263595 1.779287011 4.288464037 C 1.991925143 2.860767103 0.913497439 C 3.316003593 2.163684882 0.709538881 H 2.962151982 1.388233783 11.892792950 H 4.069261559 2.873052455 0.348462099 H 3.660605685 1.673846137 1.627399297 C 10.564437449 2.895334661 2.441336239 Cu 5.245042249 2.394175771 6.086361838 O 6.981994669 3.351460455 6.179525799 O 4.505793338 3.319440505 7.678365242 C 6.385087071 -0.004538261 8.018374966 H 6.747751231 0.818321702 8.632643670 C 4.295459153 0.163716696 9.395704004 H 3.602773646 4.244873158 9.868214864 H 3.699399356 0.975925914 8.952609081 H 4.950484963 0.614059911 10.150221138 C 7.238130679 4.318544313 7.000934884 C 8.562034910 0.229546795 6.793288035 H 8.427920880 1.007061269 6.025920926 H 9.314816646 4.307405090 6.432445753 H 8.907628074 0.720617297 7.710067894 C 5.094975654 4.287958914 8.302446662 O 3.508089829 1.436891087 5.993197876 O 5.984291149 1.468911036 4.494358444 C 4.104997416 4.792889802 4.154348709 H 3.742333256 3.970029840 3.540080005 C 6.194625345 4.624634846 2.777019682 H 6.887310840 0.543478383 2.304508811 H 6.790685131 3.812425627 3.220114595 H 5.539599524 4.174291631 2.022502548 C 3.251953808 0.469807228 5.171788802 C 1.928049577 4.558804746 5.379435640 H 2.062163607 3.781290272 6.146802750 H 1.175267841 0.480946451 5.740277933 H 1.582456413 4.067734244 4.462655792 C 5.395108843 0.500392627 3.870277024 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 177.87752, renormalised to 178.00000 total cpu time spent up to now is 7958.1 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 total cpu time spent up to now is 8000.7 secs total energy = -693.89315565 Ry Harris-Foulkes estimate = -694.36024944 Ry estimated scf accuracy < 0.00128163 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.20E-07, avg # of iterations = 4.8 total cpu time spent up to now is 8043.6 secs total energy = -693.89384240 Ry Harris-Foulkes estimate = -693.89606833 Ry estimated scf accuracy < 0.00683232 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.20E-07, avg # of iterations = 4.0 total cpu time spent up to now is 8073.8 secs total energy = -693.89449916 Ry Harris-Foulkes estimate = -693.89458044 Ry estimated scf accuracy < 0.00038740 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.18E-07, avg # of iterations = 2.0 total cpu time spent up to now is 8092.3 secs total energy = -693.89444040 Ry Harris-Foulkes estimate = -693.89451657 Ry estimated scf accuracy < 0.00020687 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 3.0 total cpu time spent up to now is 8117.2 secs total energy = -693.89446884 Ry Harris-Foulkes estimate = -693.89447213 Ry estimated scf accuracy < 0.00000624 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.50E-09, avg # of iterations = 4.0 total cpu time spent up to now is 8152.7 secs total energy = -693.89447264 Ry Harris-Foulkes estimate = -693.89447358 Ry estimated scf accuracy < 0.00000455 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 8171.1 secs total energy = -693.89447190 Ry Harris-Foulkes estimate = -693.89447279 Ry estimated scf accuracy < 0.00000190 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 4.0 total cpu time spent up to now is 8200.6 secs total energy = -693.89447244 Ry Harris-Foulkes estimate = -693.89447248 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.41E-11, avg # of iterations = 3.0 total cpu time spent up to now is 8222.8 secs total energy = -693.89447244 Ry Harris-Foulkes estimate = -693.89447245 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 10 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.66E-11, avg # of iterations = 3.1 Magnetic moment per site: atom: 1 charge: 8.5608 magn: 0.6234 constr: 0.0000 atom: 2 charge: 3.4667 magn: 0.0638 constr: 0.0000 atom: 3 charge: 3.4629 magn: 0.0642 constr: 0.0000 atom: 4 charge: 0.6298 magn: 0.0013 constr: 0.0000 atom: 5 charge: 0.3913 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6385 magn: 0.0020 constr: 0.0000 atom: 7 charge: 0.4326 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.4008 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4097 magn: 0.0003 constr: 0.0000 atom: 10 charge: 0.6111 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6367 magn: 0.0019 constr: 0.0000 atom: 12 charge: 0.4053 magn: -0.0001 constr: 0.0000 atom: 13 charge: 0.4303 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.4047 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6071 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.4667 magn: 0.0638 constr: 0.0000 atom: 17 charge: 3.4629 magn: 0.0642 constr: 0.0000 atom: 18 charge: 0.6298 magn: 0.0013 constr: 0.0000 atom: 19 charge: 0.3913 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6385 magn: 0.0020 constr: 0.0000 atom: 21 charge: 0.4326 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.4008 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4097 magn: 0.0003 constr: 0.0000 atom: 24 charge: 0.6111 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6367 magn: 0.0019 constr: 0.0000 atom: 26 charge: 0.4053 magn: -0.0001 constr: 0.0000 atom: 27 charge: 0.4303 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.4047 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6071 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5605 magn: 0.6235 constr: 0.0000 atom: 31 charge: 3.4669 magn: 0.0638 constr: 0.0000 atom: 32 charge: 3.4649 magn: 0.0642 constr: 0.0000 atom: 33 charge: 0.6297 magn: 0.0013 constr: 0.0000 atom: 34 charge: 0.3921 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6398 magn: 0.0020 constr: 0.0000 atom: 36 charge: 0.4326 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.4012 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4084 magn: 0.0003 constr: 0.0000 atom: 39 charge: 0.6099 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6365 magn: 0.0019 constr: 0.0000 atom: 41 charge: 0.4051 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4299 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.4039 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6091 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.4669 magn: 0.0638 constr: 0.0000 atom: 46 charge: 3.4649 magn: 0.0642 constr: 0.0000 atom: 47 charge: 0.6297 magn: 0.0013 constr: 0.0000 atom: 48 charge: 0.3921 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6398 magn: 0.0020 constr: 0.0000 atom: 50 charge: 0.4326 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.4012 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4084 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.6099 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6365 magn: 0.0019 constr: 0.0000 atom: 55 charge: 0.4051 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4299 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.4039 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6091 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 8246.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1575 0.3591 0.1467 ( 53262 PWs) bands (ev): -20.1836 -20.1816 -20.0339 -20.0333 -19.8029 -19.8014 -19.7174 -19.7168 -13.7550 -13.7363 -13.6769 -13.6484 -12.7714 -12.7129 -12.6951 -12.6693 -11.5935 -11.5082 -11.4801 -11.4731 -8.7670 -8.6939 -8.6035 -8.5822 -7.8895 -7.8525 -6.8994 -6.8606 -6.5581 -6.5458 -6.5304 -6.5230 -6.0671 -6.0346 -5.9422 -5.9183 -5.4262 -5.3649 -5.0210 -4.9846 -4.9362 -4.8782 -4.6553 -4.5973 -4.5647 -4.4838 -4.3652 -4.3391 -4.2958 -4.2670 -4.1525 -4.1252 -4.0373 -3.9618 -3.8065 -3.7044 -3.6847 -3.6379 -3.6100 -3.4749 -3.3478 -3.3085 -3.2033 -3.1800 -3.1144 -3.0983 -2.7707 -2.7569 -2.6952 -2.6927 -2.5696 -2.5328 -1.6807 -1.6764 -1.6054 -1.6010 -1.4671 -1.4642 -1.4132 -1.4033 -1.0643 -1.0458 -0.7375 -0.6292 -0.2769 -0.2757 0.1667 0.1764 0.5750 0.5862 k = 0.1693 0.3592-0.4285 ( 53271 PWs) bands (ev): -20.1829 -20.1823 -20.0340 -20.0332 -19.8027 -19.8016 -19.7173 -19.7169 -13.7580 -13.7334 -13.6725 -13.6528 -12.7495 -12.7340 -12.6999 -12.6667 -11.5678 -11.5177 -11.4955 -11.4732 -8.7395 -8.6927 -8.6286 -8.5883 -7.8757 -7.8631 -6.9001 -6.8613 -6.5552 -6.5511 -6.5287 -6.5222 -6.0641 -6.0288 -5.9446 -5.9272 -5.4336 -5.3555 -5.0013 -4.9830 -4.9211 -4.9167 -4.6459 -4.6147 -4.5224 -4.4725 -4.3841 -4.3725 -4.2938 -4.2673 -4.1456 -4.0938 -4.0307 -4.0127 -3.8036 -3.7366 -3.6707 -3.6517 -3.5331 -3.5124 -3.3508 -3.2916 -3.2047 -3.1885 -3.1094 -3.1036 -2.7688 -2.7571 -2.6996 -2.6949 -2.5592 -2.5355 -1.6810 -1.6780 -1.6053 -1.6020 -1.4717 -1.4640 -1.4116 -1.4030 -1.0591 -1.0525 -0.7134 -0.6486 -0.2797 -0.2700 0.1634 0.1771 0.5722 0.5867 k = 0.1634 0.3592-0.1409 ( 53240 PWs) bands (ev): -20.1835 -20.1817 -20.0341 -20.0331 -19.8024 -19.8018 -19.7174 -19.7167 -13.7632 -13.7062 -13.7056 -13.6417 -12.7642 -12.7127 -12.6929 -12.6803 -11.5696 -11.5156 -11.4938 -11.4751 -8.7417 -8.6925 -8.6113 -8.6036 -7.8939 -7.8449 -6.9185 -6.8408 -6.5577 -6.5452 -6.5342 -6.5203 -6.0558 -6.0368 -5.9545 -5.9173 -5.4579 -5.3090 -5.0559 -5.0209 -4.9115 -4.8172 -4.6915 -4.6233 -4.5627 -4.4470 -4.3692 -4.3653 -4.2767 -4.2691 -4.1464 -4.1057 -4.0591 -3.9700 -3.8026 -3.7317 -3.6784 -3.6425 -3.5812 -3.4759 -3.3422 -3.3162 -3.2026 -3.1800 -3.1177 -3.0950 -2.7713 -2.7586 -2.6968 -2.6928 -2.5631 -2.5365 -1.6819 -1.6753 -1.6069 -1.5995 -1.4648 -1.4636 -1.4142 -1.4051 -1.0637 -1.0493 -0.7030 -0.6593 -0.2819 -0.2716 0.1622 0.1829 0.5739 0.5849 k = 0.1573-1.0774 0.1470 ( 53194 PWs) bands (ev): -20.1347 -20.1343 -20.0663 -20.0657 -19.7621 -19.7616 -19.7464 -19.7462 -13.7897 -13.7896 -13.6819 -13.6815 -12.7666 -12.7661 -12.7030 -12.7024 -11.5103 -11.5101 -11.4708 -11.4708 -8.6766 -8.6758 -8.5786 -8.5779 -7.7860 -7.7851 -6.8172 -6.8166 -6.5350 -6.5336 -6.4788 -6.4782 -6.1150 -6.1146 -5.9907 -5.9904 -5.5576 -5.5571 -5.1825 -5.1802 -5.0827 -5.0814 -4.8784 -4.8779 -4.5659 -4.5648 -4.4149 -4.4146 -4.3492 -4.3485 -4.2005 -4.2001 -3.9858 -3.9854 -3.7446 -3.7438 -3.7223 -3.7210 -3.5587 -3.5585 -3.1790 -3.1786 -3.1261 -3.1258 -2.9590 -2.9585 -2.6681 -2.6671 -2.5951 -2.5936 -2.4627 -2.4618 -1.7178 -1.7177 -1.5838 -1.5822 -1.4400 -1.4392 -1.3565 -1.3562 -0.9756 -0.9742 -0.6319 -0.6305 0.0019 0.0035 0.1923 0.1936 0.5969 0.5990 k = 0.1692-1.0773-0.4281 ( 53170 PWs) bands (ev): -20.1347 -20.1343 -20.0663 -20.0657 -19.7621 -19.7615 -19.7464 -19.7462 -13.7899 -13.7897 -13.6818 -13.6814 -12.7639 -12.7635 -12.7058 -12.7052 -11.5071 -11.5069 -11.4740 -11.4738 -8.6743 -8.6734 -8.5809 -8.5802 -7.7881 -7.7873 -6.8109 -6.8103 -6.5353 -6.5340 -6.4783 -6.4777 -6.1032 -6.1028 -6.0091 -6.0086 -5.5491 -5.5485 -5.1896 -5.1873 -5.1051 -5.1045 -4.8698 -4.8691 -4.5538 -4.5523 -4.4262 -4.4259 -4.3282 -4.3267 -4.1595 -4.1591 -4.0350 -4.0349 -3.7544 -3.7531 -3.7270 -3.7256 -3.5399 -3.5391 -3.1761 -3.1756 -3.1410 -3.1406 -2.9561 -2.9554 -2.6693 -2.6683 -2.5664 -2.5642 -2.4855 -2.4850 -1.7186 -1.7184 -1.5837 -1.5822 -1.4402 -1.4393 -1.3551 -1.3549 -0.9751 -0.9737 -0.6333 -0.6318 0.0037 0.0053 0.1872 0.1887 0.5998 0.6018 k = 0.1633-1.0773-0.1406 ( 53228 PWs) bands (ev): -20.1347 -20.1343 -20.0663 -20.0657 -19.7621 -19.7615 -19.7464 -19.7462 -13.7896 -13.7895 -13.6821 -13.6816 -12.7645 -12.7640 -12.7053 -12.7047 -11.5077 -11.5074 -11.4734 -11.4732 -8.6755 -8.6747 -8.5798 -8.5791 -7.7861 -7.7852 -6.8160 -6.8153 -6.5351 -6.5337 -6.4786 -6.4780 -6.1056 -6.1052 -6.0030 -6.0028 -5.5633 -5.5628 -5.1710 -5.1686 -5.0833 -5.0818 -4.8782 -4.8775 -4.5811 -4.5799 -4.4072 -4.4065 -4.3466 -4.3452 -4.1705 -4.1701 -4.0281 -4.0278 -3.7416 -3.7400 -3.7072 -3.7057 -3.5639 -3.5631 -3.1672 -3.1665 -3.1449 -3.1440 -2.9585 -2.9582 -2.6679 -2.6670 -2.5734 -2.5719 -2.4800 -2.4793 -1.7163 -1.7162 -1.5836 -1.5820 -1.4408 -1.4400 -1.3567 -1.3565 -0.9754 -0.9740 -0.6318 -0.6303 -0.0002 0.0011 0.1940 0.1951 0.5976 0.5996 k =-0.4841 0.3590 0.1348 ( 53219 PWs) bands (ev): -20.1829 -20.1822 -20.0340 -20.0332 -19.8027 -19.8016 -19.7172 -19.7169 -13.7577 -13.7330 -13.6730 -13.6532 -12.7568 -12.7389 -12.6905 -12.6621 -11.5415 -11.5244 -11.5017 -11.4899 -8.7591 -8.6954 -8.6032 -8.5847 -7.8763 -7.8623 -6.9008 -6.8621 -6.5522 -6.5512 -6.5315 -6.5251 -6.0584 -6.0229 -5.9460 -5.9400 -5.4311 -5.3499 -5.0196 -4.9827 -4.9330 -4.8858 -4.6756 -4.6317 -4.5348 -4.4861 -4.3586 -4.3310 -4.2817 -4.2711 -4.1531 -4.1202 -4.0625 -3.9743 -3.7410 -3.7173 -3.6670 -3.6568 -3.5660 -3.5408 -3.3499 -3.3069 -3.2060 -3.1917 -3.1059 -3.0974 -2.7686 -2.7646 -2.6947 -2.6928 -2.5527 -2.5287 -1.6796 -1.6771 -1.6056 -1.6025 -1.4654 -1.4626 -1.4094 -1.4075 -1.0581 -1.0531 -0.7223 -0.6583 -0.2816 -0.2717 0.1639 0.1789 0.5770 0.5894 k =-0.4723 0.3592-0.4404 ( 53244 PWs) bands (ev): -20.1829 -20.1822 -20.0344 -20.0329 -19.8032 -19.8011 -19.7172 -19.7169 -13.7671 -13.7026 -13.7009 -13.6461 -12.7649 -12.7276 -12.7064 -12.6482 -11.5603 -11.5425 -11.4782 -11.4772 -8.7918 -8.6744 -8.5895 -8.5847 -7.8824 -7.8560 -6.9222 -6.8448 -6.5525 -6.5512 -6.5344 -6.5216 -6.0757 -6.0057 -5.9474 -5.9366 -5.4624 -5.2899 -5.0663 -5.0027 -4.8963 -4.8806 -4.6876 -4.6541 -4.5292 -4.4402 -4.3442 -4.3437 -4.2949 -4.2840 -4.1593 -4.1036 -4.1007 -3.9318 -3.7403 -3.7175 -3.6663 -3.6606 -3.5862 -3.5290 -3.3671 -3.2828 -3.2157 -3.1933 -3.1046 -3.0948 -2.7624 -2.7622 -2.7002 -2.6951 -2.5631 -2.5164 -1.6814 -1.6768 -1.6071 -1.6013 -1.4706 -1.4672 -1.4063 -1.4032 -1.0591 -1.0485 -0.7562 -0.6275 -0.2845 -0.2663 0.1580 0.1826 0.5721 0.5942 k =-0.4843-1.0774 0.1351 ( 53184 PWs) bands (ev): -20.1348 -20.1344 -20.0663 -20.0657 -19.7620 -19.7615 -19.7464 -19.7462 -13.7914 -13.7913 -13.6802 -13.6798 -12.7561 -12.7556 -12.7140 -12.7134 -11.4959 -11.4958 -11.4848 -11.4847 -8.6526 -8.6518 -8.6039 -8.6032 -7.7893 -7.7884 -6.8115 -6.8110 -6.5326 -6.5313 -6.4779 -6.4774 -6.1158 -6.1151 -5.9900 -5.9897 -5.5539 -5.5534 -5.1891 -5.1875 -5.0725 -5.0710 -4.9060 -4.9051 -4.5125 -4.5111 -4.4568 -4.4561 -4.3490 -4.3479 -4.1608 -4.1604 -4.0356 -4.0353 -3.7557 -3.7541 -3.7254 -3.7235 -3.5431 -3.5422 -3.1532 -3.1520 -3.1200 -3.1189 -2.9760 -2.9757 -2.6686 -2.6676 -2.5795 -2.5776 -2.4866 -2.4863 -1.7161 -1.7160 -1.5827 -1.5812 -1.4422 -1.4414 -1.3577 -1.3573 -0.9747 -0.9733 -0.6234 -0.6220 0.0026 0.0042 0.1940 0.1952 0.5923 0.5943 k =-0.4724-1.0773-0.4401 ( 53192 PWs) bands (ev): -20.1348 -20.1344 -20.0663 -20.0657 -19.7621 -19.7615 -19.7464 -19.7462 -13.7918 -13.7916 -13.6797 -13.6793 -12.7584 -12.7580 -12.7115 -12.7111 -11.5007 -11.5007 -11.4800 -11.4800 -8.6524 -8.6515 -8.6038 -8.6031 -7.7915 -7.7906 -6.8059 -6.8053 -6.5330 -6.5317 -6.4776 -6.4772 -6.1218 -6.1213 -5.9841 -5.9836 -5.5576 -5.5572 -5.1871 -5.1855 -5.0989 -5.0986 -4.8710 -4.8702 -4.5423 -4.5408 -4.4436 -4.4429 -4.3341 -4.3327 -4.1907 -4.1905 -3.9949 -3.9948 -3.7822 -3.7822 -3.7270 -3.7256 -3.5315 -3.5315 -3.1693 -3.1689 -3.1048 -3.1040 -2.9685 -2.9681 -2.6691 -2.6681 -2.5983 -2.5962 -2.4728 -2.4726 -1.7173 -1.7172 -1.5836 -1.5820 -1.4445 -1.4437 -1.3539 -1.3537 -0.9753 -0.9739 -0.6233 -0.6218 0.0021 0.0035 0.1922 0.1933 0.5933 0.5952 k =-0.1574 0.3591-0.1469 ( 53262 PWs) bands (ev): -20.1836 -20.1816 -20.0339 -20.0334 -19.8029 -19.8014 -19.7174 -19.7168 -13.7549 -13.7364 -13.6769 -13.6484 -12.7715 -12.7124 -12.6954 -12.6693 -11.5935 -11.5082 -11.4801 -11.4731 -8.7672 -8.6936 -8.6033 -8.5825 -7.8897 -7.8523 -6.8993 -6.8606 -6.5579 -6.5461 -6.5301 -6.5232 -6.0671 -6.0346 -5.9421 -5.9185 -5.4262 -5.3648 -5.0227 -4.9840 -4.9352 -4.8785 -4.6550 -4.5979 -4.5646 -4.4839 -4.3640 -4.3409 -4.2972 -4.2645 -4.1522 -4.1251 -4.0375 -3.9619 -3.8068 -3.7048 -3.6845 -3.6377 -3.6099 -3.4749 -3.3480 -3.3082 -3.2031 -3.1800 -3.1145 -3.0982 -2.7708 -2.7569 -2.6962 -2.6915 -2.5691 -2.5336 -1.6805 -1.6766 -1.6057 -1.6008 -1.4678 -1.4634 -1.4129 -1.4036 -1.0642 -1.0459 -0.7375 -0.6293 -0.2768 -0.2757 0.1667 0.1764 0.5768 0.5845 k =-0.1693 0.3590 0.4283 ( 53271 PWs) bands (ev): -20.1829 -20.1822 -20.0340 -20.0332 -19.8027 -19.8016 -19.7173 -19.7169 -13.7579 -13.7335 -13.6724 -13.6528 -12.7496 -12.7339 -12.6998 -12.6668 -11.5677 -11.5179 -11.4954 -11.4733 -8.7395 -8.6928 -8.6280 -8.5887 -7.8764 -7.8623 -6.8998 -6.8616 -6.5541 -6.5522 -6.5289 -6.5220 -6.0642 -6.0286 -5.9446 -5.9273 -5.4334 -5.3557 -5.0017 -4.9824 -4.9207 -4.9177 -4.6458 -4.6150 -4.5228 -4.4715 -4.3831 -4.3716 -4.2971 -4.2654 -4.1463 -4.0933 -4.0309 -4.0127 -3.8038 -3.7369 -3.6711 -3.6510 -3.5331 -3.5123 -3.3508 -3.2919 -3.2042 -3.1884 -3.1095 -3.1036 -2.7690 -2.7568 -2.6986 -2.6959 -2.5584 -2.5366 -1.6808 -1.6782 -1.6052 -1.6021 -1.4724 -1.4631 -1.4112 -1.4035 -1.0586 -1.0530 -0.7133 -0.6487 -0.2796 -0.2700 0.1642 0.1764 0.5731 0.5858 k =-0.1633 0.3591 0.1407 ( 53240 PWs) bands (ev): -20.1835 -20.1817 -20.0341 -20.0331 -19.8024 -19.8018 -19.7174 -19.7167 -13.7632 -13.7063 -13.7056 -13.6416 -12.7643 -12.7125 -12.6930 -12.6803 -11.5697 -11.5155 -11.4939 -11.4751 -8.7423 -8.6917 -8.6113 -8.6038 -7.8942 -7.8447 -6.9183 -6.8411 -6.5575 -6.5452 -6.5343 -6.5203 -6.0560 -6.0367 -5.9542 -5.9175 -5.4577 -5.3091 -5.0569 -5.0201 -4.9116 -4.8171 -4.6915 -4.6242 -4.5628 -4.4472 -4.3682 -4.3630 -4.2758 -4.2729 -4.1462 -4.1049 -4.0592 -3.9702 -3.8026 -3.7318 -3.6782 -3.6431 -3.5806 -3.4759 -3.3421 -3.3163 -3.2025 -3.1800 -3.1179 -3.0949 -2.7716 -2.7585 -2.6971 -2.6922 -2.5619 -2.5381 -1.6818 -1.6754 -1.6070 -1.5994 -1.4645 -1.4639 -1.4143 -1.4050 -1.0635 -1.0496 -0.7035 -0.6589 -0.2819 -0.2715 0.1620 0.1831 0.5747 0.5841 k = 0.4842 0.3592-0.1349 ( 53219 PWs) bands (ev): -20.1829 -20.1822 -20.0340 -20.0332 -19.8027 -19.8016 -19.7172 -19.7169 -13.7577 -13.7331 -13.6729 -13.6532 -12.7570 -12.7386 -12.6906 -12.6621 -11.5416 -11.5244 -11.5017 -11.4899 -8.7594 -8.6948 -8.6039 -8.5842 -7.8758 -7.8627 -6.9011 -6.8618 -6.5524 -6.5510 -6.5315 -6.5250 -6.0581 -6.0231 -5.9464 -5.9397 -5.4313 -5.3499 -5.0188 -4.9831 -4.9341 -4.8849 -4.6740 -4.6329 -4.5356 -4.4858 -4.3580 -4.3335 -4.2780 -4.2733 -4.1523 -4.1206 -4.0621 -3.9746 -3.7413 -3.7170 -3.6664 -3.6575 -3.5658 -3.5410 -3.3505 -3.3063 -3.2065 -3.1915 -3.1054 -3.0976 -2.7685 -2.7648 -2.6958 -2.6915 -2.5527 -2.5287 -1.6795 -1.6772 -1.6056 -1.6025 -1.4648 -1.4633 -1.4097 -1.4071 -1.0584 -1.0528 -0.7224 -0.6582 -0.2816 -0.2717 0.1649 0.1779 0.5775 0.5889 ------ SPIN DOWN ---------- k = 0.1575 0.3591 0.1467 ( 53262 PWs) bands (ev): -20.0691 -20.0670 -19.9209 -19.9203 -19.6834 -19.6818 -19.5923 -19.5916 -13.7261 -13.7077 -13.6484 -13.6200 -12.7408 -12.6832 -12.6619 -12.6374 -11.5778 -11.4921 -11.4639 -11.4563 -8.7452 -8.6697 -8.5694 -8.5484 -7.7823 -7.7442 -6.8246 -6.7843 -6.4576 -6.4463 -6.1481 -6.1318 -6.0232 -5.9892 -5.9037 -5.8826 -5.4100 -5.3485 -5.0016 -4.9641 -4.9240 -4.8576 -4.6343 -4.5782 -4.5156 -4.4510 -4.2837 -4.2609 -4.2418 -4.2154 -4.1250 -4.1027 -4.0165 -3.9460 -3.6631 -3.6335 -3.5895 -3.5780 -3.5437 -3.4342 -3.2864 -3.2360 -3.1637 -3.1377 -2.9928 -2.9576 -2.7202 -2.6981 -2.4256 -2.4189 -1.3083 -1.2935 -1.2337 -1.2242 -1.2193 -1.2105 -1.1607 -1.1580 -0.9685 -0.9642 -0.7676 -0.7569 -0.5261 -0.4225 -0.1617 -0.1609 0.2894 0.2979 2.2174 2.2261 k = 0.1693 0.3592-0.4285 ( 53271 PWs) bands (ev): -20.0683 -20.0677 -19.9210 -19.9201 -19.6831 -19.6820 -19.5922 -19.5917 -13.7293 -13.7046 -13.6440 -13.6244 -12.7197 -12.7021 -12.6682 -12.6346 -11.5519 -11.5014 -11.4793 -11.4568 -8.7189 -8.6710 -8.5920 -8.5531 -7.7683 -7.7550 -6.8255 -6.7850 -6.4536 -6.4515 -6.1434 -6.1346 -6.0168 -5.9844 -5.9076 -5.8924 -5.4174 -5.3386 -4.9874 -4.9621 -4.9049 -4.8965 -4.6221 -4.5994 -4.4812 -4.4401 -4.3026 -4.2880 -4.2329 -4.2077 -4.1257 -4.0753 -4.0175 -3.9979 -3.6617 -3.6162 -3.6089 -3.5752 -3.4960 -3.4575 -3.2963 -3.2393 -3.1585 -3.1325 -2.9797 -2.9722 -2.7128 -2.7024 -2.4230 -2.4218 -1.3049 -1.2957 -1.2318 -1.2288 -1.2163 -1.2145 -1.1640 -1.1567 -0.9683 -0.9629 -0.7656 -0.7610 -0.5037 -0.4409 -0.1653 -0.1568 0.2866 0.2989 2.2149 2.2275 k = 0.1634 0.3592-0.1409 ( 53240 PWs) bands (ev): -20.0690 -20.0671 -19.9211 -19.9200 -19.6828 -19.6823 -19.5923 -19.5916 -13.7344 -13.6780 -13.6767 -13.6132 -12.7336 -12.6813 -12.6632 -12.6466 -11.5537 -11.4994 -11.4777 -11.4586 -8.7197 -8.6718 -8.5761 -8.5673 -7.7871 -7.7362 -6.8447 -6.7637 -6.4580 -6.4455 -6.1546 -6.1288 -6.0057 -5.9888 -5.9193 -5.8841 -5.4420 -5.2923 -5.0404 -4.9943 -4.8991 -4.7987 -4.6752 -4.6015 -4.5140 -4.4165 -4.2991 -4.2712 -4.2255 -4.2065 -4.1266 -4.0836 -4.0407 -3.9586 -3.6427 -3.6396 -3.6075 -3.5816 -3.5110 -3.4464 -3.2787 -3.2529 -3.1614 -3.1351 -2.9888 -2.9611 -2.7169 -2.7000 -2.4258 -2.4196 -1.3070 -1.2921 -1.2340 -1.2275 -1.2177 -1.2083 -1.1623 -1.1588 -0.9675 -0.9653 -0.7680 -0.7588 -0.4930 -0.4524 -0.1661 -0.1572 0.2840 0.3035 2.2172 2.2253 k = 0.1573-1.0774 0.1470 ( 53194 PWs) bands (ev): -20.0189 -20.0185 -19.9539 -19.9533 -19.6418 -19.6413 -19.6216 -19.6214 -13.7617 -13.7616 -13.6540 -13.6536 -12.7383 -12.7379 -12.6693 -12.6687 -11.4944 -11.4942 -11.4544 -11.4543 -8.6564 -8.6556 -8.5429 -8.5421 -7.6748 -7.6741 -6.7392 -6.7386 -6.3963 -6.3957 -6.1218 -6.1211 -6.0724 -6.0719 -5.9549 -5.9546 -5.5430 -5.5426 -5.1657 -5.1633 -5.0595 -5.0581 -4.8537 -4.8531 -4.5237 -4.5225 -4.3214 -4.3209 -4.2997 -4.2994 -4.1867 -4.1861 -3.9730 -3.9728 -3.6936 -3.6922 -3.5993 -3.5990 -3.4932 -3.4930 -3.1445 -3.1444 -3.0641 -3.0639 -2.8468 -2.8462 -2.4479 -2.4475 -2.3863 -2.3852 -1.2863 -1.2843 -1.2702 -1.2675 -1.1705 -1.1703 -1.1494 -1.1471 -0.9372 -0.9364 -0.5866 -0.5855 -0.4253 -0.4238 0.0334 0.0350 0.3445 0.3462 2.2278 2.2307 k = 0.1692-1.0773-0.4281 ( 53170 PWs) bands (ev): -20.0189 -20.0185 -19.9539 -19.9533 -19.6418 -19.6413 -19.6216 -19.6214 -13.7618 -13.7617 -13.6539 -13.6535 -12.7358 -12.7353 -12.6720 -12.6714 -11.4912 -11.4909 -11.4576 -11.4574 -8.6542 -8.6534 -8.5451 -8.5442 -7.6771 -7.6764 -6.7325 -6.7319 -6.3957 -6.3952 -6.1220 -6.1213 -6.0588 -6.0584 -5.9758 -5.9753 -5.5365 -5.5360 -5.1729 -5.1707 -5.0759 -5.0753 -4.8455 -4.8448 -4.5220 -4.5206 -4.3282 -4.3279 -4.2754 -4.2738 -4.1454 -4.1450 -4.0247 -4.0247 -3.6991 -3.6975 -3.5797 -3.5791 -3.5039 -3.5034 -3.1367 -3.1363 -3.0827 -3.0825 -2.8368 -2.8358 -2.4481 -2.4477 -2.3867 -2.3856 -1.3059 -1.3036 -1.2502 -1.2480 -1.1709 -1.1708 -1.1494 -1.1472 -0.9368 -0.9359 -0.5860 -0.5849 -0.4267 -0.4252 0.0349 0.0365 0.3420 0.3437 2.2288 2.2317 k = 0.1633-1.0773-0.1406 ( 53228 PWs) bands (ev): -20.0189 -20.0185 -19.9539 -19.9533 -19.6418 -19.6413 -19.6216 -19.6214 -13.7616 -13.7615 -13.6542 -13.6538 -12.7363 -12.7358 -12.6714 -12.6708 -11.4917 -11.4915 -11.4570 -11.4568 -8.6555 -8.6547 -8.5440 -8.5431 -7.6750 -7.6743 -6.7378 -6.7372 -6.3961 -6.3956 -6.1216 -6.1208 -6.0609 -6.0607 -5.9695 -5.9693 -5.5492 -5.5487 -5.1539 -5.1515 -5.0618 -5.0603 -4.8515 -4.8508 -4.5336 -4.5323 -4.3308 -4.3300 -4.2843 -4.2832 -4.1564 -4.1560 -4.0164 -4.0161 -3.6930 -3.6915 -3.5611 -3.5604 -3.5196 -3.5192 -3.1388 -3.1382 -3.0739 -3.0735 -2.8437 -2.8433 -2.4470 -2.4467 -2.3864 -2.3853 -1.2975 -1.2951 -1.2569 -1.2547 -1.1730 -1.1729 -1.1493 -1.1471 -0.9372 -0.9364 -0.5866 -0.5855 -0.4246 -0.4231 0.0324 0.0337 0.3451 0.3466 2.2285 2.2314 k =-0.4841 0.3590 0.1348 ( 53219 PWs) bands (ev): -20.0683 -20.0677 -19.9210 -19.9202 -19.6832 -19.6820 -19.5921 -19.5917 -13.7291 -13.7043 -13.6445 -13.6247 -12.7269 -12.7077 -12.6585 -12.6298 -11.5252 -11.5086 -11.4853 -11.4738 -8.7371 -8.6744 -8.5664 -8.5499 -7.7690 -7.7544 -6.8261 -6.7856 -6.4533 -6.4517 -6.1461 -6.1370 -6.0130 -5.9772 -5.9102 -5.9042 -5.4146 -5.3324 -5.0052 -4.9641 -4.9097 -4.8659 -4.6446 -4.6148 -4.4940 -4.4478 -4.2793 -4.2508 -4.2273 -4.2149 -4.1323 -4.0994 -4.0458 -3.9598 -3.6280 -3.6116 -3.5737 -3.5580 -3.5129 -3.5016 -3.2929 -3.2515 -3.1648 -3.1503 -2.9747 -2.9688 -2.7100 -2.7059 -2.4211 -2.4201 -1.2966 -1.2938 -1.2330 -1.2302 -1.2134 -1.2105 -1.1635 -1.1575 -0.9678 -0.9625 -0.7648 -0.7608 -0.5119 -0.4507 -0.1656 -0.1573 0.2879 0.3008 2.2150 2.2279 k =-0.4723 0.3592-0.4404 ( 53244 PWs) bands (ev): -20.0683 -20.0676 -19.9214 -19.9198 -19.6837 -19.6815 -19.5921 -19.5917 -13.7385 -13.6735 -13.6726 -13.6178 -12.7356 -12.6947 -12.6754 -12.6159 -11.5441 -11.5269 -11.4616 -11.4609 -8.7697 -8.6524 -8.5540 -8.5500 -7.7754 -7.7476 -6.8484 -6.7674 -6.4544 -6.4515 -6.1482 -6.1339 -6.0280 -5.9595 -5.9115 -5.9030 -5.4467 -5.2721 -5.0513 -4.9800 -4.8817 -4.8572 -4.6611 -4.6281 -4.4920 -4.4118 -4.2624 -4.2444 -4.2417 -4.2368 -4.1363 -4.0870 -4.0848 -3.9146 -3.6257 -3.6229 -3.5823 -3.5763 -3.5060 -3.4877 -3.3102 -3.2292 -3.1703 -3.1471 -2.9777 -2.9664 -2.7120 -2.7032 -2.4209 -2.4195 -1.2984 -1.2958 -1.2314 -1.2277 -1.2186 -1.2126 -1.1657 -1.1526 -0.9694 -0.9595 -0.7657 -0.7591 -0.5424 -0.4203 -0.1695 -0.1533 0.2821 0.3053 2.2099 2.2336 k =-0.4843-1.0774 0.1351 ( 53184 PWs) bands (ev): -20.0189 -20.0185 -19.9539 -19.9533 -19.6418 -19.6412 -19.6216 -19.6214 -13.7634 -13.7633 -13.6523 -13.6519 -12.7279 -12.7274 -12.6803 -12.6798 -11.4798 -11.4798 -11.4685 -11.4684 -8.6327 -8.6318 -8.5681 -8.5672 -7.6782 -7.6774 -6.7338 -6.7333 -6.3954 -6.3949 -6.1161 -6.1154 -6.0708 -6.0702 -5.9567 -5.9563 -5.5409 -5.5403 -5.1732 -5.1716 -5.0520 -5.0504 -4.8812 -4.8802 -4.4793 -4.4780 -4.3655 -4.3644 -4.2875 -4.2865 -4.1414 -4.1412 -4.0240 -4.0237 -3.6990 -3.6975 -3.5935 -3.5924 -3.5077 -3.5069 -3.1150 -3.1143 -3.0506 -3.0502 -2.8635 -2.8633 -2.4476 -2.4473 -2.3857 -2.3846 -1.2942 -1.2916 -1.2682 -1.2663 -1.1735 -1.1732 -1.1498 -1.1474 -0.9378 -0.9370 -0.5859 -0.5848 -0.4178 -0.4164 0.0342 0.0358 0.3450 0.3466 2.2278 2.2308 k =-0.4724-1.0773-0.4401 ( 53192 PWs) bands (ev): -20.0189 -20.0185 -19.9539 -19.9533 -19.6418 -19.6412 -19.6216 -19.6214 -13.7638 -13.7636 -13.6518 -13.6514 -12.7299 -12.7295 -12.6781 -12.6776 -11.4848 -11.4848 -11.4636 -11.4636 -8.6321 -8.6312 -8.5683 -8.5675 -7.6805 -7.6797 -6.7277 -6.7271 -6.3953 -6.3948 -6.1171 -6.1167 -6.0785 -6.0775 -5.9491 -5.9486 -5.5446 -5.5442 -5.1716 -5.1701 -5.0786 -5.0782 -4.8433 -4.8425 -4.5079 -4.5066 -4.3476 -4.3468 -4.2808 -4.2794 -4.1752 -4.1752 -3.9828 -3.9828 -3.6962 -3.6952 -3.6274 -3.6271 -3.4889 -3.4888 -3.1264 -3.1262 -3.0420 -3.0417 -2.8600 -2.8597 -2.4513 -2.4510 -2.3839 -2.3828 -1.2858 -1.2838 -1.2776 -1.2771 -1.1699 -1.1698 -1.1513 -1.1489 -0.9379 -0.9371 -0.5861 -0.5850 -0.4171 -0.4157 0.0345 0.0359 0.3431 0.3447 2.2275 2.2305 k =-0.1574 0.3591-0.1469 ( 53262 PWs) bands (ev): -20.0691 -20.0670 -19.9208 -19.9203 -19.6834 -19.6818 -19.5923 -19.5916 -13.7260 -13.7078 -13.6484 -13.6200 -12.7409 -12.6827 -12.6623 -12.6373 -11.5778 -11.4921 -11.4639 -11.4563 -8.7454 -8.6693 -8.5689 -8.5489 -7.7826 -7.7440 -6.8246 -6.7843 -6.4576 -6.4464 -6.1481 -6.1316 -6.0231 -5.9892 -5.9037 -5.8829 -5.4099 -5.3484 -5.0031 -4.9639 -4.9228 -4.8579 -4.6339 -4.5789 -4.5156 -4.4511 -4.2823 -4.2620 -4.2438 -4.2134 -4.1247 -4.1026 -4.0168 -3.9458 -3.6632 -3.6334 -3.5894 -3.5780 -3.5437 -3.4342 -3.2866 -3.2361 -3.1635 -3.1378 -2.9928 -2.9576 -2.7202 -2.6981 -2.4256 -2.4188 -1.3071 -1.2945 -1.2336 -1.2245 -1.2193 -1.2108 -1.1617 -1.1570 -0.9681 -0.9646 -0.7678 -0.7567 -0.5262 -0.4225 -0.1616 -0.1609 0.2895 0.2979 2.2193 2.2242 k =-0.1693 0.3590 0.4283 ( 53271 PWs) bands (ev): -20.0683 -20.0677 -19.9210 -19.9201 -19.6831 -19.6820 -19.5921 -19.5918 -13.7292 -13.7048 -13.6439 -13.6244 -12.7198 -12.7019 -12.6683 -12.6347 -11.5518 -11.5015 -11.4792 -11.4569 -8.7189 -8.6711 -8.5912 -8.5537 -7.7690 -7.7544 -6.8252 -6.7852 -6.4535 -6.4516 -6.1429 -6.1351 -6.0169 -5.9842 -5.9076 -5.8924 -5.4173 -5.3387 -4.9877 -4.9614 -4.9047 -4.8974 -4.6218 -4.5999 -4.4817 -4.4392 -4.2997 -4.2892 -4.2363 -4.2054 -4.1267 -4.0747 -4.0177 -3.9979 -3.6617 -3.6168 -3.6080 -3.5752 -3.4961 -3.4575 -3.2963 -3.2396 -3.1582 -3.1326 -2.9796 -2.9723 -2.7128 -2.7025 -2.4233 -2.4215 -1.3032 -1.2972 -1.2322 -1.2286 -1.2169 -1.2140 -1.1635 -1.1572 -0.9681 -0.9632 -0.7662 -0.7605 -0.5038 -0.4409 -0.1655 -0.1565 0.2871 0.2984 2.2154 2.2270 k =-0.1633 0.3591 0.1407 ( 53240 PWs) bands (ev): -20.0690 -20.0671 -19.9211 -19.9200 -19.6828 -19.6823 -19.5923 -19.5916 -13.7344 -13.6780 -13.6767 -13.6132 -12.7336 -12.6811 -12.6633 -12.6466 -11.5538 -11.4992 -11.4778 -11.4586 -8.7203 -8.6710 -8.5759 -8.5677 -7.7874 -7.7360 -6.8445 -6.7640 -6.4580 -6.4455 -6.1543 -6.1291 -6.0059 -5.9887 -5.9191 -5.8843 -5.4418 -5.2924 -5.0413 -4.9937 -4.8991 -4.7984 -4.6751 -4.6025 -4.5141 -4.4168 -4.2964 -4.2707 -4.2241 -4.2109 -4.1266 -4.0826 -4.0409 -3.9587 -3.6427 -3.6389 -3.6080 -3.5815 -3.5110 -3.4465 -3.2788 -3.2530 -3.1612 -3.1353 -2.9888 -2.9610 -2.7172 -2.6998 -2.4257 -2.4196 -1.3055 -1.2934 -1.2339 -1.2282 -1.2179 -1.2080 -1.1635 -1.1575 -0.9672 -0.9657 -0.7683 -0.7586 -0.4933 -0.4522 -0.1659 -0.1572 0.2838 0.3037 2.2176 2.2249 k = 0.4842 0.3592-0.1349 ( 53219 PWs) bands (ev): -20.0683 -20.0677 -19.9210 -19.9202 -19.6832 -19.6820 -19.5921 -19.5917 -13.7290 -13.7044 -13.6444 -13.6248 -12.7271 -12.7074 -12.6586 -12.6298 -11.5252 -11.5086 -11.4852 -11.4737 -8.7375 -8.6739 -8.5673 -8.5493 -7.7686 -7.7548 -6.8264 -6.7853 -6.4533 -6.4517 -6.1465 -6.1366 -6.0127 -5.9774 -5.9105 -5.9040 -5.4148 -5.3323 -5.0046 -4.9643 -4.9107 -4.8652 -4.6432 -4.6159 -4.4948 -4.4472 -4.2793 -4.2524 -4.2238 -4.2177 -4.1315 -4.0996 -4.0454 -3.9598 -3.6280 -3.6123 -3.5741 -3.5566 -3.5135 -3.5014 -3.2931 -3.2512 -3.1650 -3.1502 -2.9747 -2.9687 -2.7102 -2.7057 -2.4214 -2.4198 -1.2955 -1.2948 -1.2325 -1.2306 -1.2136 -1.2105 -1.1642 -1.1568 -0.9676 -0.9628 -0.7646 -0.7610 -0.5118 -0.4507 -0.1660 -0.1569 0.2887 0.3000 2.2156 2.2273 highest occupied, lowest unoccupied level (ev): 0.6018 2.2099 ! total energy = -693.89447244 Ry Harris-Foulkes estimate = -693.89447245 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -761.00423600 Ry hartree contribution = 451.47896740 Ry xc contribution = -174.39064880 Ry ewald contribution = -209.97855504 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 10 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00137499 -0.00005161 -0.00021728 atom 3 type 3 force = -0.00106018 0.00056952 0.00134960 atom 4 type 2 force = 0.00001673 -0.00010307 0.00131287 atom 5 type 4 force = -0.00015273 -0.00120858 0.00026829 atom 6 type 2 force = 0.00023323 0.00034867 -0.00033680 atom 7 type 4 force = 0.00008872 -0.00097264 0.00008174 atom 8 type 4 force = -0.00013507 -0.00055087 0.00070664 atom 9 type 4 force = 0.00018276 -0.00034360 -0.00065156 atom 10 type 2 force = 0.00009588 0.00056365 -0.00014910 atom 11 type 2 force = -0.00069373 0.00013427 0.00032142 atom 12 type 4 force = 0.00077339 -0.00052878 0.00024626 atom 13 type 4 force = 0.00001251 -0.00075886 0.00019131 atom 14 type 4 force = -0.00055928 -0.00025509 -0.00024816 atom 15 type 2 force = 0.00031010 0.00041294 -0.00018911 atom 16 type 3 force = -0.00137499 0.00005161 0.00021728 atom 17 type 3 force = 0.00106018 -0.00056952 -0.00134960 atom 18 type 2 force = -0.00001673 0.00010307 -0.00131287 atom 19 type 4 force = 0.00015273 0.00120858 -0.00026829 atom 20 type 2 force = -0.00023323 -0.00034867 0.00033680 atom 21 type 4 force = -0.00008872 0.00097264 -0.00008174 atom 22 type 4 force = 0.00013507 0.00055087 -0.00070664 atom 23 type 4 force = -0.00018276 0.00034360 0.00065156 atom 24 type 2 force = -0.00009588 -0.00056365 0.00014910 atom 25 type 2 force = 0.00069373 -0.00013427 -0.00032142 atom 26 type 4 force = -0.00077339 0.00052878 -0.00024626 atom 27 type 4 force = -0.00001251 0.00075886 -0.00019131 atom 28 type 4 force = 0.00055928 0.00025509 0.00024816 atom 29 type 2 force = -0.00031010 -0.00041294 0.00018911 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = -0.00154711 -0.00025653 0.00009987 atom 32 type 3 force = 0.00116230 0.00072080 -0.00112345 atom 33 type 2 force = -0.00084800 -0.00011120 -0.00083422 atom 34 type 4 force = 0.00020159 -0.00125139 -0.00025187 atom 35 type 2 force = -0.00038072 0.00029940 0.00056549 atom 36 type 4 force = -0.00002867 -0.00089103 -0.00015403 atom 37 type 4 force = 0.00009639 -0.00049413 -0.00075535 atom 38 type 4 force = -0.00023407 -0.00032398 0.00063644 atom 39 type 2 force = 0.00052001 0.00069364 0.00002069 atom 40 type 2 force = 0.00044321 0.00016118 -0.00034358 atom 41 type 4 force = -0.00073476 -0.00056870 -0.00020294 atom 42 type 4 force = 0.00003379 -0.00083084 -0.00020992 atom 43 type 4 force = 0.00059194 -0.00023713 0.00030738 atom 44 type 2 force = 0.00014480 0.00021969 -0.00021225 atom 45 type 3 force = 0.00154711 0.00025653 -0.00009987 atom 46 type 3 force = -0.00116230 -0.00072080 0.00112345 atom 47 type 2 force = 0.00084800 0.00011120 0.00083422 atom 48 type 4 force = -0.00020159 0.00125139 0.00025187 atom 49 type 2 force = 0.00038072 -0.00029940 -0.00056549 atom 50 type 4 force = 0.00002867 0.00089103 0.00015403 atom 51 type 4 force = -0.00009639 0.00049413 0.00075535 atom 52 type 4 force = 0.00023407 0.00032398 -0.00063644 atom 53 type 2 force = -0.00052001 -0.00069364 -0.00002069 atom 54 type 2 force = -0.00044321 -0.00016118 0.00034358 atom 55 type 4 force = 0.00073476 0.00056870 0.00020294 atom 56 type 4 force = -0.00003379 0.00083084 0.00020992 atom 57 type 4 force = -0.00059194 0.00023713 -0.00030738 atom 58 type 2 force = -0.00014480 -0.00021969 0.00021225 Total force = 0.007642 Total SCF correction = 0.000152 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.26 0.00000464 -0.00000057 -0.00000238 0.68 -0.08 -0.35 -0.00000057 0.00000149 0.00000034 -0.08 0.22 0.05 -0.00000238 0.00000034 -0.00000076 -0.35 0.05 -0.11 number of scf cycles = 22 number of bfgs steps = 21 enthalpy old = -693.8943745360 Ry enthalpy new = -693.8944724431 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0107292379 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 4136.16097 a.u.^3 ( 612.91581 Ang^3 ) density = 1.41835 g/cm^3 CELL_PARAMETERS (angstrom) 10.719148164 -0.001179886 0.215092502 -0.000517179 4.785125119 0.001103783 -0.229461463 0.002711517 11.944828112 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.755890042 0.963372428 12.076648982 O 0.507598598 0.921360801 10.349333438 C 9.350560523 2.387023116 10.229980169 H 8.984711012 3.204711724 9.611355441 C 0.721444316 2.555263077 8.635177680 H 1.415626199 1.850283033 8.164657828 H 1.317010852 3.366769765 9.080425530 H 0.069372295 3.007681708 7.879603529 C 8.497899639 1.926153154 11.250073439 C 7.172542985 2.622161402 11.453898013 H 7.533149010 3.397591101 0.276276844 H 6.419309754 1.913097573 11.816196391 H 6.826486150 3.112887572 10.537060405 C -0.080021597 1.892278514 9.728258304 O 1.733279481 3.823284322 0.084375414 O 9.981570925 3.865295949 1.811690970 C 1.138608999 2.399633634 1.931044238 H 1.504458510 1.581945025 2.549668956 C 9.767725207 2.231393673 3.525846717 H 9.073543323 2.936373717 3.996366579 H 9.172158670 1.419886985 3.080598867 H 10.419797238 1.778975042 4.281420879 C 1.991269883 2.860503596 0.910950957 C 3.316626537 2.164495348 0.707126384 H 2.956020513 1.389065649 11.884747564 H 4.069859769 2.873559177 0.344828017 H 3.662683372 1.673769178 1.623963992 C 10.569191120 2.894378236 2.432766104 Cu 5.244584766 2.393328375 6.080512199 O 6.981048907 3.348927069 6.171027460 O 4.503927852 3.318151427 7.670027959 C 6.382974186 -0.004456552 8.008737725 H 6.748391035 0.814206844 8.626304689 C 4.293021647 0.162460080 9.387960476 H 3.599479769 4.241466662 9.859304743 H 3.696206330 0.974498860 8.945243287 H 4.946258376 0.613338405 10.143380528 C 7.237383590 4.316320380 6.992544210 C 8.562152912 0.227740812 6.784994561 H 8.428546376 1.005315044 6.017691958 H 9.315013146 4.304272466 6.422950783 H 8.909373988 0.719681224 7.700785100 C 5.093247401 4.286173020 8.293912872 O 3.508120626 1.437729681 5.989996937 O 5.985241671 1.468505322 4.490996448 C 4.106195336 4.791113302 4.152286672 H 3.740778487 3.972449905 3.534719708 C 6.196147886 4.624196670 2.773063931 H 6.889689753 0.545190087 2.301719654 H 6.792963192 3.812157890 3.215781109 H 5.542911147 4.173318345 2.017643879 C 3.251785932 0.470336370 5.168480198 C 1.927016610 4.558915938 5.376029836 H 2.060623146 3.781341706 6.143332439 H 1.174156377 0.482384284 5.738073624 H 1.579795534 4.066975526 4.460239307 C 5.395922132 0.500483730 3.867111535 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 177.96439, renormalised to 178.00000 total cpu time spent up to now is 8266.8 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 total cpu time spent up to now is 8305.4 secs total energy = -693.89442694 Ry Harris-Foulkes estimate = -694.03022757 Ry estimated scf accuracy < 0.00025853 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.45E-07, avg # of iterations = 4.0 total cpu time spent up to now is 8342.9 secs total energy = -693.89449037 Ry Harris-Foulkes estimate = -693.89472423 Ry estimated scf accuracy < 0.00058321 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.45E-07, avg # of iterations = 4.0 total cpu time spent up to now is 8370.1 secs total energy = -693.89457374 Ry Harris-Foulkes estimate = -693.89458685 Ry estimated scf accuracy < 0.00002336 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 3.3 total cpu time spent up to now is 8398.8 secs total energy = -693.89457988 Ry Harris-Foulkes estimate = -693.89458368 Ry estimated scf accuracy < 0.00001037 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.83E-09, avg # of iterations = 3.0 total cpu time spent up to now is 8421.5 secs total energy = -693.89458162 Ry Harris-Foulkes estimate = -693.89458238 Ry estimated scf accuracy < 0.00000173 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.70E-10, avg # of iterations = 4.0 total cpu time spent up to now is 8450.3 secs total energy = -693.89458196 Ry Harris-Foulkes estimate = -693.89458203 Ry estimated scf accuracy < 0.00000017 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.57E-11, avg # of iterations = 4.0 total cpu time spent up to now is 8480.3 secs total energy = -693.89458199 Ry Harris-Foulkes estimate = -693.89458200 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.09E-11, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 8.5609 magn: 0.6239 constr: 0.0000 atom: 2 charge: 3.4666 magn: 0.0639 constr: 0.0000 atom: 3 charge: 3.4635 magn: 0.0641 constr: 0.0000 atom: 4 charge: 0.6299 magn: 0.0013 constr: 0.0000 atom: 5 charge: 0.3900 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6381 magn: 0.0019 constr: 0.0000 atom: 7 charge: 0.4322 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.4003 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4097 magn: 0.0003 constr: 0.0000 atom: 10 charge: 0.6109 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6362 magn: 0.0019 constr: 0.0000 atom: 12 charge: 0.4048 magn: -0.0001 constr: 0.0000 atom: 13 charge: 0.4300 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.4044 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6070 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.4666 magn: 0.0639 constr: 0.0000 atom: 17 charge: 3.4635 magn: 0.0641 constr: 0.0000 atom: 18 charge: 0.6299 magn: 0.0013 constr: 0.0000 atom: 19 charge: 0.3900 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6381 magn: 0.0019 constr: 0.0000 atom: 21 charge: 0.4322 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.4003 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4097 magn: 0.0003 constr: 0.0000 atom: 24 charge: 0.6109 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6362 magn: 0.0019 constr: 0.0000 atom: 26 charge: 0.4048 magn: -0.0001 constr: 0.0000 atom: 27 charge: 0.4300 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.4044 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6070 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5606 magn: 0.6240 constr: 0.0000 atom: 31 charge: 3.4668 magn: 0.0638 constr: 0.0000 atom: 32 charge: 3.4654 magn: 0.0642 constr: 0.0000 atom: 33 charge: 0.6298 magn: 0.0013 constr: 0.0000 atom: 34 charge: 0.3908 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6394 magn: 0.0019 constr: 0.0000 atom: 36 charge: 0.4323 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.4008 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4085 magn: 0.0003 constr: 0.0000 atom: 39 charge: 0.6096 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6360 magn: 0.0019 constr: 0.0000 atom: 41 charge: 0.4047 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4295 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.4036 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6090 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.4668 magn: 0.0638 constr: 0.0000 atom: 46 charge: 3.4654 magn: 0.0642 constr: 0.0000 atom: 47 charge: 0.6298 magn: 0.0013 constr: 0.0000 atom: 48 charge: 0.3908 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6394 magn: 0.0019 constr: 0.0000 atom: 50 charge: 0.4323 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.4008 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4085 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.6096 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6360 magn: 0.0019 constr: 0.0000 atom: 55 charge: 0.4047 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4295 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.4036 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6090 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 8511.1 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1575 0.3592 0.1469 ( 53262 PWs) bands (ev): -20.1841 -20.1817 -20.0329 -20.0315 -19.8034 -19.8018 -19.7168 -19.7160 -13.7509 -13.7320 -13.6723 -13.6437 -12.7670 -12.7086 -12.6906 -12.6647 -11.5934 -11.5081 -11.4799 -11.4731 -8.7691 -8.6961 -8.6048 -8.5840 -7.8928 -7.8560 -6.8957 -6.8567 -6.5582 -6.5461 -6.5312 -6.5239 -6.0682 -6.0362 -5.9427 -5.9187 -5.4245 -5.3631 -5.0163 -4.9811 -4.9304 -4.8765 -4.6510 -4.5943 -4.5647 -4.4825 -4.3629 -4.3382 -4.2944 -4.2656 -4.1519 -4.1247 -4.0367 -3.9615 -3.8070 -3.7049 -3.6800 -3.6330 -3.6104 -3.4750 -3.3443 -3.3053 -3.2014 -3.1775 -3.1149 -3.0981 -2.7683 -2.7546 -2.6931 -2.6909 -2.5696 -2.5328 -1.6776 -1.6734 -1.6022 -1.5976 -1.4629 -1.4596 -1.4109 -1.4011 -1.0629 -1.0445 -0.7397 -0.6321 -0.2754 -0.2746 0.1701 0.1794 0.5833 0.5941 k = 0.1690 0.3594-0.4286 ( 53271 PWs) bands (ev): -20.1836 -20.1822 -20.0329 -20.0315 -19.8032 -19.8020 -19.7167 -19.7161 -13.7539 -13.7293 -13.6679 -13.6480 -12.7451 -12.7296 -12.6955 -12.6622 -11.5677 -11.5178 -11.4954 -11.4730 -8.7419 -8.6950 -8.6296 -8.5899 -7.8792 -7.8664 -6.8965 -6.8573 -6.5555 -6.5512 -6.5296 -6.5229 -6.0652 -6.0303 -5.9451 -5.9276 -5.4319 -5.3536 -4.9956 -4.9803 -4.9189 -4.9118 -4.6419 -4.6106 -4.5232 -4.4708 -4.3824 -4.3711 -4.2928 -4.2653 -4.1453 -4.0928 -4.0307 -4.0125 -3.8043 -3.7373 -3.6655 -3.6463 -3.5331 -3.5131 -3.3474 -3.2885 -3.2026 -3.1859 -3.1095 -3.1037 -2.7667 -2.7545 -2.6978 -2.6929 -2.5591 -2.5356 -1.6779 -1.6750 -1.6019 -1.5987 -1.4676 -1.4594 -1.4096 -1.4004 -1.0576 -1.0512 -0.7156 -0.6514 -0.2782 -0.2690 0.1669 0.1802 0.5805 0.5946 k = 0.1632 0.3593-0.1409 ( 53240 PWs) bands (ev): -20.1840 -20.1818 -20.0330 -20.0314 -19.8030 -19.8023 -19.7168 -19.7160 -13.7592 -13.7019 -13.7012 -13.6369 -12.7599 -12.7081 -12.6886 -12.6757 -11.5697 -11.5155 -11.4936 -11.4752 -8.7438 -8.6952 -8.6126 -8.6049 -7.8973 -7.8483 -6.9150 -6.8368 -6.5577 -6.5456 -6.5350 -6.5212 -6.0570 -6.0383 -5.9551 -5.9176 -5.4562 -5.3072 -5.0498 -5.0189 -4.9061 -4.8149 -4.6868 -4.6208 -4.5630 -4.4448 -4.3680 -4.3632 -4.2751 -4.2684 -4.1456 -4.1053 -4.0586 -3.9697 -3.8034 -3.7319 -3.6732 -3.6373 -3.5824 -3.4757 -3.3387 -3.3131 -3.2003 -3.1778 -3.1181 -3.0948 -2.7690 -2.7563 -2.6947 -2.6910 -2.5631 -2.5366 -1.6789 -1.6722 -1.6037 -1.5961 -1.4602 -1.4594 -1.4120 -1.4030 -1.0623 -1.0480 -0.7055 -0.6619 -0.2803 -0.2707 0.1658 0.1857 0.5820 0.5929 k = 0.1573-1.0777 0.1472 ( 53194 PWs) bands (ev): -20.1351 -20.1339 -20.0657 -20.0642 -19.7622 -19.7618 -19.7463 -19.7455 -13.7860 -13.7858 -13.6770 -13.6765 -12.7622 -12.7620 -12.6982 -12.6979 -11.5101 -11.5100 -11.4708 -11.4706 -8.6791 -8.6784 -8.5800 -8.5793 -7.7898 -7.7886 -6.8140 -6.8130 -6.5350 -6.5332 -6.4798 -6.4795 -6.1158 -6.1153 -5.9912 -5.9908 -5.5555 -5.5546 -5.1753 -5.1747 -5.0800 -5.0797 -4.8754 -4.8753 -4.5645 -4.5636 -4.4138 -4.4134 -4.3483 -4.3470 -4.2004 -4.1998 -3.9853 -3.9851 -3.7413 -3.7402 -3.7208 -3.7204 -3.5594 -3.5591 -3.1773 -3.1771 -3.1244 -3.1239 -2.9590 -2.9586 -2.6663 -2.6650 -2.5944 -2.5928 -2.4613 -2.4601 -1.7152 -1.7150 -1.5811 -1.5799 -1.4355 -1.4351 -1.3543 -1.3541 -0.9732 -0.9721 -0.6344 -0.6330 0.0046 0.0062 0.1970 0.1983 0.6050 0.6068 k = 0.1688-1.0776-0.4282 ( 53170 PWs) bands (ev): -20.1351 -20.1339 -20.0657 -20.0642 -19.7622 -19.7618 -19.7463 -19.7455 -13.7861 -13.7859 -13.6769 -13.6764 -12.7596 -12.7593 -12.7010 -12.7006 -11.5069 -11.5069 -11.4738 -11.4736 -8.6768 -8.6760 -8.5823 -8.5816 -7.7919 -7.7907 -6.8076 -6.8066 -6.5353 -6.5335 -6.4794 -6.4790 -6.1043 -6.1036 -6.0094 -6.0088 -5.5470 -5.5460 -5.1822 -5.1815 -5.1029 -5.1027 -4.8670 -4.8665 -4.5524 -4.5512 -4.4253 -4.4239 -4.3268 -4.3262 -4.1591 -4.1585 -4.0350 -4.0347 -3.7518 -3.7504 -3.7248 -3.7237 -3.5406 -3.5399 -3.1747 -3.1744 -3.1389 -3.1388 -2.9556 -2.9554 -2.6674 -2.6661 -2.5660 -2.5639 -2.4839 -2.4830 -1.7159 -1.7157 -1.5811 -1.5798 -1.4358 -1.4352 -1.3529 -1.3528 -0.9727 -0.9716 -0.6358 -0.6343 0.0064 0.0080 0.1919 0.1934 0.6079 0.6096 k = 0.1631-1.0777-0.1405 ( 53228 PWs) bands (ev): -20.1351 -20.1339 -20.0657 -20.0642 -19.7622 -19.7618 -19.7463 -19.7455 -13.7859 -13.7857 -13.6771 -13.6767 -12.7601 -12.7599 -12.7004 -12.7001 -11.5075 -11.5074 -11.4733 -11.4731 -8.6780 -8.6773 -8.5812 -8.5805 -7.7899 -7.7887 -6.8127 -6.8117 -6.5350 -6.5333 -6.4796 -6.4793 -6.1065 -6.1060 -6.0034 -6.0030 -5.5613 -5.5603 -5.1636 -5.1632 -5.0804 -5.0801 -4.8750 -4.8744 -4.5802 -4.5795 -4.4060 -4.4044 -4.3454 -4.3447 -4.1704 -4.1698 -4.0279 -4.0277 -3.7367 -3.7351 -3.7070 -3.7059 -3.5649 -3.5638 -3.1656 -3.1648 -3.1434 -3.1423 -2.9584 -2.9581 -2.6660 -2.6648 -2.5730 -2.5713 -2.4785 -2.4773 -1.7136 -1.7135 -1.5809 -1.5797 -1.4364 -1.4360 -1.3545 -1.3542 -0.9729 -0.9718 -0.6343 -0.6328 0.0025 0.0039 0.1986 0.1997 0.6057 0.6074 k =-0.4838 0.3592 0.1345 ( 53219 PWs) bands (ev): -20.1836 -20.1822 -20.0329 -20.0315 -19.8033 -19.8021 -19.7167 -19.7161 -13.7537 -13.7288 -13.6684 -13.6484 -12.7524 -12.7346 -12.6861 -12.6575 -11.5416 -11.5241 -11.5018 -11.4897 -8.7611 -8.6979 -8.6045 -8.5862 -7.8797 -7.8657 -6.8972 -6.8583 -6.5525 -6.5511 -6.5325 -6.5258 -6.0596 -6.0245 -5.9465 -5.9402 -5.4292 -5.3481 -5.0152 -4.9779 -4.9294 -4.8832 -4.6712 -4.6281 -4.5357 -4.4849 -4.3573 -4.3299 -4.2789 -4.2701 -4.1527 -4.1189 -4.0624 -3.9741 -3.7416 -3.7171 -3.6620 -3.6513 -3.5670 -3.5417 -3.3465 -3.3034 -3.2043 -3.1888 -3.1061 -3.0973 -2.7662 -2.7625 -2.6927 -2.6910 -2.5528 -2.5287 -1.6765 -1.6741 -1.6023 -1.5992 -1.4609 -1.4584 -1.4071 -1.4052 -1.0568 -1.0517 -0.7247 -0.6609 -0.2801 -0.2706 0.1673 0.1820 0.5852 0.5973 k =-0.4722 0.3593-0.4409 ( 53244 PWs) bands (ev): -20.1836 -20.1821 -20.0331 -20.0313 -19.8037 -19.8016 -19.7167 -19.7161 -13.7630 -13.6986 -13.6962 -13.6414 -12.7605 -12.7233 -12.7021 -12.6436 -11.5604 -11.5422 -11.4784 -11.4769 -8.7937 -8.6768 -8.5911 -8.5861 -7.8859 -7.8593 -6.9186 -6.8409 -6.5529 -6.5510 -6.5354 -6.5222 -6.0767 -6.0074 -5.9482 -5.9367 -5.4607 -5.2882 -5.0608 -5.0005 -4.8907 -4.8785 -4.6827 -4.6517 -4.5298 -4.4379 -4.3429 -4.3419 -4.2925 -4.2839 -4.1589 -4.1030 -4.0998 -3.9314 -3.7410 -3.7173 -3.6617 -3.6551 -3.5871 -3.5298 -3.3638 -3.2791 -3.2141 -3.1904 -3.1047 -3.0948 -2.7604 -2.7597 -2.6983 -2.6932 -2.5631 -2.5164 -1.6784 -1.6737 -1.6039 -1.5980 -1.4663 -1.4630 -1.4040 -1.4007 -1.0577 -1.0471 -0.7584 -0.6303 -0.2828 -0.2654 0.1617 0.1855 0.5803 0.6021 k =-0.4839-1.0778 0.1349 ( 53184 PWs) bands (ev): -20.1351 -20.1339 -20.0657 -20.0642 -19.7622 -19.7617 -19.7463 -19.7456 -13.7876 -13.7874 -13.6753 -13.6748 -12.7519 -12.7516 -12.7091 -12.7088 -11.4958 -11.4957 -11.4847 -11.4845 -8.6555 -8.6546 -8.6050 -8.6043 -7.7931 -7.7919 -6.8082 -6.8072 -6.5326 -6.5309 -6.4791 -6.4788 -6.1167 -6.1158 -5.9905 -5.9900 -5.5517 -5.5508 -5.1823 -5.1816 -5.0697 -5.0691 -4.9031 -4.9026 -4.5115 -4.5104 -4.4555 -4.4539 -4.3481 -4.3470 -4.1602 -4.1598 -4.0357 -4.0352 -3.7529 -3.7512 -3.7229 -3.7217 -3.5443 -3.5432 -3.1517 -3.1506 -3.1179 -3.1169 -2.9763 -2.9758 -2.6668 -2.6655 -2.5790 -2.5770 -2.4850 -2.4842 -1.7134 -1.7133 -1.5801 -1.5789 -1.4377 -1.4373 -1.3555 -1.3551 -0.9723 -0.9712 -0.6260 -0.6246 0.0052 0.0069 0.1987 0.1998 0.6004 0.6022 k =-0.4724-1.0777-0.4406 ( 53192 PWs) bands (ev): -20.1351 -20.1339 -20.0657 -20.0642 -19.7622 -19.7618 -19.7463 -19.7456 -13.7880 -13.7878 -13.6748 -13.6744 -12.7542 -12.7539 -12.7067 -12.7065 -11.5006 -11.5005 -11.4800 -11.4799 -8.6552 -8.6543 -8.6049 -8.6043 -7.7953 -7.7941 -6.8025 -6.8016 -6.5330 -6.5312 -6.4788 -6.4785 -6.1226 -6.1220 -5.9848 -5.9842 -5.5554 -5.5546 -5.1801 -5.1795 -5.0967 -5.0965 -4.8681 -4.8679 -4.5416 -4.5403 -4.4422 -4.4404 -4.3323 -4.3322 -4.1902 -4.1898 -3.9948 -3.9943 -3.7826 -3.7814 -3.7225 -3.7216 -3.5325 -3.5322 -3.1680 -3.1678 -3.1026 -3.1016 -2.9688 -2.9683 -2.6672 -2.6660 -2.5975 -2.5955 -2.4713 -2.4706 -1.7146 -1.7145 -1.5810 -1.5797 -1.4400 -1.4396 -1.3517 -1.3516 -0.9729 -0.9718 -0.6259 -0.6245 0.0048 0.0062 0.1968 0.1979 0.6014 0.6031 k =-0.1574 0.3593-0.1470 ( 53262 PWs) bands (ev): -20.1841 -20.1817 -20.0328 -20.0315 -19.8034 -19.8018 -19.7168 -19.7160 -13.7508 -13.7322 -13.6723 -13.6437 -12.7671 -12.7082 -12.6908 -12.6648 -11.5934 -11.5081 -11.4799 -11.4732 -8.7693 -8.6957 -8.6046 -8.5843 -7.8931 -7.8557 -6.8957 -6.8567 -6.5579 -6.5465 -6.5307 -6.5242 -6.0683 -6.0360 -5.9426 -5.9190 -5.4244 -5.3630 -5.0197 -4.9784 -4.9298 -4.8767 -4.6508 -4.5946 -4.5646 -4.4827 -4.3628 -4.3383 -4.2956 -4.2640 -4.1520 -4.1240 -4.0371 -3.9614 -3.8068 -3.7052 -3.6800 -3.6324 -3.6112 -3.4747 -3.3447 -3.3050 -3.2014 -3.1773 -3.1149 -3.0981 -2.7682 -2.7547 -2.6944 -2.6895 -2.5691 -2.5336 -1.6776 -1.6734 -1.6024 -1.5974 -1.4634 -1.4591 -1.4105 -1.4015 -1.0628 -1.0446 -0.7397 -0.6321 -0.2753 -0.2746 0.1702 0.1794 0.5848 0.5926 k =-0.1689 0.3591 0.4284 ( 53271 PWs) bands (ev): -20.1836 -20.1822 -20.0329 -20.0315 -19.8032 -19.8020 -19.7167 -19.7161 -13.7538 -13.7294 -13.6678 -13.6481 -12.7451 -12.7295 -12.6955 -12.6622 -11.5676 -11.5179 -11.4953 -11.4731 -8.7419 -8.6952 -8.6291 -8.5903 -7.8799 -7.8657 -6.8960 -6.8578 -6.5541 -6.5526 -6.5297 -6.5228 -6.0654 -6.0300 -5.9449 -5.9279 -5.4317 -5.3539 -4.9960 -4.9797 -4.9182 -4.9130 -4.6422 -4.6106 -4.5235 -4.4701 -4.3819 -4.3699 -4.2943 -4.2653 -4.1457 -4.0919 -4.0308 -4.0127 -3.8041 -3.7376 -3.6659 -3.6456 -3.5340 -3.5123 -3.3476 -3.2886 -3.2024 -3.1856 -3.1097 -3.1037 -2.7664 -2.7549 -2.6966 -2.6941 -2.5584 -2.5365 -1.6779 -1.6751 -1.6019 -1.5988 -1.4681 -1.4589 -1.4089 -1.4011 -1.0572 -1.0516 -0.7158 -0.6514 -0.2782 -0.2689 0.1676 0.1794 0.5813 0.5939 k =-0.1632 0.3592 0.1407 ( 53240 PWs) bands (ev): -20.1840 -20.1818 -20.0330 -20.0314 -19.8030 -19.8023 -19.7168 -19.7160 -13.7592 -13.7019 -13.7011 -13.6369 -12.7599 -12.7081 -12.6888 -12.6756 -11.5697 -11.5154 -11.4937 -11.4751 -8.7444 -8.6943 -8.6128 -8.6049 -7.8976 -7.8481 -6.9146 -6.8371 -6.5575 -6.5457 -6.5351 -6.5212 -6.0573 -6.0380 -5.9548 -5.9178 -5.4560 -5.3074 -5.0519 -5.0170 -4.9055 -4.8155 -4.6868 -4.6215 -4.5631 -4.4452 -4.3676 -4.3614 -4.2743 -4.2706 -4.1453 -4.1048 -4.0584 -3.9699 -3.8031 -3.7325 -3.6727 -3.6386 -3.5810 -3.4762 -3.3389 -3.3129 -3.2006 -3.1774 -3.1182 -3.0949 -2.7694 -2.7561 -2.6952 -2.6903 -2.5618 -2.5381 -1.6789 -1.6723 -1.6038 -1.5960 -1.4599 -1.4597 -1.4121 -1.4029 -1.0621 -1.0482 -0.7058 -0.6617 -0.2802 -0.2706 0.1656 0.1859 0.5827 0.5923 k = 0.4838 0.3593-0.1347 ( 53219 PWs) bands (ev): -20.1836 -20.1822 -20.0329 -20.0315 -19.8033 -19.8021 -19.7167 -19.7161 -13.7536 -13.7290 -13.6684 -13.6485 -12.7526 -12.7344 -12.6861 -12.6576 -11.5417 -11.5242 -11.5017 -11.4897 -8.7615 -8.6972 -8.6052 -8.5858 -7.8793 -7.8661 -6.8974 -6.8580 -6.5527 -6.5509 -6.5325 -6.5258 -6.0593 -6.0246 -5.9469 -5.9399 -5.4296 -5.3480 -5.0129 -4.9800 -4.9318 -4.8808 -4.6701 -4.6291 -4.5363 -4.4845 -4.3571 -4.3306 -4.2773 -4.2712 -4.1519 -4.1198 -4.0618 -3.9744 -3.7417 -3.7171 -3.6615 -3.6523 -3.5663 -3.5418 -3.3471 -3.3028 -3.2042 -3.1892 -3.1054 -3.0977 -2.7665 -2.7622 -2.6941 -2.6895 -2.5527 -2.5288 -1.6765 -1.6741 -1.6023 -1.5992 -1.4605 -1.4588 -1.4076 -1.4047 -1.0570 -1.0515 -0.7246 -0.6610 -0.2802 -0.2706 0.1684 0.1809 0.5856 0.5970 ------ SPIN DOWN ---------- k = 0.1575 0.3592 0.1469 ( 53262 PWs) bands (ev): -20.0696 -20.0671 -19.9198 -19.9185 -19.6839 -19.6823 -19.5916 -19.5908 -13.7221 -13.7035 -13.6439 -13.6153 -12.7364 -12.6790 -12.6575 -12.6328 -11.5778 -11.4920 -11.4638 -11.4564 -8.7473 -8.6719 -8.5706 -8.5501 -7.7855 -7.7475 -6.8209 -6.7804 -6.4591 -6.4481 -6.1458 -6.1300 -6.0241 -5.9907 -5.9044 -5.8833 -5.4082 -5.3466 -4.9963 -4.9610 -4.9183 -4.8558 -4.6296 -4.5746 -4.5159 -4.4501 -4.2811 -4.2596 -4.2407 -4.2143 -4.1244 -4.1023 -4.0157 -3.9455 -3.6630 -3.6298 -3.5857 -3.5772 -3.5445 -3.4344 -3.2832 -3.2329 -3.1618 -3.1352 -2.9930 -2.9576 -2.7180 -2.6957 -2.4234 -2.4168 -1.3112 -1.2963 -1.2317 -1.2224 -1.2173 -1.2079 -1.1576 -1.1557 -0.9637 -0.9599 -0.7667 -0.7559 -0.5285 -0.4255 -0.1590 -0.1585 0.2936 0.3017 2.2305 2.2387 k = 0.1690 0.3594-0.4286 ( 53271 PWs) bands (ev): -20.0691 -20.0676 -19.9199 -19.9184 -19.6837 -19.6825 -19.5915 -19.5909 -13.7253 -13.7005 -13.6395 -13.6197 -12.7154 -12.6977 -12.6639 -12.6301 -11.5518 -11.5015 -11.4793 -11.4567 -8.7213 -8.6733 -8.5929 -8.5547 -7.7716 -7.7582 -6.8218 -6.7810 -6.4553 -6.4530 -6.1414 -6.1325 -6.0177 -5.9860 -5.9082 -5.8930 -5.4157 -5.3367 -4.9816 -4.9590 -4.9014 -4.8931 -4.6175 -4.5952 -4.4821 -4.4388 -4.2990 -4.2881 -4.2319 -4.2054 -4.1257 -4.0742 -4.0175 -3.9977 -3.6618 -3.6121 -3.6041 -3.5757 -3.4961 -3.4582 -3.2930 -3.2363 -3.1561 -3.1303 -2.9797 -2.9723 -2.7108 -2.7000 -2.4210 -2.4195 -1.3077 -1.2986 -1.2296 -1.2269 -1.2142 -1.2123 -1.1611 -1.1541 -0.9637 -0.9585 -0.7646 -0.7601 -0.5061 -0.4439 -0.1626 -0.1544 0.2908 0.3028 2.2279 2.2402 k = 0.1632 0.3593-0.1409 ( 53240 PWs) bands (ev): -20.0695 -20.0672 -19.9200 -19.9183 -19.6835 -19.6827 -19.5916 -19.5908 -13.7304 -13.6734 -13.6726 -13.6085 -12.7293 -12.6768 -12.6589 -12.6421 -11.5538 -11.4992 -11.4775 -11.4587 -8.7218 -8.6745 -8.5773 -8.5686 -7.7904 -7.7394 -6.8411 -6.7596 -6.4595 -6.4473 -6.1524 -6.1271 -6.0064 -5.9904 -5.9201 -5.8846 -5.4403 -5.2905 -5.0343 -4.9922 -4.8937 -4.7963 -4.6701 -4.5986 -4.5146 -4.4148 -4.2965 -4.2696 -4.2239 -4.2062 -4.1258 -4.0832 -4.0401 -3.9582 -3.6438 -3.6355 -3.6044 -3.5792 -3.5120 -3.4464 -3.2753 -3.2502 -3.1589 -3.1329 -2.9890 -2.9610 -2.7149 -2.6976 -2.4236 -2.4176 -1.3099 -1.2950 -1.2320 -1.2254 -1.2159 -1.2058 -1.1599 -1.1557 -0.9629 -0.9609 -0.7670 -0.7579 -0.4957 -0.4552 -0.1632 -0.1549 0.2884 0.3072 2.2301 2.2381 k = 0.1573-1.0777 0.1472 ( 53194 PWs) bands (ev): -20.0193 -20.0180 -19.9533 -19.9518 -19.6419 -19.6415 -19.6214 -19.6207 -13.7580 -13.7578 -13.6491 -13.6487 -12.7340 -12.7338 -12.6645 -12.6642 -11.4943 -11.4942 -11.4544 -11.4542 -8.6589 -8.6582 -8.5443 -8.5435 -7.6785 -7.6774 -6.7358 -6.7349 -6.3973 -6.3970 -6.1204 -6.1194 -6.0730 -6.0724 -5.9556 -5.9553 -5.5409 -5.5400 -5.1584 -5.1577 -5.0567 -5.0563 -4.8504 -4.8502 -4.5225 -4.5216 -4.3204 -4.3196 -4.2991 -4.2969 -4.1865 -4.1859 -3.9726 -3.9725 -3.6883 -3.6866 -3.6012 -3.6006 -3.4940 -3.4938 -3.1428 -3.1425 -3.0626 -3.0621 -2.8469 -2.8463 -2.4462 -2.4452 -2.3843 -2.3828 -1.2867 -1.2845 -1.2710 -1.2685 -1.1686 -1.1683 -1.1475 -1.1455 -0.9325 -0.9320 -0.5827 -0.5820 -0.4280 -0.4266 0.0361 0.0378 0.3500 0.3516 2.2408 2.2433 k = 0.1688-1.0776-0.4282 ( 53170 PWs) bands (ev): -20.0193 -20.0180 -19.9533 -19.9518 -19.6419 -19.6415 -19.6214 -19.6207 -13.7582 -13.7580 -13.6490 -13.6486 -12.7315 -12.7312 -12.6672 -12.6668 -11.4911 -11.4910 -11.4575 -11.4572 -8.6568 -8.6560 -8.5465 -8.5456 -7.6808 -7.6797 -6.7291 -6.7281 -6.3968 -6.3964 -6.1205 -6.1194 -6.0598 -6.0592 -5.9764 -5.9757 -5.5345 -5.5334 -5.1655 -5.1648 -5.0734 -5.0734 -4.8424 -4.8419 -4.5210 -4.5197 -4.3273 -4.3250 -4.2743 -4.2732 -4.1451 -4.1445 -4.0247 -4.0244 -3.6936 -3.6922 -3.5812 -3.5806 -3.5049 -3.5042 -3.1351 -3.1345 -3.0814 -3.0806 -2.8365 -2.8359 -2.4463 -2.4454 -2.3847 -2.3832 -1.3066 -1.3042 -1.2507 -1.2484 -1.1689 -1.1686 -1.1477 -1.1457 -0.9321 -0.9315 -0.5821 -0.5813 -0.4295 -0.4279 0.0376 0.0393 0.3475 0.3491 2.2418 2.2442 k = 0.1631-1.0777-0.1405 ( 53228 PWs) bands (ev): -20.0193 -20.0180 -19.9533 -19.9518 -19.6419 -19.6415 -19.6214 -19.6207 -13.7579 -13.7577 -13.6493 -13.6489 -12.7321 -12.7318 -12.6666 -12.6662 -11.4916 -11.4915 -11.4569 -11.4567 -8.6580 -8.6573 -8.5454 -8.5445 -7.6787 -7.6776 -6.7345 -6.7335 -6.3971 -6.3968 -6.1201 -6.1190 -6.0618 -6.0614 -5.9700 -5.9697 -5.5472 -5.5462 -5.1464 -5.1459 -5.0589 -5.0585 -4.8481 -4.8474 -4.5328 -4.5320 -4.3300 -4.3273 -4.2836 -4.2817 -4.1563 -4.1557 -4.0162 -4.0160 -3.6876 -3.6858 -3.5623 -3.5621 -3.5207 -3.5201 -3.1371 -3.1364 -3.0726 -3.0716 -2.8438 -2.8433 -2.4452 -2.4443 -2.3844 -2.3829 -1.2981 -1.2957 -1.2575 -1.2552 -1.1711 -1.1708 -1.1475 -1.1455 -0.9324 -0.9320 -0.5827 -0.5820 -0.4273 -0.4259 0.0351 0.0365 0.3505 0.3521 2.2414 2.2439 k =-0.4838 0.3592 0.1345 ( 53219 PWs) bands (ev): -20.0690 -20.0676 -19.9199 -19.9184 -19.6837 -19.6825 -19.5915 -19.5909 -13.7250 -13.7001 -13.6399 -13.6201 -12.7226 -12.7034 -12.6541 -12.6252 -11.5253 -11.5084 -11.4854 -11.4736 -8.7392 -8.6770 -8.5677 -8.5514 -7.7723 -7.7576 -6.8224 -6.7817 -6.4549 -6.4532 -6.1439 -6.1351 -6.0139 -5.9790 -5.9108 -5.9047 -5.4127 -5.3305 -5.0007 -4.9590 -4.9061 -4.8634 -4.6396 -4.6111 -4.4949 -4.4468 -4.2787 -4.2493 -4.2239 -4.2141 -4.1320 -4.0980 -4.0457 -3.9595 -3.6229 -3.6062 -3.5749 -3.5584 -3.5140 -3.5027 -3.2896 -3.2480 -3.1628 -3.1473 -2.9746 -2.9689 -2.7076 -2.7038 -2.4191 -2.4178 -1.2995 -1.2966 -1.2309 -1.2281 -1.2113 -1.2083 -1.1607 -1.1548 -0.9632 -0.9581 -0.7639 -0.7597 -0.5145 -0.4534 -0.1628 -0.1549 0.2921 0.3046 2.2280 2.2406 k =-0.4722 0.3593-0.4409 ( 53244 PWs) bands (ev): -20.0691 -20.0676 -19.9201 -19.9182 -19.6842 -19.6820 -19.5915 -19.5909 -13.7344 -13.6695 -13.6680 -13.6131 -12.7313 -12.6904 -12.6711 -12.6112 -11.5442 -11.5267 -11.4619 -11.4606 -8.7717 -8.6549 -8.5555 -8.5514 -7.7787 -7.7507 -6.8448 -6.7634 -6.4560 -6.4530 -6.1459 -6.1323 -6.0284 -5.9613 -5.9125 -5.9033 -5.4448 -5.2703 -5.0457 -4.9776 -4.8762 -4.8550 -4.6559 -4.6253 -4.4928 -4.4098 -4.2608 -4.2436 -4.2387 -4.2362 -4.1360 -4.0864 -4.0839 -3.9141 -3.6218 -3.6189 -3.5820 -3.5761 -3.5066 -3.4890 -3.3070 -3.2255 -3.1686 -3.1441 -2.9776 -2.9665 -2.7096 -2.7012 -2.4190 -2.4173 -1.3012 -1.2986 -1.2294 -1.2258 -1.2163 -1.2103 -1.1629 -1.1501 -0.9649 -0.9551 -0.7648 -0.7580 -0.5447 -0.4234 -0.1666 -0.1510 0.2865 0.3089 2.2229 2.2463 k =-0.4839-1.0778 0.1349 ( 53184 PWs) bands (ev): -20.0193 -20.0180 -19.9533 -19.9518 -19.6419 -19.6415 -19.6215 -19.6207 -13.7597 -13.7595 -13.6474 -13.6470 -12.7237 -12.7234 -12.6754 -12.6751 -11.4798 -11.4797 -11.4684 -11.4683 -8.6355 -8.6346 -8.5692 -8.5684 -7.6819 -7.6808 -6.7304 -6.7294 -6.3965 -6.3962 -6.1147 -6.1137 -6.0715 -6.0708 -5.9574 -5.9569 -5.5387 -5.5378 -5.1664 -5.1657 -5.0491 -5.0485 -4.8781 -4.8775 -4.4785 -4.4774 -4.3639 -4.3615 -4.2874 -4.2854 -4.1408 -4.1403 -4.0240 -4.0236 -3.6937 -3.6920 -3.5943 -3.5937 -3.5089 -3.5080 -3.1132 -3.1129 -3.0490 -3.0482 -2.8638 -2.8632 -2.4459 -2.4450 -2.3836 -2.3822 -1.2957 -1.2931 -1.2678 -1.2659 -1.1715 -1.1711 -1.1480 -1.1459 -0.9330 -0.9326 -0.5820 -0.5812 -0.4207 -0.4193 0.0369 0.0385 0.3505 0.3520 2.2408 2.2433 k =-0.4724-1.0777-0.4406 ( 53192 PWs) bands (ev): -20.0193 -20.0180 -19.9533 -19.9518 -19.6419 -19.6415 -19.6215 -19.6207 -13.7600 -13.7599 -13.6470 -13.6466 -12.7257 -12.7255 -12.6733 -12.6730 -11.4847 -11.4846 -11.4636 -11.4636 -8.6349 -8.6340 -8.5694 -8.5687 -7.6841 -7.6830 -6.7242 -6.7232 -6.3964 -6.3961 -6.1158 -6.1152 -6.0790 -6.0778 -5.9500 -5.9494 -5.5424 -5.5416 -5.1646 -5.1640 -5.0763 -5.0760 -4.8401 -4.8398 -4.5074 -4.5061 -4.3459 -4.3435 -4.2798 -4.2790 -4.1748 -4.1743 -3.9826 -3.9823 -3.6913 -3.6900 -3.6289 -3.6283 -3.4897 -3.4897 -3.1250 -3.1248 -3.0402 -3.0396 -2.8602 -2.8597 -2.4496 -2.4488 -2.3817 -2.3804 -1.2886 -1.2866 -1.2760 -1.2753 -1.1679 -1.1677 -1.1495 -1.1474 -0.9331 -0.9327 -0.5822 -0.5815 -0.4200 -0.4186 0.0372 0.0387 0.3486 0.3501 2.2405 2.2430 k =-0.1574 0.3593-0.1470 ( 53262 PWs) bands (ev): -20.0696 -20.0671 -19.9198 -19.9185 -19.6839 -19.6823 -19.5916 -19.5908 -13.7220 -13.7036 -13.6439 -13.6153 -12.7365 -12.6786 -12.6577 -12.6328 -11.5778 -11.4920 -11.4638 -11.4564 -8.7476 -8.6716 -8.5703 -8.5506 -7.7858 -7.7472 -6.8208 -6.7803 -6.4590 -6.4482 -6.1459 -6.1298 -6.0242 -5.9905 -5.9044 -5.8835 -5.4080 -5.3466 -4.9995 -4.9586 -4.9176 -4.8559 -4.6293 -4.5751 -4.5159 -4.4503 -4.2810 -4.2599 -4.2418 -4.2126 -4.1244 -4.1016 -4.0162 -3.9452 -3.6629 -3.6298 -3.5843 -3.5790 -3.5445 -3.4343 -3.2835 -3.2328 -3.1617 -3.1351 -2.9930 -2.9576 -2.7178 -2.6959 -2.4235 -2.4167 -1.3100 -1.2972 -1.2316 -1.2226 -1.2172 -1.2083 -1.1586 -1.1546 -0.9635 -0.9602 -0.7668 -0.7558 -0.5286 -0.4256 -0.1590 -0.1583 0.2937 0.3017 2.2322 2.2370 k =-0.1689 0.3591 0.4284 ( 53271 PWs) bands (ev): -20.0691 -20.0676 -19.9199 -19.9184 -19.6837 -19.6825 -19.5915 -19.5909 -13.7252 -13.7006 -13.6394 -13.6198 -12.7154 -12.6976 -12.6639 -12.6301 -11.5518 -11.5016 -11.4792 -11.4567 -8.7213 -8.6735 -8.5923 -8.5552 -7.7723 -7.7575 -6.8214 -6.7813 -6.4550 -6.4533 -6.1406 -6.1333 -6.0178 -5.9857 -5.9081 -5.8932 -5.4156 -5.3369 -4.9820 -4.9584 -4.8996 -4.8954 -4.6176 -4.5953 -4.4824 -4.4383 -4.2990 -4.2868 -4.2328 -4.2057 -4.1261 -4.0732 -4.0177 -3.9979 -3.6618 -3.6122 -3.6035 -3.5760 -3.4969 -3.4576 -3.2932 -3.2365 -3.1562 -3.1298 -2.9796 -2.9723 -2.7103 -2.7006 -2.4213 -2.4192 -1.3060 -1.3000 -1.2302 -1.2265 -1.2147 -1.2119 -1.1607 -1.1545 -0.9635 -0.9587 -0.7653 -0.7594 -0.5064 -0.4437 -0.1628 -0.1541 0.2913 0.3023 2.2283 2.2398 k =-0.1632 0.3592 0.1407 ( 53240 PWs) bands (ev): -20.0695 -20.0672 -19.9200 -19.9183 -19.6835 -19.6827 -19.5916 -19.5908 -13.7304 -13.6734 -13.6726 -13.6085 -12.7293 -12.6768 -12.6591 -12.6420 -11.5538 -11.4991 -11.4776 -11.4587 -8.7224 -8.6737 -8.5773 -8.5688 -7.7906 -7.7392 -6.8408 -6.7599 -6.4595 -6.4473 -6.1519 -6.1276 -6.0066 -5.9902 -5.9197 -5.8848 -5.4400 -5.2907 -5.0361 -4.9906 -4.8931 -4.7967 -4.6700 -4.5993 -4.5147 -4.4152 -4.2967 -4.2676 -4.2236 -4.2077 -4.1255 -4.0828 -4.0400 -3.9584 -3.6438 -3.6344 -3.6065 -3.5779 -3.5116 -3.4470 -3.2758 -3.2499 -3.1591 -3.1326 -2.9890 -2.9610 -2.7149 -2.6976 -2.4236 -2.4175 -1.3084 -1.2963 -1.2317 -1.2261 -1.2160 -1.2055 -1.1608 -1.1547 -0.9628 -0.9611 -0.7673 -0.7576 -0.4958 -0.4552 -0.1630 -0.1550 0.2882 0.3074 2.2305 2.2377 k = 0.4838 0.3593-0.1347 ( 53219 PWs) bands (ev): -20.0690 -20.0676 -19.9199 -19.9184 -19.6837 -19.6825 -19.5915 -19.5909 -13.7249 -13.7003 -13.6399 -13.6201 -12.7228 -12.7031 -12.6541 -12.6253 -11.5254 -11.5084 -11.4853 -11.4736 -8.7396 -8.6763 -8.5685 -8.5509 -7.7719 -7.7580 -6.8227 -6.7814 -6.4548 -6.4533 -6.1444 -6.1345 -6.0138 -5.9791 -5.9112 -5.9044 -5.4130 -5.3303 -4.9985 -4.9608 -4.9083 -4.8613 -4.6387 -4.6119 -4.4956 -4.4462 -4.2780 -4.2507 -4.2226 -4.2148 -4.1312 -4.0988 -4.0452 -3.9597 -3.6238 -3.6068 -3.5748 -3.5566 -3.5144 -3.5027 -3.2899 -3.2478 -3.1625 -3.1478 -2.9747 -2.9687 -2.7079 -2.7035 -2.4195 -2.4175 -1.2983 -1.2977 -1.2303 -1.2287 -1.2114 -1.2083 -1.1612 -1.1542 -0.9630 -0.9583 -0.7635 -0.7600 -0.5142 -0.4537 -0.1632 -0.1545 0.2929 0.3038 2.2285 2.2401 highest occupied, lowest unoccupied level (ev): 0.6096 2.2229 ! total energy = -693.89458200 Ry Harris-Foulkes estimate = -693.89458200 Ry estimated scf accuracy < 9.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -762.12459830 Ry hartree contribution = 452.04886467 Ry xc contribution = -174.39064216 Ry ewald contribution = -209.42820620 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00110106 0.00045703 -0.00057725 atom 3 type 3 force = -0.00093669 0.00088372 0.00087172 atom 4 type 2 force = 0.00073740 -0.00044260 0.00001718 atom 5 type 4 force = -0.00012675 -0.00052546 0.00024525 atom 6 type 2 force = 0.00081340 0.00013542 -0.00042710 atom 7 type 4 force = -0.00052742 -0.00067798 0.00034527 atom 8 type 4 force = -0.00021834 -0.00050641 0.00086065 atom 9 type 4 force = -0.00010123 -0.00041273 -0.00072976 atom 10 type 2 force = -0.00083595 0.00026357 0.00058585 atom 11 type 2 force = -0.00048832 0.00021164 0.00052280 atom 12 type 4 force = 0.00090419 -0.00049941 0.00029192 atom 13 type 4 force = 0.00032305 -0.00081446 -0.00004223 atom 14 type 4 force = -0.00039856 -0.00044832 -0.00042903 atom 15 type 2 force = -0.00020872 0.00058282 0.00003006 atom 16 type 3 force = -0.00110106 -0.00045703 0.00057725 atom 17 type 3 force = 0.00093669 -0.00088372 -0.00087172 atom 18 type 2 force = -0.00073740 0.00044260 -0.00001718 atom 19 type 4 force = 0.00012675 0.00052546 -0.00024525 atom 20 type 2 force = -0.00081340 -0.00013542 0.00042710 atom 21 type 4 force = 0.00052742 0.00067798 -0.00034527 atom 22 type 4 force = 0.00021834 0.00050641 -0.00086065 atom 23 type 4 force = 0.00010123 0.00041273 0.00072976 atom 24 type 2 force = 0.00083595 -0.00026357 -0.00058585 atom 25 type 2 force = 0.00048832 -0.00021164 -0.00052280 atom 26 type 4 force = -0.00090419 0.00049941 -0.00029192 atom 27 type 4 force = -0.00032305 0.00081446 0.00004223 atom 28 type 4 force = 0.00039856 0.00044832 0.00042903 atom 29 type 2 force = 0.00020872 -0.00058282 -0.00003006 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = -0.00097118 0.00060725 0.00066300 atom 32 type 3 force = 0.00085061 0.00052229 -0.00109636 atom 33 type 2 force = 0.00007675 -0.00047850 -0.00062989 atom 34 type 4 force = 0.00008637 -0.00054865 -0.00016493 atom 35 type 2 force = -0.00069278 0.00017483 0.00016465 atom 36 type 4 force = 0.00039714 -0.00077608 -0.00029348 atom 37 type 4 force = 0.00027281 -0.00056921 -0.00083954 atom 38 type 4 force = 0.00008785 -0.00034267 0.00077655 atom 39 type 2 force = 0.00018354 0.00018763 -0.00022193 atom 40 type 2 force = 0.00079895 0.00017929 -0.00050596 atom 41 type 4 force = -0.00090060 -0.00046830 -0.00031333 atom 42 type 4 force = -0.00042246 -0.00074207 0.00008206 atom 43 type 4 force = 0.00037967 -0.00045720 0.00041683 atom 44 type 2 force = -0.00019372 0.00078940 0.00052508 atom 45 type 3 force = 0.00097118 -0.00060725 -0.00066300 atom 46 type 3 force = -0.00085061 -0.00052229 0.00109636 atom 47 type 2 force = -0.00007675 0.00047850 0.00062989 atom 48 type 4 force = -0.00008637 0.00054865 0.00016493 atom 49 type 2 force = 0.00069278 -0.00017483 -0.00016465 atom 50 type 4 force = -0.00039714 0.00077608 0.00029348 atom 51 type 4 force = -0.00027281 0.00056921 0.00083954 atom 52 type 4 force = -0.00008785 0.00034267 -0.00077655 atom 53 type 2 force = -0.00018354 -0.00018763 0.00022193 atom 54 type 2 force = -0.00079895 -0.00017929 0.00050596 atom 55 type 4 force = 0.00090060 0.00046830 0.00031333 atom 56 type 4 force = 0.00042246 0.00074207 -0.00008206 atom 57 type 4 force = -0.00037967 0.00045720 -0.00041683 atom 58 type 2 force = 0.00019372 -0.00078940 -0.00052508 Total force = 0.007178 Total SCF correction = 0.000138 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.35 0.00000126 0.00000072 0.00000131 0.19 0.11 0.19 0.00000072 0.00000444 -0.00000024 0.11 0.65 -0.03 0.00000131 -0.00000024 0.00000145 0.19 -0.03 0.21 number of scf cycles = 23 number of bfgs steps = 22 enthalpy old = -693.8944724431 Ry enthalpy new = -693.8945819962 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0150175318 bohr new conv_thr = 0.0000000110 Ry new unit-cell volume = 4140.26198 a.u.^3 ( 613.52352 Ang^3 ) density = 1.41695 g/cm^3 CELL_PARAMETERS (angstrom) 10.729991877 -0.001076258 0.213890465 -0.000468998 4.783689024 0.001081123 -0.231406644 0.002654247 11.948166700 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.765351359 0.962081754 12.080586395 O 0.505971648 0.920955470 10.355048854 C 9.359743846 2.384106952 10.233259780 H 8.990201400 3.196554519 9.610726871 C 0.720604650 2.552488912 8.638698479 H 1.415334110 1.847251669 8.169420592 H 1.315434604 3.363509558 9.085504516 H 0.069231977 3.005968973 7.882329997 C 8.505740532 1.923750490 11.253497202 C 7.179881406 2.619198115 11.457009355 H 7.544163860 3.394473029 0.275704388 H 6.426812980 1.910102164 11.820648930 H 6.832716359 3.110733230 10.540287428 C -0.082280115 1.890428567 9.732419928 O 1.732764876 3.823185260 0.082551894 O 9.992144587 3.864311544 1.808089445 C 1.138372389 2.401160062 1.929878520 H 1.507914834 1.588712495 2.552411418 C 9.777511585 2.232778102 3.524439810 H 9.082782125 2.938015345 3.993717707 H 9.182681631 1.421757456 3.077633773 H 10.428884268 1.779298040 4.280808303 C 1.992375703 2.861516524 0.909641087 C 3.318234828 2.166068898 0.706128934 H 2.953952375 1.390793985 11.887433912 H 4.071303255 2.875164850 0.342489369 H 3.665399876 1.674533784 1.622850861 C 10.580396350 2.894838446 2.430718371 Cu 5.249058122 2.392633507 6.081569145 O 6.985093953 3.346919104 6.170695585 O 4.508033991 3.316907312 7.668629092 C 6.387712942 -0.006627430 8.008343412 H 6.756219190 0.806723969 8.630236091 C 4.296403948 0.160548149 9.388535312 H 3.602310488 4.237590165 9.858833045 H 3.700242400 0.972015473 8.944456085 H 4.948835905 0.612355705 10.145034753 C 7.242560537 4.312983046 6.992597655 C 8.568411142 0.225471318 6.785112056 H 8.432888415 1.002876483 6.018045347 H 9.320859069 4.300675852 6.421658832 H 8.916589614 0.718237034 7.700672190 C 5.097708410 4.283729360 8.294424281 O 3.513022292 1.438347910 5.992442704 O 5.990082244 1.468359702 4.494509208 C 4.110403292 4.791894444 4.154794877 H 3.741897044 3.978543045 3.532902198 C 6.201712297 4.624718865 2.774602988 H 6.895805747 0.547676848 2.304305243 H 6.797873835 3.813251541 3.218682203 H 5.549280329 4.172911309 2.018103547 C 3.255555698 0.472283967 5.170540644 C 1.929705093 4.559795696 5.378026233 H 2.065227819 3.782390531 6.145092942 H 1.177257166 0.484591162 5.741479468 H 1.581526621 4.067029980 4.462466110 C 5.400407835 0.501537654 3.868714019 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.16244, renormalised to 178.00000 total cpu time spent up to now is 8531.5 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.6 total cpu time spent up to now is 8578.3 secs total energy = -693.89258686 Ry Harris-Foulkes estimate = -693.27461434 Ry estimated scf accuracy < 0.00207860 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.17E-06, avg # of iterations = 4.6 total cpu time spent up to now is 8620.4 secs total energy = -693.89368665 Ry Harris-Foulkes estimate = -693.89739871 Ry estimated scf accuracy < 0.01182507 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.17E-06, avg # of iterations = 4.0 total cpu time spent up to now is 8649.7 secs total energy = -693.89470085 Ry Harris-Foulkes estimate = -693.89487432 Ry estimated scf accuracy < 0.00075312 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.23E-07, avg # of iterations = 2.0 total cpu time spent up to now is 8668.2 secs total energy = -693.89459616 Ry Harris-Foulkes estimate = -693.89474027 Ry estimated scf accuracy < 0.00034708 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.95E-07, avg # of iterations = 3.8 total cpu time spent up to now is 8694.1 secs total energy = -693.89467948 Ry Harris-Foulkes estimate = -693.89468121 Ry estimated scf accuracy < 0.00000731 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.11E-09, avg # of iterations = 3.0 total cpu time spent up to now is 8722.3 secs total energy = -693.89468026 Ry Harris-Foulkes estimate = -693.89468149 Ry estimated scf accuracy < 0.00000294 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.65E-09, avg # of iterations = 3.8 total cpu time spent up to now is 8747.8 secs total energy = -693.89468070 Ry Harris-Foulkes estimate = -693.89468082 Ry estimated scf accuracy < 0.00000027 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 3.1 total cpu time spent up to now is 8776.9 secs total energy = -693.89468076 Ry Harris-Foulkes estimate = -693.89468078 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.60E-11, avg # of iterations = 3.2 Magnetic moment per site: atom: 1 charge: 8.5626 magn: 0.6243 constr: 0.0000 atom: 2 charge: 3.4686 magn: 0.0639 constr: 0.0000 atom: 3 charge: 3.4661 magn: 0.0641 constr: 0.0000 atom: 4 charge: 0.6301 magn: 0.0013 constr: 0.0000 atom: 5 charge: 0.3874 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6383 magn: 0.0019 constr: 0.0000 atom: 7 charge: 0.4324 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.3994 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4091 magn: 0.0003 constr: 0.0000 atom: 10 charge: 0.6112 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6363 magn: 0.0019 constr: 0.0000 atom: 12 charge: 0.4041 magn: -0.0001 constr: 0.0000 atom: 13 charge: 0.4297 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.4034 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6074 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.4686 magn: 0.0639 constr: 0.0000 atom: 17 charge: 3.4661 magn: 0.0641 constr: 0.0000 atom: 18 charge: 0.6301 magn: 0.0013 constr: 0.0000 atom: 19 charge: 0.3874 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6383 magn: 0.0019 constr: 0.0000 atom: 21 charge: 0.4324 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.3994 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4091 magn: 0.0003 constr: 0.0000 atom: 24 charge: 0.6112 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6363 magn: 0.0019 constr: 0.0000 atom: 26 charge: 0.4041 magn: -0.0001 constr: 0.0000 atom: 27 charge: 0.4297 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.4034 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6074 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5624 magn: 0.6244 constr: 0.0000 atom: 31 charge: 3.4692 magn: 0.0638 constr: 0.0000 atom: 32 charge: 3.4677 magn: 0.0641 constr: 0.0000 atom: 33 charge: 0.6300 magn: 0.0013 constr: 0.0000 atom: 34 charge: 0.3882 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6395 magn: 0.0019 constr: 0.0000 atom: 36 charge: 0.4322 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.3999 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4078 magn: 0.0003 constr: 0.0000 atom: 39 charge: 0.6099 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6360 magn: 0.0019 constr: 0.0000 atom: 41 charge: 0.4039 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4294 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.4027 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6093 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.4692 magn: 0.0638 constr: 0.0000 atom: 46 charge: 3.4677 magn: 0.0641 constr: 0.0000 atom: 47 charge: 0.6300 magn: 0.0013 constr: 0.0000 atom: 48 charge: 0.3882 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6395 magn: 0.0019 constr: 0.0000 atom: 50 charge: 0.4322 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.3999 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4078 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.6099 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6360 magn: 0.0019 constr: 0.0000 atom: 55 charge: 0.4039 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4294 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.4027 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6093 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 8801.1 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1573 0.3593 0.1468 ( 53262 PWs) bands (ev): -20.1923 -20.1896 -20.0400 -20.0380 -19.8110 -19.8092 -19.7238 -19.7225 -13.7530 -13.7339 -13.6740 -13.6455 -12.7694 -12.7116 -12.6932 -12.6677 -11.5994 -11.5145 -11.4866 -11.4799 -8.7763 -8.7036 -8.6120 -8.5916 -7.9023 -7.8656 -6.8985 -6.8593 -6.5657 -6.5537 -6.5386 -6.5314 -6.0738 -6.0424 -5.9481 -5.9239 -5.4307 -5.3694 -5.0228 -4.9855 -4.9361 -4.8817 -4.6559 -4.5995 -4.5710 -4.4889 -4.3694 -4.3431 -4.2971 -4.2695 -4.1578 -4.1298 -4.0434 -3.9691 -3.8143 -3.7129 -3.6831 -3.6344 -3.6185 -3.4836 -3.3503 -3.3120 -3.2090 -3.1853 -3.1226 -3.1052 -2.7738 -2.7598 -2.6988 -2.6967 -2.5750 -2.5383 -1.6823 -1.6781 -1.6057 -1.6010 -1.4663 -1.4630 -1.4141 -1.4045 -1.0662 -1.0480 -0.7465 -0.6396 -0.2793 -0.2790 0.1667 0.1757 0.5839 0.5947 k = 0.1688 0.3595-0.4284 ( 53271 PWs) bands (ev): -20.1919 -20.1899 -20.0400 -20.0380 -19.8108 -19.8093 -19.7237 -19.7226 -13.7559 -13.7312 -13.6697 -13.6498 -12.7475 -12.7323 -12.6983 -12.6651 -11.5738 -11.5243 -11.5020 -11.4797 -8.7494 -8.7028 -8.6364 -8.5971 -7.8887 -7.8760 -6.8993 -6.8600 -6.5630 -6.5588 -6.5371 -6.5304 -6.0709 -6.0365 -5.9502 -5.9329 -5.4380 -5.3602 -5.0010 -4.9866 -4.9239 -4.9170 -4.6468 -4.6157 -4.5297 -4.4777 -4.3875 -4.3756 -4.2958 -4.2699 -4.1507 -4.0984 -4.0380 -4.0196 -3.8120 -3.7453 -3.6671 -3.6483 -3.5424 -3.5209 -3.3538 -3.2953 -3.2100 -3.1933 -3.1168 -3.1113 -2.7722 -2.7598 -2.7034 -2.6987 -2.5646 -2.5410 -1.6826 -1.6798 -1.6053 -1.6021 -1.4710 -1.4628 -1.4128 -1.4037 -1.0611 -1.0546 -0.7227 -0.6588 -0.2821 -0.2733 0.1635 0.1765 0.5813 0.5951 k = 0.1630 0.3594-0.1408 ( 53240 PWs) bands (ev): -20.1922 -20.1896 -20.0401 -20.0379 -19.8106 -19.8095 -19.7238 -19.7225 -13.7613 -13.7040 -13.7027 -13.6386 -12.7623 -12.7108 -12.6917 -12.6784 -11.5758 -11.5219 -11.5001 -11.4819 -8.7510 -8.7033 -8.6199 -8.6116 -7.9068 -7.8579 -6.9179 -6.8394 -6.5652 -6.5532 -6.5424 -6.5287 -6.0630 -6.0443 -5.9604 -5.9227 -5.4623 -5.3142 -5.0553 -5.0239 -4.9108 -4.8214 -4.6920 -4.6258 -4.5689 -4.4514 -4.3735 -4.3691 -4.2794 -4.2703 -4.1510 -4.1118 -4.0647 -3.9772 -3.8111 -3.7402 -3.6750 -3.6400 -3.5895 -3.4848 -3.3451 -3.3195 -3.2078 -3.1857 -3.1256 -3.1020 -2.7744 -2.7616 -2.7006 -2.6968 -2.5684 -2.5419 -1.6836 -1.6770 -1.6072 -1.5994 -1.4635 -1.4629 -1.4152 -1.4062 -1.0657 -1.0514 -0.7124 -0.6694 -0.2840 -0.2753 0.1626 0.1818 0.5827 0.5935 k = 0.1572-1.0781 0.1472 ( 53194 PWs) bands (ev): -20.1433 -20.1415 -20.0729 -20.0709 -19.7698 -19.7689 -19.7534 -19.7522 -13.7883 -13.7878 -13.6784 -13.6777 -12.7651 -12.7643 -12.7010 -12.7002 -11.5163 -11.5162 -11.4775 -11.4773 -8.6871 -8.6859 -8.5874 -8.5863 -7.8002 -7.7991 -6.8174 -6.8163 -6.5429 -6.5411 -6.4876 -6.4871 -6.1210 -6.1204 -5.9963 -5.9958 -5.5610 -5.5604 -5.1811 -5.1784 -5.0861 -5.0839 -4.8805 -4.8802 -4.5709 -4.5697 -4.4191 -4.4185 -4.3525 -4.3515 -4.2063 -4.2059 -3.9923 -3.9918 -3.7455 -3.7450 -3.7267 -3.7245 -3.5679 -3.5672 -3.1851 -3.1848 -3.1324 -3.1319 -2.9675 -2.9667 -2.6722 -2.6709 -2.5993 -2.5973 -2.4676 -2.4660 -1.7200 -1.7198 -1.5849 -1.5836 -1.4391 -1.4386 -1.3581 -1.3578 -0.9767 -0.9755 -0.6414 -0.6396 0.0001 0.0019 0.1953 0.1966 0.6054 0.6072 k = 0.1686-1.0779-0.4281 ( 53170 PWs) bands (ev): -20.1433 -20.1415 -20.0729 -20.0709 -19.7698 -19.7688 -19.7534 -19.7522 -13.7884 -13.7879 -13.6783 -13.6776 -12.7626 -12.7617 -12.7037 -12.7028 -11.5134 -11.5131 -11.4804 -11.4802 -8.6848 -8.6836 -8.5897 -8.5885 -7.8023 -7.8012 -6.8110 -6.8100 -6.5432 -6.5414 -6.4871 -6.4866 -6.1098 -6.1091 -6.0143 -6.0135 -5.5526 -5.5520 -5.1876 -5.1851 -5.1086 -5.1073 -4.8719 -4.8715 -4.5587 -4.5574 -4.4305 -4.4299 -4.3315 -4.3294 -4.1651 -4.1648 -4.0421 -4.0418 -3.7572 -3.7556 -3.7293 -3.7271 -3.5490 -3.5481 -3.1826 -3.1822 -3.1469 -3.1466 -2.9640 -2.9633 -2.6732 -2.6720 -2.5711 -2.5686 -2.4901 -2.4889 -1.7207 -1.7206 -1.5849 -1.5835 -1.4393 -1.4388 -1.3567 -1.3566 -0.9762 -0.9751 -0.6428 -0.6410 0.0019 0.0037 0.1903 0.1918 0.6082 0.6100 k = 0.1629-1.0780-0.1405 ( 53228 PWs) bands (ev): -20.1433 -20.1415 -20.0729 -20.0709 -19.7698 -19.7689 -19.7534 -19.7522 -13.7882 -13.7877 -13.6786 -13.6778 -12.7631 -12.7622 -12.7032 -12.7023 -11.5139 -11.5136 -11.4799 -11.4796 -8.6861 -8.6849 -8.5886 -8.5875 -7.8003 -7.7992 -6.8161 -6.8151 -6.5429 -6.5412 -6.4874 -6.4869 -6.1120 -6.1113 -6.0083 -6.0078 -5.5668 -5.5661 -5.1699 -5.1670 -5.0862 -5.0838 -4.8802 -4.8795 -4.5864 -4.5852 -4.4116 -4.4106 -4.3500 -4.3479 -4.1764 -4.1762 -4.0349 -4.0345 -3.7388 -3.7364 -3.7147 -3.7131 -3.5734 -3.5723 -3.1735 -3.1724 -3.1514 -3.1501 -2.9667 -2.9662 -2.6719 -2.6707 -2.5780 -2.5761 -2.4848 -2.4832 -1.7184 -1.7184 -1.5847 -1.5834 -1.4399 -1.4396 -1.3582 -1.3580 -0.9764 -0.9753 -0.6412 -0.6395 -0.0020 -0.0004 0.1969 0.1980 0.6061 0.6078 k =-0.4833 0.3593 0.1344 ( 53219 PWs) bands (ev): -20.1919 -20.1899 -20.0400 -20.0380 -19.8108 -19.8094 -19.7237 -19.7226 -13.7556 -13.7308 -13.6703 -13.6501 -12.7549 -12.7373 -12.6889 -12.6604 -11.5481 -11.5303 -11.5085 -11.4962 -8.7683 -8.7057 -8.6113 -8.5937 -7.8893 -7.8751 -6.9000 -6.8610 -6.5600 -6.5587 -6.5399 -6.5333 -6.0653 -6.0307 -5.9517 -5.9453 -5.4353 -5.3544 -5.0201 -4.9855 -4.9349 -4.8873 -4.6761 -4.6330 -4.5420 -4.4915 -4.3626 -4.3349 -4.2840 -4.2727 -4.1582 -4.1244 -4.0686 -3.9817 -3.7498 -3.7252 -3.6647 -3.6528 -3.5751 -3.5501 -3.3528 -3.3096 -3.2118 -3.1965 -3.1136 -3.1047 -2.7713 -2.7677 -2.6984 -2.6969 -2.5584 -2.5342 -1.6811 -1.6788 -1.6058 -1.6026 -1.4644 -1.4618 -1.4105 -1.4084 -1.0602 -1.0551 -0.7314 -0.6683 -0.2840 -0.2750 0.1640 0.1783 0.5859 0.5978 k =-0.4718 0.3594-0.4408 ( 53244 PWs) bands (ev): -20.1919 -20.1899 -20.0402 -20.0378 -19.8112 -19.8089 -19.7237 -19.7226 -13.7650 -13.7010 -13.6977 -13.6430 -12.7629 -12.7259 -12.7049 -12.6465 -11.5669 -11.5481 -11.4853 -11.4834 -8.8006 -8.6847 -8.5983 -8.5936 -7.8955 -7.8688 -6.9215 -6.8434 -6.5605 -6.5586 -6.5430 -6.5297 -6.0822 -6.0138 -5.9537 -5.9416 -5.4666 -5.2949 -5.0662 -5.0069 -4.8949 -4.8849 -4.6871 -4.6567 -4.5359 -4.4448 -4.3483 -4.3479 -4.2950 -4.2880 -4.1646 -4.1082 -4.1057 -3.9393 -3.7489 -3.7258 -3.6642 -3.6565 -3.5959 -3.5379 -3.3702 -3.2856 -3.2215 -3.1979 -3.1119 -3.1027 -2.7658 -2.7649 -2.7036 -2.6992 -2.5687 -2.5221 -1.6830 -1.6785 -1.6073 -1.6014 -1.4698 -1.4662 -1.4074 -1.4040 -1.0611 -1.0506 -0.7650 -0.6378 -0.2865 -0.2701 0.1586 0.1815 0.5810 0.6026 k =-0.4834-1.0781 0.1347 ( 53184 PWs) bands (ev): -20.1433 -20.1415 -20.0729 -20.0709 -19.7697 -19.7688 -19.7534 -19.7522 -13.7900 -13.7894 -13.6767 -13.6760 -12.7550 -12.7541 -12.7117 -12.7109 -11.5022 -11.5021 -11.4912 -11.4911 -8.6638 -8.6625 -8.6120 -8.6109 -7.8036 -7.8024 -6.8116 -6.8106 -6.5405 -6.5388 -6.4868 -6.4864 -6.1221 -6.1211 -5.9957 -5.9950 -5.5571 -5.5565 -5.1878 -5.1859 -5.0760 -5.0738 -4.9080 -4.9072 -4.5178 -4.5166 -4.4602 -4.4594 -4.3522 -4.3503 -4.1662 -4.1660 -4.0428 -4.0427 -3.7578 -3.7559 -3.7275 -3.7251 -3.5533 -3.5521 -3.1597 -3.1584 -3.1260 -3.1248 -2.9846 -2.9839 -2.6727 -2.6714 -2.5836 -2.5815 -2.4913 -2.4901 -1.7182 -1.7181 -1.5839 -1.5826 -1.4412 -1.4408 -1.3592 -1.3588 -0.9758 -0.9747 -0.6330 -0.6313 0.0008 0.0026 0.1969 0.1982 0.6009 0.6027 k =-0.4719-1.0780-0.4405 ( 53192 PWs) bands (ev): -20.1433 -20.1415 -20.0729 -20.0709 -19.7697 -19.7688 -19.7534 -19.7522 -13.7903 -13.7898 -13.6763 -13.6756 -12.7571 -12.7563 -12.7095 -12.7087 -11.5068 -11.5068 -11.4866 -11.4866 -8.6634 -8.6622 -8.6120 -8.6109 -7.8057 -7.8045 -6.8059 -6.8050 -6.5409 -6.5391 -6.4865 -6.4861 -6.1279 -6.1271 -5.9901 -5.9893 -5.5606 -5.5601 -5.1851 -5.1835 -5.1030 -5.1023 -4.8729 -4.8723 -4.5477 -4.5464 -4.4472 -4.4465 -4.3368 -4.3348 -4.1960 -4.1960 -4.0015 -4.0015 -3.7897 -3.7892 -3.7252 -3.7229 -3.5412 -3.5406 -3.1759 -3.1756 -3.1108 -3.1098 -2.9772 -2.9764 -2.6732 -2.6719 -2.6022 -2.5997 -2.4775 -2.4765 -1.7194 -1.7193 -1.5848 -1.5835 -1.4436 -1.4432 -1.3554 -1.3554 -0.9764 -0.9752 -0.6330 -0.6312 0.0003 0.0020 0.1951 0.1962 0.6018 0.6035 k =-0.1572 0.3594-0.1470 ( 53262 PWs) bands (ev): -20.1923 -20.1895 -20.0400 -20.0380 -19.8110 -19.8092 -19.7238 -19.7225 -13.7528 -13.7341 -13.6740 -13.6455 -12.7695 -12.7109 -12.6937 -12.6677 -11.5994 -11.5145 -11.4866 -11.4799 -8.7766 -8.7031 -8.6115 -8.5921 -7.9026 -7.8653 -6.8985 -6.8594 -6.5654 -6.5541 -6.5381 -6.5318 -6.0739 -6.0421 -5.9480 -5.9242 -5.4306 -5.3693 -5.0238 -4.9854 -4.9351 -4.8821 -4.6558 -4.5998 -4.5708 -4.4892 -4.3683 -4.3448 -4.2988 -4.2667 -4.1574 -4.1299 -4.0434 -3.9691 -3.8142 -3.7136 -3.6827 -3.6342 -3.6186 -3.4837 -3.3508 -3.3116 -3.2091 -3.1848 -3.1226 -3.1053 -2.7736 -2.7601 -2.7001 -2.6953 -2.5743 -2.5393 -1.6823 -1.6781 -1.6058 -1.6008 -1.4667 -1.4625 -1.4137 -1.4048 -1.0662 -1.0481 -0.7465 -0.6396 -0.2792 -0.2789 0.1668 0.1756 0.5854 0.5932 k =-0.1687 0.3592 0.4283 ( 53271 PWs) bands (ev): -20.1919 -20.1899 -20.0400 -20.0380 -19.8108 -19.8093 -19.7237 -19.7226 -13.7558 -13.7314 -13.6696 -13.6498 -12.7478 -12.7320 -12.6983 -12.6652 -11.5737 -11.5245 -11.5018 -11.4797 -8.7496 -8.7029 -8.6354 -8.5979 -7.8896 -7.8752 -6.8989 -6.8604 -6.5616 -6.5602 -6.5372 -6.5303 -6.0712 -6.0361 -5.9500 -5.9332 -5.4379 -5.3603 -5.0013 -4.9860 -4.9243 -4.9174 -4.6470 -4.6157 -4.5303 -4.4766 -4.3869 -4.3745 -4.2994 -4.2675 -4.1517 -4.0979 -4.0378 -4.0197 -3.8117 -3.7460 -3.6682 -3.6468 -3.5422 -3.5210 -3.3542 -3.2953 -3.2098 -3.1931 -3.1170 -3.1113 -2.7717 -2.7603 -2.7021 -2.7000 -2.5637 -2.5421 -1.6825 -1.6798 -1.6053 -1.6022 -1.4714 -1.4623 -1.4122 -1.4044 -1.0606 -1.0551 -0.7227 -0.6588 -0.2821 -0.2732 0.1643 0.1756 0.5819 0.5945 k =-0.1630 0.3593 0.1406 ( 53240 PWs) bands (ev): -20.1922 -20.1896 -20.0401 -20.0379 -19.8106 -19.8095 -19.7238 -19.7225 -13.7612 -13.7040 -13.7027 -13.6386 -12.7624 -12.7106 -12.6917 -12.6785 -11.5759 -11.5217 -11.5002 -11.4819 -8.7518 -8.7022 -8.6198 -8.6120 -7.9071 -7.8577 -6.9175 -6.8397 -6.5650 -6.5532 -6.5426 -6.5287 -6.0633 -6.0440 -5.9600 -5.9229 -5.4621 -5.3142 -5.0560 -5.0233 -4.9112 -4.8209 -4.6921 -4.6268 -4.5688 -4.4516 -4.3725 -4.3666 -4.2778 -4.2750 -4.1510 -4.1109 -4.0647 -3.9774 -3.8107 -3.7406 -3.6749 -3.6404 -3.5891 -3.4849 -3.3454 -3.3193 -3.2083 -3.1850 -3.1256 -3.1023 -2.7748 -2.7613 -2.7010 -2.6960 -2.5668 -2.5439 -1.6835 -1.6770 -1.6073 -1.5993 -1.4633 -1.4631 -1.4153 -1.4061 -1.0655 -1.0517 -0.7130 -0.6689 -0.2839 -0.2752 0.1624 0.1819 0.5833 0.5929 k = 0.4833 0.3594-0.1346 ( 53219 PWs) bands (ev): -20.1919 -20.1899 -20.0400 -20.0380 -19.8108 -19.8094 -19.7237 -19.7226 -13.7555 -13.7309 -13.6701 -13.6502 -12.7552 -12.7369 -12.6890 -12.6604 -11.5483 -11.5303 -11.5085 -11.4961 -8.7687 -8.7050 -8.6124 -8.5930 -7.8889 -7.8756 -6.9003 -6.8607 -6.5603 -6.5585 -6.5400 -6.5332 -6.0651 -6.0308 -5.9523 -5.9449 -5.4355 -5.3544 -5.0197 -4.9855 -4.9352 -4.8871 -4.6745 -4.6341 -4.5427 -4.4912 -4.3621 -4.3376 -4.2804 -4.2747 -4.1572 -4.1247 -4.0684 -3.9818 -3.7496 -3.7253 -3.6633 -3.6543 -3.5751 -3.5501 -3.3534 -3.3090 -3.2119 -3.1966 -3.1127 -3.1054 -2.7718 -2.7673 -2.6999 -2.6954 -2.5582 -2.5344 -1.6812 -1.6788 -1.6057 -1.6026 -1.4640 -1.4622 -1.4109 -1.4080 -1.0604 -1.0549 -0.7316 -0.6682 -0.2841 -0.2749 0.1651 0.1772 0.5862 0.5974 ------ SPIN DOWN ---------- k = 0.1573 0.3593 0.1468 ( 53262 PWs) bands (ev): -20.0778 -20.0750 -19.9270 -19.9250 -19.6915 -19.6896 -19.5986 -19.5974 -13.7242 -13.7054 -13.6457 -13.6171 -12.7387 -12.6821 -12.6600 -12.6358 -11.5838 -11.4985 -11.4705 -11.4633 -8.7546 -8.6795 -8.5777 -8.5575 -7.7947 -7.7568 -6.8236 -6.7829 -6.4664 -6.4557 -6.1513 -6.1355 -6.0297 -5.9968 -5.9099 -5.8885 -5.4144 -5.3529 -5.0027 -4.9654 -4.9240 -4.8610 -4.6347 -4.5797 -4.5223 -4.4566 -4.2874 -4.2648 -4.2431 -4.2178 -4.1299 -4.1073 -4.0226 -3.9532 -3.6700 -3.6338 -3.5890 -3.5830 -3.5532 -3.4435 -3.2893 -3.2399 -3.1693 -3.1430 -3.0007 -2.9654 -2.7235 -2.7011 -2.4291 -2.4225 -1.3185 -1.3033 -1.2353 -1.2266 -1.2218 -1.2127 -1.1605 -1.1589 -0.9670 -0.9633 -0.7706 -0.7600 -0.5356 -0.4333 -0.1623 -0.1621 0.2904 0.2982 2.2351 2.2432 k = 0.1688 0.3595-0.4284 ( 53271 PWs) bands (ev): -20.0774 -20.0754 -19.9271 -19.9250 -19.6913 -19.6898 -19.5985 -19.5974 -13.7273 -13.7025 -13.6413 -13.6215 -12.7178 -12.7005 -12.6667 -12.6330 -11.5580 -11.5080 -11.4859 -11.4633 -8.7288 -8.6812 -8.5997 -8.5617 -7.7809 -7.7675 -6.8245 -6.7835 -6.4628 -6.4605 -6.1469 -6.1380 -6.0233 -5.9921 -5.9134 -5.8983 -5.4217 -5.3433 -4.9870 -4.9654 -4.9052 -4.8995 -4.6225 -4.6003 -4.4887 -4.4459 -4.3049 -4.2905 -4.2355 -4.2104 -4.1305 -4.0799 -4.0248 -4.0048 -3.6692 -3.6145 -3.6073 -3.5831 -3.5052 -3.4669 -3.2993 -3.2432 -3.1636 -3.1381 -2.9875 -2.9800 -2.7163 -2.7054 -2.4267 -2.4252 -1.3150 -1.3056 -1.2332 -1.2306 -1.2191 -1.2173 -1.1641 -1.1572 -0.9670 -0.9619 -0.7687 -0.7641 -0.5135 -0.4515 -0.1658 -0.1581 0.2876 0.2992 2.2326 2.2447 k = 0.1630 0.3594-0.1408 ( 53240 PWs) bands (ev): -20.0777 -20.0750 -19.9271 -19.9249 -19.6911 -19.6900 -19.5986 -19.5974 -13.7325 -13.6752 -13.6746 -13.6103 -12.7317 -12.6795 -12.6620 -12.6447 -11.5600 -11.5057 -11.4840 -11.4655 -8.7291 -8.6826 -8.5845 -8.5752 -7.7996 -7.7487 -6.8439 -6.7620 -6.4669 -6.4548 -6.1579 -6.1326 -6.0124 -5.9963 -5.9254 -5.8898 -5.4463 -5.2975 -5.0397 -4.9973 -4.8984 -4.8027 -4.6753 -4.6036 -4.5207 -4.4216 -4.3023 -4.2744 -4.2284 -4.2078 -4.1311 -4.0896 -4.0463 -3.9658 -3.6524 -3.6390 -3.6098 -3.5818 -3.5206 -3.4557 -3.2817 -3.2569 -3.1664 -3.1408 -2.9967 -2.9688 -2.7204 -2.7030 -2.4293 -2.4233 -1.3172 -1.3021 -1.2357 -1.2294 -1.2205 -1.2106 -1.1630 -1.1586 -0.9663 -0.9643 -0.7709 -0.7620 -0.5029 -0.4629 -0.1663 -0.1588 0.2854 0.3035 2.2346 2.2426 k = 0.1572-1.0781 0.1472 ( 53194 PWs) bands (ev): -20.0275 -20.0256 -19.9606 -19.9585 -19.6496 -19.6486 -19.6286 -19.6273 -13.7604 -13.7599 -13.6506 -13.6499 -12.7370 -12.7362 -12.6673 -12.6665 -11.5005 -11.5004 -11.4611 -11.4609 -8.6669 -8.6657 -8.5516 -8.5504 -7.6887 -7.6877 -6.7391 -6.7381 -6.4050 -6.4045 -6.1263 -6.1253 -6.0782 -6.0775 -5.9609 -5.9604 -5.5465 -5.5459 -5.1641 -5.1613 -5.0628 -5.0605 -4.8555 -4.8551 -4.5291 -4.5280 -4.3243 -4.3234 -4.3031 -4.3027 -4.1925 -4.1919 -3.9796 -3.9793 -3.6894 -3.6873 -3.6101 -3.6097 -3.5030 -3.5025 -3.1506 -3.1502 -3.0708 -3.0701 -2.8553 -2.8544 -2.4524 -2.4511 -2.3902 -2.3887 -1.2928 -1.2907 -1.2772 -1.2746 -1.1728 -1.1726 -1.1511 -1.1489 -0.9358 -0.9353 -0.5858 -0.5851 -0.4352 -0.4335 0.0316 0.0334 0.3485 0.3501 2.2452 2.2476 k = 0.1686-1.0779-0.4281 ( 53170 PWs) bands (ev): -20.0275 -20.0256 -19.9606 -19.9586 -19.6495 -19.6486 -19.6286 -19.6273 -13.7605 -13.7600 -13.6505 -13.6498 -12.7345 -12.7337 -12.6699 -12.6690 -11.4975 -11.4972 -11.4641 -11.4638 -8.6648 -8.6636 -8.5537 -8.5524 -7.6910 -7.6899 -6.7324 -6.7314 -6.4044 -6.4040 -6.1264 -6.1253 -6.0653 -6.0645 -5.9813 -5.9806 -5.5400 -5.5394 -5.1708 -5.1683 -5.0794 -5.0780 -4.8473 -4.8468 -4.5274 -4.5262 -4.3316 -4.3310 -4.2786 -4.2763 -4.1511 -4.1509 -4.0318 -4.0316 -3.6951 -3.6927 -3.5903 -3.5894 -3.5135 -3.5128 -3.1429 -3.1423 -3.0893 -3.0886 -2.8451 -2.8440 -2.4525 -2.4513 -2.3906 -2.3891 -1.3127 -1.3102 -1.2569 -1.2546 -1.1730 -1.1729 -1.1513 -1.1491 -0.9354 -0.9349 -0.5852 -0.5845 -0.4366 -0.4349 0.0331 0.0349 0.3460 0.3477 2.2462 2.2486 k = 0.1629-1.0780-0.1405 ( 53228 PWs) bands (ev): -20.0275 -20.0256 -19.9606 -19.9586 -19.6495 -19.6486 -19.6286 -19.6273 -13.7603 -13.7598 -13.6508 -13.6501 -12.7351 -12.7342 -12.6694 -12.6685 -11.4980 -11.4978 -11.4636 -11.4633 -8.6661 -8.6649 -8.5526 -8.5513 -7.6889 -7.6878 -6.7377 -6.7367 -6.4048 -6.4044 -6.1261 -6.1250 -6.0671 -6.0666 -5.9750 -5.9746 -5.5527 -5.5521 -5.1526 -5.1496 -5.0647 -5.0623 -4.8532 -4.8525 -4.5392 -4.5380 -4.3342 -4.3330 -4.2876 -4.2857 -4.1625 -4.1622 -4.0231 -4.0229 -3.6887 -3.6863 -3.5715 -3.5708 -3.5296 -3.5290 -3.1449 -3.1440 -3.0807 -3.0796 -2.8522 -2.8515 -2.4514 -2.4502 -2.3903 -2.3888 -1.3044 -1.3018 -1.2636 -1.2613 -1.1752 -1.1750 -1.1511 -1.1489 -0.9357 -0.9353 -0.5858 -0.5851 -0.4345 -0.4328 0.0306 0.0322 0.3490 0.3506 2.2459 2.2483 k =-0.4833 0.3593 0.1344 ( 53219 PWs) bands (ev): -20.0773 -20.0754 -19.9271 -19.9250 -19.6913 -19.6898 -19.5985 -19.5974 -13.7270 -13.7022 -13.6418 -13.6218 -12.7251 -12.7062 -12.6568 -12.6282 -11.5319 -11.5145 -11.4921 -11.4801 -8.7465 -8.6848 -8.5744 -8.5589 -7.7816 -7.7668 -6.8251 -6.7843 -6.4625 -6.4606 -6.1493 -6.1406 -6.0196 -5.9853 -5.9160 -5.9100 -5.4187 -5.3368 -5.0055 -4.9666 -4.9115 -4.8677 -4.6445 -4.6160 -4.5013 -4.4538 -4.2824 -4.2544 -4.2300 -4.2166 -4.1372 -4.1035 -4.0520 -3.9672 -3.6265 -3.6074 -3.5831 -3.5659 -3.5232 -3.5117 -3.2959 -3.2544 -3.1703 -3.1551 -2.9824 -2.9767 -2.7131 -2.7093 -2.4248 -2.4235 -1.3069 -1.3036 -1.2347 -1.2321 -1.2159 -1.2131 -1.1637 -1.1579 -0.9666 -0.9615 -0.7679 -0.7637 -0.5216 -0.4611 -0.1661 -0.1586 0.2889 0.3011 2.2326 2.2451 k =-0.4718 0.3594-0.4408 ( 53244 PWs) bands (ev): -20.0774 -20.0753 -19.9272 -19.9248 -19.6918 -19.6894 -19.5985 -19.5974 -13.7364 -13.6719 -13.6695 -13.6148 -12.7337 -12.6930 -12.6740 -12.6142 -11.5507 -11.5326 -11.4688 -11.4672 -8.7787 -8.6628 -8.5626 -8.5587 -7.7881 -7.7599 -6.8476 -6.7658 -6.4636 -6.4604 -6.1514 -6.1378 -6.0338 -5.9677 -5.9182 -5.9083 -5.4507 -5.2771 -5.0511 -4.9840 -4.8804 -4.8613 -4.6602 -4.6304 -4.4990 -4.4169 -4.2663 -4.2470 -4.2425 -4.2411 -4.1410 -4.0918 -4.0898 -3.9221 -3.6257 -3.6220 -3.5884 -3.5832 -3.5163 -3.4975 -3.3133 -3.2319 -3.1762 -3.1518 -2.9853 -2.9743 -2.7150 -2.7067 -2.4247 -2.4230 -1.3084 -1.3056 -1.2329 -1.2298 -1.2211 -1.2153 -1.1659 -1.1533 -0.9682 -0.9585 -0.7689 -0.7619 -0.5517 -0.4311 -0.1697 -0.1549 0.2835 0.3052 2.2276 2.2507 k =-0.4834-1.0781 0.1347 ( 53184 PWs) bands (ev): -20.0275 -20.0257 -19.9606 -19.9585 -19.6495 -19.6486 -19.6286 -19.6274 -13.7620 -13.7615 -13.6490 -13.6482 -12.7268 -12.7259 -12.6781 -12.6772 -11.4862 -11.4861 -11.4749 -11.4748 -8.6439 -8.6426 -8.5760 -8.5748 -7.6921 -7.6910 -6.7336 -6.7327 -6.4042 -6.4038 -6.1207 -6.1197 -6.0768 -6.0759 -5.9627 -5.9621 -5.5441 -5.5434 -5.1718 -5.1699 -5.0554 -5.0532 -4.8830 -4.8822 -4.4851 -4.4839 -4.3677 -4.3664 -4.2908 -4.2889 -4.1470 -4.1468 -4.0311 -4.0311 -3.6950 -3.6927 -3.6033 -3.6021 -3.5179 -3.5168 -3.1213 -3.1206 -3.0574 -3.0564 -2.8719 -2.8713 -2.4522 -2.4510 -2.3895 -2.3881 -1.3025 -1.2996 -1.2733 -1.2715 -1.1755 -1.1752 -1.1516 -1.1493 -0.9363 -0.9359 -0.5851 -0.5843 -0.4280 -0.4263 0.0324 0.0342 0.3489 0.3505 2.2452 2.2477 k =-0.4719-1.0780-0.4405 ( 53192 PWs) bands (ev): -20.0275 -20.0257 -19.9606 -19.9585 -19.6495 -19.6486 -19.6286 -19.6274 -13.7624 -13.7619 -13.6485 -13.6478 -12.7287 -12.7279 -12.6761 -12.6753 -11.4909 -11.4909 -11.4703 -11.4703 -8.6432 -8.6419 -8.5764 -8.5751 -7.6943 -7.6932 -6.7274 -6.7265 -6.4040 -6.4037 -6.1216 -6.1210 -6.0843 -6.0830 -5.9555 -5.9548 -5.5476 -5.5471 -5.1696 -5.1680 -5.0826 -5.0818 -4.8449 -4.8444 -4.5136 -4.5125 -4.3503 -4.3495 -4.2836 -4.2813 -4.1807 -4.1806 -3.9896 -3.9895 -3.6935 -3.6918 -3.6374 -3.6364 -3.4985 -3.4978 -3.1329 -3.1328 -3.0487 -3.0479 -2.8684 -2.8677 -2.4558 -2.4546 -2.3876 -2.3863 -1.2960 -1.2937 -1.2809 -1.2803 -1.1721 -1.1720 -1.1530 -1.1508 -0.9364 -0.9360 -0.5853 -0.5846 -0.4273 -0.4256 0.0328 0.0344 0.3471 0.3487 2.2449 2.2473 k =-0.1572 0.3594-0.1470 ( 53262 PWs) bands (ev): -20.0778 -20.0750 -19.9270 -19.9251 -19.6915 -19.6897 -19.5986 -19.5974 -13.7240 -13.7056 -13.6457 -13.6171 -12.7389 -12.6813 -12.6606 -12.6357 -11.5838 -11.4985 -11.4705 -11.4633 -8.7549 -8.6790 -8.5770 -8.5582 -7.7950 -7.7565 -6.8235 -6.7829 -6.4664 -6.4558 -6.1513 -6.1353 -6.0299 -5.9965 -5.9098 -5.8889 -5.4142 -5.3529 -5.0036 -4.9657 -4.9228 -4.8613 -4.6345 -4.5802 -4.5222 -4.4569 -4.2862 -4.2656 -4.2454 -4.2157 -4.1293 -4.1075 -4.0226 -3.9531 -3.6699 -3.6334 -3.5883 -3.5837 -3.5536 -3.4436 -3.2898 -3.2397 -3.1695 -3.1427 -3.0007 -2.9654 -2.7232 -2.7015 -2.4292 -2.4224 -1.3170 -1.3045 -1.2351 -1.2270 -1.2217 -1.2130 -1.1617 -1.1577 -0.9668 -0.9636 -0.7708 -0.7599 -0.5356 -0.4333 -0.1626 -0.1617 0.2905 0.2982 2.2368 2.2415 k =-0.1687 0.3592 0.4283 ( 53271 PWs) bands (ev): -20.0774 -20.0754 -19.9271 -19.9250 -19.6913 -19.6898 -19.5985 -19.5974 -13.7272 -13.7027 -13.6412 -13.6215 -12.7181 -12.7000 -12.6668 -12.6331 -11.5579 -11.5082 -11.4858 -11.4634 -8.7290 -8.6812 -8.5985 -8.5627 -7.7817 -7.7667 -6.8241 -6.7838 -6.4625 -6.4607 -6.1462 -6.1388 -6.0235 -5.9918 -5.9132 -5.8986 -5.4217 -5.3433 -4.9873 -4.9646 -4.9057 -4.8998 -4.6223 -4.6005 -4.4893 -4.4450 -4.3018 -4.2919 -4.2392 -4.2076 -4.1319 -4.0793 -4.0247 -4.0050 -3.6690 -3.6156 -3.6059 -3.5829 -3.5054 -3.4669 -3.2997 -3.2431 -3.1638 -3.1375 -2.9873 -2.9802 -2.7156 -2.7062 -2.4270 -2.4249 -1.3130 -1.3074 -1.2337 -1.2303 -1.2195 -1.2170 -1.1637 -1.1576 -0.9668 -0.9621 -0.7693 -0.7635 -0.5136 -0.4514 -0.1661 -0.1578 0.2881 0.2987 2.2329 2.2443 k =-0.1630 0.3593 0.1406 ( 53240 PWs) bands (ev): -20.0777 -20.0750 -19.9271 -19.9249 -19.6911 -19.6900 -19.5986 -19.5973 -13.7325 -13.6752 -13.6746 -13.6103 -12.7318 -12.6793 -12.6621 -12.6448 -11.5601 -11.5055 -11.4841 -11.4655 -8.7299 -8.6815 -8.5841 -8.5758 -7.7999 -7.7485 -6.8436 -6.7623 -6.4669 -6.4549 -6.1574 -6.1331 -6.0126 -5.9961 -5.9251 -5.8900 -5.4462 -5.2975 -5.0402 -4.9969 -4.8987 -4.8021 -4.6753 -4.6046 -4.5207 -4.4219 -4.2991 -4.2741 -4.2269 -4.2129 -4.1314 -4.0883 -4.0464 -3.9659 -3.6519 -3.6382 -3.6104 -3.5819 -3.5207 -3.4558 -3.2823 -3.2565 -3.1668 -3.1403 -2.9968 -2.9687 -2.7204 -2.7030 -2.4293 -2.4232 -1.3155 -1.3036 -1.2355 -1.2301 -1.2205 -1.2104 -1.1640 -1.1576 -0.9661 -0.9644 -0.7713 -0.7617 -0.5032 -0.4626 -0.1661 -0.1588 0.2852 0.3037 2.2350 2.2423 k = 0.4833 0.3594-0.1346 ( 53219 PWs) bands (ev): -20.0773 -20.0754 -19.9271 -19.9250 -19.6913 -19.6898 -19.5985 -19.5974 -13.7269 -13.7023 -13.6417 -13.6219 -12.7254 -12.7057 -12.6571 -12.6281 -11.5320 -11.5145 -11.4921 -11.4800 -8.7468 -8.6842 -8.5756 -8.5579 -7.7812 -7.7673 -6.8254 -6.7840 -6.4624 -6.4607 -6.1499 -6.1399 -6.0195 -5.9853 -5.9166 -5.9096 -5.4189 -5.3367 -5.0053 -4.9664 -4.9117 -4.8677 -4.6432 -4.6170 -4.5021 -4.4531 -4.2826 -4.2559 -4.2263 -4.2195 -4.1362 -4.1036 -4.0518 -3.9672 -3.6258 -3.6088 -3.5833 -3.5648 -3.5240 -3.5113 -3.2962 -3.2540 -3.1702 -3.1553 -2.9825 -2.9765 -2.7134 -2.7090 -2.4251 -2.4232 -1.3057 -1.3048 -1.2342 -1.2326 -1.2161 -1.2131 -1.1642 -1.1573 -0.9664 -0.9617 -0.7676 -0.7640 -0.5215 -0.4611 -0.1665 -0.1581 0.2897 0.3002 2.2331 2.2446 highest occupied, lowest unoccupied level (ev): 0.6100 2.2276 ! total energy = -693.89468077 Ry Harris-Foulkes estimate = -693.89468077 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -764.37784141 Ry hartree contribution = 453.13926240 Ry xc contribution = -174.39006941 Ry ewald contribution = -208.26603235 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 9 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00026629 0.00074851 -0.00042597 atom 3 type 3 force = -0.00046744 0.00087683 0.00054290 atom 4 type 2 force = -0.00142575 -0.00035304 0.00009384 atom 5 type 4 force = -0.00002293 0.00029093 0.00005975 atom 6 type 2 force = -0.00030501 0.00033342 -0.00013565 atom 7 type 4 force = -0.00065751 -0.00070873 0.00032319 atom 8 type 4 force = -0.00005326 -0.00033480 0.00077356 atom 9 type 4 force = 0.00031665 -0.00079223 -0.00030070 atom 10 type 2 force = 0.00026431 0.00020015 -0.00022865 atom 11 type 2 force = -0.00054882 0.00013822 0.00004058 atom 12 type 4 force = 0.00072427 -0.00025816 0.00050360 atom 13 type 4 force = 0.00062738 -0.00052924 -0.00024949 atom 14 type 4 force = -0.00007651 -0.00092803 0.00012418 atom 15 type 2 force = 0.00092155 0.00032402 -0.00040730 atom 16 type 3 force = -0.00026629 -0.00074851 0.00042597 atom 17 type 3 force = 0.00046744 -0.00087683 -0.00054290 atom 18 type 2 force = 0.00142575 0.00035304 -0.00009384 atom 19 type 4 force = 0.00002293 -0.00029093 -0.00005975 atom 20 type 2 force = 0.00030501 -0.00033342 0.00013565 atom 21 type 4 force = 0.00065751 0.00070873 -0.00032319 atom 22 type 4 force = 0.00005326 0.00033480 -0.00077356 atom 23 type 4 force = -0.00031665 0.00079223 0.00030070 atom 24 type 2 force = -0.00026431 -0.00020015 0.00022865 atom 25 type 2 force = 0.00054882 -0.00013822 -0.00004058 atom 26 type 4 force = -0.00072427 0.00025816 -0.00050360 atom 27 type 4 force = -0.00062738 0.00052924 0.00024949 atom 28 type 4 force = 0.00007651 0.00092803 -0.00012418 atom 29 type 2 force = -0.00092155 -0.00032402 0.00040730 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = -0.00048999 0.00027031 0.00002795 atom 32 type 3 force = 0.00050787 0.00100514 -0.00026829 atom 33 type 2 force = 0.00005885 -0.00049426 0.00059143 atom 34 type 4 force = 0.00012393 0.00030520 -0.00005758 atom 35 type 2 force = 0.00006237 0.00013391 0.00051630 atom 36 type 4 force = 0.00069178 -0.00054045 -0.00042736 atom 37 type 4 force = 0.00004152 -0.00030956 -0.00080730 atom 38 type 4 force = -0.00035504 -0.00072441 0.00024602 atom 39 type 2 force = 0.00071778 0.00064594 0.00006051 atom 40 type 2 force = 0.00012497 0.00019627 -0.00009228 atom 41 type 4 force = -0.00071324 -0.00034983 -0.00039655 atom 42 type 4 force = -0.00051066 -0.00068668 0.00021544 atom 43 type 4 force = 0.00014217 -0.00087581 -0.00001366 atom 44 type 2 force = -0.00005021 0.00029027 -0.00015995 atom 45 type 3 force = 0.00048999 -0.00027031 -0.00002795 atom 46 type 3 force = -0.00050787 -0.00100514 0.00026829 atom 47 type 2 force = -0.00005885 0.00049426 -0.00059143 atom 48 type 4 force = -0.00012393 -0.00030520 0.00005758 atom 49 type 2 force = -0.00006237 -0.00013391 -0.00051630 atom 50 type 4 force = -0.00069178 0.00054045 0.00042736 atom 51 type 4 force = -0.00004152 0.00030956 0.00080730 atom 52 type 4 force = 0.00035504 0.00072441 -0.00024602 atom 53 type 2 force = -0.00071778 -0.00064594 -0.00006051 atom 54 type 2 force = -0.00012497 -0.00019627 0.00009228 atom 55 type 4 force = 0.00071324 0.00034983 0.00039655 atom 56 type 4 force = 0.00051066 0.00068668 -0.00021544 atom 57 type 4 force = -0.00014217 0.00087581 0.00001366 atom 58 type 2 force = 0.00005021 -0.00029027 0.00015995 Total force = 0.006284 Total SCF correction = 0.000102 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.40 -0.00000125 -0.00000074 0.00000286 -0.18 -0.11 0.42 -0.00000074 0.00000794 0.00000082 -0.11 1.17 0.12 0.00000286 0.00000082 0.00000142 0.42 0.12 0.21 number of scf cycles = 24 number of bfgs steps = 23 enthalpy old = -693.8945819962 Ry enthalpy new = -693.8946807712 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0158000831 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 4148.20663 a.u.^3 ( 614.70079 Ang^3 ) density = 1.41423 g/cm^3 CELL_PARAMETERS (angstrom) 10.741396252 -0.001367080 0.217827019 -0.000600602 4.783519699 0.001207402 -0.227704497 0.002968666 11.958806581 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.780731850 0.961690416 12.095647091 O 0.508930475 0.921170270 10.367070845 C 9.372287621 2.380321482 10.246276426 H 9.000639039 3.188714054 9.620199887 C 0.723169234 2.550710028 8.648000397 H 1.418789215 1.845196963 8.179596693 H 1.317143263 3.361195895 9.097868176 H 0.072653598 3.004895432 7.891499634 C 8.519495922 1.921486572 11.267047505 C 7.192800087 2.617035363 11.470445019 H 7.556660710 3.391926821 0.278690732 H 6.440462664 1.907883883 11.835406662 H 6.845565399 3.108810190 10.553985825 C -0.079653595 1.888744094 9.741702928 O 1.732359302 3.823430869 0.082193912 O 10.004160677 3.863951015 1.810770169 C 1.140803532 2.404799803 1.931564587 H 1.512452114 1.596407230 2.557641116 C 9.789921918 2.234411257 3.529840605 H 9.094301938 2.939924322 3.998244321 H 9.195947889 1.423925390 3.079972827 H 10.440437565 1.780225853 4.286341380 C 1.993595230 2.863634712 0.910793498 C 3.320291066 2.168085922 0.707395984 H 2.956430442 1.393194464 11.899150281 H 4.072628488 2.877237401 0.342434352 H 3.667525754 1.676311095 1.623855178 C 10.592744747 2.896377191 2.436138085 Cu 5.256545581 2.392560642 6.088920501 O 6.992233635 3.345930878 6.177796373 O 4.516183971 3.317033428 7.674754786 C 6.397083967 -0.010279187 8.017594042 H 6.768327273 0.799009243 8.642723943 C 4.304852559 0.158706897 9.397298826 H 3.609962605 4.235431195 9.866552322 H 3.709554065 0.969783529 8.950028745 H 4.956469080 0.611280162 10.153772988 C 7.251835424 4.310595437 7.001075908 C 8.577883067 0.223232385 6.793586691 H 8.439214520 1.000443557 6.026387497 H 9.329759332 4.298075017 6.428843503 H 8.926426974 0.716280152 7.708904476 C 5.106472588 4.281740521 8.302840624 O 3.520857528 1.439190407 6.000044630 O 5.996907182 1.468087857 4.503086228 C 4.116007185 4.795400472 4.160246960 H 3.744763879 3.986112042 3.535117060 C 6.208238604 4.626414388 2.780542188 H 6.903128548 0.549690090 2.311288681 H 6.803537087 3.815337756 3.227812258 H 5.556622073 4.173841123 2.024068025 C 3.261255729 0.474525848 5.176765105 C 1.935208085 4.561888900 5.384254312 H 2.073876632 3.784677728 6.151453506 H 1.183331821 0.487046268 5.748997510 H 1.586664179 4.068841133 4.468936538 C 5.406618575 0.503380764 3.875000389 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.31409, renormalised to 178.00000 total cpu time spent up to now is 8821.4 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 total cpu time spent up to now is 8867.8 secs total energy = -693.88677330 Ry Harris-Foulkes estimate = -692.69239080 Ry estimated scf accuracy < 0.00744570 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.18E-06, avg # of iterations = 4.7 total cpu time spent up to now is 8910.3 secs total energy = -693.89117466 Ry Harris-Foulkes estimate = -693.90491242 Ry estimated scf accuracy < 0.04371909 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.18E-06, avg # of iterations = 4.0 total cpu time spent up to now is 8940.2 secs total energy = -693.89502926 Ry Harris-Foulkes estimate = -693.89552771 Ry estimated scf accuracy < 0.00289713 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.63E-06, avg # of iterations = 1.3 total cpu time spent up to now is 8957.5 secs total energy = -693.89438410 Ry Harris-Foulkes estimate = -693.89511268 Ry estimated scf accuracy < 0.00171603 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.64E-07, avg # of iterations = 3.3 total cpu time spent up to now is 8983.0 secs total energy = -693.89474335 Ry Harris-Foulkes estimate = -693.89474459 Ry estimated scf accuracy < 0.00000701 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.94E-09, avg # of iterations = 5.0 total cpu time spent up to now is 9029.0 secs total energy = -693.89475413 Ry Harris-Foulkes estimate = -693.89475772 Ry estimated scf accuracy < 0.00001619 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.94E-09, avg # of iterations = 3.0 total cpu time spent up to now is 9050.4 secs total energy = -693.89475345 Ry Harris-Foulkes estimate = -693.89475482 Ry estimated scf accuracy < 0.00000504 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.83E-09, avg # of iterations = 3.0 total cpu time spent up to now is 9071.0 secs total energy = -693.89475337 Ry Harris-Foulkes estimate = -693.89475389 Ry estimated scf accuracy < 0.00000109 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.12E-10, avg # of iterations = 4.0 total cpu time spent up to now is 9101.5 secs total energy = -693.89475372 Ry Harris-Foulkes estimate = -693.89475377 Ry estimated scf accuracy < 0.00000016 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 10 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.71E-11, avg # of iterations = 3.1 total cpu time spent up to now is 9123.9 secs total energy = -693.89475373 Ry Harris-Foulkes estimate = -693.89475374 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 11 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.26E-11, avg # of iterations = 3.7 Magnetic moment per site: atom: 1 charge: 8.5654 magn: 0.6245 constr: 0.0000 atom: 2 charge: 3.4721 magn: 0.0639 constr: 0.0000 atom: 3 charge: 3.4700 magn: 0.0640 constr: 0.0000 atom: 4 charge: 0.6304 magn: 0.0013 constr: 0.0000 atom: 5 charge: 0.3844 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6390 magn: 0.0019 constr: 0.0000 atom: 7 charge: 0.4325 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.3981 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4085 magn: 0.0003 constr: 0.0000 atom: 10 charge: 0.6121 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6369 magn: 0.0019 constr: 0.0000 atom: 12 charge: 0.4031 magn: -0.0001 constr: 0.0000 atom: 13 charge: 0.4297 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.4023 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6081 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.4721 magn: 0.0639 constr: 0.0000 atom: 17 charge: 3.4700 magn: 0.0640 constr: 0.0000 atom: 18 charge: 0.6304 magn: 0.0013 constr: 0.0000 atom: 19 charge: 0.3844 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6390 magn: 0.0019 constr: 0.0000 atom: 21 charge: 0.4325 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.3981 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4085 magn: 0.0003 constr: 0.0000 atom: 24 charge: 0.6121 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6369 magn: 0.0019 constr: 0.0000 atom: 26 charge: 0.4031 magn: -0.0001 constr: 0.0000 atom: 27 charge: 0.4297 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.4023 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6081 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5652 magn: 0.6247 constr: 0.0000 atom: 31 charge: 3.4727 magn: 0.0638 constr: 0.0000 atom: 32 charge: 3.4715 magn: 0.0640 constr: 0.0000 atom: 33 charge: 0.6303 magn: 0.0013 constr: 0.0000 atom: 34 charge: 0.3853 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6403 magn: 0.0019 constr: 0.0000 atom: 36 charge: 0.4325 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.3986 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4071 magn: 0.0004 constr: 0.0000 atom: 39 charge: 0.6107 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6367 magn: 0.0019 constr: 0.0000 atom: 41 charge: 0.4028 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4292 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.4015 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6101 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.4727 magn: 0.0638 constr: 0.0000 atom: 46 charge: 3.4715 magn: 0.0640 constr: 0.0000 atom: 47 charge: 0.6303 magn: 0.0013 constr: 0.0000 atom: 48 charge: 0.3853 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6403 magn: 0.0019 constr: 0.0000 atom: 50 charge: 0.4325 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.3986 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4071 magn: 0.0004 constr: 0.0000 atom: 53 charge: 0.6107 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6367 magn: 0.0019 constr: 0.0000 atom: 55 charge: 0.4028 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4292 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.4015 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6101 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 9151.6 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1571 0.3593 0.1466 ( 53262 PWs) bands (ev): -20.2026 -20.2004 -20.0500 -20.0486 -19.8206 -19.8191 -19.7333 -19.7325 -13.7621 -13.7430 -13.6832 -13.6548 -12.7789 -12.7218 -12.7037 -12.6783 -11.6093 -11.5254 -11.4975 -11.4913 -8.7859 -8.7135 -8.6219 -8.6024 -7.9145 -7.8781 -6.9080 -6.8687 -6.5777 -6.5658 -6.5503 -6.5432 -6.0823 -6.0512 -5.9566 -5.9325 -5.4414 -5.3805 -5.0328 -4.9987 -4.9486 -4.8942 -4.6665 -4.6096 -4.5822 -4.5013 -4.3793 -4.3538 -4.3053 -4.2780 -4.1713 -4.1418 -4.0559 -3.9832 -3.8266 -3.7264 -3.6937 -3.6449 -3.6298 -3.4976 -3.3613 -3.3237 -3.2214 -3.1972 -3.1342 -3.1166 -2.7834 -2.7698 -2.7108 -2.7086 -2.5837 -2.5479 -1.6928 -1.6886 -1.6150 -1.6104 -1.4761 -1.4728 -1.4233 -1.4138 -1.0743 -1.0561 -0.7567 -0.6502 -0.2880 -0.2879 0.1567 0.1654 0.5762 0.5868 k = 0.1688 0.3595-0.4281 ( 53271 PWs) bands (ev): -20.2022 -20.2008 -20.0500 -20.0486 -19.8204 -19.8193 -19.7332 -19.7326 -13.7649 -13.7404 -13.6790 -13.6590 -12.7573 -12.7421 -12.7087 -12.6758 -11.5839 -11.5350 -11.5129 -11.4909 -8.7595 -8.7129 -8.6458 -8.6078 -7.9013 -7.8883 -6.9088 -6.8693 -6.5750 -6.5707 -6.5488 -6.5423 -6.0796 -6.0454 -5.9586 -5.9414 -5.4487 -5.3713 -5.0129 -4.9982 -4.9370 -4.9287 -4.6574 -4.6266 -4.5402 -4.4904 -4.3969 -4.3850 -4.3062 -4.2777 -4.1640 -4.1105 -4.0510 -4.0330 -3.8244 -3.7587 -3.6774 -3.6580 -3.5553 -3.5348 -3.3650 -3.3074 -3.2221 -3.2051 -3.1283 -3.1229 -2.7817 -2.7696 -2.7154 -2.7109 -2.5736 -2.5504 -1.6930 -1.6903 -1.6147 -1.6115 -1.4806 -1.4726 -1.4220 -1.4130 -1.0692 -1.0627 -0.7329 -0.6694 -0.2908 -0.2823 0.1534 0.1662 0.5735 0.5873 k = 0.1629 0.3594-0.1407 ( 53240 PWs) bands (ev): -20.2026 -20.2004 -20.0501 -20.0485 -19.8202 -19.8195 -19.7333 -19.7325 -13.7704 -13.7136 -13.7115 -13.6480 -12.7720 -12.7208 -12.7022 -12.6889 -11.5859 -11.5325 -11.5111 -11.4931 -8.7608 -8.7136 -8.6298 -8.6218 -7.9192 -7.8703 -6.9274 -6.8486 -6.5774 -6.5652 -6.5541 -6.5405 -6.0718 -6.0531 -5.9688 -5.9312 -5.4730 -5.3258 -5.0657 -5.0360 -4.9240 -4.8337 -4.7045 -4.6358 -4.5777 -4.4640 -4.3833 -4.3786 -4.2873 -4.2815 -4.1623 -4.1254 -4.0777 -3.9909 -3.8235 -3.7533 -3.6857 -3.6493 -3.6025 -3.4986 -3.3563 -3.3311 -3.2199 -3.1979 -3.1371 -3.1135 -2.7841 -2.7712 -2.7127 -2.7088 -2.5774 -2.5514 -1.6940 -1.6876 -1.6165 -1.6088 -1.4734 -1.4727 -1.4244 -1.4154 -1.0738 -1.0595 -0.7230 -0.6797 -0.2924 -0.2844 0.1526 0.1714 0.5749 0.5858 k = 0.1569-1.0781 0.1470 ( 53194 PWs) bands (ev): -20.1538 -20.1526 -20.0828 -20.0813 -19.7794 -19.7791 -19.7627 -19.7621 -13.7972 -13.7969 -13.6871 -13.6867 -12.7746 -12.7744 -12.7110 -12.7107 -11.5268 -11.5267 -11.4886 -11.4884 -8.6970 -8.6962 -8.5976 -8.5969 -7.8140 -7.8130 -6.8276 -6.8265 -6.5559 -6.5540 -6.4995 -6.4990 -6.1289 -6.1284 -6.0045 -6.0041 -5.5714 -5.5706 -5.1904 -5.1898 -5.0963 -5.0963 -4.8893 -4.8891 -4.5835 -4.5825 -4.4308 -4.4302 -4.3627 -4.3614 -4.2176 -4.2168 -4.0056 -4.0054 -3.7574 -3.7565 -3.7366 -3.7360 -3.5814 -3.5808 -3.1965 -3.1963 -3.1444 -3.1439 -2.9793 -2.9792 -2.6843 -2.6830 -2.6075 -2.6058 -2.4779 -2.4765 -1.7304 -1.7302 -1.5942 -1.5929 -1.4490 -1.4485 -1.3682 -1.3680 -0.9855 -0.9844 -0.6510 -0.6495 -0.0112 -0.0094 0.1866 0.1879 0.5974 0.5991 k = 0.1686-1.0779-0.4278 ( 53170 PWs) bands (ev): -20.1538 -20.1526 -20.0828 -20.0813 -19.7794 -19.7791 -19.7627 -19.7621 -13.7973 -13.7971 -13.6870 -13.6866 -12.7722 -12.7718 -12.7136 -12.7132 -11.5239 -11.5238 -11.4914 -11.4912 -8.6949 -8.6940 -8.5997 -8.5990 -7.8160 -7.8150 -6.8214 -6.8202 -6.5561 -6.5543 -6.4991 -6.4986 -6.1180 -6.1173 -6.0222 -6.0214 -5.5630 -5.5621 -5.1970 -5.1964 -5.1191 -5.1187 -4.8808 -4.8803 -4.5720 -4.5707 -4.4421 -4.4404 -4.3409 -4.3404 -4.1769 -4.1760 -4.0554 -4.0550 -3.7687 -3.7672 -3.7395 -3.7383 -3.5628 -3.5620 -3.1942 -3.1939 -3.1584 -3.1583 -2.9758 -2.9756 -2.6854 -2.6840 -2.5796 -2.5774 -2.5003 -2.4993 -1.7312 -1.7310 -1.5942 -1.5928 -1.4493 -1.4487 -1.3669 -1.3668 -0.9850 -0.9840 -0.6524 -0.6508 -0.0093 -0.0076 0.1817 0.1832 0.6002 0.6019 k = 0.1627-1.0780-0.1404 ( 53228 PWs) bands (ev): -20.1538 -20.1526 -20.0828 -20.0814 -19.7794 -19.7791 -19.7627 -19.7621 -13.7971 -13.7968 -13.6873 -13.6868 -12.7727 -12.7723 -12.7130 -12.7127 -11.5244 -11.5243 -11.4909 -11.4906 -8.6961 -8.6952 -8.5986 -8.5979 -7.8141 -7.8131 -6.8264 -6.8253 -6.5559 -6.5541 -6.4994 -6.4989 -6.1201 -6.1195 -6.0162 -6.0159 -5.5770 -5.5762 -5.1792 -5.1789 -5.0962 -5.0960 -4.8893 -4.8886 -4.5986 -4.5979 -4.4233 -4.4212 -4.3600 -4.3591 -4.1879 -4.1870 -4.0480 -4.0478 -3.7480 -3.7464 -3.7276 -3.7264 -3.5869 -3.5856 -3.1849 -3.1841 -3.1632 -3.1620 -2.9786 -2.9784 -2.6841 -2.6827 -2.5865 -2.5847 -2.4950 -2.4937 -1.7289 -1.7288 -1.5941 -1.5927 -1.4498 -1.4494 -1.3684 -1.3682 -0.9853 -0.9842 -0.6509 -0.6493 -0.0132 -0.0117 0.1882 0.1894 0.5981 0.5997 k =-0.4828 0.3593 0.1345 ( 53219 PWs) bands (ev): -20.2022 -20.2008 -20.0501 -20.0486 -19.8204 -19.8193 -19.7331 -19.7326 -13.7647 -13.7400 -13.6795 -13.6594 -12.7646 -12.7472 -12.6994 -12.6711 -11.5588 -11.5407 -11.5194 -11.5070 -8.7779 -8.7161 -8.6216 -8.6040 -7.9018 -7.8875 -6.9095 -6.8703 -6.5722 -6.5708 -6.5515 -6.5450 -6.0740 -6.0398 -5.9602 -5.9536 -5.4459 -5.3656 -5.0332 -4.9962 -4.9460 -4.9013 -4.6864 -4.6433 -4.5519 -4.5040 -4.3726 -4.3467 -4.2921 -4.2821 -4.1703 -4.1356 -4.0812 -3.9955 -3.7630 -3.7388 -3.6742 -3.6631 -3.5890 -3.5634 -3.3637 -3.3212 -3.2240 -3.2082 -3.1249 -3.1166 -2.7811 -2.7772 -2.7105 -2.7090 -2.5675 -2.5437 -1.6916 -1.6893 -1.6151 -1.6120 -1.4742 -1.4716 -1.4197 -1.4177 -1.0682 -1.0632 -0.7418 -0.6786 -0.2927 -0.2840 0.1540 0.1680 0.5782 0.5899 k =-0.4711 0.3594-0.4403 ( 53244 PWs) bands (ev): -20.2022 -20.2008 -20.0502 -20.0484 -19.8209 -19.8188 -19.7331 -19.7326 -13.7740 -13.7106 -13.7066 -13.6523 -12.7725 -12.7360 -12.7153 -12.6573 -11.5773 -11.5584 -11.4964 -11.4945 -8.8099 -8.6950 -8.6086 -8.6041 -7.9081 -7.8809 -6.9310 -6.8526 -6.5724 -6.5708 -6.5545 -6.5415 -6.0905 -6.0229 -5.9624 -5.9498 -5.4770 -5.3067 -5.0779 -5.0188 -4.9073 -4.8974 -4.6992 -4.6657 -4.5450 -4.4576 -4.3606 -4.3575 -4.3040 -4.2959 -4.1786 -4.1191 -4.1171 -3.9537 -3.7619 -3.7399 -3.6741 -3.6666 -3.6093 -3.5509 -3.3810 -3.2975 -3.2336 -3.2092 -3.1235 -3.1145 -2.7756 -2.7746 -2.7153 -2.7114 -2.5777 -2.5318 -1.6934 -1.6890 -1.6167 -1.6108 -1.4795 -1.4758 -1.4168 -1.4133 -1.0692 -1.0587 -0.7751 -0.6485 -0.2950 -0.2792 0.1487 0.1712 0.5733 0.5947 k =-0.4830-1.0782 0.1348 ( 53184 PWs) bands (ev): -20.1538 -20.1526 -20.0827 -20.0813 -19.7794 -19.7791 -19.7627 -19.7621 -13.7988 -13.7986 -13.6855 -13.6850 -12.7647 -12.7644 -12.7214 -12.7211 -11.5129 -11.5128 -11.5021 -11.5019 -8.6742 -8.6733 -8.6216 -8.6209 -7.8173 -7.8162 -6.8219 -6.8208 -6.5535 -6.5517 -6.4989 -6.4984 -6.1301 -6.1292 -6.0038 -6.0032 -5.5672 -5.5665 -5.1981 -5.1973 -5.0864 -5.0860 -4.9167 -4.9162 -4.5310 -4.5297 -4.4707 -4.4686 -4.3622 -4.3609 -4.1783 -4.1776 -4.0561 -4.0556 -3.7693 -3.7675 -3.7378 -3.7365 -3.5668 -3.5657 -3.1718 -3.1706 -3.1379 -3.1370 -2.9963 -2.9960 -2.6848 -2.6834 -2.5919 -2.5898 -2.5015 -2.5005 -1.7287 -1.7286 -1.5933 -1.5919 -1.4511 -1.4507 -1.3693 -1.3690 -0.9846 -0.9836 -0.6427 -0.6412 -0.0105 -0.0087 0.1883 0.1895 0.5928 0.5946 k =-0.4713-1.0780-0.4399 ( 53192 PWs) bands (ev): -20.1538 -20.1526 -20.0828 -20.0813 -19.7794 -19.7791 -19.7627 -19.7621 -13.7991 -13.7989 -13.6851 -13.6846 -12.7668 -12.7664 -12.7193 -12.7190 -11.5173 -11.5172 -11.4978 -11.4977 -8.6738 -8.6728 -8.6217 -8.6211 -7.8194 -7.8183 -6.8163 -6.8152 -6.5539 -6.5521 -6.4986 -6.4981 -6.1358 -6.1351 -5.9983 -5.9977 -5.5707 -5.5699 -5.1954 -5.1948 -5.1139 -5.1139 -4.8813 -4.8813 -4.5609 -4.5596 -4.4578 -4.4555 -4.3467 -4.3464 -4.2082 -4.2075 -4.0150 -4.0145 -3.8024 -3.8008 -3.7345 -3.7338 -3.5546 -3.5545 -3.1876 -3.1876 -3.1230 -3.1218 -2.9891 -2.9889 -2.6853 -2.6840 -2.6101 -2.6080 -2.4877 -2.4869 -1.7298 -1.7298 -1.5941 -1.5928 -1.4534 -1.4530 -1.3656 -1.3655 -0.9852 -0.9841 -0.6427 -0.6411 -0.0109 -0.0093 0.1864 0.1876 0.5938 0.5954 k =-0.1570 0.3594-0.1468 ( 53262 PWs) bands (ev): -20.2026 -20.2003 -20.0500 -20.0486 -19.8206 -19.8191 -19.7333 -19.7325 -13.7620 -13.7432 -13.6832 -13.6548 -12.7790 -12.7214 -12.7039 -12.6783 -11.6093 -11.5254 -11.4975 -11.4913 -8.7862 -8.7131 -8.6217 -8.6027 -7.9148 -7.8778 -6.9079 -6.8687 -6.5774 -6.5663 -6.5498 -6.5435 -6.0824 -6.0510 -5.9566 -5.9328 -5.4414 -5.3804 -5.0366 -4.9956 -4.9481 -4.8944 -4.6663 -4.6101 -4.5822 -4.5016 -4.3793 -4.3536 -4.3064 -4.2766 -4.1715 -4.1410 -4.0563 -3.9831 -3.8261 -3.7270 -3.6938 -3.6438 -3.6313 -3.4973 -3.3617 -3.3234 -3.2214 -3.1969 -3.1342 -3.1165 -2.7834 -2.7699 -2.7122 -2.7072 -2.5831 -2.5487 -1.6928 -1.6887 -1.6152 -1.6102 -1.4765 -1.4723 -1.4229 -1.4142 -1.0742 -1.0562 -0.7568 -0.6502 -0.2882 -0.2877 0.1567 0.1654 0.5776 0.5854 k =-0.1687 0.3592 0.4279 ( 53271 PWs) bands (ev): -20.2022 -20.2008 -20.0500 -20.0486 -19.8204 -19.8193 -19.7332 -19.7326 -13.7649 -13.7405 -13.6789 -13.6591 -12.7574 -12.7420 -12.7087 -12.6758 -11.5838 -11.5351 -11.5128 -11.4909 -8.7594 -8.7131 -8.6454 -8.6081 -7.9020 -7.8875 -6.9083 -6.8697 -6.5735 -6.5723 -6.5489 -6.5421 -6.0798 -6.0451 -5.9584 -5.9417 -5.4485 -5.3716 -5.0133 -4.9975 -4.9363 -4.9299 -4.6576 -4.6267 -4.5404 -4.4898 -4.3965 -4.3839 -4.3074 -4.2781 -4.1644 -4.1093 -4.0509 -4.0334 -3.8239 -3.7592 -3.6777 -3.6573 -3.5565 -3.5339 -3.3652 -3.3075 -3.2219 -3.2048 -3.1284 -3.1229 -2.7813 -2.7700 -2.7140 -2.7122 -2.5729 -2.5514 -1.6930 -1.6904 -1.6147 -1.6115 -1.4811 -1.4721 -1.4213 -1.4138 -1.0687 -1.0632 -0.7331 -0.6693 -0.2908 -0.2822 0.1542 0.1653 0.5742 0.5867 k =-0.1628 0.3593 0.1406 ( 53240 PWs) bands (ev): -20.2026 -20.2004 -20.0501 -20.0485 -19.8202 -19.8195 -19.7333 -19.7325 -13.7704 -13.7135 -13.7115 -13.6480 -12.7719 -12.7207 -12.7024 -12.6888 -11.5860 -11.5324 -11.5112 -11.4930 -8.7615 -8.7127 -8.6301 -8.6218 -7.9194 -7.8701 -6.9271 -6.8490 -6.5771 -6.5652 -6.5542 -6.5405 -6.0721 -6.0528 -5.9684 -5.9314 -5.4727 -5.3260 -5.0680 -5.0338 -4.9233 -4.8344 -4.7046 -4.6365 -4.5778 -4.4645 -4.3823 -4.3776 -4.2866 -4.2833 -4.1621 -4.1249 -4.0774 -3.9910 -3.8229 -3.7541 -3.6850 -3.6509 -3.6010 -3.4992 -3.3565 -3.3309 -3.2203 -3.1973 -3.1371 -3.1136 -2.7844 -2.7710 -2.7132 -2.7081 -2.5757 -2.5532 -1.6940 -1.6876 -1.6166 -1.6087 -1.4732 -1.4729 -1.4245 -1.4154 -1.0735 -1.0598 -0.7233 -0.6795 -0.2924 -0.2844 0.1525 0.1715 0.5756 0.5852 k = 0.4829 0.3595-0.1346 ( 53219 PWs) bands (ev): -20.2022 -20.2008 -20.0501 -20.0486 -19.8204 -19.8193 -19.7331 -19.7326 -13.7646 -13.7401 -13.6795 -13.6595 -12.7648 -12.7469 -12.6994 -12.6711 -11.5588 -11.5407 -11.5194 -11.5070 -8.7784 -8.7153 -8.6223 -8.6036 -7.9014 -7.8879 -6.9097 -6.8700 -6.5724 -6.5706 -6.5516 -6.5449 -6.0738 -6.0400 -5.9607 -5.9532 -5.4461 -5.3655 -5.0305 -4.9985 -4.9488 -4.8986 -4.6854 -4.6443 -4.5525 -4.5036 -4.3726 -4.3469 -4.2907 -4.2833 -4.1695 -4.1367 -4.0806 -3.9958 -3.7628 -3.7391 -3.6739 -3.6641 -3.5882 -3.5634 -3.3644 -3.3206 -3.2238 -3.2087 -3.1243 -3.1170 -2.7814 -2.7770 -2.7120 -2.7075 -2.5673 -2.5439 -1.6916 -1.6893 -1.6151 -1.6120 -1.4738 -1.4719 -1.4203 -1.4172 -1.0685 -1.0630 -0.7417 -0.6788 -0.2928 -0.2839 0.1550 0.1669 0.5785 0.5896 ------ SPIN DOWN ---------- k = 0.1571 0.3593 0.1466 ( 53262 PWs) bands (ev): -20.0882 -20.0858 -19.9370 -19.9357 -19.7012 -19.6996 -19.6081 -19.6074 -13.7333 -13.7146 -13.6549 -13.6265 -12.7483 -12.6923 -12.6705 -12.6463 -11.5936 -11.5093 -11.4814 -11.4746 -8.7642 -8.6894 -8.5874 -8.5681 -7.8067 -7.7691 -6.8330 -6.7921 -6.4774 -6.4669 -6.1626 -6.1472 -6.0381 -6.0056 -5.9185 -5.8972 -5.4251 -5.3640 -5.0128 -4.9786 -4.9366 -4.8735 -4.6459 -4.5903 -4.5329 -4.4688 -4.2966 -4.2743 -4.2517 -4.2267 -4.1431 -4.1194 -4.0353 -3.9676 -3.6819 -3.6451 -3.6011 -3.5922 -3.5672 -3.4577 -3.3004 -3.2518 -3.1818 -3.1552 -3.0121 -2.9773 -2.7331 -2.7113 -2.4414 -2.4346 -1.3282 -1.3133 -1.2448 -1.2365 -1.2318 -1.2233 -1.1693 -1.1676 -0.9769 -0.9732 -0.7787 -0.7681 -0.5460 -0.4440 -0.1714 -0.1712 0.2799 0.2876 2.2290 2.2370 k = 0.1688 0.3595-0.4281 ( 53271 PWs) bands (ev): -20.0877 -20.0863 -19.9371 -19.9356 -19.7010 -19.6998 -19.6080 -19.6075 -13.7363 -13.7117 -13.6506 -13.6308 -12.7277 -12.7102 -12.6771 -12.6437 -11.5681 -11.5187 -11.4969 -11.4746 -8.7389 -8.6913 -8.6089 -8.5722 -7.7933 -7.7796 -6.8339 -6.7927 -6.4738 -6.4715 -6.1585 -6.1496 -6.0318 -6.0011 -5.9219 -5.9068 -5.4324 -5.3545 -4.9989 -4.9769 -4.9190 -4.9105 -4.6334 -4.6113 -4.4992 -4.4582 -4.3112 -4.3009 -4.2466 -4.2181 -4.1441 -4.0920 -4.0379 -4.0185 -3.6814 -3.6261 -3.6168 -3.5954 -3.5184 -3.4812 -3.3102 -3.2550 -3.1758 -3.1505 -2.9989 -2.9918 -2.7260 -2.7156 -2.4390 -2.4373 -1.3247 -1.3155 -1.2427 -1.2403 -1.2295 -1.2278 -1.1728 -1.1658 -0.9769 -0.9718 -0.7767 -0.7722 -0.5238 -0.4623 -0.1747 -0.1673 0.2771 0.2885 2.2265 2.2385 k = 0.1629 0.3594-0.1407 ( 53240 PWs) bands (ev): -20.0881 -20.0859 -19.9372 -19.9355 -19.7007 -19.7001 -19.6081 -19.6074 -13.7416 -13.6847 -13.6835 -13.6197 -12.7414 -12.6895 -12.6725 -12.6553 -11.5701 -11.5163 -11.4950 -11.4767 -8.7390 -8.6929 -8.5942 -8.5852 -7.8118 -7.7609 -6.8534 -6.7711 -6.4780 -6.4660 -6.1692 -6.1443 -6.0210 -6.0054 -5.9338 -5.8983 -5.4570 -5.3091 -5.0500 -5.0094 -4.9117 -4.8150 -4.6875 -4.6138 -4.5299 -4.4343 -4.3085 -4.2853 -4.2367 -4.2193 -4.1427 -4.1027 -4.0596 -3.9796 -3.6652 -3.6501 -3.6200 -3.5929 -3.5345 -3.4694 -3.2929 -3.2687 -3.1786 -3.1532 -3.0083 -2.9806 -2.7302 -2.7130 -2.4415 -2.4354 -1.3270 -1.3120 -1.2455 -1.2391 -1.2304 -1.2213 -1.1716 -1.1674 -0.9761 -0.9741 -0.7789 -0.7701 -0.5135 -0.4734 -0.1750 -0.1681 0.2750 0.2927 2.2285 2.2365 k = 0.1569-1.0781 0.1470 ( 53194 PWs) bands (ev): -20.0380 -20.0368 -19.9705 -19.9690 -19.6592 -19.6589 -19.6379 -19.6373 -13.7693 -13.7690 -13.6593 -13.6589 -12.7465 -12.7462 -12.6772 -12.6769 -11.5110 -11.5109 -11.4722 -11.4720 -8.6768 -8.6760 -8.5616 -8.5607 -7.7024 -7.7015 -6.7492 -6.7482 -6.4170 -6.4165 -6.1383 -6.1372 -6.0859 -6.0852 -5.9692 -5.9687 -5.5569 -5.5561 -5.1734 -5.1727 -5.0731 -5.0729 -4.8645 -4.8643 -4.5421 -4.5411 -4.3350 -4.3343 -4.3137 -4.3113 -4.2038 -4.2030 -3.9933 -3.9930 -3.6983 -3.6964 -3.6236 -3.6226 -3.5170 -3.5167 -3.1618 -3.1615 -3.0829 -3.0823 -2.8669 -2.8666 -2.4626 -2.4616 -2.4026 -2.4010 -1.3028 -1.3006 -1.2874 -1.2849 -1.1832 -1.1829 -1.1596 -1.1574 -0.9457 -0.9452 -0.5950 -0.5943 -0.4451 -0.4435 0.0203 0.0221 0.3394 0.3411 2.2389 2.2414 k = 0.1686-1.0779-0.4278 ( 53170 PWs) bands (ev): -20.0380 -20.0368 -19.9705 -19.9690 -19.6592 -19.6589 -19.6379 -19.6373 -13.7694 -13.7692 -13.6593 -13.6588 -12.7441 -12.7438 -12.6798 -12.6794 -11.5080 -11.5079 -11.4751 -11.4748 -8.6748 -8.6740 -8.5636 -8.5627 -7.7046 -7.7037 -6.7427 -6.7416 -6.4165 -6.4160 -6.1383 -6.1371 -6.0734 -6.0726 -5.9893 -5.9885 -5.5505 -5.5496 -5.1802 -5.1796 -5.0899 -5.0896 -4.8564 -4.8559 -4.5408 -4.5394 -4.3427 -4.3399 -4.2881 -4.2868 -4.1632 -4.1623 -4.0452 -4.0449 -3.7035 -3.7021 -3.6039 -3.6033 -3.5273 -3.5265 -3.1541 -3.1536 -3.1013 -3.1004 -2.8569 -2.8565 -2.4627 -2.4617 -2.4029 -2.4014 -1.3225 -1.3200 -1.2672 -1.2649 -1.1836 -1.1833 -1.1598 -1.1575 -0.9454 -0.9448 -0.5944 -0.5937 -0.4465 -0.4448 0.0218 0.0236 0.3369 0.3386 2.2399 2.2423 k = 0.1627-1.0780-0.1404 ( 53228 PWs) bands (ev): -20.0380 -20.0368 -19.9705 -19.9690 -19.6592 -19.6589 -19.6379 -19.6373 -13.7692 -13.7689 -13.6595 -13.6591 -12.7446 -12.7443 -12.6792 -12.6788 -11.5086 -11.5084 -11.4746 -11.4743 -8.6761 -8.6753 -8.5625 -8.5616 -7.7026 -7.7016 -6.7479 -6.7468 -6.4168 -6.4164 -6.1380 -6.1368 -6.0751 -6.0747 -5.9830 -5.9826 -5.5630 -5.5622 -5.1619 -5.1615 -5.0746 -5.0745 -4.8625 -4.8619 -4.5519 -4.5510 -4.3451 -4.3417 -4.2985 -4.2960 -4.1741 -4.1732 -4.0365 -4.0363 -3.6972 -3.6954 -3.5851 -3.5848 -3.5435 -3.5428 -3.1560 -3.1553 -3.0929 -3.0917 -2.8639 -2.8637 -2.4616 -2.4607 -2.4027 -2.4011 -1.3143 -1.3118 -1.2739 -1.2715 -1.1857 -1.1854 -1.1596 -1.1574 -0.9457 -0.9452 -0.5950 -0.5943 -0.4444 -0.4428 0.0193 0.0209 0.3399 0.3415 2.2396 2.2420 k =-0.4828 0.3593 0.1345 ( 53219 PWs) bands (ev): -20.0877 -20.0863 -19.9371 -19.9356 -19.7010 -19.6998 -19.6080 -19.6075 -13.7361 -13.7113 -13.6511 -13.6311 -12.7348 -12.7160 -12.6674 -12.6388 -11.5425 -11.5250 -11.5031 -11.4910 -8.7561 -8.6951 -8.5845 -8.5689 -7.7939 -7.7789 -6.8346 -6.7935 -6.4736 -6.4716 -6.1608 -6.1522 -6.0281 -5.9944 -5.9245 -5.9183 -5.4293 -5.3481 -5.0185 -4.9774 -4.9226 -4.8817 -4.6552 -4.6265 -4.5114 -4.4661 -4.2919 -4.2642 -4.2380 -4.2271 -4.1491 -4.1148 -4.0649 -3.9811 -3.6363 -3.6177 -3.5964 -3.5797 -3.5377 -3.5250 -3.3067 -3.2657 -3.1826 -3.1669 -2.9940 -2.9885 -2.7229 -2.7193 -2.4371 -2.4356 -1.3167 -1.3135 -1.2445 -1.2418 -1.2262 -1.2235 -1.1724 -1.1666 -0.9764 -0.9714 -0.7760 -0.7717 -0.5321 -0.4716 -0.1750 -0.1678 0.2784 0.2904 2.2266 2.2389 k =-0.4711 0.3594-0.4403 ( 53244 PWs) bands (ev): -20.0877 -20.0862 -19.9373 -19.9354 -19.7015 -19.6993 -19.6080 -19.6075 -13.7454 -13.6816 -13.6785 -13.6241 -12.7433 -12.7030 -12.6844 -12.6249 -11.5612 -11.5429 -11.4799 -11.4783 -8.7880 -8.6732 -8.5727 -8.5691 -7.8004 -7.7719 -6.8571 -6.7749 -6.4748 -6.4713 -6.1629 -6.1495 -6.0419 -5.9770 -5.9269 -5.9166 -5.4611 -5.2889 -5.0627 -4.9960 -4.8927 -4.8740 -4.6719 -4.6397 -4.5083 -4.4300 -4.2757 -4.2582 -4.2514 -4.2487 -4.1548 -4.1030 -4.1013 -3.9368 -3.6367 -3.6335 -3.6002 -3.5952 -3.5312 -3.5109 -3.3239 -3.2436 -3.1885 -3.1636 -2.9968 -2.9862 -2.7248 -2.7169 -2.4370 -2.4350 -1.3182 -1.3155 -1.2424 -1.2394 -1.2315 -1.2259 -1.1745 -1.1620 -0.9780 -0.9685 -0.7769 -0.7699 -0.5619 -0.4419 -0.1784 -0.1642 0.2731 0.2945 2.2216 2.2445 k =-0.4830-1.0782 0.1348 ( 53184 PWs) bands (ev): -20.0380 -20.0368 -19.9705 -19.9690 -19.6592 -19.6589 -19.6379 -19.6373 -13.7709 -13.7707 -13.6577 -13.6572 -12.7366 -12.7362 -12.6877 -12.6874 -11.4969 -11.4968 -11.4859 -11.4857 -8.6543 -8.6533 -8.5855 -8.5847 -7.7057 -7.7047 -6.7439 -6.7428 -6.4163 -6.4158 -6.1327 -6.1317 -6.0848 -6.0839 -5.9708 -5.9703 -5.5542 -5.5535 -5.1821 -5.1813 -5.0658 -5.0654 -4.8919 -4.8913 -4.4985 -4.4973 -4.3768 -4.3737 -4.3017 -4.2992 -4.1594 -4.1587 -4.0446 -4.0442 -3.7034 -3.7017 -3.6168 -3.6160 -3.5314 -3.5303 -3.1329 -3.1326 -3.0699 -3.0689 -2.8833 -2.8830 -2.4624 -2.4614 -2.4019 -2.4004 -1.3124 -1.3097 -1.2836 -1.2816 -1.1860 -1.1857 -1.1601 -1.1577 -0.9463 -0.9458 -0.5943 -0.5935 -0.4379 -0.4364 0.0210 0.0229 0.3399 0.3415 2.2389 2.2414 k =-0.4713-1.0780-0.4399 ( 53192 PWs) bands (ev): -20.0380 -20.0368 -19.9705 -19.9690 -19.6592 -19.6589 -19.6379 -19.6373 -13.7712 -13.7710 -13.6573 -13.6568 -12.7384 -12.7381 -12.6858 -12.6856 -11.5014 -11.5013 -11.4815 -11.4814 -8.6536 -8.6526 -8.5859 -8.5851 -7.7079 -7.7069 -6.7378 -6.7367 -6.4162 -6.4158 -6.1336 -6.1330 -6.0921 -6.0908 -5.9638 -5.9631 -5.5577 -5.5570 -5.1798 -5.1793 -5.0934 -5.0934 -4.8536 -4.8535 -4.5270 -4.5256 -4.3597 -4.3566 -4.2941 -4.2928 -4.1931 -4.1923 -4.0032 -4.0027 -3.7028 -3.7012 -3.6504 -3.6496 -3.5118 -3.5116 -3.1447 -3.1444 -3.0611 -3.0604 -2.8798 -2.8795 -2.4660 -2.4651 -2.4000 -2.3985 -1.3059 -1.3036 -1.2912 -1.2905 -1.1826 -1.1824 -1.1615 -1.1592 -0.9463 -0.9459 -0.5945 -0.5938 -0.4372 -0.4357 0.0214 0.0230 0.3380 0.3396 2.2386 2.2410 k =-0.1570 0.3594-0.1468 ( 53262 PWs) bands (ev): -20.0882 -20.0858 -19.9370 -19.9357 -19.7012 -19.6996 -19.6081 -19.6074 -13.7332 -13.7147 -13.6549 -13.6265 -12.7484 -12.6918 -12.6708 -12.6463 -11.5937 -11.5093 -11.4814 -11.4746 -8.7645 -8.6890 -8.5871 -8.5686 -7.8070 -7.7688 -6.8330 -6.7921 -6.4773 -6.4670 -6.1627 -6.1470 -6.0383 -6.0054 -5.9184 -5.8975 -5.4250 -5.3640 -5.0163 -4.9758 -4.9359 -4.8736 -4.6456 -4.5908 -4.5330 -4.4690 -4.2967 -4.2743 -4.2526 -4.2251 -4.1433 -4.1187 -4.0359 -3.9674 -3.6816 -3.6451 -3.5988 -3.5949 -3.5674 -3.4576 -3.3008 -3.2516 -3.1819 -3.1550 -3.0122 -2.9773 -2.7330 -2.7114 -2.4415 -2.4345 -1.3268 -1.3143 -1.2447 -1.2369 -1.2316 -1.2236 -1.1704 -1.1663 -0.9766 -0.9735 -0.7788 -0.7680 -0.5461 -0.4441 -0.1718 -0.1706 0.2799 0.2875 2.2307 2.2353 k =-0.1687 0.3592 0.4279 ( 53271 PWs) bands (ev): -20.0877 -20.0863 -19.9371 -19.9356 -19.7010 -19.6998 -19.6080 -19.6075 -13.7363 -13.7119 -13.6505 -13.6308 -12.7277 -12.7101 -12.6772 -12.6437 -11.5680 -11.5188 -11.4968 -11.4746 -8.7389 -8.6915 -8.6083 -8.5727 -7.7939 -7.7789 -6.8335 -6.7931 -6.4736 -6.4717 -6.1576 -6.1505 -6.0320 -6.0008 -5.9217 -5.9071 -5.4323 -5.3546 -4.9992 -4.9763 -4.9168 -4.9133 -4.6334 -4.6115 -4.4995 -4.4578 -4.3117 -4.2993 -4.2472 -4.2188 -4.1445 -4.0909 -4.0378 -4.0189 -3.6812 -3.6255 -3.6168 -3.5957 -3.5194 -3.4805 -3.3105 -3.2552 -3.1761 -3.1499 -2.9989 -2.9919 -2.7255 -2.7161 -2.4393 -2.4370 -1.3228 -1.3172 -1.2432 -1.2399 -1.2299 -1.2275 -1.1723 -1.1663 -0.9767 -0.9720 -0.7773 -0.7715 -0.5241 -0.4620 -0.1750 -0.1669 0.2776 0.2880 2.2269 2.2381 k =-0.1628 0.3593 0.1406 ( 53240 PWs) bands (ev): -20.0881 -20.0859 -19.9372 -19.9355 -19.7007 -19.7001 -19.6081 -19.6073 -13.7416 -13.6847 -13.6835 -13.6197 -12.7414 -12.6894 -12.6728 -12.6551 -11.5701 -11.5162 -11.4952 -11.4767 -8.7396 -8.6920 -8.5943 -8.5854 -7.8120 -7.7607 -6.8531 -6.7715 -6.4779 -6.4659 -6.1687 -6.1449 -6.0212 -6.0052 -5.9335 -5.8985 -5.4567 -5.3093 -5.0520 -5.0076 -4.9110 -4.8156 -4.6875 -4.6145 -4.5300 -4.4347 -4.3092 -4.2832 -4.2364 -4.2203 -4.1425 -4.1024 -4.0594 -3.9797 -3.6650 -3.6492 -3.6219 -3.5919 -3.5341 -3.4701 -3.2934 -3.2683 -3.1789 -3.1528 -3.0084 -2.9805 -2.7302 -2.7130 -2.4415 -2.4354 -1.3252 -1.3135 -1.2452 -1.2399 -1.2304 -1.2210 -1.1726 -1.1663 -0.9760 -0.9743 -0.7793 -0.7698 -0.5136 -0.4734 -0.1749 -0.1682 0.2747 0.2929 2.2289 2.2362 k = 0.4829 0.3595-0.1346 ( 53219 PWs) bands (ev): -20.0877 -20.0863 -19.9371 -19.9356 -19.7010 -19.6998 -19.6080 -19.6075 -13.7360 -13.7115 -13.6510 -13.6312 -12.7351 -12.7157 -12.6674 -12.6388 -11.5426 -11.5250 -11.5030 -11.4909 -8.7565 -8.6944 -8.5854 -8.5684 -7.7935 -7.7793 -6.8348 -6.7932 -6.4735 -6.4717 -6.1613 -6.1515 -6.0280 -5.9945 -5.9251 -5.9179 -5.4296 -5.3479 -5.0161 -4.9794 -4.9252 -4.8792 -4.6543 -4.6273 -4.5121 -4.4655 -4.2912 -4.2654 -4.2371 -4.2275 -4.1483 -4.1159 -4.0644 -3.9813 -3.6376 -3.6182 -3.5962 -3.5778 -3.5380 -3.5250 -3.3070 -3.2655 -3.1821 -3.1675 -2.9941 -2.9883 -2.7232 -2.7190 -2.4374 -2.4353 -1.3154 -1.3148 -1.2438 -1.2424 -1.2263 -1.2236 -1.1729 -1.1660 -0.9762 -0.9716 -0.7756 -0.7721 -0.5318 -0.4719 -0.1755 -0.1673 0.2792 0.2896 2.2270 2.2385 highest occupied, lowest unoccupied level (ev): 0.6019 2.2216 ! total energy = -693.89475374 Ry Harris-Foulkes estimate = -693.89475374 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -766.86038316 Ry hartree contribution = 454.31059725 Ry xc contribution = -174.38734621 Ry ewald contribution = -206.95762161 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00012962 0.00067188 -0.00006462 atom 3 type 3 force = 0.00003727 0.00125936 -0.00019811 atom 4 type 2 force = -0.00003759 -0.00024646 -0.00145716 atom 5 type 4 force = -0.00009149 0.00079814 0.00001731 atom 6 type 2 force = 0.00022792 0.00016528 0.00051236 atom 7 type 4 force = -0.00090967 -0.00029223 0.00043938 atom 8 type 4 force = -0.00010055 -0.00054300 0.00024531 atom 9 type 4 force = 0.00025184 -0.00077220 -0.00035408 atom 10 type 2 force = -0.00062274 0.00004860 0.00011853 atom 11 type 2 force = 0.00069117 0.00012086 0.00066848 atom 12 type 4 force = 0.00022541 -0.00055014 0.00013220 atom 13 type 4 force = 0.00052599 -0.00040228 -0.00027352 atom 14 type 4 force = -0.00015339 -0.00095857 0.00009656 atom 15 type 2 force = -0.00041163 0.00003231 0.00043997 atom 16 type 3 force = 0.00012962 -0.00067188 0.00006462 atom 17 type 3 force = -0.00003727 -0.00125936 0.00019811 atom 18 type 2 force = 0.00003759 0.00024646 0.00145716 atom 19 type 4 force = 0.00009149 -0.00079814 -0.00001731 atom 20 type 2 force = -0.00022792 -0.00016528 -0.00051236 atom 21 type 4 force = 0.00090967 0.00029223 -0.00043938 atom 22 type 4 force = 0.00010055 0.00054300 -0.00024531 atom 23 type 4 force = -0.00025184 0.00077220 0.00035408 atom 24 type 2 force = 0.00062274 -0.00004860 -0.00011853 atom 25 type 2 force = -0.00069117 -0.00012086 -0.00066848 atom 26 type 4 force = -0.00022541 0.00055014 -0.00013220 atom 27 type 4 force = -0.00052599 0.00040228 0.00027352 atom 28 type 4 force = 0.00015339 0.00095857 -0.00009656 atom 29 type 2 force = 0.00041163 -0.00003231 -0.00043997 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = 0.00034709 0.00085191 0.00009761 atom 32 type 3 force = -0.00013952 0.00086487 0.00001857 atom 33 type 2 force = 0.00114899 -0.00032637 0.00070398 atom 34 type 4 force = 0.00003993 0.00079636 0.00004566 atom 35 type 2 force = -0.00006452 0.00021118 -0.00081691 atom 36 type 4 force = 0.00071181 -0.00040726 -0.00035744 atom 37 type 4 force = 0.00019272 -0.00066416 -0.00021180 atom 38 type 4 force = -0.00027122 -0.00069747 0.00037891 atom 39 type 2 force = -0.00023390 0.00000727 0.00026455 atom 40 type 2 force = -0.00028758 0.00003141 -0.00065739 atom 41 type 4 force = -0.00025263 -0.00051040 -0.00014574 atom 42 type 4 force = -0.00065343 -0.00030549 0.00034473 atom 43 type 4 force = 0.00013573 -0.00096149 -0.00010560 atom 44 type 2 force = -0.00013897 0.00026615 0.00020289 atom 45 type 3 force = -0.00034709 -0.00085191 -0.00009761 atom 46 type 3 force = 0.00013952 -0.00086487 -0.00001857 atom 47 type 2 force = -0.00114899 0.00032637 -0.00070398 atom 48 type 4 force = -0.00003993 -0.00079636 -0.00004566 atom 49 type 2 force = 0.00006452 -0.00021118 0.00081691 atom 50 type 4 force = -0.00071181 0.00040726 0.00035744 atom 51 type 4 force = -0.00019272 0.00066416 0.00021180 atom 52 type 4 force = 0.00027122 0.00069747 -0.00037891 atom 53 type 2 force = 0.00023390 -0.00000727 -0.00026455 atom 54 type 2 force = 0.00028758 -0.00003141 0.00065739 atom 55 type 4 force = 0.00025263 0.00051040 0.00014574 atom 56 type 4 force = 0.00065343 0.00030549 -0.00034473 atom 57 type 4 force = -0.00013573 0.00096149 0.00010560 atom 58 type 2 force = 0.00013897 -0.00026615 -0.00020289 Total force = 0.006436 Total SCF correction = 0.000089 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.29 -0.00000240 0.00000088 0.00000190 -0.35 0.13 0.28 0.00000088 0.00000737 -0.00000031 0.13 1.08 -0.05 0.00000190 -0.00000031 0.00000085 0.28 -0.05 0.12 number of scf cycles = 25 number of bfgs steps = 24 enthalpy old = -693.8946807712 Ry enthalpy new = -693.8947537374 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0145831860 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 4157.28128 a.u.^3 ( 616.04552 Ang^3 ) density = 1.41114 g/cm^3 CELL_PARAMETERS (angstrom) 10.751873576 -0.001298014 0.222967431 -0.000567094 4.784532775 0.001246412 -0.222616795 0.003054981 11.970759382 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.796653626 0.962012366 12.112925433 O 0.513083610 0.922212596 10.379955829 C 9.385266338 2.376888460 10.260021334 H 9.011543402 3.182433682 9.631792201 C 0.727018351 2.549645493 8.658688715 H 1.422550938 1.843533364 8.190895742 H 1.319719252 3.359271749 9.111433575 H 0.077143658 3.003933465 7.901477922 C 8.533241136 1.919891349 11.282624115 C 7.207069446 2.615764589 11.486503790 H 7.568750858 3.390142952 0.282419137 H 6.455164086 1.906027974 11.851918546 H 6.859202095 3.107075403 10.569640847 C -0.076377853 1.887313462 9.752221077 O 1.732036062 3.824277376 0.082047793 O 10.015606079 3.864077145 1.815017407 C 1.143423350 2.409401281 1.934951902 H 1.517146286 1.603856059 2.563181024 C 9.801671337 2.236644248 3.536284510 H 9.106138751 2.942756377 4.004077494 H 9.208970436 1.427017993 3.083539650 H 10.451546040 1.782356276 4.293495314 C 1.995448552 2.866398393 0.912349111 C 3.321620242 2.170525152 0.708469435 H 2.959938831 1.396146789 11.912554098 H 4.073525602 2.880261768 0.343054690 H 3.669487593 1.679214338 1.625332378 C 10.605067541 2.898976280 2.442752159 Cu 5.264344849 2.393144871 6.097486613 O 6.999885144 3.346512554 6.186485675 O 4.524827198 3.318518575 7.682338850 C 6.407784673 -0.014237373 8.029227421 H 6.780737892 0.792194002 8.656810425 C 4.313880506 0.157149439 9.406929042 H 3.618973837 4.234192506 9.875681033 H 3.719838226 0.967340454 8.956929929 H 4.964767707 0.609894807 10.164222271 C 7.261267630 4.309375734 7.011424305 C 8.587150829 0.221354430 6.803197183 H 8.445369247 0.998150383 6.036337112 H 9.338398401 4.296713131 6.437988036 H 8.936273996 0.714038009 7.718854093 C 5.115872340 4.280923967 8.312991903 O 3.528804555 1.439777188 6.008487550 O 6.003862490 1.467771166 4.512634386 C 4.120905015 4.800527114 4.165745804 H 3.747951796 3.994095739 3.538162801 C 6.214809193 4.629140303 2.788044194 H 6.909715852 0.552097235 2.319292192 H 6.808851462 3.818949288 3.238043297 H 5.563921981 4.176394935 2.030750965 C 3.267422058 0.476914008 5.183548931 C 1.941538859 4.564935311 5.391776042 H 2.083320442 3.788139358 6.158636114 H 1.190291287 0.489576610 5.756985199 H 1.592415692 4.072251732 4.476119143 C 5.412817359 0.505365774 3.881981333 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.35798, renormalised to 178.00000 total cpu time spent up to now is 9171.9 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 total cpu time spent up to now is 9219.4 secs total energy = -693.88420564 Ry Harris-Foulkes estimate = -692.52013905 Ry estimated scf accuracy < 0.00990342 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.56E-06, avg # of iterations = 4.6 total cpu time spent up to now is 9262.2 secs total energy = -693.89006251 Ry Harris-Foulkes estimate = -693.90832964 Ry estimated scf accuracy < 0.05802925 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.32 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.56E-06, avg # of iterations = 4.0 total cpu time spent up to now is 9292.2 secs total energy = -693.89521531 Ry Harris-Foulkes estimate = -693.89585510 Ry estimated scf accuracy < 0.00382089 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.15E-06, avg # of iterations = 1.3 total cpu time spent up to now is 9309.6 secs total energy = -693.89435636 Ry Harris-Foulkes estimate = -693.89532081 Ry estimated scf accuracy < 0.00230410 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 3.1 total cpu time spent up to now is 9334.7 secs total energy = -693.89481638 Ry Harris-Foulkes estimate = -693.89481775 Ry estimated scf accuracy < 0.00000632 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.55E-09, avg # of iterations = 5.0 total cpu time spent up to now is 9380.4 secs total energy = -693.89483161 Ry Harris-Foulkes estimate = -693.89483651 Ry estimated scf accuracy < 0.00002136 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.55E-09, avg # of iterations = 3.0 total cpu time spent up to now is 9404.1 secs total energy = -693.89483096 Ry Harris-Foulkes estimate = -693.89483256 Ry estimated scf accuracy < 0.00000614 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.45E-09, avg # of iterations = 3.0 total cpu time spent up to now is 9424.5 secs total energy = -693.89483065 Ry Harris-Foulkes estimate = -693.89483141 Ry estimated scf accuracy < 0.00000162 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.12E-10, avg # of iterations = 4.0 total cpu time spent up to now is 9454.6 secs total energy = -693.89483114 Ry Harris-Foulkes estimate = -693.89483119 Ry estimated scf accuracy < 0.00000018 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 10 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 3.0 total cpu time spent up to now is 9477.1 secs total energy = -693.89483115 Ry Harris-Foulkes estimate = -693.89483116 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 11 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.34E-11, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 8.5685 magn: 0.6246 constr: 0.0000 atom: 2 charge: 3.4758 magn: 0.0639 constr: 0.0000 atom: 3 charge: 3.4744 magn: 0.0639 constr: 0.0000 atom: 4 charge: 0.6307 magn: 0.0013 constr: 0.0000 atom: 5 charge: 0.3817 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6399 magn: 0.0019 constr: 0.0000 atom: 7 charge: 0.4327 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.3970 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4078 magn: 0.0004 constr: 0.0000 atom: 10 charge: 0.6131 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6377 magn: 0.0018 constr: 0.0000 atom: 12 charge: 0.4023 magn: -0.0001 constr: 0.0000 atom: 13 charge: 0.4295 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.4009 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6090 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.4758 magn: 0.0639 constr: 0.0000 atom: 17 charge: 3.4744 magn: 0.0639 constr: 0.0000 atom: 18 charge: 0.6307 magn: 0.0013 constr: 0.0000 atom: 19 charge: 0.3817 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6399 magn: 0.0019 constr: 0.0000 atom: 21 charge: 0.4327 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.3970 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4078 magn: 0.0004 constr: 0.0000 atom: 24 charge: 0.6131 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6377 magn: 0.0018 constr: 0.0000 atom: 26 charge: 0.4023 magn: -0.0001 constr: 0.0000 atom: 27 charge: 0.4295 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.4009 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6090 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5682 magn: 0.6247 constr: 0.0000 atom: 31 charge: 3.4765 magn: 0.0639 constr: 0.0000 atom: 32 charge: 3.4756 magn: 0.0640 constr: 0.0000 atom: 33 charge: 0.6306 magn: 0.0013 constr: 0.0000 atom: 34 charge: 0.3826 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6412 magn: 0.0019 constr: 0.0000 atom: 36 charge: 0.4325 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.3976 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4063 magn: 0.0004 constr: 0.0000 atom: 39 charge: 0.6117 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6375 magn: 0.0018 constr: 0.0000 atom: 41 charge: 0.4020 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4291 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.4001 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6110 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.4765 magn: 0.0639 constr: 0.0000 atom: 46 charge: 3.4756 magn: 0.0640 constr: 0.0000 atom: 47 charge: 0.6306 magn: 0.0013 constr: 0.0000 atom: 48 charge: 0.3826 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6412 magn: 0.0019 constr: 0.0000 atom: 50 charge: 0.4325 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.3976 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4063 magn: 0.0004 constr: 0.0000 atom: 53 charge: 0.6117 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6375 magn: 0.0018 constr: 0.0000 atom: 55 charge: 0.4020 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4291 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.4001 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6110 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 9506.3 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1569 0.3593 0.1464 ( 53262 PWs) bands (ev): -20.2152 -20.2134 -20.0625 -20.0622 -19.8326 -19.8311 -19.7456 -19.7448 -13.7740 -13.7549 -13.6953 -13.6671 -12.7912 -12.7350 -12.7168 -12.6918 -11.6209 -11.5381 -11.5103 -11.5044 -8.7960 -8.7238 -8.6326 -8.6137 -7.9270 -7.8908 -6.9199 -6.8805 -6.5907 -6.5791 -6.5628 -6.5559 -6.0925 -6.0617 -5.9672 -5.9432 -5.4558 -5.3954 -5.0491 -5.0140 -4.9667 -4.9102 -4.6825 -4.6243 -4.5952 -4.5164 -4.3917 -4.3652 -4.3158 -4.2894 -4.1840 -4.1517 -4.0670 -3.9957 -3.8366 -3.7377 -3.7056 -3.6569 -3.6419 -3.5094 -3.3763 -3.3388 -3.2370 -3.2124 -3.1479 -3.1301 -2.7959 -2.7827 -2.7248 -2.7222 -2.5937 -2.5589 -1.7054 -1.7013 -1.6268 -1.6222 -1.4883 -1.4853 -1.4347 -1.4252 -1.0842 -1.0661 -0.7675 -0.6612 -0.2991 -0.2987 0.1439 0.1524 0.5649 0.5756 k = 0.1688 0.3594-0.4278 ( 53271 PWs) bands (ev): -20.2144 -20.2141 -20.0627 -20.0620 -19.8324 -19.8313 -19.7455 -19.7449 -13.7767 -13.7524 -13.6911 -13.6713 -12.7698 -12.7550 -12.7220 -12.6893 -11.5958 -11.5475 -11.5258 -11.5040 -8.7698 -8.7236 -8.6561 -8.6189 -7.9140 -7.9008 -6.9206 -6.8811 -6.5880 -6.5840 -6.5614 -6.5550 -6.0898 -6.0559 -5.9691 -5.9521 -5.4629 -5.3863 -5.0299 -5.0140 -4.9527 -4.9459 -4.6729 -4.6425 -4.5523 -4.5066 -4.4082 -4.3966 -4.3167 -4.2895 -4.1756 -4.1206 -4.0627 -4.0449 -3.8345 -3.7699 -3.6895 -3.6704 -3.5677 -3.5457 -3.3799 -3.3229 -3.2376 -3.2201 -3.1419 -3.1365 -2.7939 -2.7825 -2.7289 -2.7249 -2.5841 -2.5612 -1.7057 -1.7030 -1.6266 -1.6233 -1.4927 -1.4853 -1.4333 -1.4247 -1.0792 -1.0727 -0.7437 -0.6804 -0.3016 -0.2933 0.1406 0.1532 0.5623 0.5761 k = 0.1628 0.3593-0.1407 ( 53240 PWs) bands (ev): -20.2151 -20.2135 -20.0628 -20.0619 -19.8322 -19.8315 -19.7456 -19.7448 -13.7822 -13.7258 -13.7232 -13.6603 -12.7844 -12.7337 -12.7157 -12.7023 -11.5978 -11.5451 -11.5240 -11.5061 -8.7711 -8.7242 -8.6407 -8.6325 -7.9318 -7.8830 -6.9393 -6.8604 -6.5906 -6.5783 -6.5665 -6.5533 -6.0822 -6.0636 -5.9792 -5.9418 -5.4871 -5.3413 -5.0820 -5.0507 -4.9415 -4.8508 -4.7218 -4.6494 -4.5891 -4.4802 -4.3944 -4.3915 -4.2980 -4.2924 -4.1721 -4.1379 -4.0889 -4.0031 -3.8336 -3.7648 -3.6982 -3.6615 -3.6130 -3.5110 -3.3712 -3.3461 -3.2355 -3.2132 -3.1506 -3.1270 -2.7967 -2.7839 -2.7266 -2.7226 -2.5876 -2.5622 -1.7066 -1.7003 -1.6283 -1.6207 -1.4860 -1.4850 -1.4358 -1.4268 -1.0837 -1.0695 -0.7338 -0.6907 -0.3030 -0.2956 0.1398 0.1584 0.5637 0.5746 k = 0.1567-1.0779 0.1468 ( 53194 PWs) bands (ev): -20.1663 -20.1662 -20.0951 -20.0947 -19.7918 -19.7911 -19.7748 -19.7743 -13.8087 -13.8086 -13.6988 -13.6984 -12.7873 -12.7868 -12.7241 -12.7236 -11.5392 -11.5390 -11.5016 -11.5016 -8.7073 -8.7066 -8.6085 -8.6080 -7.8277 -7.8273 -6.8401 -6.8393 -6.5697 -6.5684 -6.5127 -6.5118 -6.1387 -6.1382 -6.0147 -6.0143 -5.5850 -5.5847 -5.2064 -5.2044 -5.1120 -5.1111 -4.9021 -4.9018 -4.5985 -4.5971 -4.4436 -4.4432 -4.3744 -4.3736 -4.2268 -4.2265 -4.0173 -4.0171 -3.7687 -3.7683 -3.7483 -3.7470 -3.5925 -3.5919 -3.2116 -3.2114 -3.1601 -3.1596 -2.9943 -2.9938 -2.6982 -2.6971 -2.6176 -2.6160 -2.4907 -2.4897 -1.7431 -1.7428 -1.6059 -1.6043 -1.4618 -1.4610 -1.3808 -1.3805 -0.9967 -0.9954 -0.6613 -0.6597 -0.0251 -0.0235 0.1748 0.1760 0.5857 0.5876 k = 0.1686-1.0777-0.4274 ( 53170 PWs) bands (ev): -20.1663 -20.1662 -20.0951 -20.0948 -19.7918 -19.7911 -19.7748 -19.7743 -13.8089 -13.8087 -13.6987 -13.6983 -12.7849 -12.7844 -12.7267 -12.7261 -11.5365 -11.5362 -11.5044 -11.5042 -8.7053 -8.7044 -8.6106 -8.6100 -7.8297 -7.8293 -6.8340 -6.8332 -6.5700 -6.5686 -6.5123 -6.5114 -6.1279 -6.1273 -6.0320 -6.0314 -5.5767 -5.5764 -5.2131 -5.2110 -5.1338 -5.1335 -4.8935 -4.8930 -4.5875 -4.5858 -4.4539 -4.4536 -4.3533 -4.3522 -4.1866 -4.1861 -4.0666 -4.0664 -3.7798 -3.7785 -3.7511 -3.7497 -3.5742 -3.5734 -3.2093 -3.2089 -3.1739 -3.1735 -2.9909 -2.9902 -2.6992 -2.6982 -2.5897 -2.5876 -2.5132 -2.5127 -1.7439 -1.7436 -1.6058 -1.6042 -1.4621 -1.4612 -1.3795 -1.3793 -0.9962 -0.9949 -0.6627 -0.6610 -0.0233 -0.0217 0.1699 0.1713 0.5885 0.5903 k = 0.1627-1.0778-0.1403 ( 53228 PWs) bands (ev): -20.1663 -20.1662 -20.0951 -20.0948 -19.7918 -19.7911 -19.7748 -19.7743 -13.8086 -13.8085 -13.6989 -13.6986 -12.7854 -12.7849 -12.7261 -12.7256 -11.5370 -11.5367 -11.5038 -11.5037 -8.7065 -8.7057 -8.6096 -8.6090 -7.8278 -7.8274 -6.8389 -6.8382 -6.5697 -6.5684 -6.5125 -6.5116 -6.1300 -6.1295 -6.0262 -6.0259 -5.5905 -5.5902 -5.1958 -5.1936 -5.1115 -5.1105 -4.9024 -4.9018 -4.6129 -4.6116 -4.4354 -4.4353 -4.3720 -4.3713 -4.1972 -4.1968 -4.0594 -4.0592 -3.7594 -3.7579 -3.7397 -3.7383 -3.5977 -3.5966 -3.2000 -3.1993 -3.1785 -3.1776 -2.9934 -2.9930 -2.6979 -2.6969 -2.5966 -2.5950 -2.5078 -2.5070 -1.7416 -1.7414 -1.6057 -1.6041 -1.4626 -1.4618 -1.3809 -1.3807 -0.9964 -0.9951 -0.6612 -0.6596 -0.0271 -0.0257 0.1764 0.1774 0.5864 0.5881 k =-0.4824 0.3592 0.1345 ( 53219 PWs) bands (ev): -20.2144 -20.2141 -20.0627 -20.0620 -19.8324 -19.8313 -19.7455 -19.7449 -13.7764 -13.7519 -13.6917 -13.6716 -12.7770 -12.7600 -12.7127 -12.6847 -11.5713 -11.5530 -11.5322 -11.5198 -8.7880 -8.7266 -8.6324 -8.6150 -7.9144 -7.9001 -6.9214 -6.8821 -6.5852 -6.5842 -6.5639 -6.5577 -6.0844 -6.0505 -5.9706 -5.9639 -5.4602 -5.3805 -5.0493 -5.0135 -4.9626 -4.9174 -4.7018 -4.6584 -4.5635 -4.5192 -4.3847 -4.3587 -4.3041 -4.2926 -4.1816 -4.1463 -4.0921 -4.0078 -3.7742 -3.7508 -3.6862 -3.6757 -3.6005 -3.5741 -3.3785 -3.3364 -3.2392 -3.2238 -3.1383 -3.1305 -2.7939 -2.7895 -2.7244 -2.7226 -2.5779 -2.5546 -1.7042 -1.7020 -1.6270 -1.6238 -1.4868 -1.4838 -1.4312 -1.4292 -1.0781 -1.0732 -0.7524 -0.6896 -0.3036 -0.2950 0.1412 0.1550 0.5669 0.5786 k =-0.4705 0.3593-0.4396 ( 53244 PWs) bands (ev): -20.2145 -20.2140 -20.0630 -20.0617 -19.8329 -19.8308 -19.7455 -19.7449 -13.7856 -13.7229 -13.7184 -13.6645 -12.7848 -12.7488 -12.7286 -12.6710 -11.5896 -11.5704 -11.5094 -11.5075 -8.8196 -8.7058 -8.6194 -8.6154 -7.9208 -7.8934 -6.9429 -6.8644 -6.5854 -6.5842 -6.5669 -6.5542 -6.1006 -6.0338 -5.9730 -5.9601 -5.4910 -5.3222 -5.0944 -5.0346 -4.9243 -4.9137 -4.7156 -4.6791 -4.5563 -4.4743 -4.3737 -4.3696 -4.3157 -4.3055 -4.1910 -4.1288 -4.1272 -3.9665 -3.7725 -3.7524 -3.6855 -3.6794 -3.6215 -3.5611 -3.3955 -3.3132 -3.2490 -3.2241 -3.1373 -3.1285 -2.7884 -2.7872 -2.7287 -2.7253 -2.5879 -2.5430 -1.7059 -1.7018 -1.6285 -1.6226 -1.4919 -1.4879 -1.4284 -1.4249 -1.0791 -1.0688 -0.7857 -0.6595 -0.3057 -0.2903 0.1359 0.1582 0.5621 0.5834 k =-0.4826-1.0779 0.1349 ( 53184 PWs) bands (ev): -20.1664 -20.1662 -20.0950 -20.0947 -19.7918 -19.7911 -19.7748 -19.7744 -13.8103 -13.8102 -13.6971 -13.6968 -12.7776 -12.7770 -12.7344 -12.7338 -11.5255 -11.5254 -11.5149 -11.5148 -8.6849 -8.6841 -8.6322 -8.6316 -7.8310 -7.8305 -6.8344 -6.8337 -6.5674 -6.5661 -6.5121 -6.5112 -6.1399 -6.1390 -6.0139 -6.0134 -5.5807 -5.5804 -5.2142 -5.2129 -5.1021 -5.1010 -4.9293 -4.9286 -4.5463 -4.5448 -4.4814 -4.4810 -4.3738 -4.3734 -4.1879 -4.1876 -4.0675 -4.0671 -3.7806 -3.7789 -3.7494 -3.7478 -3.5783 -3.5772 -3.1871 -3.1860 -3.1537 -3.1527 -3.0109 -3.0106 -2.6986 -2.6975 -2.6016 -2.5997 -2.5144 -2.5140 -1.7414 -1.7412 -1.6049 -1.6033 -1.4639 -1.4631 -1.3818 -1.3814 -0.9958 -0.9945 -0.6531 -0.6515 -0.0244 -0.0227 0.1764 0.1776 0.5811 0.5830 k =-0.4707-1.0778-0.4393 ( 53192 PWs) bands (ev): -20.1664 -20.1662 -20.0951 -20.0947 -19.7918 -19.7911 -19.7748 -19.7743 -13.8107 -13.8105 -13.6967 -13.6964 -12.7795 -12.7790 -12.7323 -12.7319 -11.5297 -11.5296 -11.5108 -11.5108 -8.6844 -8.6836 -8.6323 -8.6318 -7.8330 -7.8326 -6.8290 -6.8283 -6.5677 -6.5664 -6.5118 -6.5110 -6.1455 -6.1449 -6.0086 -6.0079 -5.5839 -5.5838 -5.2115 -5.2100 -5.1292 -5.1292 -4.8943 -4.8937 -4.5759 -4.5741 -4.4684 -4.4682 -4.3595 -4.3588 -4.2177 -4.2174 -4.0265 -4.0261 -3.8129 -3.8120 -3.7463 -3.7452 -3.5663 -3.5662 -3.2028 -3.2027 -3.1387 -3.1377 -3.0040 -3.0039 -2.6992 -2.6981 -2.6198 -2.6178 -2.5005 -2.5001 -1.7426 -1.7423 -1.6058 -1.6042 -1.4662 -1.4654 -1.3782 -1.3780 -0.9964 -0.9951 -0.6530 -0.6514 -0.0248 -0.0233 0.1746 0.1756 0.5820 0.5838 k =-0.1568 0.3593-0.1466 ( 53262 PWs) bands (ev): -20.2152 -20.2134 -20.0625 -20.0622 -19.8326 -19.8311 -19.7456 -19.7448 -13.7739 -13.7550 -13.6953 -13.6671 -12.7913 -12.7344 -12.7172 -12.6918 -11.6209 -11.5381 -11.5104 -11.5044 -8.7962 -8.7234 -8.6324 -8.6140 -7.9272 -7.8906 -6.9198 -6.8805 -6.5906 -6.5795 -6.5625 -6.5561 -6.0924 -6.0616 -5.9671 -5.9435 -5.4558 -5.3952 -5.0512 -5.0128 -4.9659 -4.9103 -4.6820 -4.6251 -4.5952 -4.5165 -4.3909 -4.3663 -4.3167 -4.2876 -4.1840 -4.1513 -4.0673 -3.9956 -3.8363 -3.7383 -3.7055 -3.6563 -3.6425 -3.5094 -3.3765 -3.3386 -3.2368 -3.2124 -3.1480 -3.1300 -2.7961 -2.7827 -2.7258 -2.7210 -2.5930 -2.5598 -1.7053 -1.7014 -1.6270 -1.6220 -1.4890 -1.4845 -1.4344 -1.4256 -1.0841 -1.0662 -0.7676 -0.6612 -0.2993 -0.2984 0.1438 0.1524 0.5665 0.5741 k =-0.1687 0.3592 0.4276 ( 53271 PWs) bands (ev): -20.2144 -20.2141 -20.0627 -20.0620 -19.8324 -19.8313 -19.7455 -19.7449 -13.7766 -13.7525 -13.6911 -13.6713 -12.7700 -12.7547 -12.7220 -12.6893 -11.5958 -11.5476 -11.5257 -11.5040 -8.7698 -8.7237 -8.6558 -8.6191 -7.9146 -7.9003 -6.9202 -6.8815 -6.5868 -6.5852 -6.5616 -6.5548 -6.0899 -6.0557 -5.9690 -5.9523 -5.4627 -5.3866 -5.0302 -5.0133 -4.9524 -4.9469 -4.6728 -4.6429 -4.5527 -4.5058 -4.4075 -4.3955 -4.3192 -4.2886 -4.1764 -4.1196 -4.0627 -4.0451 -3.8341 -3.7706 -3.6896 -3.6698 -3.5682 -3.5454 -3.3799 -3.3232 -3.2372 -3.2201 -3.1419 -3.1366 -2.7941 -2.7823 -2.7278 -2.7260 -2.5833 -2.5623 -1.7056 -1.7031 -1.6265 -1.6233 -1.4934 -1.4844 -1.4327 -1.4253 -1.0786 -1.0733 -0.7438 -0.6803 -0.3016 -0.2933 0.1413 0.1524 0.5630 0.5754 k =-0.1627 0.3592 0.1405 ( 53240 PWs) bands (ev): -20.2151 -20.2134 -20.0628 -20.0619 -19.8322 -19.8315 -19.7456 -19.7448 -13.7822 -13.7258 -13.7232 -13.6603 -12.7844 -12.7336 -12.7158 -12.7023 -11.5979 -11.5450 -11.5240 -11.5061 -8.7716 -8.7234 -8.6409 -8.6324 -7.9320 -7.8828 -6.9390 -6.8608 -6.5904 -6.5783 -6.5666 -6.5532 -6.0824 -6.0634 -5.9789 -5.9420 -5.4869 -5.3414 -5.0833 -5.0495 -4.9414 -4.8508 -4.7219 -4.6502 -4.5891 -4.4805 -4.3942 -4.3889 -4.2972 -4.2956 -4.1720 -4.1372 -4.0887 -4.0032 -3.8332 -3.7653 -3.6977 -3.6625 -3.6123 -3.5113 -3.3710 -3.3463 -3.2355 -3.2131 -3.1507 -3.1271 -2.7970 -2.7837 -2.7269 -2.7219 -2.5860 -2.5641 -1.7065 -1.7003 -1.6284 -1.6206 -1.4858 -1.4851 -1.4359 -1.4268 -1.0834 -1.0698 -0.7342 -0.6903 -0.3030 -0.2955 0.1396 0.1585 0.5643 0.5739 k = 0.4825 0.3594-0.1347 ( 53219 PWs) bands (ev): -20.2144 -20.2141 -20.0627 -20.0620 -19.8324 -19.8313 -19.7455 -19.7449 -13.7763 -13.7520 -13.6916 -13.6717 -12.7773 -12.7596 -12.7128 -12.6847 -11.5713 -11.5530 -11.5322 -11.5197 -8.7884 -8.7260 -8.6329 -8.6147 -7.9141 -7.9004 -6.9216 -6.8819 -6.5854 -6.5840 -6.5640 -6.5575 -6.0840 -6.0507 -5.9711 -5.9636 -5.4603 -5.3806 -5.0480 -5.0142 -4.9643 -4.9161 -4.7003 -4.6596 -4.5643 -4.5187 -4.3843 -4.3607 -4.3012 -4.2943 -4.1806 -4.1471 -4.0917 -4.0081 -3.7741 -3.7509 -3.6859 -3.6764 -3.6001 -3.5741 -3.3789 -3.3359 -3.2395 -3.2238 -3.1380 -3.1307 -2.7938 -2.7897 -2.7256 -2.7214 -2.5777 -2.5548 -1.7042 -1.7020 -1.6270 -1.6238 -1.4862 -1.4844 -1.4316 -1.4288 -1.0784 -1.0729 -0.7525 -0.6896 -0.3036 -0.2950 0.1422 0.1540 0.5673 0.5783 ------ SPIN DOWN ---------- k = 0.1569 0.3593 0.1464 ( 53262 PWs) bands (ev): -20.1007 -20.0988 -19.9496 -19.9492 -19.7132 -19.7116 -19.6205 -19.6197 -13.7451 -13.7264 -13.6670 -13.6388 -12.7605 -12.7055 -12.6836 -12.6599 -11.6053 -11.5221 -11.4943 -11.4878 -8.7743 -8.6997 -8.5980 -8.5792 -7.8191 -7.7816 -6.8448 -6.8039 -6.4891 -6.4788 -6.1756 -6.1607 -6.0482 -6.0161 -5.9291 -5.9079 -5.4395 -5.3790 -5.0293 -4.9938 -4.9547 -4.8895 -4.6628 -4.6055 -4.5456 -4.4833 -4.3082 -4.2847 -4.2620 -4.2377 -4.1562 -4.1297 -4.0467 -3.9802 -3.6918 -3.6567 -3.6123 -3.6050 -3.5789 -3.4698 -3.3152 -3.2668 -3.1977 -3.1707 -3.0259 -2.9915 -2.7457 -2.7244 -2.4552 -2.4484 -1.3385 -1.3238 -1.2564 -1.2484 -1.2436 -1.2358 -1.1806 -1.1786 -0.9896 -0.9855 -0.7882 -0.7778 -0.5568 -0.4551 -0.1830 -0.1825 0.2663 0.2739 2.2177 2.2258 k = 0.1688 0.3594-0.4278 ( 53271 PWs) bands (ev): -20.0999 -20.0996 -19.9498 -19.9490 -19.7130 -19.7118 -19.6204 -19.6198 -13.7481 -13.7237 -13.6628 -13.6430 -12.7402 -12.7231 -12.6903 -12.6572 -11.5800 -11.5312 -11.5097 -11.4877 -8.7492 -8.7020 -8.6190 -8.5831 -7.8059 -7.7919 -6.8457 -6.8044 -6.4856 -6.4834 -6.1715 -6.1631 -6.0419 -6.0116 -5.9323 -5.9174 -5.4467 -5.3695 -5.0159 -4.9930 -4.9351 -4.9273 -4.6497 -4.6272 -4.5114 -4.4737 -4.3227 -4.3107 -4.2569 -4.2303 -4.1559 -4.1023 -4.0496 -4.0306 -3.6915 -3.6379 -3.6286 -3.6072 -3.5307 -3.4928 -3.3250 -3.2704 -3.1916 -3.1659 -3.0127 -3.0058 -2.7385 -2.7289 -2.4527 -2.4512 -1.3351 -1.3260 -1.2543 -1.2518 -1.2417 -1.2402 -1.1840 -1.1769 -0.9895 -0.9843 -0.7863 -0.7818 -0.5347 -0.4733 -0.1861 -0.1788 0.2634 0.2748 2.2152 2.2273 k = 0.1628 0.3593-0.1407 ( 53240 PWs) bands (ev): -20.1006 -20.0989 -19.9499 -19.9489 -19.7128 -19.7120 -19.6205 -19.6196 -13.7534 -13.6969 -13.6952 -13.6320 -12.7538 -12.7024 -12.6860 -12.6686 -11.5820 -11.5289 -11.5080 -11.4898 -8.7492 -8.7035 -8.6049 -8.5958 -7.8242 -7.7734 -6.8653 -6.7829 -6.4897 -6.4778 -6.1819 -6.1579 -6.0312 -6.0161 -5.9442 -5.9088 -5.4711 -5.3248 -5.0664 -5.0243 -4.9293 -4.8322 -4.7049 -4.6280 -4.5414 -4.4500 -4.3198 -4.2966 -4.2477 -4.2296 -4.1525 -4.1156 -4.0710 -3.9918 -3.6757 -3.6616 -3.6320 -3.6045 -3.5459 -3.4817 -3.3078 -3.2836 -3.1944 -3.1687 -3.0221 -2.9947 -2.7428 -2.7260 -2.4553 -2.4493 -1.3373 -1.3225 -1.2572 -1.2508 -1.2423 -1.2339 -1.1826 -1.1787 -0.9887 -0.9866 -0.7885 -0.7798 -0.5244 -0.4845 -0.1863 -0.1798 0.2613 0.2790 2.2172 2.2254 k = 0.1567-1.0779 0.1468 ( 53194 PWs) bands (ev): -20.0505 -20.0504 -19.9828 -19.9824 -19.6717 -19.6709 -19.6500 -19.6495 -13.7808 -13.7806 -13.6710 -13.6706 -12.7591 -12.7586 -12.6904 -12.6898 -11.5234 -11.5232 -11.4852 -11.4852 -8.6871 -8.6864 -8.5724 -8.5717 -7.7161 -7.7157 -6.7617 -6.7610 -6.4302 -6.4293 -6.1516 -6.1510 -6.0954 -6.0948 -5.9793 -5.9789 -5.5706 -5.5703 -5.1895 -5.1874 -5.0888 -5.0879 -4.8777 -4.8773 -4.5573 -4.5560 -4.3465 -4.3463 -4.3248 -4.3239 -4.2131 -4.2128 -4.0050 -4.0049 -3.7097 -3.7082 -3.6339 -3.6335 -3.5287 -3.5284 -3.1768 -3.1767 -3.0983 -3.0980 -2.8817 -2.8812 -2.4756 -2.4752 -2.4167 -2.4155 -1.3140 -1.3118 -1.2990 -1.2963 -1.1958 -1.1956 -1.1706 -1.1680 -0.9587 -0.9578 -0.6069 -0.6059 -0.4555 -0.4538 0.0063 0.0079 0.3269 0.3286 2.2274 2.2300 k = 0.1686-1.0777-0.4274 ( 53170 PWs) bands (ev): -20.0505 -20.0504 -19.9828 -19.9824 -19.6717 -19.6709 -19.6500 -19.6495 -13.7809 -13.7808 -13.6709 -13.6705 -12.7569 -12.7563 -12.6928 -12.6922 -11.5206 -11.5203 -11.4880 -11.4878 -8.6852 -8.6844 -8.5743 -8.5736 -7.7182 -7.7179 -6.7553 -6.7546 -6.4297 -6.4288 -6.1515 -6.1508 -6.0832 -6.0825 -5.9991 -5.9984 -5.5641 -5.5638 -5.1963 -5.1943 -5.1049 -5.1046 -4.8695 -4.8690 -4.5561 -4.5544 -4.3535 -4.3529 -4.2997 -4.2989 -4.1730 -4.1726 -4.0566 -4.0564 -3.7149 -3.7135 -3.6152 -3.6145 -3.5387 -3.5380 -3.1692 -3.1689 -3.1163 -3.1158 -2.8720 -2.8712 -2.4758 -2.4753 -2.4170 -2.4158 -1.3336 -1.3310 -1.2789 -1.2766 -1.1963 -1.1961 -1.1706 -1.1681 -0.9583 -0.9574 -0.6062 -0.6053 -0.4568 -0.4551 0.0078 0.0094 0.3245 0.3262 2.2284 2.2309 k = 0.1627-1.0778-0.1403 ( 53228 PWs) bands (ev): -20.0505 -20.0504 -19.9828 -19.9825 -19.6717 -19.6709 -19.6500 -19.6495 -13.7807 -13.7805 -13.6711 -13.6708 -12.7574 -12.7568 -12.6923 -12.6917 -11.5211 -11.5208 -11.4875 -11.4873 -8.6864 -8.6857 -8.5732 -8.5726 -7.7162 -7.7159 -6.7605 -6.7597 -6.4300 -6.4291 -6.1513 -6.1506 -6.0849 -6.0845 -5.9929 -5.9926 -5.5765 -5.5763 -5.1786 -5.1764 -5.0901 -5.0890 -4.8761 -4.8754 -4.5666 -4.5653 -4.3557 -4.3550 -4.3093 -4.3092 -4.1835 -4.1831 -4.0479 -4.0478 -3.7086 -3.7071 -3.5965 -3.5961 -3.5548 -3.5541 -3.1711 -3.1707 -3.1079 -3.1073 -2.8788 -2.8783 -2.4747 -2.4743 -2.4168 -2.4156 -1.3255 -1.3229 -1.2854 -1.2831 -1.1982 -1.1981 -1.1705 -1.1680 -0.9586 -0.9578 -0.6069 -0.6059 -0.4548 -0.4531 0.0053 0.0067 0.3274 0.3290 2.2281 2.2307 k =-0.4824 0.3592 0.1345 ( 53219 PWs) bands (ev): -20.0999 -20.0996 -19.9498 -19.9491 -19.7130 -19.7118 -19.6203 -19.6197 -13.7478 -13.7233 -13.6632 -13.6433 -12.7472 -12.7288 -12.6807 -12.6524 -11.5550 -11.5372 -11.5159 -11.5037 -8.7661 -8.7057 -8.5952 -8.5798 -7.8063 -7.7913 -6.8464 -6.8053 -6.4854 -6.4834 -6.1739 -6.1654 -6.0383 -6.0051 -5.9350 -5.9287 -5.4436 -5.3630 -5.0347 -4.9949 -4.9393 -4.8978 -4.6713 -4.6419 -4.5230 -4.4810 -4.3025 -4.2758 -4.2503 -4.2370 -4.1606 -4.1260 -4.0760 -3.9936 -3.6484 -3.6300 -3.6071 -3.5916 -3.5499 -3.5361 -3.3214 -3.2808 -3.1980 -3.1827 -3.0080 -3.0026 -2.7357 -2.7323 -2.4508 -2.4495 -1.3272 -1.3239 -1.2561 -1.2536 -1.2383 -1.2358 -1.1835 -1.1778 -0.9890 -0.9839 -0.7855 -0.7815 -0.5428 -0.4827 -0.1864 -0.1794 0.2648 0.2767 2.2153 2.2277 k =-0.4705 0.3593-0.4396 ( 53244 PWs) bands (ev): -20.1000 -20.0995 -19.9501 -19.9487 -19.7135 -19.7113 -19.6203 -19.6197 -13.7571 -13.6939 -13.6903 -13.6363 -12.7557 -12.7158 -12.6977 -12.6387 -11.5735 -11.5549 -11.4928 -11.4913 -8.7977 -8.6839 -8.5833 -8.5801 -7.8130 -7.7842 -6.8689 -6.7866 -6.4867 -6.4830 -6.1760 -6.1628 -6.0517 -5.9880 -5.9375 -5.9268 -5.4751 -5.3045 -5.0793 -5.0121 -4.9096 -4.8906 -4.6885 -4.6537 -4.5196 -4.4465 -4.2870 -4.2703 -4.2629 -4.2584 -4.1676 -4.1129 -4.1116 -3.9497 -3.6475 -3.6455 -3.6113 -3.6078 -3.5442 -3.5214 -3.3382 -3.2592 -3.2041 -3.1789 -3.0107 -3.0003 -2.7375 -2.7300 -2.4508 -2.4489 -1.3286 -1.3259 -1.2538 -1.2510 -1.2438 -1.2385 -1.1856 -1.1732 -0.9905 -0.9810 -0.7865 -0.7796 -0.5727 -0.4530 -0.1897 -0.1758 0.2595 0.2807 2.2104 2.2332 k =-0.4826-1.0779 0.1349 ( 53184 PWs) bands (ev): -20.0506 -20.0504 -19.9828 -19.9824 -19.6716 -19.6709 -19.6500 -19.6495 -13.7824 -13.7822 -13.6693 -13.6690 -12.7494 -12.7489 -12.7007 -12.7001 -11.5095 -11.5094 -11.4987 -11.4986 -8.6650 -8.6642 -8.5959 -8.5952 -7.7194 -7.7190 -6.7564 -6.7557 -6.4295 -6.4286 -6.1461 -6.1455 -6.0944 -6.0936 -5.9809 -5.9804 -5.5678 -5.5674 -5.1983 -5.1969 -5.0816 -5.0804 -4.9049 -4.9041 -4.5140 -4.5125 -4.3862 -4.3854 -4.3126 -4.3125 -4.1694 -4.1688 -4.0562 -4.0558 -3.7147 -3.7131 -3.6281 -3.6272 -3.5428 -3.5419 -3.1485 -3.1481 -3.0854 -3.0848 -2.8977 -2.8974 -2.4754 -2.4750 -2.4161 -2.4149 -1.3234 -1.3205 -1.2953 -1.2934 -1.1987 -1.1984 -1.1709 -1.1683 -0.9592 -0.9584 -0.6061 -0.6051 -0.4483 -0.4467 0.0071 0.0087 0.3274 0.3290 2.2274 2.2300 k =-0.4707-1.0778-0.4393 ( 53192 PWs) bands (ev): -20.0506 -20.0504 -19.9828 -19.9824 -19.6717 -19.6709 -19.6500 -19.6495 -13.7827 -13.7826 -13.6689 -13.6686 -12.7511 -12.7506 -12.6988 -12.6983 -11.5138 -11.5138 -11.4945 -11.4945 -8.6642 -8.6634 -8.5963 -8.5957 -7.7215 -7.7211 -6.7504 -6.7497 -6.4294 -6.4286 -6.1470 -6.1467 -6.1016 -6.1004 -5.9740 -5.9734 -5.5710 -5.5709 -5.1960 -5.1945 -5.1088 -5.1088 -4.8669 -4.8664 -4.5420 -4.5403 -4.3690 -4.3687 -4.3064 -4.3060 -4.2028 -4.2023 -4.0147 -4.0145 -3.7141 -3.7130 -3.6612 -3.6604 -3.5235 -3.5231 -3.1600 -3.1595 -3.0769 -3.0765 -2.8943 -2.8941 -2.4790 -2.4786 -2.4141 -2.4129 -1.3165 -1.3142 -1.3032 -1.3026 -1.1952 -1.1951 -1.1723 -1.1697 -0.9592 -0.9584 -0.6064 -0.6054 -0.4476 -0.4460 0.0074 0.0089 0.3256 0.3271 2.2270 2.2296 k =-0.1568 0.3593-0.1466 ( 53262 PWs) bands (ev): -20.1007 -20.0988 -19.9496 -19.9492 -19.7132 -19.7116 -19.6205 -19.6197 -13.7450 -13.7265 -13.6670 -13.6388 -12.7607 -12.7049 -12.6840 -12.6599 -11.6053 -11.5220 -11.4943 -11.4878 -8.7745 -8.6994 -8.5977 -8.5796 -7.8193 -7.7814 -6.8448 -6.8039 -6.4891 -6.4789 -6.1757 -6.1605 -6.0482 -6.0160 -5.9290 -5.9082 -5.4395 -5.3788 -5.0313 -4.9930 -4.9537 -4.8897 -4.6624 -4.6062 -4.5456 -4.4834 -4.3074 -4.2855 -4.2632 -4.2363 -4.1560 -4.1293 -4.0471 -3.9800 -3.6916 -3.6567 -3.6111 -3.6064 -3.5791 -3.4698 -3.3153 -3.2669 -3.1975 -3.1708 -3.0258 -2.9915 -2.7458 -2.7244 -2.4553 -2.4483 -1.3370 -1.3249 -1.2563 -1.2487 -1.2435 -1.2361 -1.1818 -1.1773 -0.9892 -0.9859 -0.7884 -0.7777 -0.5569 -0.4552 -0.1834 -0.1820 0.2663 0.2738 2.2195 2.2240 k =-0.1687 0.3592 0.4276 ( 53271 PWs) bands (ev): -20.0999 -20.0996 -19.9498 -19.9490 -19.7130 -19.7118 -19.6203 -19.6198 -13.7480 -13.7238 -13.6627 -13.6430 -12.7404 -12.7228 -12.6904 -12.6572 -11.5799 -11.5313 -11.5097 -11.4877 -8.7492 -8.7021 -8.6186 -8.5835 -7.8064 -7.7914 -6.8453 -6.8048 -6.4856 -6.4834 -6.1709 -6.1637 -6.0420 -6.0114 -5.9323 -5.9176 -5.4466 -5.3696 -5.0162 -4.9922 -4.9343 -4.9289 -4.6493 -4.6277 -4.5118 -4.4730 -4.3210 -4.3107 -4.2595 -4.2292 -4.1568 -4.1013 -4.0496 -4.0308 -3.6914 -3.6378 -3.6283 -3.6074 -3.5312 -3.4925 -3.3250 -3.2707 -3.1913 -3.1658 -3.0127 -3.0059 -2.7386 -2.7288 -2.4530 -2.4510 -1.3331 -1.3277 -1.2547 -1.2517 -1.2421 -1.2399 -1.1835 -1.1775 -0.9892 -0.9845 -0.7869 -0.7812 -0.5349 -0.4732 -0.1864 -0.1785 0.2640 0.2743 2.2156 2.2269 k =-0.1627 0.3592 0.1405 ( 53240 PWs) bands (ev): -20.1006 -20.0989 -19.9499 -19.9489 -19.7128 -19.7120 -19.6205 -19.6197 -13.7534 -13.6969 -13.6952 -13.6320 -12.7538 -12.7022 -12.6862 -12.6685 -11.5821 -11.5288 -11.5080 -11.4898 -8.7498 -8.7028 -8.6049 -8.5959 -7.8244 -7.7732 -6.8650 -6.7832 -6.4897 -6.4778 -6.1816 -6.1583 -6.0314 -6.0159 -5.9438 -5.9091 -5.4710 -5.3248 -5.0675 -5.0234 -4.9291 -4.8322 -4.7049 -4.6289 -4.5414 -4.4504 -4.3183 -4.2954 -4.2467 -4.2330 -4.1525 -4.1148 -4.0710 -3.9919 -3.6754 -3.6608 -3.6329 -3.6044 -3.5458 -3.4821 -3.3079 -3.2837 -3.1942 -3.1688 -3.0222 -2.9946 -2.7432 -2.7258 -2.4553 -2.4492 -1.3355 -1.3240 -1.2570 -1.2516 -1.2423 -1.2336 -1.1838 -1.1775 -0.9884 -0.9869 -0.7888 -0.7795 -0.5246 -0.4843 -0.1861 -0.1799 0.2611 0.2792 2.2176 2.2250 k = 0.4825 0.3594-0.1347 ( 53219 PWs) bands (ev): -20.0999 -20.0996 -19.9498 -19.9491 -19.7130 -19.7118 -19.6203 -19.6197 -13.7477 -13.7234 -13.6632 -13.6434 -12.7476 -12.7283 -12.6808 -12.6524 -11.5551 -11.5373 -11.5158 -11.5036 -8.7665 -8.7051 -8.5959 -8.5793 -7.8060 -7.7917 -6.8466 -6.8050 -6.4854 -6.4834 -6.1743 -6.1649 -6.0381 -6.0053 -5.9355 -5.9283 -5.4437 -5.3630 -5.0337 -4.9953 -4.9409 -4.8966 -4.6700 -4.6429 -4.5240 -4.4802 -4.3024 -4.2773 -4.2474 -4.2391 -4.1595 -4.1267 -4.0756 -3.9937 -3.6491 -3.6303 -3.6071 -3.5902 -3.5504 -3.5359 -3.3215 -3.2807 -3.1981 -3.1828 -3.0080 -3.0025 -2.7359 -2.7321 -2.4510 -2.4493 -1.3258 -1.3252 -1.2556 -1.2541 -1.2385 -1.2359 -1.1842 -1.1771 -0.9887 -0.9841 -0.7853 -0.7817 -0.5427 -0.4828 -0.1869 -0.1789 0.2656 0.2759 2.2158 2.2272 highest occupied, lowest unoccupied level (ev): 0.5903 2.2104 ! total energy = -693.89483116 Ry Harris-Foulkes estimate = -693.89483116 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -769.30443921 Ry hartree contribution = 455.45056552 Ry xc contribution = -174.38678561 Ry ewald contribution = -205.65417185 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00061064 0.00086142 -0.00002825 atom 3 type 3 force = 0.00062994 0.00079020 -0.00011414 atom 4 type 2 force = -0.00093977 -0.00017776 -0.00114626 atom 5 type 4 force = -0.00002200 0.00106564 -0.00009741 atom 6 type 2 force = -0.00019809 -0.00028827 0.00078701 atom 7 type 4 force = -0.00079205 -0.00005598 0.00049554 atom 8 type 4 force = 0.00019878 -0.00035787 -0.00009737 atom 9 type 4 force = 0.00037453 -0.00076391 -0.00012167 atom 10 type 2 force = 0.00038358 -0.00029110 -0.00024550 atom 11 type 2 force = 0.00057685 -0.00033368 0.00023696 atom 12 type 4 force = -0.00019491 -0.00031445 0.00031118 atom 13 type 4 force = 0.00059837 -0.00000144 -0.00019282 atom 14 type 4 force = -0.00002017 -0.00103524 0.00052153 atom 15 type 2 force = -0.00047852 0.00025048 -0.00001293 atom 16 type 3 force = 0.00061064 -0.00086142 0.00002825 atom 17 type 3 force = -0.00062994 -0.00079020 0.00011414 atom 18 type 2 force = 0.00093977 0.00017776 0.00114626 atom 19 type 4 force = 0.00002200 -0.00106564 0.00009741 atom 20 type 2 force = 0.00019809 0.00028827 -0.00078701 atom 21 type 4 force = 0.00079205 0.00005598 -0.00049554 atom 22 type 4 force = -0.00019878 0.00035787 0.00009737 atom 23 type 4 force = -0.00037453 0.00076391 0.00012167 atom 24 type 2 force = -0.00038358 0.00029110 0.00024550 atom 25 type 2 force = -0.00057685 0.00033368 -0.00023696 atom 26 type 4 force = 0.00019491 0.00031445 -0.00031118 atom 27 type 4 force = -0.00059837 0.00000144 0.00019282 atom 28 type 4 force = 0.00002017 0.00103524 -0.00052153 atom 29 type 2 force = 0.00047852 -0.00025048 0.00001293 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = 0.00063602 0.00088406 -0.00005436 atom 32 type 3 force = -0.00059987 0.00074796 0.00028320 atom 33 type 2 force = 0.00073634 -0.00023338 0.00131730 atom 34 type 4 force = 0.00003197 0.00104341 0.00007480 atom 35 type 2 force = 0.00015854 -0.00033392 -0.00073437 atom 36 type 4 force = 0.00071980 -0.00002229 -0.00049770 atom 37 type 4 force = -0.00016603 -0.00040889 0.00007465 atom 38 type 4 force = -0.00041076 -0.00072232 0.00010042 atom 39 type 2 force = -0.00023250 -0.00031419 0.00005618 atom 40 type 2 force = -0.00064391 -0.00031178 -0.00019313 atom 41 type 4 force = 0.00018294 -0.00033433 -0.00026340 atom 42 type 4 force = -0.00057551 -0.00006239 0.00021220 atom 43 type 4 force = 0.00003721 -0.00103626 -0.00050860 atom 44 type 2 force = 0.00061709 0.00022670 -0.00003598 atom 45 type 3 force = -0.00063602 -0.00088406 0.00005436 atom 46 type 3 force = 0.00059987 -0.00074796 -0.00028320 atom 47 type 2 force = -0.00073634 0.00023338 -0.00131730 atom 48 type 4 force = -0.00003197 -0.00104341 -0.00007480 atom 49 type 2 force = -0.00015854 0.00033392 0.00073437 atom 50 type 4 force = -0.00071980 0.00002229 0.00049770 atom 51 type 4 force = 0.00016603 0.00040889 -0.00007465 atom 52 type 4 force = 0.00041076 0.00072232 -0.00010042 atom 53 type 2 force = 0.00023250 0.00031419 -0.00005618 atom 54 type 2 force = 0.00064391 0.00031178 0.00019313 atom 55 type 4 force = -0.00018294 0.00033433 0.00026340 atom 56 type 4 force = 0.00057551 0.00006239 -0.00021220 atom 57 type 4 force = -0.00003721 0.00103626 0.00050860 atom 58 type 2 force = -0.00061709 -0.00022670 0.00003598 Total force = 0.006654 Total SCF correction = 0.000080 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.25 -0.00000149 -0.00000015 -0.00000005 -0.22 -0.02 -0.01 -0.00000015 0.00000733 0.00000008 -0.02 1.08 0.01 -0.00000005 0.00000008 -0.00000066 -0.01 0.01 -0.10 number of scf cycles = 26 number of bfgs steps = 25 enthalpy old = -693.8947537374 Ry enthalpy new = -693.8948311563 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0160481323 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 4168.61854 a.u.^3 ( 617.72553 Ang^3 ) density = 1.40731 g/cm^3 CELL_PARAMETERS (angstrom) 10.763856865 -0.001417739 0.227329979 -0.000619853 4.787787463 0.001353495 -0.218482458 0.003310705 11.981897396 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.813163900 0.963626977 12.128945989 O 0.516716794 0.925044905 10.393302918 C 9.397703015 2.374003984 10.271888276 H 9.022331638 3.177162946 9.641655996 C 0.730050191 2.549340478 8.669638818 H 1.424584897 1.841667325 8.202919471 H 1.321738711 3.357956928 9.125200068 H 0.081767146 3.003165281 7.910384226 C 8.547868631 1.918851173 11.296908834 C 7.221965364 2.615023949 11.501829427 H 7.582693130 3.388814797 0.286429064 H 6.471319720 1.904149004 11.867349650 H 6.872679840 3.105124168 10.584818180 C -0.074270237 1.887388469 9.762311285 O 1.731590653 3.826053451 0.081634881 O 10.028037760 3.864635524 1.817277963 C 1.147051539 2.415676444 1.938692604 H 1.522422916 1.612517482 2.568924874 C 9.814704362 2.240339950 3.540942052 H 9.120169657 2.948013104 4.007661409 H 9.223015843 1.431723500 3.085380802 H 10.462987419 1.786515147 4.300196654 C 1.996885923 2.870829255 0.913672036 C 3.322789190 2.174656479 0.708751443 H 2.962061424 1.400865632 11.924151816 H 4.073434834 2.885531424 0.343231231 H 3.672074714 1.684556261 1.625762690 C 10.619024791 2.902291960 2.448269595 Cu 5.272377282 2.394840214 6.105290435 O 7.007656180 3.349356335 6.193977836 O 4.533309052 3.322749171 7.688232593 C 6.419280122 -0.018820230 8.040734006 H 6.794049288 0.785245164 8.670321991 C 4.322886979 0.155092324 9.414849514 H 3.628848349 4.233912302 9.882497126 H 3.729933045 0.964309776 8.962011386 H 4.972095617 0.607597831 10.174146838 C 7.270926972 4.309837864 7.020575284 C 8.596405882 0.218826453 6.811238825 H 8.451388483 0.995203007 6.044575029 H 9.346345191 4.296221372 6.445929417 H 8.947094827 0.710384787 7.726995580 C 5.125989140 4.282559302 8.321892701 O 3.537098384 1.440324093 6.016603034 O 6.011445501 1.466931258 4.522348288 C 4.125474431 4.808500659 4.169846864 H 3.750705265 4.004435265 3.540258879 C 6.221867585 4.634588104 2.795731367 H 6.915906204 0.555768127 2.328083744 H 6.814821508 3.825370652 3.248569484 H 5.572658936 4.182082597 2.036434042 C 3.273827582 0.479842565 5.190005596 C 1.948348672 4.570853975 5.399342045 H 2.093366071 3.794477421 6.166005841 H 1.198409363 0.493459057 5.764651464 H 1.597659726 4.079295642 4.483585300 C 5.418765425 0.507121126 3.888688179 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.44602, renormalised to 178.00000 total cpu time spent up to now is 9526.7 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 total cpu time spent up to now is 9577.0 secs total energy = -693.87832456 Ry Harris-Foulkes estimate = -692.17613210 Ry estimated scf accuracy < 0.01553602 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.36 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.73E-06, avg # of iterations = 4.6 total cpu time spent up to now is 9619.5 secs total energy = -693.88751966 Ry Harris-Foulkes estimate = -693.91602279 Ry estimated scf accuracy < 0.09056528 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.32 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.73E-06, avg # of iterations = 4.0 total cpu time spent up to now is 9649.4 secs total energy = -693.89553261 Ry Harris-Foulkes estimate = -693.89655325 Ry estimated scf accuracy < 0.00597225 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.36E-06, avg # of iterations = 1.3 total cpu time spent up to now is 9666.7 secs total energy = -693.89420946 Ry Harris-Foulkes estimate = -693.89570288 Ry estimated scf accuracy < 0.00356386 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.00E-06, avg # of iterations = 3.2 total cpu time spent up to now is 9691.8 secs total energy = -693.89492621 Ry Harris-Foulkes estimate = -693.89492832 Ry estimated scf accuracy < 0.00001016 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.71E-09, avg # of iterations = 5.0 total cpu time spent up to now is 9737.4 secs total energy = -693.89494877 Ry Harris-Foulkes estimate = -693.89495687 Ry estimated scf accuracy < 0.00003348 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.71E-09, avg # of iterations = 3.2 total cpu time spent up to now is 9761.8 secs total energy = -693.89494832 Ry Harris-Foulkes estimate = -693.89495042 Ry estimated scf accuracy < 0.00000848 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.77E-09, avg # of iterations = 3.0 total cpu time spent up to now is 9781.8 secs total energy = -693.89494779 Ry Harris-Foulkes estimate = -693.89494890 Ry estimated scf accuracy < 0.00000248 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 4.0 total cpu time spent up to now is 9811.2 secs total energy = -693.89494849 Ry Harris-Foulkes estimate = -693.89494855 Ry estimated scf accuracy < 0.00000019 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 10 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 3.0 total cpu time spent up to now is 9834.8 secs total energy = -693.89494851 Ry Harris-Foulkes estimate = -693.89494852 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 11 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.53E-11, avg # of iterations = 3.9 Magnetic moment per site: atom: 1 charge: 8.5723 magn: 0.6245 constr: 0.0000 atom: 2 charge: 3.4806 magn: 0.0640 constr: 0.0000 atom: 3 charge: 3.4797 magn: 0.0639 constr: 0.0000 atom: 4 charge: 0.6309 magn: 0.0013 constr: 0.0000 atom: 5 charge: 0.3786 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6411 magn: 0.0019 constr: 0.0000 atom: 7 charge: 0.4327 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.3955 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4069 magn: 0.0004 constr: 0.0000 atom: 10 charge: 0.6144 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6387 magn: 0.0018 constr: 0.0000 atom: 12 charge: 0.4012 magn: -0.0001 constr: 0.0000 atom: 13 charge: 0.4292 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.3992 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6103 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.4806 magn: 0.0640 constr: 0.0000 atom: 17 charge: 3.4797 magn: 0.0639 constr: 0.0000 atom: 18 charge: 0.6309 magn: 0.0013 constr: 0.0000 atom: 19 charge: 0.3786 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6411 magn: 0.0019 constr: 0.0000 atom: 21 charge: 0.4327 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.3955 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4069 magn: 0.0004 constr: 0.0000 atom: 24 charge: 0.6144 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6387 magn: 0.0018 constr: 0.0000 atom: 26 charge: 0.4012 magn: -0.0001 constr: 0.0000 atom: 27 charge: 0.4292 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.3992 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6103 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5720 magn: 0.6247 constr: 0.0000 atom: 31 charge: 3.4815 magn: 0.0639 constr: 0.0000 atom: 32 charge: 3.4805 magn: 0.0640 constr: 0.0000 atom: 33 charge: 0.6309 magn: 0.0013 constr: 0.0000 atom: 34 charge: 0.3795 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6424 magn: 0.0019 constr: 0.0000 atom: 36 charge: 0.4326 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.3961 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4054 magn: 0.0004 constr: 0.0000 atom: 39 charge: 0.6130 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6385 magn: 0.0018 constr: 0.0000 atom: 41 charge: 0.4009 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4288 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.3984 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6123 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.4815 magn: 0.0639 constr: 0.0000 atom: 46 charge: 3.4805 magn: 0.0640 constr: 0.0000 atom: 47 charge: 0.6309 magn: 0.0013 constr: 0.0000 atom: 48 charge: 0.3795 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6424 magn: 0.0019 constr: 0.0000 atom: 50 charge: 0.4326 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.3961 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4054 magn: 0.0004 constr: 0.0000 atom: 53 charge: 0.6130 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6385 magn: 0.0018 constr: 0.0000 atom: 55 charge: 0.4009 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4288 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.3984 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6123 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 9863.6 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1567 0.3590 0.1462 ( 53262 PWs) bands (ev): -20.2313 -20.2293 -20.0793 -20.0783 -19.8484 -19.8460 -19.7619 -19.7600 -13.7892 -13.7703 -13.7109 -13.6830 -12.8069 -12.7516 -12.7338 -12.7090 -11.6363 -11.5548 -11.5272 -11.5218 -8.8081 -8.7362 -8.6455 -8.6276 -7.9417 -7.9056 -6.9352 -6.8958 -6.6068 -6.5953 -6.5780 -6.5712 -6.1059 -6.0753 -5.9813 -5.9574 -5.4750 -5.4152 -5.0690 -5.0359 -4.9898 -4.9307 -4.7034 -4.6437 -4.6110 -4.5352 -4.4074 -4.3809 -4.3299 -4.3036 -4.1978 -4.1631 -4.0794 -4.0099 -3.8471 -3.7499 -3.7211 -3.6728 -3.6537 -3.5221 -3.3950 -3.3577 -3.2566 -3.2316 -3.1639 -3.1459 -2.8113 -2.7983 -2.7420 -2.7389 -2.6069 -2.5734 -1.7209 -1.7169 -1.6420 -1.6376 -1.5039 -1.5009 -1.4499 -1.4403 -1.0974 -1.0796 -0.7806 -0.6749 -0.3140 -0.3131 0.1270 0.1353 0.5503 0.5606 k = 0.1688 0.3592-0.4274 ( 53271 PWs) bands (ev): -20.2308 -20.2298 -20.0794 -20.0782 -19.8483 -19.8461 -19.7618 -19.7600 -13.7919 -13.7678 -13.7068 -13.6870 -12.7858 -12.7712 -12.7389 -12.7065 -11.6116 -11.5641 -11.5427 -11.5212 -8.7823 -8.7363 -8.6685 -8.6326 -7.9290 -7.9153 -6.9359 -6.8964 -6.6038 -6.6003 -6.5767 -6.5704 -6.1033 -6.0697 -5.9829 -5.9662 -5.4820 -5.4062 -5.0521 -5.0348 -4.9741 -4.9670 -4.6927 -4.6631 -4.5678 -4.5267 -4.4226 -4.4113 -4.3321 -4.3037 -4.1888 -4.1321 -4.0762 -4.0577 -3.8450 -3.7820 -3.7054 -3.6863 -3.5804 -3.5576 -3.3987 -3.3423 -3.2567 -3.2393 -3.1577 -3.1527 -2.8090 -2.7983 -2.7456 -2.7421 -2.5979 -2.5755 -1.7212 -1.7186 -1.6419 -1.6385 -1.5081 -1.5010 -1.4483 -1.4400 -1.0924 -1.0860 -0.7570 -0.6940 -0.3162 -0.3080 0.1236 0.1361 0.5476 0.5612 k = 0.1627 0.3591-0.1406 ( 53240 PWs) bands (ev): -20.2313 -20.2294 -20.0795 -20.0781 -19.8482 -19.8462 -19.7619 -19.7600 -13.7974 -13.7416 -13.7384 -13.6761 -12.8002 -12.7501 -12.7328 -12.7193 -11.6136 -11.5616 -11.5410 -11.5233 -8.7834 -8.7369 -8.6538 -8.6456 -7.9466 -7.8977 -6.9547 -6.8757 -6.6068 -6.5943 -6.5817 -6.5686 -6.0959 -6.0771 -5.9932 -5.9558 -5.5060 -5.3620 -5.1023 -5.0710 -4.9648 -4.8726 -4.7435 -4.6673 -4.6036 -4.5006 -4.4101 -4.4060 -4.3116 -4.3085 -4.1833 -4.1514 -4.1016 -4.0168 -3.8441 -3.7771 -3.7146 -3.6768 -3.6242 -3.5239 -3.3902 -3.3650 -3.2550 -3.2325 -3.1664 -3.1431 -2.8121 -2.7992 -2.7438 -2.7395 -2.6011 -2.5766 -1.7220 -1.7160 -1.6435 -1.6360 -1.5017 -1.5005 -1.4509 -1.4419 -1.0969 -1.0828 -0.7472 -0.7042 -0.3173 -0.3105 0.1228 0.1413 0.5489 0.5597 k = 0.1565-1.0771 0.1466 ( 53194 PWs) bands (ev): -20.1831 -20.1820 -20.1118 -20.1109 -19.8079 -19.8059 -19.7912 -19.7894 -13.8236 -13.8235 -13.7136 -13.7136 -12.8031 -12.8029 -12.7405 -12.7403 -11.5558 -11.5555 -11.5190 -11.5188 -8.7197 -8.7194 -8.6220 -8.6218 -7.8441 -7.8438 -6.8564 -6.8560 -6.5865 -6.5857 -6.5288 -6.5275 -6.1513 -6.1509 -6.0280 -6.0277 -5.6034 -5.6031 -5.2261 -5.2247 -5.1309 -5.1306 -4.9181 -4.9177 -4.6171 -4.6156 -4.4595 -4.4592 -4.3894 -4.3888 -4.2376 -4.2370 -4.0303 -4.0301 -3.7820 -3.7814 -3.7620 -3.7613 -3.6037 -3.6033 -3.2306 -3.2302 -3.1801 -3.1796 -3.0127 -3.0116 -2.7154 -2.7147 -2.6307 -2.6296 -2.5068 -2.5064 -1.7594 -1.7590 -1.6209 -1.6193 -1.4781 -1.4770 -1.3975 -1.3971 -1.0109 -1.0096 -0.6740 -0.6726 -0.0434 -0.0419 0.1586 0.1597 0.5705 0.5721 k = 0.1686-1.0770-0.4270 ( 53170 PWs) bands (ev): -20.1831 -20.1820 -20.1118 -20.1109 -19.8079 -19.8059 -19.7912 -19.7894 -13.8237 -13.8236 -13.7136 -13.7135 -12.8008 -12.8006 -12.7429 -12.7426 -11.5532 -11.5528 -11.5216 -11.5213 -8.7178 -8.7173 -8.6239 -8.6238 -7.8461 -7.8457 -6.8505 -6.8500 -6.5868 -6.5860 -6.5283 -6.5271 -6.1407 -6.1403 -6.0450 -6.0444 -5.5951 -5.5949 -5.2328 -5.2313 -5.1528 -5.1520 -4.9094 -4.9089 -4.6066 -4.6047 -4.4700 -4.4693 -4.3683 -4.3678 -4.1977 -4.1969 -4.0793 -4.0788 -3.7925 -3.7914 -3.7650 -3.7643 -3.5859 -3.5851 -3.2280 -3.2277 -3.1937 -3.1932 -3.0094 -3.0082 -2.7165 -2.7157 -2.6028 -2.6012 -2.5297 -2.5293 -1.7602 -1.7597 -1.6208 -1.6192 -1.4784 -1.4773 -1.3962 -1.3959 -1.0104 -1.0092 -0.6752 -0.6738 -0.0415 -0.0401 0.1537 0.1551 0.5732 0.5747 k = 0.1625-1.0771-0.1402 ( 53228 PWs) bands (ev): -20.1831 -20.1820 -20.1118 -20.1109 -19.8079 -19.8059 -19.7912 -19.7894 -13.8235 -13.8234 -13.7138 -13.7137 -12.8013 -12.8010 -12.7424 -12.7421 -11.5537 -11.5533 -11.5211 -11.5208 -8.7189 -8.7185 -8.6230 -8.6227 -7.8442 -7.8438 -6.8553 -6.8548 -6.5865 -6.5857 -6.5286 -6.5274 -6.1428 -6.1424 -6.0392 -6.0390 -5.6086 -5.6086 -5.2159 -5.2145 -5.1300 -5.1296 -4.9190 -4.9183 -4.6303 -4.6290 -4.4525 -4.4516 -4.3870 -4.3866 -4.2080 -4.2073 -4.0721 -4.0718 -3.7736 -3.7727 -3.7527 -3.7516 -3.6088 -3.6077 -3.2190 -3.2185 -3.1981 -3.1974 -3.0118 -3.0107 -2.7152 -2.7145 -2.6098 -2.6087 -2.5239 -2.5237 -1.7580 -1.7576 -1.6207 -1.6191 -1.4789 -1.4779 -1.3976 -1.3973 -1.0106 -1.0094 -0.6738 -0.6724 -0.0454 -0.0441 0.1602 0.1611 0.5711 0.5726 k =-0.4819 0.3589 0.1346 ( 53219 PWs) bands (ev): -20.2308 -20.2298 -20.0794 -20.0782 -19.8483 -19.8461 -19.7618 -19.7600 -13.7916 -13.7673 -13.7074 -13.6874 -12.7929 -12.7762 -12.7298 -12.7020 -11.5878 -11.5692 -11.5492 -11.5365 -8.8001 -8.7394 -8.6458 -8.6283 -7.9291 -7.9148 -6.9367 -6.8974 -6.6013 -6.6004 -6.5790 -6.5729 -6.0980 -6.0644 -5.9846 -5.9776 -5.4793 -5.4005 -5.0714 -5.0350 -4.9824 -4.9394 -4.7215 -4.6784 -4.5782 -4.5383 -4.3999 -4.3757 -4.3186 -4.3072 -4.1942 -4.1583 -4.1040 -4.0215 -3.7862 -3.7636 -3.7016 -3.6922 -3.6125 -3.5849 -3.3968 -3.3557 -3.2584 -3.2433 -3.1539 -3.1472 -2.8096 -2.8046 -2.7416 -2.7395 -2.5917 -2.5689 -1.7198 -1.7176 -1.6422 -1.6390 -1.5025 -1.4993 -1.4463 -1.4444 -1.0913 -1.0866 -0.7656 -0.7031 -0.3182 -0.3097 0.1244 0.1380 0.5522 0.5637 k =-0.4698 0.3591-0.4391 ( 53244 PWs) bands (ev): -20.2308 -20.2298 -20.0796 -20.0780 -19.8486 -19.8458 -19.7618 -19.7600 -13.8007 -13.7388 -13.7337 -13.6803 -12.8004 -12.7653 -12.7455 -12.6885 -11.6059 -11.5862 -11.5265 -11.5246 -8.8313 -8.7187 -8.6326 -8.6291 -7.9357 -7.9080 -6.9582 -6.8796 -6.6016 -6.6003 -6.5820 -6.5696 -6.1140 -6.0479 -5.9872 -5.9738 -5.5097 -5.3431 -5.1157 -5.0554 -4.9461 -4.9351 -4.7361 -4.6970 -4.5707 -4.4956 -4.3902 -4.3852 -4.3316 -4.3182 -4.2048 -4.1395 -4.1386 -3.9809 -3.7835 -3.7660 -3.7007 -3.6958 -3.6343 -3.5717 -3.4132 -3.3334 -3.2677 -3.2432 -3.1531 -3.1454 -2.8038 -2.8026 -2.7451 -2.7426 -2.6017 -2.5575 -1.7215 -1.7175 -1.6437 -1.6378 -1.5076 -1.5033 -1.4435 -1.4403 -1.0922 -1.0823 -0.7987 -0.6732 -0.3202 -0.3050 0.1189 0.1411 0.5474 0.5686 k =-0.4821-1.0772 0.1350 ( 53184 PWs) bands (ev): -20.1831 -20.1820 -20.1118 -20.1109 -19.8079 -19.8059 -19.7912 -19.7894 -13.8252 -13.8250 -13.7120 -13.7120 -12.7937 -12.7934 -12.7504 -12.7502 -11.5424 -11.5421 -11.5320 -11.5319 -8.6978 -8.6973 -8.6452 -8.6448 -7.8474 -7.8470 -6.8509 -6.8504 -6.5842 -6.5834 -6.5282 -6.5270 -6.1526 -6.1519 -6.0270 -6.0267 -5.5991 -5.5988 -5.2344 -5.2334 -5.1214 -5.1207 -4.9451 -4.9444 -4.5653 -4.5636 -4.4963 -4.4953 -4.3891 -4.3883 -4.1988 -4.1981 -4.0807 -4.0800 -3.7934 -3.7920 -3.7633 -3.7623 -3.5902 -3.5892 -3.2063 -3.2053 -3.1738 -3.1727 -3.0290 -3.0280 -2.7159 -2.7151 -2.6145 -2.6129 -2.5310 -2.5307 -1.7578 -1.7573 -1.6199 -1.6183 -1.4802 -1.4791 -1.3985 -1.3980 -1.0100 -1.0088 -0.6657 -0.6644 -0.0426 -0.0411 0.1603 0.1613 0.5658 0.5675 k =-0.4700-1.0771-0.4387 ( 53192 PWs) bands (ev): -20.1831 -20.1820 -20.1118 -20.1109 -19.8079 -19.8059 -19.7912 -19.7894 -13.8255 -13.8254 -13.7116 -13.7116 -12.7954 -12.7952 -12.7485 -12.7484 -11.5463 -11.5461 -11.5281 -11.5280 -8.6973 -8.6968 -8.6453 -8.6452 -7.8494 -7.8490 -6.8455 -6.8451 -6.5845 -6.5838 -6.5279 -6.5267 -6.1581 -6.1576 -6.0219 -6.0214 -5.6021 -5.6020 -5.2314 -5.2301 -5.1492 -5.1485 -4.9101 -4.9097 -4.5942 -4.5924 -4.4838 -4.4829 -4.3752 -4.3748 -4.2285 -4.2279 -4.0395 -4.0389 -3.8249 -3.8239 -3.7610 -3.7606 -3.5784 -3.5783 -3.2216 -3.2215 -3.1590 -3.1580 -3.0226 -3.0216 -2.7165 -2.7157 -2.6325 -2.6309 -2.5169 -2.5166 -1.7590 -1.7585 -1.6208 -1.6192 -1.4824 -1.4814 -1.3949 -1.3945 -1.0106 -1.0094 -0.6656 -0.6643 -0.0430 -0.0417 0.1585 0.1594 0.5667 0.5682 k =-0.1566 0.3591-0.1464 ( 53262 PWs) bands (ev): -20.2313 -20.2293 -20.0793 -20.0783 -19.8484 -19.8460 -19.7618 -19.7600 -13.7891 -13.7703 -13.7109 -13.6830 -12.8069 -12.7512 -12.7340 -12.7090 -11.6363 -11.5548 -11.5273 -11.5218 -8.8083 -8.7360 -8.6456 -8.6276 -7.9418 -7.9054 -6.9352 -6.8958 -6.6066 -6.5956 -6.5778 -6.5712 -6.1056 -6.0756 -5.9813 -5.9576 -5.4751 -5.4149 -5.0720 -5.0338 -4.9891 -4.9308 -4.7028 -4.6447 -4.6111 -4.5352 -4.4067 -4.3816 -4.3301 -4.3027 -4.1980 -4.1622 -4.0799 -4.0098 -3.8468 -3.7505 -3.7212 -3.6722 -3.6543 -3.5220 -3.3950 -3.3577 -3.2561 -3.2319 -3.1641 -3.1457 -2.8118 -2.7980 -2.7428 -2.7379 -2.6064 -2.5742 -1.7208 -1.7170 -1.6422 -1.6373 -1.5047 -1.5000 -1.4496 -1.4407 -1.0972 -1.0797 -0.7807 -0.6749 -0.3141 -0.3129 0.1269 0.1354 0.5516 0.5594 k =-0.1687 0.3589 0.4272 ( 53271 PWs) bands (ev): -20.2308 -20.2298 -20.0794 -20.0782 -19.8483 -19.8461 -19.7618 -19.7600 -13.7918 -13.7678 -13.7068 -13.6871 -12.7859 -12.7711 -12.7389 -12.7065 -11.6116 -11.5640 -11.5427 -11.5213 -8.7822 -8.7365 -8.6686 -8.6324 -7.9292 -7.9151 -6.9355 -6.8968 -6.6030 -6.6010 -6.5769 -6.5702 -6.1033 -6.0697 -5.9829 -5.9662 -5.4818 -5.4066 -5.0524 -5.0342 -4.9731 -4.9688 -4.6925 -4.6637 -4.5681 -4.5260 -4.4218 -4.4104 -4.3336 -4.3038 -4.1893 -4.1310 -4.0763 -4.0580 -3.8447 -3.7825 -3.7049 -3.6864 -3.5810 -3.5572 -3.3984 -3.3428 -3.2562 -3.2393 -3.1575 -3.1530 -2.8099 -2.7974 -2.7446 -2.7430 -2.5972 -2.5764 -1.7211 -1.7187 -1.6418 -1.6386 -1.5090 -1.5000 -1.4479 -1.4405 -1.0918 -1.0867 -0.7571 -0.6940 -0.3161 -0.3079 0.1243 0.1354 0.5482 0.5607 k =-0.1626 0.3590 0.1404 ( 53240 PWs) bands (ev): -20.2312 -20.2294 -20.0795 -20.0781 -19.8482 -19.8462 -19.7618 -19.7600 -13.7974 -13.7416 -13.7384 -13.6762 -12.8002 -12.7500 -12.7329 -12.7192 -11.6137 -11.5616 -11.5409 -11.5234 -8.7838 -8.7365 -8.6541 -8.6454 -7.9467 -7.8976 -6.9544 -6.8760 -6.6067 -6.5943 -6.5818 -6.5685 -6.0960 -6.0771 -5.9929 -5.9561 -5.5058 -5.3620 -5.1041 -5.0693 -4.9643 -4.8731 -4.7436 -4.6680 -4.6037 -4.5009 -4.4092 -4.4044 -4.3119 -4.3100 -4.1831 -4.1509 -4.1015 -4.0168 -3.8438 -3.7777 -3.7139 -3.6779 -3.6235 -3.5242 -3.3896 -3.3655 -3.2545 -3.2328 -3.1665 -3.1430 -2.8123 -2.7993 -2.7440 -2.7390 -2.5997 -2.5781 -1.7220 -1.7160 -1.6436 -1.6359 -1.5016 -1.5007 -1.4510 -1.4418 -1.0966 -1.0832 -0.7475 -0.7039 -0.3174 -0.3104 0.1227 0.1414 0.5495 0.5592 k = 0.4820 0.3591-0.1348 ( 53219 PWs) bands (ev): -20.2308 -20.2298 -20.0794 -20.0782 -19.8483 -19.8461 -19.7618 -19.7600 -13.7915 -13.7674 -13.7073 -13.6875 -12.7931 -12.7759 -12.7298 -12.7020 -11.5878 -11.5692 -11.5491 -11.5365 -8.8004 -8.7389 -8.6459 -8.6284 -7.9289 -7.9151 -6.9369 -6.8972 -6.6015 -6.6003 -6.5792 -6.5728 -6.0976 -6.0647 -5.9850 -5.9773 -5.4793 -5.4007 -5.0695 -5.0363 -4.9852 -4.9371 -4.7202 -4.6796 -4.5791 -4.5378 -4.3996 -4.3770 -4.3164 -4.3085 -4.1934 -4.1592 -4.1035 -4.0218 -3.7861 -3.7638 -3.7020 -3.6922 -3.6120 -3.5850 -3.3973 -3.3552 -3.2588 -3.2432 -3.1541 -3.1469 -2.8089 -2.8054 -2.7425 -2.7386 -2.5916 -2.5691 -1.7197 -1.7177 -1.6422 -1.6390 -1.5019 -1.5000 -1.4467 -1.4440 -1.0917 -1.0863 -0.7656 -0.7032 -0.3181 -0.3097 0.1252 0.1371 0.5525 0.5635 ------ SPIN DOWN ---------- k = 0.1567 0.3590 0.1462 ( 53262 PWs) bands (ev): -20.1168 -20.1147 -19.9664 -19.9654 -19.7289 -19.7265 -19.6367 -19.6348 -13.7603 -13.7417 -13.6826 -13.6546 -12.7762 -12.7220 -12.7004 -12.6770 -11.6207 -11.5388 -11.5111 -11.5052 -8.7865 -8.7121 -8.6108 -8.5930 -7.8336 -7.7963 -6.8601 -6.8191 -6.5035 -6.4935 -6.1920 -6.1772 -6.0616 -6.0297 -5.9431 -5.9221 -5.4588 -5.3989 -5.0496 -5.0157 -4.9778 -4.9103 -4.6849 -4.6254 -4.5612 -4.5016 -4.3229 -4.2988 -4.2761 -4.2520 -4.1704 -4.1415 -4.0596 -3.9947 -3.7025 -3.6714 -3.6263 -3.6190 -3.5910 -3.4826 -3.3337 -3.2858 -3.2174 -3.1902 -3.0421 -3.0082 -2.7611 -2.7403 -2.4723 -2.4654 -1.3513 -1.3372 -1.2716 -1.2635 -1.2588 -1.2512 -1.1956 -1.1932 -1.0055 -1.0012 -0.8007 -0.7905 -0.5699 -0.4688 -0.1985 -0.1976 0.2483 0.2558 2.2023 2.2100 k = 0.1688 0.3592-0.4274 ( 53271 PWs) bands (ev): -20.1163 -20.1153 -19.9665 -19.9653 -19.7288 -19.7266 -19.6367 -19.6348 -13.7632 -13.7390 -13.6784 -13.6587 -12.7562 -12.7392 -12.7072 -12.6744 -11.5958 -11.5478 -11.5266 -11.5049 -8.7617 -8.7147 -8.6313 -8.5967 -7.8207 -7.8064 -6.8610 -6.8196 -6.5001 -6.4979 -6.1879 -6.1796 -6.0556 -6.0254 -5.9462 -5.9315 -5.4659 -5.3895 -5.0381 -5.0142 -4.9573 -4.9479 -4.6705 -4.6481 -4.5270 -4.4929 -4.3360 -4.3245 -4.2726 -4.2444 -4.1696 -4.1143 -4.0631 -4.0437 -3.7021 -3.6537 -3.6432 -3.6197 -3.5432 -3.5053 -3.3436 -3.2897 -3.2111 -3.1854 -3.0293 -3.0222 -2.7538 -2.7449 -2.4697 -2.4684 -1.3480 -1.3393 -1.2694 -1.2670 -1.2569 -1.2554 -1.1989 -1.1917 -1.0053 -1.0000 -0.7988 -0.7944 -0.5479 -0.4869 -0.2013 -0.1942 0.2455 0.2568 2.1997 2.2116 k = 0.1627 0.3591-0.1406 ( 53240 PWs) bands (ev): -20.1168 -20.1148 -19.9665 -19.9652 -19.7287 -19.7267 -19.6367 -19.6348 -13.7686 -13.7127 -13.7104 -13.6478 -12.7696 -12.7187 -12.7030 -12.6856 -11.5977 -11.5454 -11.5250 -11.5070 -8.7616 -8.7162 -8.6178 -8.6089 -7.8389 -7.7880 -6.8806 -6.7981 -6.5043 -6.4923 -6.1982 -6.1744 -6.0451 -6.0297 -5.9581 -5.9228 -5.4901 -5.3455 -5.0868 -5.0449 -4.9526 -4.8543 -4.7269 -4.6466 -4.5560 -4.4699 -4.3321 -4.3126 -4.2616 -4.2454 -4.1640 -4.1293 -4.0843 -4.0056 -3.6865 -3.6766 -3.6449 -3.6195 -3.5580 -3.4945 -3.3267 -3.3023 -3.2142 -3.1881 -3.0383 -3.0114 -2.7582 -2.7420 -2.4723 -2.4663 -1.3502 -1.3358 -1.2724 -1.2660 -1.2574 -1.2493 -1.1971 -1.1937 -1.0045 -1.0023 -0.8010 -0.7924 -0.5378 -0.4979 -0.2013 -0.1954 0.2433 0.2610 2.2016 2.2097 k = 0.1565-1.0771 0.1466 ( 53194 PWs) bands (ev): -20.0673 -20.0662 -19.9995 -19.9986 -19.6877 -19.6857 -19.6663 -19.6646 -13.7956 -13.7955 -13.6858 -13.6857 -12.7749 -12.7747 -12.7067 -12.7064 -11.5400 -11.5396 -11.5026 -11.5023 -8.6995 -8.6992 -8.5856 -8.5855 -7.7326 -7.7321 -6.7780 -6.7776 -6.4462 -6.4450 -6.1682 -6.1679 -6.1080 -6.1075 -5.9926 -5.9923 -5.5890 -5.5888 -5.2093 -5.2078 -5.1080 -5.1076 -4.8942 -4.8938 -4.5762 -4.5747 -4.3613 -4.3606 -4.3403 -4.3392 -4.2241 -4.2235 -4.0181 -4.0179 -3.7245 -3.7236 -3.6451 -3.6446 -3.5407 -3.5403 -3.1962 -3.1957 -3.1180 -3.1178 -2.9000 -2.8989 -2.4923 -2.4919 -2.4343 -2.4334 -1.3283 -1.3262 -1.3136 -1.3109 -1.2125 -1.2121 -1.1850 -1.1824 -0.9751 -0.9740 -0.6219 -0.6209 -0.4681 -0.4666 -0.0121 -0.0106 0.3101 0.3116 2.2116 2.2139 k = 0.1686-1.0770-0.4270 ( 53170 PWs) bands (ev): -20.0673 -20.0662 -19.9995 -19.9986 -19.6877 -19.6857 -19.6663 -19.6646 -13.7957 -13.7956 -13.6857 -13.6856 -12.7727 -12.7725 -12.7090 -12.7087 -11.5373 -11.5369 -11.5052 -11.5049 -8.6977 -8.6972 -8.5875 -8.5873 -7.7347 -7.7342 -6.7718 -6.7713 -6.4457 -6.4445 -6.1682 -6.1678 -6.0959 -6.0954 -6.0120 -6.0114 -5.5826 -5.5824 -5.2161 -5.2146 -5.1243 -5.1236 -4.8860 -4.8854 -4.5749 -4.5730 -4.3695 -4.3680 -4.3143 -4.3138 -4.1843 -4.1836 -4.0694 -4.0689 -3.7295 -3.7288 -3.6268 -3.6263 -3.5504 -3.5496 -3.1886 -3.1881 -3.1356 -3.1350 -2.8906 -2.8895 -2.4924 -2.4920 -2.4346 -2.4337 -1.3476 -1.3452 -1.2938 -1.2916 -1.2131 -1.2128 -1.1849 -1.1824 -0.9747 -0.9736 -0.6213 -0.6203 -0.4694 -0.4679 -0.0106 -0.0091 0.3077 0.3092 2.2125 2.2148 k = 0.1625-1.0771-0.1402 ( 53228 PWs) bands (ev): -20.0673 -20.0662 -19.9995 -19.9986 -19.6877 -19.6857 -19.6663 -19.6646 -13.7955 -13.7954 -13.6860 -13.6859 -12.7732 -12.7730 -12.7085 -12.7082 -11.5378 -11.5374 -11.5047 -11.5044 -8.6989 -8.6985 -8.5865 -8.5862 -7.7327 -7.7323 -6.7768 -6.7764 -6.4461 -6.4449 -6.1680 -6.1675 -6.0976 -6.0974 -6.0059 -6.0057 -5.5948 -5.5948 -5.1988 -5.1973 -5.1087 -5.1084 -4.8932 -4.8925 -4.5846 -4.5832 -4.3716 -4.3697 -4.3250 -4.3236 -4.1945 -4.1938 -4.0607 -4.0605 -3.7234 -3.7226 -3.6082 -3.6079 -3.5664 -3.5657 -3.1906 -3.1901 -3.1272 -3.1268 -2.8972 -2.8961 -2.4914 -2.4911 -2.4343 -2.4334 -1.3396 -1.3371 -1.3002 -1.2979 -1.2149 -1.2147 -1.1849 -1.1823 -0.9750 -0.9740 -0.6219 -0.6209 -0.4674 -0.4659 -0.0131 -0.0118 0.3106 0.3121 2.2123 2.2145 k =-0.4819 0.3589 0.1346 ( 53219 PWs) bands (ev): -20.1163 -20.1153 -19.9665 -19.9653 -19.7288 -19.7267 -19.6366 -19.6348 -13.7629 -13.7386 -13.6789 -13.6591 -12.7631 -12.7449 -12.6977 -12.6696 -11.5715 -11.5534 -11.5328 -11.5205 -8.7782 -8.7185 -8.6085 -8.5929 -7.8209 -7.8060 -6.8617 -6.8205 -6.5000 -6.4978 -6.1904 -6.1816 -6.0519 -6.0190 -5.9489 -5.9424 -5.4628 -5.3831 -5.0570 -5.0167 -4.9593 -4.9199 -4.6920 -4.6622 -4.5379 -4.4998 -4.3162 -4.2912 -4.2649 -4.2519 -4.1735 -4.1386 -4.0881 -4.0074 -3.6632 -3.6462 -3.6187 -3.6043 -3.5628 -3.5469 -3.3396 -3.3000 -3.2175 -3.2025 -3.0247 -3.0190 -2.7516 -2.7478 -2.4678 -2.4667 -1.3402 -1.3372 -1.2713 -1.2689 -1.2535 -1.2511 -1.1983 -1.1926 -1.0048 -0.9996 -0.7980 -0.7941 -0.5559 -0.4962 -0.2017 -0.1947 0.2468 0.2587 2.1999 2.2120 k =-0.4698 0.3591-0.4391 ( 53244 PWs) bands (ev): -20.1163 -20.1153 -19.9667 -19.9650 -19.7291 -19.7263 -19.6366 -19.6348 -13.7721 -13.7097 -13.7055 -13.6521 -12.7713 -12.7322 -12.7145 -12.6561 -11.5898 -11.5707 -11.5100 -11.5084 -8.8094 -8.6969 -8.5964 -8.5937 -7.8278 -7.7987 -6.8842 -6.8018 -6.5014 -6.4972 -6.1926 -6.1790 -6.0652 -6.0021 -5.9516 -5.9405 -5.4939 -5.3256 -5.1006 -5.0332 -4.9314 -4.9124 -4.7093 -4.6725 -4.5340 -4.4675 -4.3015 -4.2857 -4.2790 -4.2708 -4.1819 -4.1240 -4.1231 -3.9644 -3.6618 -3.6597 -3.6240 -3.6212 -3.5581 -3.5320 -3.3558 -3.2793 -3.2233 -3.1987 -3.0274 -3.0168 -2.7533 -2.7455 -2.4677 -2.4661 -1.3417 -1.3392 -1.2689 -1.2662 -1.2588 -1.2539 -1.2004 -1.1880 -1.0064 -0.9967 -0.7989 -0.7923 -0.5856 -0.4667 -0.2048 -0.1912 0.2415 0.2627 2.1949 2.2175 k =-0.4821-1.0772 0.1350 ( 53184 PWs) bands (ev): -20.0673 -20.0662 -19.9995 -19.9986 -19.6877 -19.6857 -19.6664 -19.6646 -13.7972 -13.7970 -13.6842 -13.6841 -12.7654 -12.7652 -12.7167 -12.7164 -11.5264 -11.5261 -11.5158 -11.5156 -8.6779 -8.6774 -8.6087 -8.6083 -7.7358 -7.7354 -6.7728 -6.7724 -6.4456 -6.4444 -6.1628 -6.1625 -6.1071 -6.1064 -5.9940 -5.9936 -5.5861 -5.5858 -5.2184 -5.2174 -5.1010 -5.1003 -4.9211 -4.9204 -4.5331 -4.5314 -4.4003 -4.3987 -4.3284 -4.3267 -4.1807 -4.1799 -4.0694 -4.0688 -3.7294 -3.7284 -3.6398 -3.6391 -3.5546 -3.5536 -3.1682 -3.1674 -3.1051 -3.1048 -2.9158 -2.9147 -2.4920 -2.4917 -2.4336 -2.4328 -1.3372 -1.3345 -1.3104 -1.3084 -1.2154 -1.2150 -1.1852 -1.1825 -0.9756 -0.9746 -0.6211 -0.6201 -0.4609 -0.4595 -0.0113 -0.0097 0.3106 0.3120 2.2115 2.2138 k =-0.4700-1.0771-0.4387 ( 53192 PWs) bands (ev): -20.0673 -20.0662 -19.9995 -19.9986 -19.6877 -19.6857 -19.6664 -19.6646 -13.7975 -13.7974 -13.6838 -13.6838 -12.7670 -12.7668 -12.7149 -12.7148 -11.5304 -11.5302 -11.5117 -11.5117 -8.6771 -8.6766 -8.6090 -8.6089 -7.7379 -7.7375 -6.7669 -6.7665 -6.4455 -6.4443 -6.1637 -6.1637 -6.1142 -6.1132 -5.9873 -5.9868 -5.5892 -5.5891 -5.2159 -5.2146 -5.1289 -5.1283 -4.8834 -4.8830 -4.5605 -4.5586 -4.3838 -4.3825 -4.3222 -4.3211 -4.2139 -4.2132 -4.0279 -4.0274 -3.7288 -3.7282 -3.6729 -3.6722 -3.5353 -3.5351 -3.1791 -3.1783 -3.0970 -3.0969 -2.9125 -2.9115 -2.4955 -2.4953 -2.4317 -2.4308 -1.3298 -1.3277 -1.3187 -1.3182 -1.2120 -1.2117 -1.1866 -1.1840 -0.9756 -0.9747 -0.6214 -0.6204 -0.4602 -0.4588 -0.0109 -0.0096 0.3088 0.3102 2.2112 2.2135 k =-0.1566 0.3591-0.1464 ( 53262 PWs) bands (ev): -20.1168 -20.1147 -19.9664 -19.9653 -19.7289 -19.7265 -19.6367 -19.6348 -13.7603 -13.7418 -13.6826 -13.6546 -12.7762 -12.7216 -12.7007 -12.6770 -11.6207 -11.5388 -11.5112 -11.5051 -8.7866 -8.7119 -8.6108 -8.5930 -7.8337 -7.7961 -6.8601 -6.8191 -6.5035 -6.4934 -6.1921 -6.1769 -6.0614 -6.0299 -5.9431 -5.9223 -5.4588 -5.3986 -5.0524 -5.0140 -4.9769 -4.9104 -4.6843 -4.6262 -4.5614 -4.5015 -4.3222 -4.2994 -4.2765 -4.2511 -4.1706 -4.1407 -4.0602 -3.9944 -3.7022 -3.6717 -3.6251 -3.6203 -3.5911 -3.4825 -3.3335 -3.2862 -3.2169 -3.1906 -3.0421 -3.0081 -2.7615 -2.7400 -2.4723 -2.4654 -1.3500 -1.3381 -1.2714 -1.2638 -1.2587 -1.2515 -1.1967 -1.1920 -1.0050 -1.0016 -0.8008 -0.7904 -0.5700 -0.4689 -0.1988 -0.1972 0.2483 0.2558 2.2039 2.2084 k =-0.1687 0.3589 0.4272 ( 53271 PWs) bands (ev): -20.1163 -20.1153 -19.9665 -19.9653 -19.7288 -19.7266 -19.6367 -19.6348 -13.7632 -13.7391 -13.6784 -13.6588 -12.7562 -12.7392 -12.7072 -12.6744 -11.5957 -11.5477 -11.5266 -11.5050 -8.7616 -8.7149 -8.6314 -8.5967 -7.8209 -7.8062 -6.8606 -6.8200 -6.5002 -6.4977 -6.1874 -6.1800 -6.0555 -6.0254 -5.9462 -5.9316 -5.4657 -5.3897 -5.0384 -5.0135 -4.9555 -4.9504 -4.6700 -4.6488 -4.5274 -4.4924 -4.3351 -4.3237 -4.2741 -4.2447 -4.1700 -4.1132 -4.0633 -4.0439 -3.7020 -3.6529 -3.6435 -3.6200 -3.5437 -3.5050 -3.3433 -3.2903 -3.2105 -3.1857 -3.0293 -3.0222 -2.7546 -2.7442 -2.4699 -2.4681 -1.3463 -1.3407 -1.2697 -1.2668 -1.2573 -1.2552 -1.1983 -1.1923 -1.0050 -1.0003 -0.7993 -0.7938 -0.5482 -0.4868 -0.2015 -0.1938 0.2459 0.2563 2.2001 2.2112 k =-0.1626 0.3590 0.1404 ( 53240 PWs) bands (ev): -20.1168 -20.1148 -19.9666 -19.9652 -19.7287 -19.7267 -19.6367 -19.6348 -13.7686 -13.7127 -13.7103 -13.6478 -12.7696 -12.7186 -12.7032 -12.6855 -11.5978 -11.5454 -11.5249 -11.5070 -8.7620 -8.7158 -8.6180 -8.6087 -7.8390 -7.7879 -6.8803 -6.7984 -6.5043 -6.4922 -6.1980 -6.1746 -6.0453 -6.0296 -5.9578 -5.9231 -5.4900 -5.3455 -5.0883 -5.0435 -4.9520 -4.8547 -4.7268 -4.6474 -4.5560 -4.4703 -4.3317 -4.3111 -4.2608 -4.2477 -4.1638 -4.1289 -4.0842 -4.0056 -3.6865 -3.6757 -3.6459 -3.6192 -3.5578 -3.4949 -3.3263 -3.3027 -3.2136 -3.1886 -3.0384 -3.0114 -2.7588 -2.7415 -2.4723 -2.4663 -1.3485 -1.3372 -1.2722 -1.2666 -1.2574 -1.2490 -1.1985 -1.1924 -1.0041 -1.0028 -0.8013 -0.7922 -0.5379 -0.4979 -0.2011 -0.1954 0.2432 0.2612 2.2020 2.2094 k = 0.4820 0.3591-0.1348 ( 53219 PWs) bands (ev): -20.1163 -20.1153 -19.9665 -19.9653 -19.7288 -19.7267 -19.6366 -19.6348 -13.7629 -13.7387 -13.6789 -13.6591 -12.7633 -12.7446 -12.6977 -12.6696 -11.5716 -11.5534 -11.5327 -11.5204 -8.7785 -8.7180 -8.6086 -8.5929 -7.8207 -7.8062 -6.8619 -6.8203 -6.5000 -6.4977 -6.1906 -6.1814 -6.0516 -6.0193 -5.9493 -5.9421 -5.4629 -5.3833 -5.0553 -5.0177 -4.9619 -4.9178 -4.6908 -4.6632 -4.5389 -4.4989 -4.3158 -4.2925 -4.2629 -4.2531 -4.1726 -4.1396 -4.0876 -4.0075 -3.6648 -3.6459 -3.6185 -3.6030 -3.5632 -3.5469 -3.3396 -3.2999 -3.2177 -3.2024 -3.0246 -3.0190 -2.7517 -2.7477 -2.4680 -2.4665 -1.3389 -1.3385 -1.2708 -1.2693 -1.2536 -1.2512 -1.1990 -1.1919 -1.0046 -0.9999 -0.7978 -0.7943 -0.5557 -0.4964 -0.2021 -0.1943 0.2476 0.2579 2.2003 2.2116 highest occupied, lowest unoccupied level (ev): 0.5747 2.1949 ! total energy = -693.89494851 Ry Harris-Foulkes estimate = -693.89494851 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -772.18240984 Ry hartree contribution = 456.78707135 Ry xc contribution = -174.38724226 Ry ewald contribution = -204.11236776 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00047363 0.00015005 0.00056070 atom 3 type 3 force = 0.00069986 0.00089747 -0.00039925 atom 4 type 2 force = -0.00042560 -0.00016652 -0.00134058 atom 5 type 4 force = -0.00001857 0.00113528 -0.00009911 atom 6 type 2 force = -0.00063470 -0.00048531 0.00049926 atom 7 type 4 force = -0.00036707 0.00014164 0.00055599 atom 8 type 4 force = 0.00053005 -0.00019820 -0.00053195 atom 9 type 4 force = 0.00048332 -0.00067629 0.00034676 atom 10 type 2 force = 0.00016226 0.00018670 -0.00074441 atom 11 type 2 force = 0.00090322 -0.00065555 0.00002124 atom 12 type 4 force = -0.00072241 -0.00031234 0.00026157 atom 13 type 4 force = 0.00037480 0.00021913 0.00015928 atom 14 type 4 force = 0.00007776 -0.00083827 0.00066567 atom 15 type 2 force = -0.00095524 -0.00022052 0.00039023 atom 16 type 3 force = 0.00047363 -0.00015005 -0.00056070 atom 17 type 3 force = -0.00069986 -0.00089747 0.00039925 atom 18 type 2 force = 0.00042560 0.00016652 0.00134058 atom 19 type 4 force = 0.00001857 -0.00113528 0.00009911 atom 20 type 2 force = 0.00063470 0.00048531 -0.00049926 atom 21 type 4 force = 0.00036707 -0.00014164 -0.00055599 atom 22 type 4 force = -0.00053005 0.00019820 0.00053195 atom 23 type 4 force = -0.00048332 0.00067629 -0.00034676 atom 24 type 2 force = -0.00016226 -0.00018670 0.00074441 atom 25 type 2 force = -0.00090322 0.00065555 -0.00002124 atom 26 type 4 force = 0.00072241 0.00031234 -0.00026157 atom 27 type 4 force = -0.00037480 -0.00021913 -0.00015928 atom 28 type 4 force = -0.00007776 0.00083827 -0.00066567 atom 29 type 2 force = 0.00095524 0.00022052 -0.00039023 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = 0.00059501 0.00041259 -0.00049868 atom 32 type 3 force = -0.00059073 0.00084957 0.00054499 atom 33 type 2 force = 0.00097994 -0.00011890 0.00120053 atom 34 type 4 force = -0.00002698 0.00106332 0.00003069 atom 35 type 2 force = 0.00071812 -0.00043254 -0.00056187 atom 36 type 4 force = 0.00028636 0.00011776 -0.00051681 atom 37 type 4 force = -0.00051054 -0.00024566 0.00047926 atom 38 type 4 force = -0.00053314 -0.00067433 -0.00034665 atom 39 type 2 force = -0.00049409 -0.00004006 0.00068942 atom 40 type 2 force = -0.00077365 -0.00070282 0.00003568 atom 41 type 4 force = 0.00070775 -0.00027070 -0.00026874 atom 42 type 4 force = -0.00041110 0.00023720 -0.00010296 atom 43 type 4 force = -0.00009584 -0.00087309 -0.00068974 atom 44 type 2 force = 0.00053650 -0.00043757 -0.00022413 atom 45 type 3 force = -0.00059501 -0.00041259 0.00049868 atom 46 type 3 force = 0.00059073 -0.00084957 -0.00054499 atom 47 type 2 force = -0.00097994 0.00011890 -0.00120053 atom 48 type 4 force = 0.00002698 -0.00106332 -0.00003069 atom 49 type 2 force = -0.00071812 0.00043254 0.00056187 atom 50 type 4 force = -0.00028636 -0.00011776 0.00051681 atom 51 type 4 force = 0.00051054 0.00024566 -0.00047926 atom 52 type 4 force = 0.00053314 0.00067433 0.00034665 atom 53 type 2 force = 0.00049409 0.00004006 -0.00068942 atom 54 type 2 force = 0.00077365 0.00070282 -0.00003568 atom 55 type 4 force = -0.00070775 0.00027070 0.00026874 atom 56 type 4 force = 0.00041110 -0.00023720 0.00010296 atom 57 type 4 force = 0.00009584 0.00087309 0.00068974 atom 58 type 2 force = -0.00053650 0.00043757 0.00022413 Total force = 0.007221 Total SCF correction = 0.000099 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.27 0.00000035 0.00000012 -0.00000350 0.05 0.02 -0.51 0.00000012 0.00000688 -0.00000045 0.02 1.01 -0.07 -0.00000350 -0.00000045 -0.00000171 -0.51 -0.07 -0.25 number of scf cycles = 27 number of bfgs steps = 26 enthalpy old = -693.8948311563 Ry enthalpy new = -693.8949485122 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0212205788 bohr new conv_thr = 0.0000000117 Ry new unit-cell volume = 4184.19953 a.u.^3 ( 620.03439 Ang^3 ) density = 1.40207 g/cm^3 CELL_PARAMETERS (angstrom) 10.779829863 -0.001390652 0.227306322 -0.000605647 4.795655348 0.001409733 -0.219419355 0.003436162 11.989149788 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.829304254 0.966900266 12.138689575 O 0.516276213 0.931946597 10.405426906 C 9.408678384 2.372732554 10.275464560 H 9.031115850 3.174009119 9.643726587 C 0.729046355 2.550273577 8.678619245 H 1.421405440 1.838847497 8.214772134 H 1.320983199 3.357524043 9.136931716 H 0.085141190 3.002397767 7.915322606 C 8.561373764 1.919824282 11.303999952 C 7.236410891 2.615052058 11.511614900 H 7.600816277 3.388480022 0.288937437 H 6.487920625 1.901841964 11.876947497 H 6.883337426 3.102789637 10.594981371 C -0.077261215 1.889640784 9.770822273 O 1.730500607 3.830800592 0.079176268 O 10.043528648 3.865754261 1.812438948 C 1.151126477 2.424968304 1.942401294 H 1.528689011 1.623691739 2.574139256 C 9.830758506 2.247427281 3.539246598 H 9.138399421 2.958853361 4.003093720 H 9.238821662 1.440176815 3.080934128 H 10.474663682 1.795303091 4.302543249 C 1.998431097 2.877876576 0.913865892 C 3.323393969 2.182648800 0.706250943 H 2.958988584 1.409220836 11.928928417 H 4.071884236 2.895858894 0.340918357 H 3.676467435 1.694911221 1.622884473 C 10.637066076 2.908060074 2.447043581 Cu 5.279902436 2.398850429 6.108932922 O 7.014370731 3.356334586 6.195244419 O 4.540454236 3.332997363 7.687711714 C 6.431335698 -0.024207108 8.047825842 H 6.807754766 0.777935943 8.679292058 C 4.330379042 0.152006820 9.416560824 H 3.638155232 4.234953072 9.881372219 H 3.737294644 0.959785734 8.960907131 H 4.974891257 0.603175645 10.179978531 C 7.279713737 4.314564074 7.024675720 C 8.604757797 0.214725896 6.812489341 H 8.456765872 0.990888951 6.045818436 H 9.352224616 4.297696460 6.447354744 H 8.959213975 0.704065340 7.727767307 C 5.135292397 4.288614787 8.324737614 O 3.545434140 1.441366272 6.022621425 O 6.019350625 1.464703495 4.530154140 C 4.128469163 4.821907966 4.170040002 H 3.752050094 4.019764915 3.538573786 C 6.229425829 4.645694038 2.801305030 H 6.921649629 0.562747786 2.336493625 H 6.822510217 3.837915124 3.256958712 H 5.584913604 4.194525213 2.037887323 C 3.280091124 0.483136784 5.193190134 C 1.955047064 4.582974962 5.405376503 H 2.103038989 3.806811907 6.172047408 H 1.207580245 0.500004398 5.770511110 H 1.600590886 4.093635518 4.490098547 C 5.424512475 0.509086071 3.893128240 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.61069, renormalised to 178.00000 total cpu time spent up to now is 9883.9 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.9 total cpu time spent up to now is 9937.9 secs total energy = -693.86367576 Ry Harris-Foulkes estimate = -691.53117346 Ry estimated scf accuracy < 0.02957955 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.36 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.66E-05, avg # of iterations = 4.6 total cpu time spent up to now is 9980.9 secs total energy = -693.88119368 Ry Harris-Foulkes estimate = -693.93477517 Ry estimated scf accuracy < 0.17026790 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.31 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.66E-05, avg # of iterations = 4.0 total cpu time spent up to now is 10010.8 secs total energy = -693.89611831 Ry Harris-Foulkes estimate = -693.89815877 Ry estimated scf accuracy < 0.01127599 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.33E-06, avg # of iterations = 1.6 total cpu time spent up to now is 10028.6 secs total energy = -693.89372812 Ry Harris-Foulkes estimate = -693.89647404 Ry estimated scf accuracy < 0.00651823 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.66E-06, avg # of iterations = 3.1 total cpu time spent up to now is 10053.7 secs total energy = -693.89507934 Ry Harris-Foulkes estimate = -693.89508343 Ry estimated scf accuracy < 0.00002347 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-08, avg # of iterations = 5.0 total cpu time spent up to now is 10099.4 secs total energy = -693.89511798 Ry Harris-Foulkes estimate = -693.89513488 Ry estimated scf accuracy < 0.00006648 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-08, avg # of iterations = 3.0 total cpu time spent up to now is 10123.7 secs total energy = -693.89511812 Ry Harris-Foulkes estimate = -693.89512168 Ry estimated scf accuracy < 0.00001450 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.14E-09, avg # of iterations = 3.0 total cpu time spent up to now is 10143.9 secs total energy = -693.89511735 Ry Harris-Foulkes estimate = -693.89511916 Ry estimated scf accuracy < 0.00000423 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.38E-09, avg # of iterations = 4.0 total cpu time spent up to now is 10172.9 secs total energy = -693.89511848 Ry Harris-Foulkes estimate = -693.89511856 Ry estimated scf accuracy < 0.00000025 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 10 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.43E-10, avg # of iterations = 3.4 total cpu time spent up to now is 10200.2 secs total energy = -693.89511851 Ry Harris-Foulkes estimate = -693.89511853 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 11 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.14E-11, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 8.5776 magn: 0.6244 constr: 0.0000 atom: 2 charge: 3.4861 magn: 0.0642 constr: 0.0000 atom: 3 charge: 3.4872 magn: 0.0639 constr: 0.0000 atom: 4 charge: 0.6313 magn: 0.0013 constr: 0.0000 atom: 5 charge: 0.3749 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6426 magn: 0.0018 constr: 0.0000 atom: 7 charge: 0.4322 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.3934 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4063 magn: 0.0004 constr: 0.0000 atom: 10 charge: 0.6163 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6400 magn: 0.0018 constr: 0.0000 atom: 12 charge: 0.3996 magn: -0.0001 constr: 0.0000 atom: 13 charge: 0.4284 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.3969 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6123 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.4861 magn: 0.0642 constr: 0.0000 atom: 17 charge: 3.4872 magn: 0.0639 constr: 0.0000 atom: 18 charge: 0.6313 magn: 0.0013 constr: 0.0000 atom: 19 charge: 0.3749 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6426 magn: 0.0018 constr: 0.0000 atom: 21 charge: 0.4322 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.3934 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4063 magn: 0.0004 constr: 0.0000 atom: 24 charge: 0.6163 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6400 magn: 0.0018 constr: 0.0000 atom: 26 charge: 0.3996 magn: -0.0001 constr: 0.0000 atom: 27 charge: 0.4284 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.3969 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6123 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5772 magn: 0.6245 constr: 0.0000 atom: 31 charge: 3.4876 magn: 0.0641 constr: 0.0000 atom: 32 charge: 3.4872 magn: 0.0640 constr: 0.0000 atom: 33 charge: 0.6313 magn: 0.0013 constr: 0.0000 atom: 34 charge: 0.3758 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6438 magn: 0.0018 constr: 0.0000 atom: 36 charge: 0.4320 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.3939 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4046 magn: 0.0004 constr: 0.0000 atom: 39 charge: 0.6149 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6397 magn: 0.0018 constr: 0.0000 atom: 41 charge: 0.3991 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4281 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.3962 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6143 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.4876 magn: 0.0641 constr: 0.0000 atom: 46 charge: 3.4872 magn: 0.0640 constr: 0.0000 atom: 47 charge: 0.6313 magn: 0.0013 constr: 0.0000 atom: 48 charge: 0.3758 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6438 magn: 0.0018 constr: 0.0000 atom: 50 charge: 0.4320 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.3939 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4046 magn: 0.0004 constr: 0.0000 atom: 53 charge: 0.6149 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6397 magn: 0.0018 constr: 0.0000 atom: 55 charge: 0.3991 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4281 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.3962 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6143 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 10228.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1564 0.3584 0.1461 ( 53262 PWs) bands (ev): -20.2524 -20.2500 -20.1008 -20.0992 -19.8684 -19.8659 -19.7822 -19.7800 -13.8099 -13.7910 -13.7320 -13.7043 -12.8280 -12.7740 -12.7561 -12.7319 -11.6590 -11.5790 -11.5517 -11.5470 -8.8250 -8.7536 -8.6638 -8.6469 -7.9609 -7.9250 -6.9566 -6.9171 -6.6277 -6.6168 -6.5980 -6.5915 -6.1252 -6.0953 -6.0017 -5.9783 -5.5021 -5.4429 -5.0974 -5.0627 -5.0201 -4.9615 -4.7324 -4.6709 -4.6335 -4.5606 -4.4279 -4.4012 -4.3507 -4.3254 -4.2173 -4.1775 -4.0955 -4.0279 -3.8583 -3.7634 -3.7398 -3.6937 -3.6700 -3.5356 -3.4191 -3.3813 -3.2817 -3.2553 -3.1850 -3.1663 -2.8310 -2.8188 -2.7652 -2.7614 -2.6259 -2.5950 -1.7413 -1.7375 -1.6629 -1.6586 -1.5247 -1.5215 -1.4716 -1.4619 -1.1164 -1.0990 -0.7989 -0.6942 -0.3359 -0.3344 0.1032 0.1112 0.5307 0.5401 k = 0.1685 0.3586-0.4272 ( 53271 PWs) bands (ev): -20.2520 -20.2503 -20.1008 -20.0992 -19.8683 -19.8659 -19.7822 -19.7801 -13.8125 -13.7886 -13.7280 -13.7083 -12.8072 -12.7932 -12.7614 -12.7293 -11.6347 -11.5882 -11.5671 -11.5460 -8.7997 -8.7541 -8.6862 -8.6514 -7.9486 -7.9345 -6.9572 -6.9178 -6.6246 -6.6216 -6.5969 -6.5908 -6.1228 -6.0898 -6.0033 -5.9868 -5.5087 -5.4341 -5.0804 -5.0640 -5.0032 -4.9972 -4.7204 -4.6912 -4.5896 -4.5542 -4.4426 -4.4323 -4.3519 -4.3260 -4.2065 -4.1460 -4.0940 -4.0752 -3.8561 -3.7957 -3.7252 -3.7074 -3.5961 -3.5705 -3.4223 -3.3670 -3.2815 -3.2628 -3.1785 -3.1736 -2.8284 -2.8184 -2.7683 -2.7654 -2.6177 -2.5964 -1.7416 -1.7391 -1.6628 -1.6595 -1.5288 -1.5217 -1.4698 -1.4618 -1.1114 -1.1054 -0.7756 -0.7131 -0.3377 -0.3296 0.0997 0.1120 0.5279 0.5409 k = 0.1625 0.3585-0.1405 ( 53240 PWs) bands (ev): -20.2523 -20.2500 -20.1009 -20.0991 -19.8683 -19.8660 -19.7822 -19.7800 -13.8180 -13.7628 -13.7590 -13.6975 -12.8216 -12.7720 -12.7556 -12.7418 -11.6367 -11.5856 -11.5655 -11.5482 -8.8006 -8.7548 -8.6723 -8.6638 -7.9660 -7.9170 -6.9761 -6.8971 -6.6279 -6.6156 -6.6017 -6.5889 -6.1155 -6.0969 -6.0135 -5.9765 -5.5326 -5.3910 -5.1290 -5.0987 -4.9948 -4.9055 -4.7727 -4.6920 -4.6249 -4.5280 -4.4301 -4.4281 -4.3321 -4.3295 -4.1980 -4.1702 -4.1176 -4.0345 -3.8556 -3.7911 -3.7352 -3.6971 -3.6376 -3.5385 -3.4139 -3.3892 -3.2796 -3.2565 -3.1871 -3.1638 -2.8317 -2.8195 -2.7668 -2.7624 -2.6207 -2.5976 -1.7424 -1.7366 -1.6644 -1.6571 -1.5224 -1.5213 -1.4726 -1.4635 -1.1160 -1.1022 -0.7658 -0.7233 -0.3386 -0.3325 0.0989 0.1173 0.5291 0.5396 k = 0.1562-1.0754 0.1465 ( 53194 PWs) bands (ev): -20.2042 -20.2025 -20.1337 -20.1322 -19.8279 -19.8256 -19.8119 -19.8098 -13.8436 -13.8436 -13.7336 -13.7335 -12.8244 -12.8240 -12.7624 -12.7620 -11.5803 -11.5795 -11.5443 -11.5437 -8.7376 -8.7372 -8.6413 -8.6412 -7.8662 -7.8649 -6.8796 -6.8795 -6.6085 -6.6085 -6.5503 -6.5486 -6.1693 -6.1689 -6.0472 -6.0468 -5.6287 -5.6280 -5.2512 -5.2479 -5.1588 -5.1578 -4.9388 -4.9383 -4.6424 -4.6408 -4.4815 -4.4809 -4.4103 -4.4095 -4.2510 -4.2510 -4.0472 -4.0470 -3.7991 -3.7990 -3.7789 -3.7773 -3.6163 -3.6161 -3.2555 -3.2549 -3.2066 -3.2060 -3.0373 -3.0356 -2.7388 -2.7386 -2.6497 -2.6491 -2.5290 -2.5288 -1.7822 -1.7815 -1.6416 -1.6403 -1.5002 -1.4991 -1.4216 -1.4209 -1.0302 -1.0294 -0.6919 -0.6908 -0.0692 -0.0678 0.1351 0.1360 0.5496 0.5506 k = 0.1683-1.0752-0.4268 ( 53170 PWs) bands (ev): -20.2042 -20.2025 -20.1337 -20.1322 -19.8279 -19.8256 -19.8119 -19.8098 -13.8438 -13.8437 -13.7335 -13.7334 -12.8223 -12.8219 -12.7646 -12.7642 -11.5779 -11.5770 -11.5467 -11.5461 -8.7357 -8.7352 -8.6432 -8.6431 -7.8682 -7.8668 -6.8738 -6.8736 -6.6088 -6.6088 -6.5499 -6.5482 -6.1591 -6.1587 -6.0636 -6.0630 -5.6207 -5.6199 -5.2577 -5.2544 -5.1796 -5.1791 -4.9302 -4.9297 -4.6326 -4.6307 -4.4914 -4.4904 -4.3905 -4.3886 -4.2115 -4.2110 -4.0956 -4.0951 -3.8082 -3.8074 -3.7827 -3.7815 -3.5995 -3.5986 -3.2528 -3.2524 -3.2199 -3.2188 -3.0343 -3.0324 -2.7398 -2.7397 -2.6219 -2.6209 -2.5520 -2.5515 -1.7830 -1.7823 -1.6416 -1.6403 -1.5005 -1.4993 -1.4203 -1.4197 -1.0297 -1.0290 -0.6931 -0.6919 -0.0673 -0.0660 0.1303 0.1314 0.5522 0.5532 k = 0.1623-1.0753-0.1401 ( 53228 PWs) bands (ev): -20.2042 -20.2025 -20.1338 -20.1322 -19.8279 -19.8256 -19.8119 -19.8098 -13.8435 -13.8435 -13.7337 -13.7337 -12.8227 -12.8223 -12.7641 -12.7637 -11.5783 -11.5775 -11.5462 -11.5456 -8.7368 -8.7364 -8.6422 -8.6421 -7.8663 -7.8650 -6.8785 -6.8784 -6.6086 -6.6085 -6.5501 -6.5485 -6.1611 -6.1607 -6.0580 -6.0577 -5.6340 -5.6333 -5.2416 -5.2379 -5.1576 -5.1562 -4.9401 -4.9394 -4.6548 -4.6533 -4.4748 -4.4734 -4.4090 -4.4072 -4.2213 -4.2212 -4.0886 -4.0883 -3.7930 -3.7920 -3.7682 -3.7668 -3.6209 -3.6201 -3.2441 -3.2437 -3.2238 -3.2236 -3.0363 -3.0346 -2.7386 -2.7385 -2.6290 -2.6285 -2.5461 -2.5460 -1.7808 -1.7801 -1.6415 -1.6402 -1.5009 -1.4999 -1.4217 -1.4211 -1.0299 -1.0292 -0.6917 -0.6906 -0.0712 -0.0701 0.1368 0.1374 0.5502 0.5511 k =-0.4812 0.3583 0.1345 ( 53219 PWs) bands (ev): -20.2520 -20.2503 -20.1009 -20.0992 -19.8684 -19.8660 -19.7821 -19.7800 -13.8122 -13.7882 -13.7285 -13.7087 -12.8142 -12.7981 -12.7524 -12.7249 -11.6118 -11.5926 -11.5738 -11.5608 -8.8169 -8.7572 -8.6642 -8.6472 -7.9485 -7.9341 -6.9582 -6.9188 -6.6226 -6.6216 -6.5989 -6.5931 -6.1176 -6.0847 -6.0049 -5.9976 -5.5064 -5.4287 -5.0984 -5.0647 -5.0129 -4.9687 -4.7489 -4.7062 -4.5993 -4.5640 -4.4214 -4.3969 -4.3406 -4.3273 -4.2118 -4.1740 -4.1199 -4.0395 -3.7996 -3.7783 -3.7217 -3.7131 -3.6264 -3.5967 -3.4199 -3.3804 -3.2827 -3.2676 -3.1744 -3.1686 -2.8298 -2.8243 -2.7649 -2.7621 -2.6118 -2.5901 -1.7402 -1.7381 -1.6631 -1.6600 -1.5232 -1.5201 -1.4679 -1.4661 -1.1105 -1.1059 -0.7838 -0.7221 -0.3399 -0.3314 0.1006 0.1139 0.5324 0.5436 k =-0.4691 0.3585-0.4388 ( 53244 PWs) bands (ev): -20.2520 -20.2503 -20.1010 -20.0991 -19.8686 -19.8657 -19.7821 -19.7800 -13.8213 -13.7601 -13.7544 -13.7016 -12.8214 -12.7875 -12.7681 -12.7115 -11.6296 -11.6092 -11.5515 -11.5492 -8.8476 -8.7368 -8.6511 -8.6482 -7.9553 -7.9271 -6.9796 -6.9009 -6.6231 -6.6212 -6.6019 -6.5899 -6.1333 -6.0685 -6.0077 -5.9936 -5.5361 -5.3727 -5.1425 -5.0848 -4.9752 -4.9656 -4.7636 -4.7228 -4.5913 -4.5241 -4.4125 -4.4064 -4.3542 -4.3372 -4.2234 -4.1540 -4.1533 -3.9996 -3.7954 -3.7812 -3.7195 -3.7177 -3.6501 -3.5830 -3.4351 -3.3592 -3.2924 -3.2662 -3.1738 -3.1671 -2.8240 -2.8226 -2.7676 -2.7657 -2.6213 -2.5791 -1.7419 -1.7380 -1.6646 -1.6587 -1.5283 -1.5239 -1.4650 -1.4622 -1.1113 -1.1018 -0.8167 -0.6924 -0.3417 -0.3267 0.0950 0.1172 0.5273 0.5485 k =-0.4814-1.0754 0.1349 ( 53184 PWs) bands (ev): -20.2042 -20.2026 -20.1337 -20.1322 -19.8279 -19.8256 -19.8119 -19.8098 -13.8452 -13.8451 -13.7320 -13.7319 -12.8154 -12.8149 -12.7719 -12.7715 -11.5671 -11.5666 -11.5569 -11.5565 -8.7164 -8.7159 -8.6637 -8.6634 -7.8695 -7.8682 -6.8741 -6.8740 -6.6063 -6.6063 -6.5498 -6.5482 -6.1707 -6.1700 -6.0460 -6.0456 -5.6247 -5.6239 -5.2596 -5.2571 -5.1492 -5.1477 -4.9659 -4.9650 -4.5916 -4.5899 -4.5161 -4.5149 -4.4110 -4.4098 -4.2115 -4.2111 -4.0976 -4.0968 -3.8095 -3.8082 -3.7810 -3.7792 -3.6041 -3.6034 -3.2314 -3.2306 -3.2001 -3.1989 -3.0535 -3.0517 -2.7392 -2.7390 -2.6330 -2.6321 -2.5534 -2.5529 -1.7806 -1.7799 -1.6407 -1.6394 -1.5022 -1.5011 -1.4225 -1.4218 -1.0294 -1.0286 -0.6838 -0.6827 -0.0684 -0.0670 0.1368 0.1375 0.5450 0.5460 k =-0.4693-1.0753-0.4384 ( 53192 PWs) bands (ev): -20.2042 -20.2026 -20.1337 -20.1322 -19.8279 -19.8256 -19.8119 -19.8098 -13.8455 -13.8454 -13.7316 -13.7316 -12.8170 -12.8166 -12.7702 -12.7699 -11.5706 -11.5704 -11.5533 -11.5531 -8.7157 -8.7153 -8.6639 -8.6639 -7.8714 -7.8701 -6.8688 -6.8688 -6.6066 -6.6066 -6.5495 -6.5480 -6.1759 -6.1755 -6.0411 -6.0405 -5.6277 -5.6268 -5.2559 -5.2535 -5.1764 -5.1760 -4.9317 -4.9309 -4.6197 -4.6179 -4.5038 -4.5025 -4.3983 -4.3972 -4.2413 -4.2411 -4.0562 -4.0558 -3.8381 -3.8379 -3.7804 -3.7793 -3.5929 -3.5929 -3.2464 -3.2461 -3.1852 -3.1843 -3.0476 -3.0460 -2.7399 -2.7397 -2.6507 -2.6499 -2.5392 -2.5387 -1.7818 -1.7811 -1.6415 -1.6402 -1.5044 -1.5034 -1.4189 -1.4183 -1.0299 -1.0292 -0.6837 -0.6825 -0.0687 -0.0676 0.1351 0.1356 0.5458 0.5467 k =-0.1563 0.3585-0.1463 ( 53262 PWs) bands (ev): -20.2523 -20.2500 -20.1008 -20.0992 -19.8684 -19.8658 -19.7822 -19.7800 -13.8098 -13.7911 -13.7320 -13.7043 -12.8281 -12.7736 -12.7564 -12.7319 -11.6590 -11.5789 -11.5518 -11.5469 -8.8252 -8.7534 -8.6639 -8.6468 -7.9610 -7.9249 -6.9565 -6.9171 -6.6276 -6.6169 -6.5981 -6.5914 -6.1248 -6.0956 -6.0017 -5.9785 -5.5022 -5.4425 -5.0983 -5.0631 -5.0192 -4.9616 -4.7316 -4.6720 -4.6335 -4.5606 -4.4268 -4.4031 -4.3506 -4.3242 -4.2173 -4.1770 -4.0959 -4.0278 -3.8585 -3.7640 -3.7396 -3.6935 -3.6696 -3.5359 -3.4188 -3.3815 -3.2810 -3.2558 -3.1851 -3.1661 -2.8316 -2.8186 -2.7655 -2.7608 -2.6255 -2.5956 -1.7412 -1.7376 -1.6631 -1.6584 -1.5254 -1.5207 -1.4714 -1.4622 -1.1163 -1.0991 -0.7989 -0.6943 -0.3361 -0.3342 0.1030 0.1115 0.5312 0.5397 k =-0.1684 0.3583 0.4270 ( 53271 PWs) bands (ev): -20.2520 -20.2503 -20.1009 -20.0992 -19.8683 -19.8659 -19.7821 -19.7801 -13.8124 -13.7887 -13.7279 -13.7083 -12.8073 -12.7930 -12.7614 -12.7294 -11.6347 -11.5881 -11.5672 -11.5460 -8.7996 -8.7542 -8.6863 -8.6514 -7.9486 -7.9345 -6.9569 -6.9180 -6.6244 -6.6218 -6.5971 -6.5906 -6.1228 -6.0898 -6.0033 -5.9868 -5.5084 -5.4344 -5.0806 -5.0633 -5.0034 -4.9979 -4.7198 -4.6920 -4.5900 -4.5533 -4.4419 -4.4311 -4.3549 -4.3245 -4.2072 -4.1453 -4.0944 -4.0750 -3.8561 -3.7962 -3.7248 -3.7074 -3.5956 -3.5709 -3.4216 -3.3678 -3.2807 -3.2632 -3.1780 -3.1741 -2.8298 -2.8172 -2.7678 -2.7658 -2.6172 -2.5971 -1.7415 -1.7392 -1.6627 -1.6596 -1.5296 -1.5207 -1.4696 -1.4621 -1.1109 -1.1059 -0.7755 -0.7132 -0.3377 -0.3296 0.1003 0.1115 0.5280 0.5409 k =-0.1624 0.3584 0.1403 ( 53240 PWs) bands (ev): -20.2523 -20.2500 -20.1009 -20.0991 -19.8683 -19.8660 -19.7822 -19.7800 -13.8180 -13.7628 -13.7590 -13.6975 -12.8217 -12.7718 -12.7557 -12.7419 -11.6368 -11.5856 -11.5652 -11.5483 -8.8009 -8.7545 -8.6724 -8.6636 -7.9661 -7.9169 -6.9758 -6.8973 -6.6279 -6.6155 -6.6018 -6.5889 -6.1155 -6.0970 -6.0132 -5.9767 -5.5326 -5.3909 -5.1296 -5.0983 -4.9950 -4.9052 -4.7728 -4.6929 -4.6249 -4.5282 -4.4304 -4.4243 -4.3349 -4.3300 -4.1977 -4.1694 -4.1179 -4.0345 -3.8555 -3.7912 -3.7348 -3.6975 -3.6377 -3.5384 -3.4127 -3.3903 -3.2787 -3.2574 -3.1872 -3.1637 -2.8319 -2.8195 -2.7668 -2.7621 -2.6197 -2.5988 -1.7423 -1.7366 -1.6644 -1.6570 -1.5223 -1.5214 -1.4727 -1.4634 -1.1157 -1.1025 -0.7662 -0.7229 -0.3386 -0.3324 0.0988 0.1174 0.5293 0.5394 k = 0.4813 0.3585-0.1347 ( 53219 PWs) bands (ev): -20.2520 -20.2503 -20.1009 -20.0992 -19.8684 -19.8660 -19.7821 -19.7800 -13.8122 -13.7882 -13.7285 -13.7087 -12.8144 -12.7978 -12.7525 -12.7248 -11.6119 -11.5927 -11.5737 -11.5608 -8.8172 -8.7569 -8.6642 -8.6472 -7.9484 -7.9342 -6.9583 -6.9186 -6.6226 -6.6216 -6.5992 -6.5929 -6.1172 -6.0850 -6.0053 -5.9972 -5.5062 -5.4291 -5.0982 -5.0641 -5.0139 -4.9682 -4.7470 -4.7076 -4.6003 -4.5634 -4.4212 -4.3997 -4.3363 -4.3294 -4.2109 -4.1746 -4.1195 -4.0398 -3.7998 -3.7781 -3.7217 -3.7131 -3.6263 -3.5968 -3.4201 -3.3802 -3.2836 -3.2668 -3.1749 -3.1680 -2.8288 -2.8254 -2.7653 -2.7616 -2.6117 -2.5901 -1.7402 -1.7382 -1.6631 -1.6600 -1.5227 -1.5206 -1.4681 -1.4658 -1.1107 -1.1057 -0.7840 -0.7220 -0.3398 -0.3314 0.1013 0.1132 0.5323 0.5436 ------ SPIN DOWN ---------- k = 0.1564 0.3584 0.1461 ( 53262 PWs) bands (ev): -20.1378 -20.1353 -19.9878 -19.9862 -19.7489 -19.7463 -19.6570 -19.6548 -13.7810 -13.7624 -13.7036 -13.6759 -12.7972 -12.7444 -12.7227 -12.6998 -11.6433 -11.5629 -11.5356 -11.5303 -8.8034 -8.7296 -8.6290 -8.6121 -7.8528 -7.8156 -6.8814 -6.8404 -6.5226 -6.5132 -6.2135 -6.1999 -6.0806 -6.0497 -5.9637 -5.9430 -5.4860 -5.4267 -5.0779 -5.0431 -5.0084 -4.9414 -4.7150 -4.6529 -4.5836 -4.5262 -4.3415 -4.3171 -4.2968 -4.2733 -4.1918 -4.1568 -4.0758 -4.0126 -3.7140 -3.6892 -3.6454 -3.6375 -3.6046 -3.4963 -3.3574 -3.3092 -3.2428 -3.2143 -3.0631 -3.0298 -2.7810 -2.7611 -2.4952 -2.4883 -1.3695 -1.3563 -1.2929 -1.2846 -1.2796 -1.2711 -1.2169 -1.2141 -1.0264 -1.0220 -0.8185 -0.8087 -0.5880 -0.4880 -0.2209 -0.2194 0.2231 0.2305 2.1816 2.1882 k = 0.1685 0.3586-0.4272 ( 53271 PWs) bands (ev): -20.1374 -20.1357 -19.9879 -19.9862 -19.7488 -19.7464 -19.6570 -19.6549 -13.7838 -13.7598 -13.6995 -13.6799 -12.7774 -12.7612 -12.7296 -12.6971 -11.6188 -11.5718 -11.5510 -11.5297 -8.7791 -8.7326 -8.6489 -8.6155 -7.8402 -7.8254 -6.8822 -6.8409 -6.5196 -6.5172 -6.2096 -6.2021 -6.0746 -6.0457 -5.9667 -5.9520 -5.4926 -5.4175 -5.0666 -5.0436 -4.9863 -4.9786 -4.6992 -4.6766 -4.5490 -4.5193 -4.3564 -4.3435 -4.2907 -4.2671 -4.1880 -4.1286 -4.0811 -4.0614 -3.7141 -3.6721 -3.6630 -3.6351 -3.5584 -3.5189 -3.3671 -3.3145 -3.2359 -3.2094 -3.0507 -3.0434 -2.7740 -2.7655 -2.4926 -2.4913 -1.3665 -1.3582 -1.2910 -1.2882 -1.2771 -1.2755 -1.2199 -1.2129 -1.0262 -1.0209 -0.8166 -0.8124 -0.5664 -0.5059 -0.2233 -0.2163 0.2202 0.2314 2.1788 2.1901 k = 0.1625 0.3585-0.1405 ( 53240 PWs) bands (ev): -20.1377 -20.1354 -19.9879 -19.9861 -19.7488 -19.7465 -19.6570 -19.6548 -13.7892 -13.7338 -13.7309 -13.6691 -12.7909 -12.7406 -12.7258 -12.7081 -11.6208 -11.5693 -11.5494 -11.5318 -8.7788 -8.7341 -8.6361 -8.6270 -7.8582 -7.8072 -6.9019 -6.8194 -6.5236 -6.5118 -6.2194 -6.1974 -6.0640 -6.0501 -5.9784 -5.9435 -5.5168 -5.3747 -5.1135 -5.0732 -4.9828 -4.8873 -4.7562 -4.6722 -4.5774 -4.4966 -4.3530 -4.3314 -4.2821 -4.2655 -4.1785 -4.1497 -4.1007 -4.0233 -3.6994 -3.6940 -3.6626 -3.6380 -3.5716 -3.5090 -3.3506 -3.3259 -3.2392 -3.2122 -3.0594 -3.0332 -2.7781 -2.7627 -2.4951 -2.4893 -1.3685 -1.3549 -1.2933 -1.2872 -1.2782 -1.2694 -1.2180 -1.2150 -1.0253 -1.0233 -0.8189 -0.8105 -0.5561 -0.5170 -0.2230 -0.2178 0.2181 0.2357 2.1806 2.1884 k = 0.1562-1.0754 0.1465 ( 53194 PWs) bands (ev): -20.0884 -20.0867 -20.0214 -20.0198 -19.7077 -19.7054 -19.6871 -19.6850 -13.8156 -13.8155 -13.7057 -13.7056 -12.7962 -12.7958 -12.7284 -12.7280 -11.5644 -11.5636 -11.5279 -11.5273 -8.7174 -8.7170 -8.6049 -8.6048 -7.7547 -7.7534 -6.8012 -6.8011 -6.4677 -6.4661 -6.1911 -6.1909 -6.1256 -6.1250 -6.0120 -6.0116 -5.6145 -5.6137 -5.2345 -5.2312 -5.1362 -5.1350 -4.9156 -4.9150 -4.6018 -4.6002 -4.3821 -4.3814 -4.3604 -4.3592 -4.2380 -4.2377 -4.0351 -4.0348 -3.7447 -3.7440 -3.6576 -3.6568 -3.5542 -3.5538 -3.2218 -3.2206 -3.1439 -3.1436 -2.9247 -2.9229 -2.5146 -2.5140 -2.4579 -2.4576 -1.3490 -1.3471 -1.3341 -1.3315 -1.2363 -1.2357 -1.2056 -1.2033 -0.9971 -0.9961 -0.6419 -0.6413 -0.4859 -0.4847 -0.0380 -0.0366 0.2862 0.2874 2.1902 2.1914 k = 0.1683-1.0752-0.4268 ( 53170 PWs) bands (ev): -20.0884 -20.0867 -20.0214 -20.0198 -19.7077 -19.7054 -19.6871 -19.6850 -13.8157 -13.8156 -13.7056 -13.7055 -12.7941 -12.7937 -12.7306 -12.7302 -11.5619 -11.5611 -11.5304 -11.5297 -8.7156 -8.7152 -8.6066 -8.6065 -7.7568 -7.7554 -6.7951 -6.7950 -6.4672 -6.4656 -6.1911 -6.1908 -6.1141 -6.1136 -6.0306 -6.0300 -5.6082 -5.6075 -5.2411 -5.2379 -5.1515 -5.1511 -4.9074 -4.9069 -4.6005 -4.5987 -4.3898 -4.3884 -4.3365 -4.3343 -4.1983 -4.1979 -4.0857 -4.0852 -3.7495 -3.7484 -3.6400 -3.6397 -3.5638 -3.5631 -3.2143 -3.2132 -3.1604 -3.1602 -2.9158 -2.9139 -2.5147 -2.5142 -2.4581 -2.4578 -1.3677 -1.3654 -1.3149 -1.3128 -1.2371 -1.2365 -1.2054 -1.2032 -0.9967 -0.9957 -0.6413 -0.6407 -0.4871 -0.4858 -0.0365 -0.0351 0.2838 0.2850 2.1911 2.1923 k = 0.1623-1.0753-0.1401 ( 53228 PWs) bands (ev): -20.0884 -20.0867 -20.0214 -20.0198 -19.7077 -19.7054 -19.6871 -19.6850 -13.8155 -13.8154 -13.7058 -13.7058 -12.7946 -12.7942 -12.7301 -12.7297 -11.5624 -11.5616 -11.5298 -11.5292 -8.7168 -8.7164 -8.6056 -8.6055 -7.7548 -7.7535 -6.8001 -6.7999 -6.4676 -6.4659 -6.1908 -6.1905 -6.1157 -6.1154 -6.0247 -6.0245 -5.6202 -5.6195 -5.2246 -5.2210 -5.1366 -5.1351 -4.9150 -4.9142 -4.6097 -4.6082 -4.3920 -4.3902 -4.3465 -4.3444 -4.2081 -4.2078 -4.0773 -4.0770 -3.7437 -3.7429 -3.6220 -3.6212 -3.5791 -3.5784 -3.2169 -3.2156 -3.1522 -3.1519 -2.9220 -2.9202 -2.5138 -2.5133 -2.4579 -2.4577 -1.3599 -1.3576 -1.3211 -1.3190 -1.2389 -1.2383 -1.2054 -1.2032 -0.9971 -0.9961 -0.6419 -0.6412 -0.4852 -0.4840 -0.0390 -0.0378 0.2868 0.2878 2.1909 2.1920 k =-0.4812 0.3583 0.1345 ( 53219 PWs) bands (ev): -20.1374 -20.1357 -19.9879 -19.9862 -19.7489 -19.7464 -19.6569 -19.6548 -13.7835 -13.7594 -13.7000 -13.6803 -12.7843 -12.7667 -12.7202 -12.6925 -11.5955 -11.5768 -11.5574 -11.5447 -8.7951 -8.7363 -8.6269 -8.6117 -7.8402 -7.8251 -6.8831 -6.8418 -6.5194 -6.5171 -6.2123 -6.2039 -6.0711 -6.0395 -5.9692 -5.9625 -5.4900 -5.4115 -5.0841 -5.0466 -4.9901 -4.9495 -4.7203 -4.6906 -4.5592 -4.5249 -4.3362 -4.3118 -4.2857 -4.2705 -4.1923 -4.1553 -4.1046 -4.0256 -3.6828 -3.6668 -3.6314 -3.6191 -3.5777 -3.5593 -3.3626 -3.3245 -3.2421 -3.2270 -3.0464 -3.0403 -2.7720 -2.7681 -2.4906 -2.4896 -1.3589 -1.3562 -1.2926 -1.2905 -1.2735 -1.2712 -1.2193 -1.2138 -1.0258 -1.0205 -0.8159 -0.8121 -0.5740 -0.5151 -0.2238 -0.2169 0.2217 0.2333 2.1790 2.1906 k =-0.4691 0.3585-0.4388 ( 53244 PWs) bands (ev): -20.1374 -20.1357 -19.9880 -19.9860 -19.7491 -19.7462 -19.6569 -19.6548 -13.7926 -13.7310 -13.7262 -13.6732 -12.7922 -12.7542 -12.7370 -12.6791 -11.6135 -11.5937 -11.5349 -11.5329 -8.8257 -8.7150 -8.6148 -8.6128 -7.8472 -7.8177 -6.9055 -6.8230 -6.5210 -6.5163 -6.2142 -6.2018 -6.0837 -6.0233 -5.9721 -5.9602 -5.5204 -5.3553 -5.1275 -5.0629 -4.9608 -4.9434 -4.7370 -4.6994 -4.5546 -4.4953 -4.3210 -4.3079 -4.3003 -4.2888 -4.2020 -4.1389 -4.1381 -3.9829 -3.6797 -3.6780 -3.6391 -3.6375 -3.5738 -3.5436 -3.3776 -3.3051 -3.2484 -3.2224 -3.0489 -3.0381 -2.7737 -2.7660 -2.4906 -2.4890 -1.3604 -1.3584 -1.2908 -1.2879 -1.2782 -1.2739 -1.2214 -1.2092 -1.0273 -1.0176 -0.8167 -0.8105 -0.6035 -0.4858 -0.2268 -0.2134 0.2162 0.2374 2.1739 2.1962 k =-0.4814-1.0754 0.1349 ( 53184 PWs) bands (ev): -20.0884 -20.0867 -20.0214 -20.0198 -19.7077 -19.7054 -19.6871 -19.6850 -13.8171 -13.8170 -13.7041 -13.7040 -12.7871 -12.7867 -12.7380 -12.7376 -11.5511 -11.5506 -11.5407 -11.5402 -8.6964 -8.6959 -8.6271 -8.6269 -7.7579 -7.7566 -6.7960 -6.7959 -6.4672 -6.4656 -6.1860 -6.1856 -6.1250 -6.1242 -6.0129 -6.0125 -5.6119 -5.6110 -5.2437 -5.2412 -5.1291 -5.1275 -4.9424 -4.9415 -4.5593 -4.5577 -4.4189 -4.4170 -4.3503 -4.3486 -4.1937 -4.1931 -4.0863 -4.0856 -3.7492 -3.7482 -3.6534 -3.6522 -3.5683 -3.5677 -3.1944 -3.1930 -3.1305 -3.1302 -2.9402 -2.9383 -2.5144 -2.5139 -2.4572 -2.4570 -1.3570 -1.3544 -1.3315 -1.3296 -1.2393 -1.2387 -1.2056 -1.2033 -0.9977 -0.9967 -0.6412 -0.6405 -0.4789 -0.4777 -0.0371 -0.0357 0.2867 0.2878 2.1900 2.1913 k =-0.4693-1.0753-0.4384 ( 53192 PWs) bands (ev): -20.0884 -20.0867 -20.0214 -20.0198 -19.7077 -19.7054 -19.6871 -19.6850 -13.8174 -13.8174 -13.7037 -13.7037 -12.7885 -12.7882 -12.7365 -12.7361 -11.5546 -11.5544 -11.5370 -11.5367 -8.6956 -8.6951 -8.6276 -8.6275 -7.7599 -7.7586 -6.7902 -6.7902 -6.4670 -6.4655 -6.1872 -6.1868 -6.1315 -6.1306 -6.0066 -6.0059 -5.6148 -5.6140 -5.2405 -5.2382 -5.1563 -5.1559 -4.9055 -4.9049 -4.5859 -4.5842 -4.4023 -4.4005 -4.3457 -4.3442 -4.2268 -4.2264 -4.0446 -4.0443 -3.7480 -3.7477 -3.6861 -3.6857 -3.5496 -3.5493 -3.2042 -3.2030 -3.1231 -3.1230 -2.9372 -2.9354 -2.5179 -2.5175 -2.4552 -2.4548 -1.3489 -1.3472 -1.3404 -1.3402 -1.2360 -1.2354 -1.2071 -1.2048 -0.9977 -0.9968 -0.6415 -0.6408 -0.4781 -0.4768 -0.0368 -0.0356 0.2849 0.2860 2.1897 2.1909 k =-0.1563 0.3585-0.1463 ( 53262 PWs) bands (ev): -20.1378 -20.1354 -19.9878 -19.9862 -19.7490 -19.7463 -19.6570 -19.6548 -13.7809 -13.7625 -13.7036 -13.6759 -12.7973 -12.7439 -12.7231 -12.6998 -11.6433 -11.5629 -11.5357 -11.5302 -8.8035 -8.7295 -8.6290 -8.6120 -7.8528 -7.8155 -6.8814 -6.8403 -6.5228 -6.5131 -6.2136 -6.1998 -6.0803 -6.0499 -5.9636 -5.9432 -5.4861 -5.4263 -5.0787 -5.0438 -5.0071 -4.9414 -4.7144 -4.6538 -4.5837 -4.5262 -4.3400 -4.3184 -4.2972 -4.2727 -4.1916 -4.1564 -4.0764 -4.0123 -3.7140 -3.6895 -3.6456 -3.6369 -3.6046 -3.4965 -3.3567 -3.3100 -3.2420 -3.2150 -3.0630 -3.0298 -2.7815 -2.7606 -2.4952 -2.4883 -1.3684 -1.3571 -1.2928 -1.2848 -1.2795 -1.2714 -1.2179 -1.2131 -1.0261 -1.0224 -0.8186 -0.8086 -0.5880 -0.4881 -0.2212 -0.2190 0.2230 0.2305 2.1824 2.1875 k =-0.1684 0.3583 0.4270 ( 53271 PWs) bands (ev): -20.1374 -20.1358 -19.9879 -19.9862 -19.7489 -19.7464 -19.6570 -19.6549 -13.7837 -13.7599 -13.6995 -13.6799 -12.7776 -12.7609 -12.7297 -12.6971 -11.6188 -11.5718 -11.5511 -11.5297 -8.7790 -8.7327 -8.6490 -8.6154 -7.8402 -7.8255 -6.8819 -6.8412 -6.5198 -6.5170 -6.2094 -6.2023 -6.0746 -6.0457 -5.9667 -5.9521 -5.4924 -5.4177 -5.0668 -5.0427 -4.9864 -4.9795 -4.6983 -4.6776 -4.5495 -4.5185 -4.3529 -4.3447 -4.2946 -4.2650 -4.1890 -4.1277 -4.0815 -4.0612 -3.7141 -3.6722 -3.6630 -3.6351 -3.5581 -3.5192 -3.3664 -3.3153 -3.2348 -3.2103 -3.0506 -3.0435 -2.7751 -2.7645 -2.4926 -2.4912 -1.3649 -1.3595 -1.2910 -1.2883 -1.2775 -1.2754 -1.2194 -1.2134 -1.0260 -1.0212 -0.8172 -0.8119 -0.5665 -0.5059 -0.2235 -0.2159 0.2207 0.2310 2.1789 2.1901 k =-0.1624 0.3584 0.1403 ( 53240 PWs) bands (ev): -20.1377 -20.1354 -19.9879 -19.9861 -19.7488 -19.7465 -19.6570 -19.6548 -13.7891 -13.7338 -13.7309 -13.6691 -12.7909 -12.7404 -12.7259 -12.7081 -11.6209 -11.5693 -11.5492 -11.5319 -8.7791 -8.7338 -8.6362 -8.6269 -7.8583 -7.8071 -6.9017 -6.8196 -6.5236 -6.5118 -6.2193 -6.1975 -6.0642 -6.0500 -5.9781 -5.9437 -5.5168 -5.3745 -5.1139 -5.0729 -4.9829 -4.8870 -4.7561 -4.6732 -4.5774 -4.4969 -4.3496 -4.3313 -4.2808 -4.2704 -4.1783 -4.1487 -4.1010 -4.0232 -3.6990 -3.6937 -3.6621 -3.6388 -3.5719 -3.5090 -3.3495 -3.3270 -3.2381 -3.2133 -3.0594 -3.0331 -2.7789 -2.7620 -2.4951 -2.4892 -1.3671 -1.3561 -1.2934 -1.2876 -1.2783 -1.2692 -1.2194 -1.2137 -1.0249 -1.0238 -0.8192 -0.8102 -0.5564 -0.5167 -0.2228 -0.2179 0.2179 0.2358 2.1807 2.1883 k = 0.4813 0.3585-0.1347 ( 53219 PWs) bands (ev): -20.1374 -20.1357 -19.9879 -19.9862 -19.7489 -19.7464 -19.6569 -19.6548 -13.7835 -13.7595 -13.7000 -13.6803 -12.7846 -12.7664 -12.7203 -12.6924 -11.5956 -11.5769 -11.5573 -11.5447 -8.7953 -8.7360 -8.6269 -8.6117 -7.8401 -7.8253 -6.8832 -6.8416 -6.5195 -6.5170 -6.2124 -6.2038 -6.0707 -6.0399 -5.9696 -5.9622 -5.4898 -5.4119 -5.0840 -5.0457 -4.9911 -4.9493 -4.7188 -4.6917 -4.5603 -4.5240 -4.3372 -4.3128 -4.2815 -4.2735 -4.1911 -4.1557 -4.1042 -4.0258 -3.6833 -3.6667 -3.6318 -3.6181 -3.5784 -3.5591 -3.3623 -3.3247 -3.2430 -3.2263 -3.0461 -3.0405 -2.7721 -2.7681 -2.4906 -2.4896 -1.3576 -1.3574 -1.2923 -1.2907 -1.2735 -1.2714 -1.2200 -1.2130 -1.0255 -1.0208 -0.8156 -0.8124 -0.5740 -0.5151 -0.2242 -0.2165 0.2223 0.2326 2.1792 2.1904 highest occupied, lowest unoccupied level (ev): 0.5532 2.1739 ! total energy = -693.89511852 Ry Harris-Foulkes estimate = -693.89511852 Ry estimated scf accuracy < 6.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -776.03192545 Ry hartree contribution = 458.57217011 Ry xc contribution = -174.38650796 Ry ewald contribution = -202.04885522 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00046148 0.00061775 -0.00016649 atom 3 type 3 force = 0.00094202 -0.00021460 0.00028736 atom 4 type 2 force = -0.00108242 -0.00017179 -0.00040384 atom 5 type 4 force = 0.00023753 0.00083068 -0.00004339 atom 6 type 2 force = -0.00035717 -0.00089248 0.00097601 atom 7 type 4 force = 0.00034120 0.00036173 0.00061955 atom 8 type 4 force = 0.00057493 -0.00039783 -0.00122976 atom 9 type 4 force = -0.00018447 -0.00006893 0.00045672 atom 10 type 2 force = 0.00125196 -0.00070633 -0.00054213 atom 11 type 2 force = 0.00038486 -0.00083161 -0.00015092 atom 12 type 4 force = -0.00126899 -0.00043619 0.00008735 atom 13 type 4 force = 0.00022772 0.00051976 0.00072942 atom 14 type 4 force = 0.00028004 -0.00030666 0.00059154 atom 15 type 2 force = -0.00109580 0.00047286 -0.00081541 atom 16 type 3 force = 0.00046148 -0.00061775 0.00016649 atom 17 type 3 force = -0.00094202 0.00021460 -0.00028736 atom 18 type 2 force = 0.00108242 0.00017179 0.00040384 atom 19 type 4 force = -0.00023753 -0.00083068 0.00004339 atom 20 type 2 force = 0.00035717 0.00089248 -0.00097601 atom 21 type 4 force = -0.00034120 -0.00036173 -0.00061955 atom 22 type 4 force = -0.00057493 0.00039783 0.00122976 atom 23 type 4 force = 0.00018447 0.00006893 -0.00045672 atom 24 type 2 force = -0.00125196 0.00070633 0.00054213 atom 25 type 2 force = -0.00038486 0.00083161 0.00015092 atom 26 type 4 force = 0.00126899 0.00043619 -0.00008735 atom 27 type 4 force = -0.00022772 -0.00051976 -0.00072942 atom 28 type 4 force = -0.00028004 0.00030666 -0.00059154 atom 29 type 2 force = 0.00109580 -0.00047286 0.00081541 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = 0.00026058 0.00073967 0.00009259 atom 32 type 3 force = -0.00074571 -0.00003408 0.00012857 atom 33 type 2 force = -0.00014062 -0.00014679 0.00135692 atom 34 type 4 force = -0.00016871 0.00078608 -0.00011381 atom 35 type 2 force = 0.00013175 -0.00089841 -0.00063966 atom 36 type 4 force = -0.00023794 0.00053017 -0.00066478 atom 37 type 4 force = -0.00063757 -0.00035876 0.00108920 atom 38 type 4 force = 0.00015265 -0.00011865 -0.00045726 atom 39 type 2 force = -0.00034391 -0.00095105 -0.00015163 atom 40 type 2 force = -0.00082442 -0.00075190 0.00021950 atom 41 type 4 force = 0.00129381 -0.00045983 -0.00003343 atom 42 type 4 force = -0.00008122 0.00036144 -0.00073519 atom 43 type 4 force = -0.00027263 -0.00035766 -0.00059039 atom 44 type 2 force = 0.00173718 0.00009721 0.00027011 atom 45 type 3 force = -0.00026058 -0.00073967 -0.00009259 atom 46 type 3 force = 0.00074571 0.00003408 -0.00012857 atom 47 type 2 force = 0.00014062 0.00014679 -0.00135692 atom 48 type 4 force = 0.00016871 -0.00078608 0.00011381 atom 49 type 2 force = -0.00013175 0.00089841 0.00063966 atom 50 type 4 force = 0.00023794 -0.00053017 0.00066478 atom 51 type 4 force = 0.00063757 0.00035876 -0.00108920 atom 52 type 4 force = -0.00015265 0.00011865 0.00045726 atom 53 type 2 force = 0.00034391 0.00095105 0.00015163 atom 54 type 2 force = 0.00082442 0.00075190 -0.00021950 atom 55 type 4 force = -0.00129381 0.00045983 0.00003343 atom 56 type 4 force = 0.00008122 -0.00036144 0.00073519 atom 57 type 4 force = 0.00027263 0.00035766 0.00059039 atom 58 type 2 force = -0.00173718 -0.00009721 -0.00027011 Total force = 0.008158 Total SCF correction = 0.000121 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.24 0.00000334 -0.00000100 -0.00000668 0.49 -0.15 -0.98 -0.00000100 0.00000479 0.00000007 -0.15 0.70 0.01 -0.00000668 0.00000007 -0.00000332 -0.98 0.01 -0.49 number of scf cycles = 28 number of bfgs steps = 27 enthalpy old = -693.8949485122 Ry enthalpy new = -693.8951185186 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0214204308 bohr new conv_thr = 0.0000000170 Ry new unit-cell volume = 4191.49721 a.u.^3 ( 621.11580 Ang^3 ) density = 1.39963 g/cm^3 CELL_PARAMETERS (angstrom) 10.787662387 -0.001602976 0.219003030 -0.000703001 4.803594999 0.001465577 -0.229047882 0.003575906 11.981477545 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.828480222 0.970599573 12.125461486 O 0.508740458 0.938653732 10.403396427 C 9.405413403 2.375394215 10.260515851 H 9.027694020 3.177043698 9.628957510 C 0.721930472 2.552303921 8.675356702 H 1.411971266 1.837111956 8.214157032 H 1.315332486 3.358702973 9.132466644 H 0.081806517 3.002819373 7.907508726 C 8.560354440 1.922243308 11.290750857 C 7.234967302 2.616284894 11.500856164 H 7.608522168 3.389451548 0.285891477 H 6.488654544 1.900970915 11.865907182 H 6.878164667 3.102150407 10.584997299 C -0.086931826 1.894546548 9.766339226 O 1.729431282 3.834968356 0.076484666 O 10.049171047 3.866914196 1.798549735 C 1.152498101 2.430173714 1.941430312 H 1.530217484 1.628524230 2.572988642 C 9.835981033 2.253264008 3.526589450 H 9.145940238 2.968455972 3.987789131 H 9.242579018 1.446864956 3.069479508 H 10.476104998 1.802748555 4.294437437 C 1.997557064 2.883324620 0.911195295 C 3.322944202 2.189283034 0.701089988 H 2.949389337 1.416116381 11.916054686 H 4.069256960 2.904597014 0.336038981 H 3.679746837 1.703417521 1.616948853 C 10.644843330 2.911021380 2.435606937 Cu 5.278955757 2.402783964 6.100973076 O 7.012359327 3.364014977 6.184295304 O 4.537656066 3.342902238 7.675121511 C 6.431405016 -0.025720959 8.039286203 H 6.808439686 0.776810679 8.670322899 C 4.326672723 0.149919053 9.404303482 H 3.636615349 4.237243906 9.866274626 H 3.732356231 0.956812172 8.949431768 H 4.967249575 0.599787117 10.172169451 C 7.278230092 4.320839224 7.013911755 C 8.603342406 0.211848282 6.799495893 H 8.455993744 0.987852860 6.032833848 H 9.348678207 4.300494435 6.434669948 H 8.961738821 0.699320219 7.713986689 C 5.134692440 4.297101900 8.313856095 O 3.545552188 1.441552952 6.017650849 O 6.020255438 1.462665690 4.526824651 C 4.126506488 4.831288887 4.162659949 H 3.749471818 4.028757249 3.531623253 C 6.231238792 4.655648876 2.797642680 H 6.921296155 0.568324022 2.335671526 H 6.825555273 3.848755756 3.252514384 H 5.590661929 4.205780812 2.029776711 C 3.279681413 0.484728704 5.188034407 C 1.954569098 4.593719646 5.402450259 H 2.101917760 3.817715068 6.169112304 H 1.209233298 0.505073494 5.767276215 H 1.596172683 4.106247709 4.487959474 C 5.423219075 0.508466029 3.888090068 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.28553, renormalised to 178.00000 total cpu time spent up to now is 10248.6 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 total cpu time spent up to now is 10298.1 secs total energy = -693.88857252 Ry Harris-Foulkes estimate = -692.78575292 Ry estimated scf accuracy < 0.00664931 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.74E-06, avg # of iterations = 4.6 total cpu time spent up to now is 10339.9 secs total energy = -693.89215192 Ry Harris-Foulkes estimate = -693.90352478 Ry estimated scf accuracy < 0.03554838 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.74E-06, avg # of iterations = 4.0 total cpu time spent up to now is 10369.2 secs total energy = -693.89533360 Ry Harris-Foulkes estimate = -693.89583388 Ry estimated scf accuracy < 0.00218144 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.23E-06, avg # of iterations = 2.0 total cpu time spent up to now is 10387.8 secs total energy = -693.89501631 Ry Harris-Foulkes estimate = -693.89545183 Ry estimated scf accuracy < 0.00105959 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.95E-07, avg # of iterations = 3.6 total cpu time spent up to now is 10414.0 secs total energy = -693.89524111 Ry Harris-Foulkes estimate = -693.89524537 Ry estimated scf accuracy < 0.00001390 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.81E-09, avg # of iterations = 4.4 total cpu time spent up to now is 10454.2 secs total energy = -693.89524827 Ry Harris-Foulkes estimate = -693.89525353 Ry estimated scf accuracy < 0.00002073 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.81E-09, avg # of iterations = 3.0 total cpu time spent up to now is 10475.5 secs total energy = -693.89524775 Ry Harris-Foulkes estimate = -693.89524944 Ry estimated scf accuracy < 0.00000442 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.48E-09, avg # of iterations = 3.6 total cpu time spent up to now is 10501.4 secs total energy = -693.89524859 Ry Harris-Foulkes estimate = -693.89524862 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.89E-11, avg # of iterations = 4.6 total cpu time spent up to now is 10536.7 secs total energy = -693.89524862 Ry Harris-Foulkes estimate = -693.89524863 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 10 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.94E-11, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 8.5802 magn: 0.6244 constr: 0.0000 atom: 2 charge: 3.4891 magn: 0.0643 constr: 0.0000 atom: 3 charge: 3.4899 magn: 0.0639 constr: 0.0000 atom: 4 charge: 0.6317 magn: 0.0013 constr: 0.0000 atom: 5 charge: 0.3740 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6431 magn: 0.0018 constr: 0.0000 atom: 7 charge: 0.4313 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.3924 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4062 magn: 0.0004 constr: 0.0000 atom: 10 charge: 0.6174 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6404 magn: 0.0018 constr: 0.0000 atom: 12 charge: 0.3988 magn: -0.0001 constr: 0.0000 atom: 13 charge: 0.4278 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.3959 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6134 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.4891 magn: 0.0643 constr: 0.0000 atom: 17 charge: 3.4899 magn: 0.0639 constr: 0.0000 atom: 18 charge: 0.6317 magn: 0.0013 constr: 0.0000 atom: 19 charge: 0.3740 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6431 magn: 0.0018 constr: 0.0000 atom: 21 charge: 0.4313 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.3924 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4062 magn: 0.0004 constr: 0.0000 atom: 24 charge: 0.6174 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6404 magn: 0.0018 constr: 0.0000 atom: 26 charge: 0.3988 magn: -0.0001 constr: 0.0000 atom: 27 charge: 0.4278 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.3959 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6134 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5798 magn: 0.6244 constr: 0.0000 atom: 31 charge: 3.4909 magn: 0.0642 constr: 0.0000 atom: 32 charge: 3.4893 magn: 0.0640 constr: 0.0000 atom: 33 charge: 0.6316 magn: 0.0013 constr: 0.0000 atom: 34 charge: 0.3747 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6443 magn: 0.0018 constr: 0.0000 atom: 36 charge: 0.4312 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.3929 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4045 magn: 0.0004 constr: 0.0000 atom: 39 charge: 0.6159 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6401 magn: 0.0018 constr: 0.0000 atom: 41 charge: 0.3982 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4273 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.3952 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6154 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.4909 magn: 0.0642 constr: 0.0000 atom: 46 charge: 3.4893 magn: 0.0640 constr: 0.0000 atom: 47 charge: 0.6316 magn: 0.0013 constr: 0.0000 atom: 48 charge: 0.3747 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6443 magn: 0.0018 constr: 0.0000 atom: 50 charge: 0.4312 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.3929 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4045 magn: 0.0004 constr: 0.0000 atom: 53 charge: 0.6159 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6401 magn: 0.0018 constr: 0.0000 atom: 55 charge: 0.3982 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4273 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.3952 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6154 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 10565.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1564 0.3578 0.1464 ( 53262 PWs) bands (ev): -20.2629 -20.2606 -20.1111 -20.1097 -19.8791 -19.8766 -19.7924 -19.7905 -13.8181 -13.7992 -13.7402 -13.7126 -12.8366 -12.7829 -12.7652 -12.7410 -11.6723 -11.5928 -11.5657 -11.5615 -8.8341 -8.7628 -8.6734 -8.6573 -7.9696 -7.9335 -6.9666 -6.9274 -6.6370 -6.6263 -6.6069 -6.6005 -6.1365 -6.1069 -6.0139 -5.9904 -5.5166 -5.4577 -5.1095 -5.0777 -5.0335 -4.9753 -4.7467 -4.6840 -4.6449 -4.5726 -4.4389 -4.4134 -4.3626 -4.3361 -4.2220 -4.1829 -4.1009 -4.0344 -3.8607 -3.7671 -3.7481 -3.7023 -3.6737 -3.5392 -3.4309 -3.3929 -3.2940 -3.2672 -3.1937 -3.1742 -2.8401 -2.8272 -2.7756 -2.7710 -2.6369 -2.6070 -1.7498 -1.7463 -1.6726 -1.6684 -1.5338 -1.5302 -1.4825 -1.4722 -1.1260 -1.1092 -0.8073 -0.7041 -0.3482 -0.3463 0.0916 0.0995 0.5227 0.5311 k = 0.1681 0.3580-0.4273 ( 53271 PWs) bands (ev): -20.2626 -20.2609 -20.1111 -20.1096 -19.8790 -19.8767 -19.7924 -19.7905 -13.8206 -13.7969 -13.7362 -13.7165 -12.8159 -12.8021 -12.7706 -12.7384 -11.6481 -11.6023 -11.5810 -11.5602 -8.8090 -8.7636 -8.6954 -8.6618 -7.9574 -7.9430 -6.9673 -6.9280 -6.6340 -6.6310 -6.6059 -6.5996 -6.1343 -6.1015 -6.0152 -5.9989 -5.5229 -5.4489 -5.0936 -5.0790 -5.0178 -5.0091 -4.7326 -4.7056 -4.6018 -4.5667 -4.4531 -4.4433 -4.3646 -4.3362 -4.2117 -4.1509 -4.1012 -4.0805 -3.8584 -3.7994 -3.7336 -3.7157 -3.6000 -3.5740 -3.4342 -3.3792 -3.2930 -3.2750 -3.1865 -3.1824 -2.8374 -2.8270 -2.7779 -2.7757 -2.6289 -2.6081 -1.7502 -1.7478 -1.6724 -1.6693 -1.5381 -1.5304 -1.4806 -1.4722 -1.1210 -1.1155 -0.7844 -0.7228 -0.3498 -0.3416 0.0881 0.1003 0.5196 0.5322 k = 0.1623 0.3579-0.1405 ( 53240 PWs) bands (ev): -20.2629 -20.2606 -20.1112 -20.1096 -19.8789 -19.8768 -19.7924 -19.7905 -13.8262 -13.7711 -13.7672 -13.7058 -12.8304 -12.7806 -12.7649 -12.7510 -11.6503 -11.5994 -11.5794 -11.5625 -8.8098 -8.7643 -8.6820 -8.6737 -7.9747 -7.9256 -6.9861 -6.9074 -6.6374 -6.6248 -6.6108 -6.5978 -6.1272 -6.1082 -6.0258 -5.9884 -5.5469 -5.4063 -5.1403 -5.1135 -5.0088 -4.9206 -4.7848 -4.7049 -4.6372 -4.5407 -4.4419 -4.4378 -4.3430 -4.3422 -4.2034 -4.1753 -4.1230 -4.0408 -3.8581 -3.7952 -3.7435 -3.7053 -3.6410 -3.5419 -3.4259 -3.4011 -3.2918 -3.2686 -3.1952 -3.1724 -2.8405 -2.8281 -2.7771 -2.7723 -2.6316 -2.6095 -1.7509 -1.7454 -1.6740 -1.6668 -1.5311 -1.5304 -1.4834 -1.4739 -1.1256 -1.1123 -0.7747 -0.7328 -0.3505 -0.3447 0.0872 0.1056 0.5207 0.5309 k = 0.1562-1.0736 0.1468 ( 53194 PWs) bands (ev): -20.2143 -20.2127 -20.1449 -20.1434 -19.8380 -19.8359 -19.8230 -19.8210 -13.8515 -13.8514 -13.7409 -13.7408 -12.8327 -12.8326 -12.7706 -12.7705 -11.5946 -11.5938 -11.5589 -11.5582 -8.7472 -8.7471 -8.6521 -8.6518 -7.8760 -7.8742 -6.8911 -6.8910 -6.6186 -6.6184 -6.5597 -6.5582 -6.1796 -6.1792 -6.0582 -6.0578 -5.6415 -5.6410 -5.2614 -5.2604 -5.1703 -5.1695 -4.9487 -4.9484 -4.6528 -4.6516 -4.4908 -4.4902 -4.4195 -4.4188 -4.2567 -4.2560 -4.0527 -4.0522 -3.8056 -3.8051 -3.7842 -3.7835 -3.6188 -3.6187 -3.2692 -3.2683 -3.2212 -3.2204 -3.0494 -3.0473 -2.7497 -2.7496 -2.6601 -2.6599 -2.5403 -2.5402 -1.7936 -1.7929 -1.6512 -1.6505 -1.5104 -1.5097 -1.4335 -1.4330 -1.0387 -1.0385 -0.7009 -0.7003 -0.0814 -0.0803 0.1229 0.1236 0.5404 0.5408 k = 0.1679-1.0734-0.4269 ( 53170 PWs) bands (ev): -20.2143 -20.2127 -20.1449 -20.1434 -19.8380 -19.8359 -19.8230 -19.8210 -13.8516 -13.8515 -13.7408 -13.7406 -12.8307 -12.8305 -12.7728 -12.7727 -11.5923 -11.5913 -11.5613 -11.5605 -8.7454 -8.7451 -8.6539 -8.6536 -7.8779 -7.8761 -6.8854 -6.8852 -6.6189 -6.6187 -6.5592 -6.5577 -6.1696 -6.1692 -6.0743 -6.0737 -5.6334 -5.6330 -5.2675 -5.2664 -5.1920 -5.1907 -4.9401 -4.9398 -4.6425 -4.6410 -4.5017 -4.5006 -4.3992 -4.3985 -4.2167 -4.2156 -4.1013 -4.1004 -3.8140 -3.8136 -3.7879 -3.7875 -3.6023 -3.6015 -3.2658 -3.2656 -3.2343 -3.2333 -3.0467 -3.0445 -2.7508 -2.7507 -2.6323 -2.6321 -2.5630 -2.5627 -1.7944 -1.7937 -1.6512 -1.6505 -1.5107 -1.5100 -1.4322 -1.4317 -1.0383 -1.0381 -0.7021 -0.7014 -0.0796 -0.0784 0.1181 0.1191 0.5430 0.5434 k = 0.1620-1.0735-0.1401 ( 53228 PWs) bands (ev): -20.2143 -20.2127 -20.1449 -20.1435 -19.8380 -19.8359 -19.8230 -19.8210 -13.8514 -13.8513 -13.7410 -13.7409 -12.8312 -12.8310 -12.7723 -12.7722 -11.5928 -11.5919 -11.5608 -11.5600 -8.7465 -8.7463 -8.6530 -8.6526 -7.8761 -7.8743 -6.8901 -6.8899 -6.6186 -6.6185 -6.5595 -6.5580 -6.1716 -6.1712 -6.0687 -6.0684 -5.6468 -5.6464 -5.2517 -5.2509 -5.1686 -5.1678 -4.9502 -4.9496 -4.6644 -4.6635 -4.4852 -4.4840 -4.4173 -4.4164 -4.2270 -4.2261 -4.0943 -4.0937 -3.8006 -3.8002 -3.7718 -3.7709 -3.6238 -3.6229 -3.2580 -3.2572 -3.2378 -3.2376 -3.0486 -3.0465 -2.7495 -2.7495 -2.6397 -2.6394 -2.5573 -2.5571 -1.7922 -1.7916 -1.6511 -1.6504 -1.5112 -1.5105 -1.4336 -1.4331 -1.0385 -1.0383 -0.7007 -0.7001 -0.0835 -0.0825 0.1247 0.1250 0.5412 0.5412 k =-0.4807 0.3577 0.1342 ( 53219 PWs) bands (ev): -20.2625 -20.2609 -20.1111 -20.1096 -19.8790 -19.8767 -19.7924 -19.7905 -13.8204 -13.7964 -13.7368 -13.7169 -12.8228 -12.8070 -12.7616 -12.7340 -11.6259 -11.6060 -11.5881 -11.5746 -8.8259 -8.7667 -8.6742 -8.6571 -7.9571 -7.9428 -6.9682 -6.9291 -6.6322 -6.6308 -6.6079 -6.6019 -6.1292 -6.0964 -6.0169 -6.0092 -5.5209 -5.4440 -5.1126 -5.0786 -5.0242 -4.9827 -4.7614 -4.7209 -4.6110 -4.5762 -4.4321 -4.4099 -4.3505 -4.3394 -4.2175 -4.1796 -4.1249 -4.0455 -3.8030 -3.7820 -3.7300 -3.7218 -3.6297 -3.5991 -3.4310 -3.3926 -3.2950 -3.2799 -3.1823 -3.1776 -2.8384 -2.8330 -2.7751 -2.7721 -2.6233 -2.6017 -1.7488 -1.7469 -1.6727 -1.6697 -1.5321 -1.5291 -1.4784 -1.4768 -1.1203 -1.1159 -0.7927 -0.7315 -0.3520 -0.3434 0.0891 0.1022 0.5239 0.5348 k =-0.4691 0.3579-0.4395 ( 53244 PWs) bands (ev): -20.2626 -20.2609 -20.1113 -20.1095 -19.8793 -19.8764 -19.7924 -19.7905 -13.8294 -13.7685 -13.7626 -13.7098 -12.8297 -12.7966 -12.7774 -12.7206 -11.6435 -11.6224 -11.5661 -11.5631 -8.8563 -8.7464 -8.6610 -8.6585 -7.9639 -7.9358 -6.9896 -6.9113 -6.6327 -6.6303 -6.6110 -6.5986 -6.1448 -6.0804 -6.0199 -6.0050 -5.5503 -5.3887 -5.1546 -5.0995 -4.9876 -4.9802 -4.7742 -4.7378 -4.6030 -4.5379 -4.4225 -4.4182 -4.3663 -4.3488 -4.2280 -4.1598 -4.1579 -4.0060 -3.7980 -3.7852 -3.7283 -3.7262 -3.6544 -3.5856 -3.4453 -3.3723 -3.3036 -3.2787 -3.1812 -3.1769 -2.8326 -2.8311 -2.7771 -2.7763 -2.6331 -2.5908 -1.7505 -1.7468 -1.6743 -1.6684 -1.5376 -1.5327 -1.4754 -1.4728 -1.1209 -1.1120 -0.8250 -0.7022 -0.3538 -0.3387 0.0834 0.1056 0.5187 0.5400 k =-0.4809-1.0737 0.1346 ( 53184 PWs) bands (ev): -20.2143 -20.2127 -20.1449 -20.1434 -19.8380 -19.8359 -19.8230 -19.8210 -13.8530 -13.8529 -13.7393 -13.7392 -12.8239 -12.8238 -12.7800 -12.7798 -11.5817 -11.5810 -11.5713 -11.5708 -8.7264 -8.7262 -8.6741 -8.6735 -7.8792 -7.8774 -6.8857 -6.8855 -6.6164 -6.6162 -6.5592 -6.5577 -6.1811 -6.1804 -6.0568 -6.0564 -5.6378 -5.6372 -5.2695 -5.2687 -5.1610 -5.1601 -4.9757 -4.9750 -4.6021 -4.6008 -4.5256 -4.5244 -4.4203 -4.4189 -4.2155 -4.2146 -4.1042 -4.1031 -3.8154 -3.8145 -3.7861 -3.7852 -3.6080 -3.6071 -3.2444 -3.2437 -3.2145 -3.2132 -3.0657 -3.0635 -2.7501 -2.7501 -2.6435 -2.6428 -2.5645 -2.5641 -1.7920 -1.7913 -1.6503 -1.6496 -1.5124 -1.5117 -1.4344 -1.4337 -1.0379 -1.0378 -0.6929 -0.6923 -0.0807 -0.0794 0.1247 0.1252 0.5358 0.5362 k =-0.4693-1.0735-0.4391 ( 53192 PWs) bands (ev): -20.2143 -20.2127 -20.1449 -20.1434 -19.8380 -19.8359 -19.8230 -19.8210 -13.8533 -13.8532 -13.7390 -13.7389 -12.8254 -12.8253 -12.7784 -12.7783 -11.5849 -11.5846 -11.5679 -11.5677 -8.7257 -8.7256 -8.6744 -8.6740 -7.8812 -7.8794 -6.8804 -6.8804 -6.6167 -6.6165 -6.5589 -6.5574 -6.1862 -6.1857 -6.0521 -6.0515 -5.6406 -5.6400 -5.2652 -5.2642 -5.1897 -5.1886 -4.9416 -4.9416 -4.6293 -4.6279 -4.5139 -4.5127 -4.4075 -4.4066 -4.2455 -4.2448 -4.0620 -4.0612 -3.8427 -3.8423 -3.7874 -3.7873 -3.5967 -3.5963 -3.2593 -3.2588 -3.2001 -3.1989 -3.0600 -3.0578 -2.7509 -2.7508 -2.6607 -2.6605 -2.5503 -2.5499 -1.7932 -1.7926 -1.6511 -1.6504 -1.5147 -1.5140 -1.4308 -1.4303 -1.0385 -1.0383 -0.6927 -0.6921 -0.0810 -0.0800 0.1230 0.1232 0.5367 0.5367 k =-0.1563 0.3579-0.1466 ( 53262 PWs) bands (ev): -20.2629 -20.2606 -20.1111 -20.1097 -19.8791 -19.8766 -19.7924 -19.7905 -13.8180 -13.7993 -13.7402 -13.7126 -12.8366 -12.7828 -12.7653 -12.7410 -11.6723 -11.5927 -11.5658 -11.5614 -8.8341 -8.7628 -8.6738 -8.6570 -7.9696 -7.9335 -6.9667 -6.9273 -6.6370 -6.6263 -6.6070 -6.6003 -6.1361 -6.1073 -6.0139 -5.9905 -5.5168 -5.4572 -5.1125 -5.0756 -5.0330 -4.9753 -4.7461 -4.6850 -4.6450 -4.5726 -4.4386 -4.4136 -4.3620 -4.3361 -4.2223 -4.1818 -4.1017 -4.0341 -3.8608 -3.7675 -3.7482 -3.7019 -3.6738 -3.5393 -3.4306 -3.3932 -3.2934 -3.2677 -3.1939 -3.1739 -2.8407 -2.8269 -2.7758 -2.7706 -2.6367 -2.6073 -1.7499 -1.7462 -1.6727 -1.6682 -1.5342 -1.5297 -1.4822 -1.4726 -1.1259 -1.1093 -0.8072 -0.7042 -0.3484 -0.3461 0.0913 0.0998 0.5223 0.5315 k =-0.1680 0.3577 0.4271 ( 53271 PWs) bands (ev): -20.2626 -20.2609 -20.1111 -20.1096 -19.8790 -19.8767 -19.7924 -19.7905 -13.8206 -13.7969 -13.7362 -13.7166 -12.8158 -12.8021 -12.7706 -12.7384 -11.6481 -11.6021 -11.5812 -11.5602 -8.8088 -8.7638 -8.6960 -8.6613 -7.9571 -7.9433 -6.9669 -6.9283 -6.6338 -6.6311 -6.6060 -6.5995 -6.1342 -6.1016 -6.0152 -5.9989 -5.5227 -5.4493 -5.0939 -5.0783 -5.0170 -5.0106 -4.7324 -4.7062 -4.6019 -4.5662 -4.4527 -4.4422 -4.3651 -4.3370 -4.2119 -4.1499 -4.1018 -4.0804 -3.8585 -3.7995 -3.7329 -3.7162 -3.6003 -3.5740 -3.4335 -3.3799 -3.2925 -3.2752 -3.1857 -3.1831 -2.8387 -2.8259 -2.7776 -2.7759 -2.6288 -2.6084 -1.7503 -1.7477 -1.6724 -1.6693 -1.5385 -1.5298 -1.4802 -1.4726 -1.1208 -1.1157 -0.7845 -0.7229 -0.3498 -0.3416 0.0885 0.0999 0.5192 0.5326 k =-0.1621 0.3578 0.1403 ( 53240 PWs) bands (ev): -20.2629 -20.2606 -20.1112 -20.1096 -19.8790 -19.8768 -19.7924 -19.7905 -13.8262 -13.7711 -13.7672 -13.7058 -12.8304 -12.7806 -12.7650 -12.7509 -11.6504 -11.5995 -11.5790 -11.5626 -8.8099 -8.7642 -8.6824 -8.6733 -7.9747 -7.9256 -6.9858 -6.9077 -6.6374 -6.6248 -6.6108 -6.5978 -6.1272 -6.1082 -6.0255 -5.9886 -5.5468 -5.4063 -5.1423 -5.1115 -5.0082 -4.9213 -4.7849 -4.7057 -4.6372 -4.5410 -4.4406 -4.4370 -4.3452 -4.3414 -4.2031 -4.1749 -4.1232 -4.0407 -3.8581 -3.7953 -3.7429 -3.7061 -3.6408 -3.5420 -3.4248 -3.4022 -3.2910 -3.2693 -3.1952 -3.1723 -2.8406 -2.8283 -2.7770 -2.7722 -2.6311 -2.6100 -1.7510 -1.7453 -1.6741 -1.6668 -1.5310 -1.5305 -1.4834 -1.4739 -1.1255 -1.1124 -0.7749 -0.7327 -0.3505 -0.3446 0.0871 0.1057 0.5206 0.5311 k = 0.4808 0.3580-0.1344 ( 53219 PWs) bands (ev): -20.2625 -20.2609 -20.1111 -20.1096 -19.8790 -19.8767 -19.7924 -19.7905 -13.8203 -13.7965 -13.7368 -13.7169 -12.8230 -12.8068 -12.7616 -12.7340 -11.6259 -11.6061 -11.5879 -11.5746 -8.8261 -8.7664 -8.6739 -8.6575 -7.9570 -7.9428 -6.9683 -6.9289 -6.6321 -6.6309 -6.6081 -6.6017 -6.1288 -6.0968 -6.0173 -6.0089 -5.5207 -5.4444 -5.1105 -5.0801 -5.0272 -4.9801 -4.7602 -4.7219 -4.6117 -4.5757 -4.4322 -4.4105 -4.3490 -4.3399 -4.2170 -4.1805 -4.1244 -4.0458 -3.8034 -3.7818 -3.7306 -3.7214 -3.6293 -3.5993 -3.4313 -3.3924 -3.2955 -3.2796 -3.1829 -3.1768 -2.8374 -2.8342 -2.7753 -2.7719 -2.6233 -2.6017 -1.7489 -1.7468 -1.6727 -1.6697 -1.5318 -1.5294 -1.4787 -1.4764 -1.1203 -1.1158 -0.7926 -0.7316 -0.3519 -0.3435 0.0896 0.1017 0.5236 0.5352 ------ SPIN DOWN ---------- k = 0.1564 0.3578 0.1464 ( 53262 PWs) bands (ev): -20.1484 -20.1459 -19.9980 -19.9967 -19.7596 -19.7570 -19.6672 -19.6652 -13.7892 -13.7706 -13.7118 -13.6842 -12.8057 -12.7532 -12.7318 -12.7089 -11.6566 -11.5767 -11.5496 -11.5448 -8.8125 -8.7389 -8.6386 -8.6225 -7.8614 -7.8241 -6.8914 -6.8505 -6.5314 -6.5221 -6.2233 -6.2096 -6.0920 -6.0614 -5.9759 -5.9552 -5.5005 -5.4414 -5.0899 -5.0586 -5.0217 -4.9555 -4.7297 -4.6661 -4.5953 -4.5382 -4.3515 -4.3282 -4.3089 -4.2843 -4.1969 -4.1627 -4.0816 -4.0190 -3.7182 -3.6962 -3.6542 -3.6417 -3.6078 -3.4999 -3.3689 -3.3212 -3.2551 -3.2265 -3.0721 -3.0384 -2.7899 -2.7698 -2.5052 -2.4983 -1.3790 -1.3666 -1.3034 -1.2947 -1.2885 -1.2788 -1.2274 -1.2247 -1.0354 -1.0311 -0.8277 -0.8183 -0.5961 -0.4977 -0.2328 -0.2309 0.2109 0.2182 2.1731 2.1786 k = 0.1681 0.3580-0.4273 ( 53271 PWs) bands (ev): -20.1480 -20.1463 -19.9981 -19.9966 -19.7595 -19.7571 -19.6672 -19.6653 -13.7919 -13.7681 -13.7077 -13.6882 -12.7861 -12.7699 -12.7387 -12.7062 -11.6322 -11.5859 -11.5649 -11.5438 -8.7884 -8.7421 -8.6581 -8.6259 -7.8489 -7.8339 -6.8922 -6.8510 -6.5285 -6.5259 -6.2194 -6.2116 -6.0864 -6.0575 -5.9787 -5.9642 -5.5069 -5.4323 -5.0799 -5.0588 -5.0005 -4.9914 -4.7118 -4.6913 -4.5612 -4.5317 -4.3656 -4.3547 -4.3037 -4.2767 -4.1936 -4.1339 -4.0882 -4.0667 -3.7176 -3.6802 -3.6712 -3.6388 -3.5621 -3.5227 -3.3789 -3.3267 -3.2477 -3.2216 -3.0599 -3.0519 -2.7829 -2.7742 -2.5025 -2.5013 -1.3760 -1.3684 -1.3014 -1.2987 -1.2855 -1.2834 -1.2303 -1.2236 -1.0353 -1.0301 -0.8258 -0.8219 -0.5750 -0.5153 -0.2350 -0.2279 0.2080 0.2192 2.1700 2.1808 k = 0.1623 0.3579-0.1405 ( 53240 PWs) bands (ev): -20.1483 -20.1460 -19.9982 -19.9965 -19.7594 -19.7572 -19.6672 -19.6652 -13.7973 -13.7421 -13.7390 -13.6774 -12.7996 -12.7491 -12.7349 -12.7172 -11.6344 -11.5831 -11.5633 -11.5461 -8.7881 -8.7436 -8.6457 -8.6370 -7.8669 -7.8157 -6.9118 -6.8296 -6.5325 -6.5206 -6.2293 -6.2069 -6.0761 -6.0612 -5.9908 -5.9555 -5.5311 -5.3900 -5.1248 -5.0884 -4.9968 -4.9027 -4.7687 -4.6854 -4.5897 -4.5092 -4.3616 -4.3434 -4.2924 -4.2787 -4.1843 -4.1550 -4.1062 -4.0296 -3.7053 -3.6996 -3.6681 -3.6447 -3.5753 -3.5125 -3.3625 -3.3376 -3.2515 -3.2243 -3.0680 -3.0422 -2.7868 -2.7717 -2.5051 -2.4992 -1.3780 -1.3652 -1.3035 -1.2973 -1.2873 -1.2773 -1.2286 -1.2255 -1.0342 -1.0326 -0.8281 -0.8200 -0.5648 -0.5263 -0.2345 -0.2297 0.2058 0.2235 2.1716 2.1793 k = 0.1562-1.0736 0.1468 ( 53194 PWs) bands (ev): -20.0984 -20.0968 -20.0326 -20.0311 -19.7177 -19.7157 -19.6981 -19.6961 -13.8234 -13.8233 -13.7129 -13.7128 -12.8044 -12.8043 -12.7366 -12.7365 -11.5787 -11.5779 -11.5425 -11.5418 -8.7271 -8.7269 -8.6157 -8.6153 -7.7645 -7.7627 -6.8127 -6.8126 -6.4770 -6.4755 -6.2014 -6.2012 -6.1362 -6.1356 -6.0231 -6.0228 -5.6272 -5.6267 -5.2447 -5.2436 -5.1479 -5.1471 -4.9256 -4.9254 -4.6123 -4.6111 -4.3902 -4.3898 -4.3703 -4.3693 -4.2438 -4.2431 -4.0405 -4.0400 -3.7528 -3.7524 -3.6614 -3.6609 -3.5571 -3.5565 -3.2361 -3.2347 -3.1577 -3.1573 -2.9371 -2.9349 -2.5255 -2.5251 -2.4687 -2.4686 -1.3598 -1.3580 -1.3445 -1.3424 -1.2480 -1.2474 -1.2158 -1.2142 -1.0071 -1.0066 -0.6506 -0.6505 -0.4946 -0.4939 -0.0503 -0.0490 0.2744 0.2751 2.1810 2.1812 k = 0.1679-1.0734-0.4269 ( 53170 PWs) bands (ev): -20.0984 -20.0968 -20.0326 -20.0311 -19.7177 -19.7157 -19.6981 -19.6961 -13.8235 -13.8234 -13.7129 -13.7127 -12.8024 -12.8023 -12.7387 -12.7386 -11.5764 -11.5754 -11.5449 -11.5441 -8.7254 -8.7251 -8.6174 -8.6170 -7.7665 -7.7648 -6.8066 -6.8065 -6.4765 -6.4750 -6.2016 -6.2012 -6.1248 -6.1242 -6.0414 -6.0407 -5.6210 -5.6205 -5.2510 -5.2499 -5.1642 -5.1631 -4.9175 -4.9171 -4.6104 -4.6088 -4.4004 -4.3986 -4.3449 -4.3440 -4.2035 -4.2025 -4.0914 -4.0905 -3.7575 -3.7571 -3.6434 -3.6433 -3.5669 -3.5661 -3.2286 -3.2273 -3.1741 -3.1734 -2.9284 -2.9263 -2.5255 -2.5252 -2.4689 -2.4688 -1.3781 -1.3760 -1.3258 -1.3240 -1.2488 -1.2483 -1.2155 -1.2140 -1.0068 -1.0062 -0.6501 -0.6499 -0.4958 -0.4950 -0.0488 -0.0476 0.2720 0.2728 2.1819 2.1820 k = 0.1620-1.0735-0.1401 ( 53228 PWs) bands (ev): -20.0984 -20.0968 -20.0326 -20.0311 -19.7177 -19.7157 -19.6981 -19.6961 -13.8233 -13.8232 -13.7131 -13.7130 -12.8029 -12.8028 -12.7382 -12.7380 -11.5769 -11.5759 -11.5444 -11.5436 -8.7265 -8.7263 -8.6165 -8.6160 -7.7646 -7.7628 -6.8116 -6.8114 -6.4769 -6.4754 -6.2011 -6.2008 -6.1264 -6.1261 -6.0356 -6.0353 -5.6330 -5.6326 -5.2348 -5.2338 -5.1479 -5.1471 -4.9252 -4.9246 -4.6196 -4.6186 -4.4021 -4.4000 -4.3552 -4.3533 -4.2138 -4.2130 -4.0829 -4.0823 -3.7518 -3.7514 -3.6254 -3.6251 -3.5819 -3.5813 -3.2316 -3.2303 -3.1655 -3.1650 -2.9344 -2.9323 -2.5248 -2.5245 -2.4686 -2.4686 -1.3702 -1.3682 -1.3320 -1.3301 -1.2506 -1.2500 -1.2157 -1.2140 -1.0071 -1.0065 -0.6506 -0.6505 -0.4939 -0.4932 -0.0513 -0.0503 0.2750 0.2756 2.1817 2.1818 k =-0.4807 0.3577 0.1342 ( 53219 PWs) bands (ev): -20.1479 -20.1463 -19.9981 -19.9966 -19.7595 -19.7571 -19.6671 -19.6653 -13.7917 -13.7677 -13.7082 -13.6885 -12.7928 -12.7755 -12.7294 -12.7015 -11.6096 -11.5901 -11.5717 -11.5585 -8.8040 -8.7458 -8.6369 -8.6216 -7.8488 -7.8338 -6.8931 -6.8520 -6.5283 -6.5257 -6.2223 -6.2134 -6.0829 -6.0513 -5.9813 -5.9742 -5.5045 -5.4269 -5.0982 -5.0606 -5.0018 -4.9640 -4.7332 -4.7055 -4.5709 -4.5371 -4.3468 -4.3234 -4.2954 -4.2829 -4.1983 -4.1611 -4.1096 -4.0317 -3.6905 -3.6756 -3.6356 -3.6221 -3.5819 -3.5617 -3.3737 -3.3367 -3.2547 -3.2395 -3.0557 -3.0488 -2.7812 -2.7766 -2.5004 -2.4997 -1.3686 -1.3665 -1.3031 -1.3010 -1.2817 -1.2794 -1.2297 -1.2243 -1.0348 -1.0296 -0.8253 -0.8215 -0.5826 -0.5242 -0.2355 -0.2286 0.2095 0.2210 2.1701 2.1814 k =-0.4691 0.3579-0.4395 ( 53244 PWs) bands (ev): -20.1480 -20.1463 -19.9983 -19.9964 -19.7598 -19.7569 -19.6672 -19.6653 -13.8007 -13.7394 -13.7343 -13.6815 -12.8005 -12.7633 -12.7462 -12.6882 -11.6274 -11.6068 -11.5495 -11.5469 -8.8343 -8.7247 -8.6247 -8.6230 -7.8558 -7.8263 -6.9153 -6.8333 -6.5300 -6.5248 -6.2242 -6.2110 -6.0955 -6.0352 -5.9844 -5.9718 -5.5345 -5.3713 -5.1398 -5.0779 -4.9731 -4.9584 -4.7482 -4.7149 -4.5662 -4.5087 -4.3316 -4.3172 -4.3134 -4.3006 -4.2067 -4.1451 -4.1428 -3.9894 -3.6872 -3.6861 -3.6435 -3.6415 -3.5782 -3.5461 -3.3879 -3.3184 -3.2600 -3.2352 -3.0587 -3.0462 -2.7833 -2.7741 -2.5004 -2.4991 -1.3701 -1.3686 -1.3018 -1.2988 -1.2858 -1.2818 -1.2318 -1.2198 -1.0365 -1.0266 -0.8258 -0.8201 -0.6117 -0.4954 -0.2385 -0.2251 0.2039 0.2251 2.1650 2.1870 k =-0.4809-1.0737 0.1346 ( 53184 PWs) bands (ev): -20.0984 -20.0968 -20.0326 -20.0311 -19.7177 -19.7156 -19.6982 -19.6962 -13.8249 -13.8248 -13.7114 -13.7113 -12.7956 -12.7954 -12.7460 -12.7458 -11.5657 -11.5650 -11.5550 -11.5545 -8.7064 -8.7063 -8.6376 -8.6369 -7.7677 -7.7659 -6.8076 -6.8074 -6.4765 -6.4750 -6.1963 -6.1959 -6.1357 -6.1349 -6.0237 -6.0233 -5.6250 -5.6244 -5.2536 -5.2529 -5.1410 -5.1402 -4.9524 -4.9517 -4.5698 -4.5686 -4.4286 -4.4268 -4.3592 -4.3571 -4.1979 -4.1969 -4.0927 -4.0917 -3.7576 -3.7570 -3.6567 -3.6561 -3.5721 -3.5713 -3.2084 -3.2069 -3.1438 -3.1437 -2.9525 -2.9502 -2.5254 -2.5251 -2.4681 -2.4680 -1.3671 -1.3650 -1.3425 -1.3407 -1.2510 -1.2504 -1.2158 -1.2141 -1.0077 -1.0071 -0.6499 -0.6498 -0.4876 -0.4870 -0.0494 -0.0481 0.2749 0.2756 2.1808 2.1811 k =-0.4693-1.0735-0.4391 ( 53192 PWs) bands (ev): -20.0984 -20.0969 -20.0326 -20.0311 -19.7177 -19.7157 -19.6982 -19.6962 -13.8252 -13.8251 -13.7110 -13.7109 -12.7969 -12.7968 -12.7446 -12.7445 -11.5690 -11.5686 -11.5516 -11.5513 -8.7056 -8.7055 -8.6380 -8.6376 -7.7697 -7.7680 -6.8018 -6.8017 -6.4764 -6.4749 -6.1975 -6.1970 -6.1422 -6.1412 -6.0176 -6.0170 -5.6278 -5.6272 -5.2499 -5.2489 -5.1697 -5.1687 -4.9157 -4.9157 -4.5957 -4.5942 -4.4129 -4.4113 -4.3541 -4.3525 -4.2313 -4.2303 -4.0504 -4.0497 -3.7562 -3.7560 -3.6905 -3.6903 -3.5528 -3.5527 -3.2175 -3.2160 -3.1372 -3.1372 -2.9496 -2.9474 -2.5287 -2.5285 -2.4660 -2.4658 -1.3589 -1.3579 -1.3514 -1.3513 -1.2477 -1.2471 -1.2172 -1.2156 -1.0078 -1.0072 -0.6502 -0.6500 -0.4868 -0.4861 -0.0491 -0.0480 0.2732 0.2738 2.1805 2.1806 k =-0.1563 0.3579-0.1466 ( 53262 PWs) bands (ev): -20.1483 -20.1459 -19.9980 -19.9967 -19.7596 -19.7570 -19.6672 -19.6653 -13.7891 -13.7707 -13.7118 -13.6842 -12.8058 -12.7531 -12.7319 -12.7089 -11.6566 -11.5766 -11.5497 -11.5447 -8.8125 -8.7389 -8.6390 -8.6221 -7.8615 -7.8240 -6.8914 -6.8504 -6.5314 -6.5220 -6.2234 -6.2093 -6.0918 -6.0617 -5.9759 -5.9554 -5.5007 -5.4410 -5.0928 -5.0569 -5.0210 -4.9555 -4.7292 -4.6669 -4.5955 -4.5381 -4.3512 -4.3283 -4.3084 -4.2842 -4.1973 -4.1616 -4.0826 -4.0185 -3.7181 -3.6969 -3.6539 -3.6419 -3.6076 -3.5000 -3.3682 -3.3220 -3.2544 -3.2270 -3.0721 -3.0383 -2.7905 -2.7693 -2.5051 -2.4983 -1.3783 -1.3670 -1.3033 -1.2950 -1.2884 -1.2792 -1.2282 -1.2238 -1.0352 -1.0314 -0.8278 -0.8182 -0.5962 -0.4979 -0.2331 -0.2306 0.2108 0.2183 2.1729 2.1789 k =-0.1680 0.3577 0.4271 ( 53271 PWs) bands (ev): -20.1480 -20.1463 -19.9981 -19.9966 -19.7595 -19.7571 -19.6672 -19.6653 -13.7919 -13.7681 -13.7077 -13.6882 -12.7860 -12.7700 -12.7387 -12.7061 -11.6322 -11.5857 -11.5651 -11.5438 -8.7882 -8.7423 -8.6587 -8.6254 -7.8487 -7.8342 -6.8919 -6.8514 -6.5287 -6.5257 -6.2192 -6.2118 -6.0864 -6.0575 -5.9786 -5.9643 -5.5067 -5.4327 -5.0801 -5.0581 -4.9983 -4.9943 -4.7112 -4.6920 -4.5613 -4.5313 -4.3653 -4.3534 -4.3043 -4.2777 -4.1937 -4.1328 -4.0889 -4.0666 -3.7175 -3.6795 -3.6717 -3.6390 -3.5621 -3.5226 -3.3782 -3.3276 -3.2470 -3.2223 -3.0599 -3.0518 -2.7840 -2.7732 -2.5025 -2.5013 -1.3750 -1.3692 -1.3016 -1.2986 -1.2856 -1.2836 -1.2299 -1.2240 -1.0351 -1.0302 -0.8265 -0.8212 -0.5752 -0.5153 -0.2352 -0.2277 0.2084 0.2188 2.1698 2.1811 k =-0.1621 0.3578 0.1403 ( 53240 PWs) bands (ev): -20.1483 -20.1460 -19.9982 -19.9965 -19.7594 -19.7572 -19.6672 -19.6652 -13.7973 -13.7421 -13.7390 -13.6774 -12.7996 -12.7491 -12.7351 -12.7171 -11.6345 -11.5832 -11.5630 -11.5462 -8.7881 -8.7436 -8.6462 -8.6365 -7.8669 -7.8157 -6.9116 -6.8299 -6.5325 -6.5205 -6.2293 -6.2068 -6.0763 -6.0612 -5.9905 -5.9557 -5.5311 -5.3900 -5.1265 -5.0868 -4.9962 -4.9033 -4.7687 -4.6862 -4.5897 -4.5095 -4.3613 -4.3420 -4.2914 -4.2807 -4.1837 -4.1549 -4.1065 -4.0294 -3.7051 -3.6992 -3.6687 -3.6445 -3.5753 -3.5126 -3.3615 -3.3387 -3.2506 -3.2252 -3.0680 -3.0422 -2.7875 -2.7711 -2.5051 -2.4992 -1.3770 -1.3659 -1.3034 -1.2977 -1.2873 -1.2772 -1.2296 -1.2244 -1.0340 -1.0328 -0.8285 -0.8196 -0.5649 -0.5263 -0.2344 -0.2298 0.2057 0.2236 2.1715 2.1794 k = 0.4808 0.3580-0.1344 ( 53219 PWs) bands (ev): -20.1479 -20.1463 -19.9981 -19.9966 -19.7595 -19.7571 -19.6671 -19.6653 -13.7916 -13.7677 -13.7082 -13.6885 -12.7930 -12.7753 -12.7293 -12.7016 -11.6096 -11.5903 -11.5715 -11.5585 -8.8043 -8.7455 -8.6366 -8.6220 -7.8487 -7.8338 -6.8932 -6.8518 -6.5284 -6.5256 -6.2222 -6.2134 -6.0825 -6.0516 -5.9816 -5.9739 -5.5044 -5.4272 -5.0963 -5.0618 -5.0047 -4.9616 -4.7322 -4.7064 -4.5717 -4.5365 -4.3466 -4.3242 -4.2943 -4.2832 -4.1977 -4.1619 -4.1091 -4.0319 -3.6920 -3.6751 -3.6356 -3.6211 -3.5823 -3.5617 -3.3734 -3.3370 -3.2552 -3.2391 -3.0554 -3.0490 -2.7813 -2.7765 -2.5005 -2.4997 -1.3678 -1.3673 -1.3028 -1.3013 -1.2816 -1.2796 -1.2303 -1.2237 -1.0347 -1.0298 -0.8248 -0.8219 -0.5824 -0.5244 -0.2359 -0.2283 0.2100 0.2205 2.1701 2.1814 highest occupied, lowest unoccupied level (ev): 0.5434 2.1650 ! total energy = -693.89524862 Ry Harris-Foulkes estimate = -693.89524863 Ry estimated scf accuracy < 0.00000001 Ry The total energy is the sum of the following terms: one-electron contribution = -777.91632791 Ry hartree contribution = 459.44831304 Ry xc contribution = -174.38694461 Ry ewald contribution = -201.04028914 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 10 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00053184 -0.00073972 0.00043966 atom 3 type 3 force = -0.00010622 0.00033262 -0.00011197 atom 4 type 2 force = 0.00009075 -0.00030625 -0.00053542 atom 5 type 4 force = 0.00020659 0.00047301 0.00009735 atom 6 type 2 force = -0.00077889 -0.00077429 -0.00044744 atom 7 type 4 force = 0.00080857 0.00039122 0.00071052 atom 8 type 4 force = 0.00074940 -0.00017137 -0.00112594 atom 9 type 4 force = -0.00030570 0.00010710 0.00102708 atom 10 type 2 force = -0.00001793 0.00055797 -0.00095453 atom 11 type 2 force = 0.00024293 -0.00100296 -0.00055419 atom 12 type 4 force = -0.00124102 -0.00041081 0.00011880 atom 13 type 4 force = 0.00005045 0.00043005 0.00113580 atom 14 type 4 force = 0.00044992 0.00012942 0.00027975 atom 15 type 2 force = -0.00080270 -0.00055638 0.00021413 atom 16 type 3 force = -0.00053184 0.00073972 -0.00043966 atom 17 type 3 force = 0.00010622 -0.00033262 0.00011197 atom 18 type 2 force = -0.00009075 0.00030625 0.00053542 atom 19 type 4 force = -0.00020659 -0.00047301 -0.00009735 atom 20 type 2 force = 0.00077889 0.00077429 0.00044744 atom 21 type 4 force = -0.00080857 -0.00039122 -0.00071052 atom 22 type 4 force = -0.00074940 0.00017137 0.00112594 atom 23 type 4 force = 0.00030570 -0.00010710 -0.00102708 atom 24 type 2 force = 0.00001793 -0.00055797 0.00095453 atom 25 type 2 force = -0.00024293 0.00100296 0.00055419 atom 26 type 4 force = 0.00124102 0.00041081 -0.00011880 atom 27 type 4 force = -0.00005045 -0.00043005 -0.00113580 atom 28 type 4 force = -0.00044992 -0.00012942 -0.00027975 atom 29 type 2 force = 0.00080270 0.00055638 -0.00021413 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = -0.00056996 -0.00038389 -0.00039499 atom 32 type 3 force = 0.00033956 0.00026462 0.00027177 atom 33 type 2 force = 0.00051650 -0.00021297 0.00042397 atom 34 type 4 force = -0.00022706 0.00041525 -0.00023073 atom 35 type 2 force = 0.00086790 -0.00063454 0.00039615 atom 36 type 4 force = -0.00080455 0.00039917 -0.00064031 atom 37 type 4 force = -0.00078928 -0.00016611 0.00098924 atom 38 type 4 force = 0.00027112 0.00004890 -0.00095261 atom 39 type 2 force = -0.00032415 0.00027640 0.00098715 atom 40 type 2 force = -0.00015467 -0.00104432 0.00060053 atom 41 type 4 force = 0.00125327 -0.00035759 -0.00015150 atom 42 type 4 force = -0.00004812 0.00045546 -0.00108276 atom 43 type 4 force = -0.00051572 0.00003474 -0.00032168 atom 44 type 2 force = 0.00028251 -0.00097888 -0.00005388 atom 45 type 3 force = 0.00056996 0.00038389 0.00039499 atom 46 type 3 force = -0.00033956 -0.00026462 -0.00027177 atom 47 type 2 force = -0.00051650 0.00021297 -0.00042397 atom 48 type 4 force = 0.00022706 -0.00041525 0.00023073 atom 49 type 2 force = -0.00086790 0.00063454 -0.00039615 atom 50 type 4 force = 0.00080455 -0.00039917 0.00064031 atom 51 type 4 force = 0.00078928 0.00016611 -0.00098924 atom 52 type 4 force = -0.00027112 -0.00004890 0.00095261 atom 53 type 2 force = 0.00032415 -0.00027640 -0.00098715 atom 54 type 2 force = 0.00015467 0.00104432 -0.00060053 atom 55 type 4 force = -0.00125327 0.00035759 0.00015150 atom 56 type 4 force = 0.00004812 -0.00045546 0.00108276 atom 57 type 4 force = 0.00051572 -0.00003474 0.00032168 atom 58 type 2 force = -0.00028251 0.00097888 0.00005388 Total force = 0.007563 Total SCF correction = 0.000175 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.29 0.00000313 0.00000013 -0.00000714 0.46 0.02 -1.05 0.00000013 0.00000510 -0.00000069 0.02 0.75 -0.10 -0.00000714 -0.00000069 -0.00000237 -1.05 -0.10 -0.35 number of scf cycles = 29 number of bfgs steps = 28 enthalpy old = -693.8951185186 Ry enthalpy new = -693.8952486202 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0204914140 bohr new conv_thr = 0.0000000125 Ry new unit-cell volume = 4194.23645 a.u.^3 ( 621.52171 Ang^3 ) density = 1.39871 g/cm^3 CELL_PARAMETERS (angstrom) 10.790684539 -0.001577204 0.206999097 -0.000692899 4.810806693 0.001387083 -0.242472791 0.003387246 11.967975413 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.819351500 0.973172580 12.103004653 O 0.497564038 0.944462135 10.394502107 C 9.395712615 2.379609755 10.237714452 H 9.018473474 3.183062956 9.607608208 C 0.711729800 2.554369877 8.665890245 H 1.400748478 1.836406545 8.207832636 H 1.307819309 3.360688915 9.120458277 H 0.075043997 3.003910179 7.895470257 C 8.551169148 1.925788318 11.268525825 C 7.225476728 2.617645836 11.480867940 H 7.609904967 3.391381402 0.279880861 H 6.480790268 1.901178384 11.846635742 H 6.865798120 3.102834573 10.566312963 C -0.099211002 1.899119039 9.757023604 O 1.728167348 3.839444154 0.073356940 O 10.049954810 3.868154600 1.781859497 C 1.151806234 2.433006980 1.938647152 H 1.529045374 1.629553778 2.568753385 C 9.835789048 2.258246858 3.510471348 H 9.146770371 2.976210190 3.968528968 H 9.239699539 1.451927820 3.055903316 H 10.472474862 1.808706556 4.280891347 C 1.996349700 2.886828416 0.907835768 C 3.322042121 2.194970899 0.695493653 H 2.937613882 1.421235333 11.896480743 H 4.066728580 2.911438351 0.329725862 H 3.681720729 1.709782162 1.610048630 C 10.646729851 2.913497695 2.419338000 Cu 5.273759429 2.406308367 6.088180797 O 7.005760416 3.370610868 6.168069489 O 4.530600130 3.351600077 7.658575802 C 6.425781464 -0.025297330 8.023911878 H 6.802099624 0.779024942 8.653483614 C 4.318158996 0.148422350 9.387490236 H 3.628967522 4.240203065 9.846267168 H 3.721284415 0.955079879 8.934780915 H 4.955091380 0.597419266 10.158015808 C 7.271644797 4.327929670 6.997861992 C 8.597278277 0.209605020 6.781349309 H 8.452550336 0.986074462 6.014190167 H 9.340936901 4.304301939 6.415793578 H 8.958512723 0.696330738 7.694493002 C 5.128283981 4.304917536 8.297321150 O 3.541758443 1.442005867 6.008292105 O 6.016918718 1.461016657 4.517785802 C 4.121737384 4.837914065 4.152449716 H 3.745419224 4.033591793 3.522877979 C 6.229359863 4.664194385 2.788871368 H 6.918551326 0.572413669 2.330094426 H 6.826234433 3.857536856 3.241580679 H 5.592427468 4.215197468 2.018345796 C 3.275874052 0.484687065 5.178499612 C 1.950240572 4.603011715 5.395012284 H 2.094968512 3.826542272 6.162171427 H 1.206581947 0.508314795 5.760568026 H 1.589006126 4.116285997 4.481868602 C 5.419234878 0.507699198 3.879040454 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.10711, renormalised to 178.00000 total cpu time spent up to now is 10585.6 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 total cpu time spent up to now is 10630.5 secs total energy = -693.89434472 Ry Harris-Foulkes estimate = -693.47853020 Ry estimated scf accuracy < 0.00124068 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.97E-07, avg # of iterations = 4.3 total cpu time spent up to now is 10669.9 secs total energy = -693.89482249 Ry Harris-Foulkes estimate = -693.89652259 Ry estimated scf accuracy < 0.00500804 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.97E-07, avg # of iterations = 4.0 total cpu time spent up to now is 10696.9 secs total energy = -693.89532651 Ry Harris-Foulkes estimate = -693.89541444 Ry estimated scf accuracy < 0.00023501 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.8 total cpu time spent up to now is 10722.5 secs total energy = -693.89533659 Ry Harris-Foulkes estimate = -693.89536800 Ry estimated scf accuracy < 0.00008537 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.80E-08, avg # of iterations = 3.1 total cpu time spent up to now is 10744.5 secs total energy = -693.89535143 Ry Harris-Foulkes estimate = -693.89535437 Ry estimated scf accuracy < 0.00000647 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.64E-09, avg # of iterations = 4.0 total cpu time spent up to now is 10776.5 secs total energy = -693.89535329 Ry Harris-Foulkes estimate = -693.89535399 Ry estimated scf accuracy < 0.00000205 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 3.0 total cpu time spent up to now is 10799.8 secs total energy = -693.89535352 Ry Harris-Foulkes estimate = -693.89535358 Ry estimated scf accuracy < 0.00000016 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.79E-11, avg # of iterations = 4.0 total cpu time spent up to now is 10831.8 secs total energy = -693.89535356 Ry Harris-Foulkes estimate = -693.89535357 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.49E-11, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 8.5813 magn: 0.6244 constr: 0.0000 atom: 2 charge: 3.4893 magn: 0.0644 constr: 0.0000 atom: 3 charge: 3.4907 magn: 0.0639 constr: 0.0000 atom: 4 charge: 0.6321 magn: 0.0013 constr: 0.0000 atom: 5 charge: 0.3746 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6431 magn: 0.0018 constr: 0.0000 atom: 7 charge: 0.4305 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.3919 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4067 magn: 0.0004 constr: 0.0000 atom: 10 charge: 0.6178 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6404 magn: 0.0018 constr: 0.0000 atom: 12 charge: 0.3983 magn: -0.0001 constr: 0.0000 atom: 13 charge: 0.4272 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.3957 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6141 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.4893 magn: 0.0644 constr: 0.0000 atom: 17 charge: 3.4907 magn: 0.0639 constr: 0.0000 atom: 18 charge: 0.6321 magn: 0.0013 constr: 0.0000 atom: 19 charge: 0.3746 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6431 magn: 0.0018 constr: 0.0000 atom: 21 charge: 0.4305 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.3919 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4067 magn: 0.0004 constr: 0.0000 atom: 24 charge: 0.6178 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6404 magn: 0.0018 constr: 0.0000 atom: 26 charge: 0.3983 magn: -0.0001 constr: 0.0000 atom: 27 charge: 0.4272 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.3957 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6141 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5809 magn: 0.6244 constr: 0.0000 atom: 31 charge: 3.4915 magn: 0.0643 constr: 0.0000 atom: 32 charge: 3.4899 magn: 0.0640 constr: 0.0000 atom: 33 charge: 0.6319 magn: 0.0013 constr: 0.0000 atom: 34 charge: 0.3752 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6444 magn: 0.0018 constr: 0.0000 atom: 36 charge: 0.4304 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.3924 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4051 magn: 0.0004 constr: 0.0000 atom: 39 charge: 0.6163 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6401 magn: 0.0018 constr: 0.0000 atom: 41 charge: 0.3977 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4268 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.3951 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6160 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.4915 magn: 0.0643 constr: 0.0000 atom: 46 charge: 3.4899 magn: 0.0640 constr: 0.0000 atom: 47 charge: 0.6319 magn: 0.0013 constr: 0.0000 atom: 48 charge: 0.3752 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6444 magn: 0.0018 constr: 0.0000 atom: 50 charge: 0.4304 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.3924 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4051 magn: 0.0004 constr: 0.0000 atom: 53 charge: 0.6163 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6401 magn: 0.0018 constr: 0.0000 atom: 55 charge: 0.3977 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4268 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.3951 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6160 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 10858.8 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1565 0.3573 0.1467 ( 53262 PWs) bands (ev): -20.2654 -20.2637 -20.1128 -20.1124 -19.8816 -19.8803 -19.7942 -19.7937 -13.8197 -13.8006 -13.7416 -13.7138 -12.8384 -12.7849 -12.7668 -12.7427 -11.6792 -11.5995 -11.5728 -11.5687 -8.8390 -8.7680 -8.6789 -8.6627 -7.9728 -7.9367 -6.9709 -6.9317 -6.6400 -6.6295 -6.6098 -6.6035 -6.1422 -6.1132 -6.0202 -5.9968 -5.5201 -5.4611 -5.1110 -5.0770 -5.0337 -4.9792 -4.7484 -4.6860 -4.6506 -4.5762 -4.4433 -4.4182 -4.3692 -4.3426 -4.2270 -4.1883 -4.1062 -4.0397 -3.8622 -3.7691 -3.7492 -3.7042 -3.6783 -3.5407 -3.4322 -3.3938 -3.2956 -3.2681 -3.1952 -3.1748 -2.8411 -2.8283 -2.7790 -2.7742 -2.6426 -2.6138 -1.7518 -1.7484 -1.6760 -1.6716 -1.5365 -1.5321 -1.4871 -1.4765 -1.1300 -1.1136 -0.8107 -0.7088 -0.3544 -0.3522 0.0874 0.0952 0.5209 0.5285 k = 0.1676 0.3575-0.4276 ( 53271 PWs) bands (ev): -20.2646 -20.2644 -20.1129 -20.1122 -19.8814 -19.8805 -19.7940 -19.7939 -13.8222 -13.7983 -13.7375 -13.7178 -12.8176 -12.8041 -12.7723 -12.7400 -11.6551 -11.6095 -11.5880 -11.5671 -8.8140 -8.7689 -8.7008 -8.6671 -7.9605 -7.9463 -6.9715 -6.9324 -6.6371 -6.6340 -6.6090 -6.6026 -6.1402 -6.1078 -6.0215 -6.0051 -5.5262 -5.4525 -5.0929 -5.0814 -5.0201 -5.0104 -4.7338 -4.7077 -4.6078 -4.5701 -4.4584 -4.4490 -4.3698 -4.3427 -4.2164 -4.1553 -4.1077 -4.0863 -3.8600 -3.8016 -3.7346 -3.7177 -3.6035 -3.5762 -3.4349 -3.3809 -3.2945 -3.2756 -3.1872 -3.1838 -2.8387 -2.8273 -2.7815 -2.7792 -2.6347 -2.6146 -1.7521 -1.7499 -1.6757 -1.6726 -1.5409 -1.5322 -1.4852 -1.4764 -1.1249 -1.1199 -0.7883 -0.7271 -0.3559 -0.3476 0.0838 0.0960 0.5177 0.5298 k = 0.1621 0.3574-0.1405 ( 53240 PWs) bands (ev): -20.2653 -20.2637 -20.1130 -20.1121 -19.8812 -19.8807 -19.7942 -19.7937 -13.8278 -13.7725 -13.7686 -13.7070 -12.8323 -12.7824 -12.7667 -12.7526 -11.6574 -11.6064 -11.5861 -11.5697 -8.8147 -8.7697 -8.6874 -8.6790 -7.9779 -7.9288 -6.9902 -6.9119 -6.6404 -6.6280 -6.6137 -6.6008 -6.1331 -6.1142 -6.0322 -5.9947 -5.5503 -5.4101 -5.1394 -5.1156 -5.0090 -4.9251 -4.7842 -4.7080 -4.6440 -4.5435 -4.4461 -4.4441 -4.3485 -4.3481 -4.2090 -4.1809 -4.1276 -4.0465 -3.8600 -3.7973 -3.7448 -3.7072 -3.6445 -3.5441 -3.4266 -3.4025 -3.2928 -3.2699 -3.1965 -3.1732 -2.8411 -2.8293 -2.7804 -2.7759 -2.6375 -2.6159 -1.7529 -1.7474 -1.6774 -1.6700 -1.5332 -1.5328 -1.4880 -1.4784 -1.1296 -1.1166 -0.7784 -0.7373 -0.3565 -0.3508 0.0829 0.1013 0.5187 0.5287 k = 0.1563-1.0720 0.1471 ( 53194 PWs) bands (ev): -20.2157 -20.2157 -20.1473 -20.1472 -19.8395 -19.8394 -19.8253 -19.8252 -13.8529 -13.8525 -13.7415 -13.7412 -12.8343 -12.8341 -12.7719 -12.7718 -11.6020 -11.6013 -11.5663 -11.5656 -8.7530 -8.7526 -8.6581 -8.6579 -7.8792 -7.8779 -6.8967 -6.8963 -6.6221 -6.6220 -6.5627 -6.5616 -6.1846 -6.1841 -6.0637 -6.0632 -5.6434 -5.6431 -5.2591 -5.2578 -5.1722 -5.1718 -4.9497 -4.9491 -4.6545 -4.6537 -4.4947 -4.4937 -4.4227 -4.4220 -4.2622 -4.2617 -4.0580 -4.0576 -3.8080 -3.8072 -3.7866 -3.7853 -3.6213 -3.6210 -3.2717 -3.2708 -3.2242 -3.2233 -3.0521 -3.0505 -2.7540 -2.7539 -2.6652 -2.6650 -2.5443 -2.5437 -1.7981 -1.7977 -1.6545 -1.6545 -1.5136 -1.5134 -1.4387 -1.4382 -1.0415 -1.0410 -0.7053 -0.7049 -0.0860 -0.0847 0.1175 0.1181 0.5374 0.5381 k = 0.1673-1.0718-0.4272 ( 53170 PWs) bands (ev): -20.2157 -20.2157 -20.1473 -20.1472 -19.8395 -19.8394 -19.8253 -19.8252 -13.8531 -13.8526 -13.7414 -13.7411 -12.8322 -12.8320 -12.7740 -12.7739 -11.5997 -11.5989 -11.5686 -11.5679 -8.7512 -8.7507 -8.6599 -8.6598 -7.8812 -7.8798 -6.8909 -6.8905 -6.6224 -6.6223 -6.5622 -6.5611 -6.1749 -6.1742 -6.0796 -6.0788 -5.6355 -5.6352 -5.2650 -5.2635 -5.1939 -5.1935 -4.9413 -4.9407 -4.6436 -4.6427 -4.5055 -4.5043 -4.4031 -4.4020 -4.2216 -4.2208 -4.1069 -4.1061 -3.8162 -3.8154 -3.7901 -3.7893 -3.6052 -3.6043 -3.2685 -3.2680 -3.2372 -3.2361 -3.0495 -3.0477 -2.7550 -2.7550 -2.6379 -2.6378 -2.5664 -2.5657 -1.7990 -1.7985 -1.6545 -1.6544 -1.5140 -1.5137 -1.4373 -1.4369 -1.0411 -1.0406 -0.7064 -0.7059 -0.0841 -0.0829 0.1127 0.1136 0.5399 0.5407 k = 0.1618-1.0719-0.1401 ( 53228 PWs) bands (ev): -20.2157 -20.2157 -20.1473 -20.1472 -19.8395 -19.8394 -19.8253 -19.8252 -13.8528 -13.8524 -13.7417 -13.7413 -12.8327 -12.8325 -12.7735 -12.7734 -11.6003 -11.5994 -11.5680 -11.5673 -8.7523 -8.7519 -8.6590 -8.6588 -7.8793 -7.8779 -6.8956 -6.8952 -6.6221 -6.6220 -6.5625 -6.5614 -6.1768 -6.1762 -6.0740 -6.0736 -5.6489 -5.6487 -5.2494 -5.2479 -5.1706 -5.1700 -4.9508 -4.9499 -4.6669 -4.6664 -4.4882 -4.4873 -4.4206 -4.4201 -4.2323 -4.2317 -4.0997 -4.0993 -3.8029 -3.8017 -3.7740 -3.7730 -3.6263 -3.6255 -3.2607 -3.2599 -3.2407 -3.2403 -3.0513 -3.0497 -2.7538 -2.7538 -2.6451 -2.6449 -2.5610 -2.5603 -1.7968 -1.7963 -1.6544 -1.6544 -1.5145 -1.5143 -1.4387 -1.4384 -1.0413 -1.0408 -0.7051 -0.7047 -0.0880 -0.0870 0.1192 0.1195 0.5380 0.5386 k =-0.4804 0.3572 0.1338 ( 53219 PWs) bands (ev): -20.2646 -20.2644 -20.1129 -20.1122 -19.8814 -19.8805 -19.7940 -19.7938 -13.8219 -13.7979 -13.7381 -13.7182 -12.8246 -12.8090 -12.7633 -12.7356 -11.6331 -11.6127 -11.5954 -11.5814 -8.8308 -8.7720 -8.6794 -8.6629 -7.9603 -7.9459 -6.9724 -6.9336 -6.6353 -6.6339 -6.6110 -6.6048 -6.1351 -6.1027 -6.0231 -6.0152 -5.5245 -5.4479 -5.1116 -5.0796 -5.0275 -4.9837 -4.7627 -4.7241 -4.6171 -4.5794 -4.4374 -4.4142 -4.3564 -4.3451 -4.2232 -4.1848 -4.1305 -4.0513 -3.8051 -3.7838 -3.7322 -3.7230 -3.6325 -3.6014 -3.4315 -3.3940 -3.2966 -3.2806 -3.1836 -3.1785 -2.8391 -2.8343 -2.7786 -2.7755 -2.6296 -2.6082 -1.7509 -1.7489 -1.6760 -1.6731 -1.5342 -1.5316 -1.4827 -1.4813 -1.1245 -1.1200 -0.7963 -0.7358 -0.3580 -0.3494 0.0848 0.0979 0.5218 0.5325 k =-0.4694 0.3574-0.4405 ( 53244 PWs) bands (ev): -20.2647 -20.2644 -20.1132 -20.1119 -19.8819 -19.8800 -19.7940 -19.7938 -13.8310 -13.7698 -13.7640 -13.7110 -12.8314 -12.7987 -12.7792 -12.7221 -11.6507 -11.6290 -11.5735 -11.5700 -8.8610 -8.7518 -8.6664 -8.6641 -7.9670 -7.9389 -6.9937 -6.9160 -6.6358 -6.6334 -6.6140 -6.6015 -6.1506 -6.0868 -6.0262 -6.0108 -5.5536 -5.3930 -5.1532 -5.1023 -4.9877 -4.9834 -4.7728 -4.7432 -4.6093 -4.5405 -4.4267 -4.4236 -4.3718 -4.3565 -4.2321 -4.1651 -4.1638 -4.0115 -3.8000 -3.7868 -3.7297 -3.7284 -3.6580 -3.5878 -3.4451 -3.3740 -3.3055 -3.2790 -3.1819 -3.1786 -2.8332 -2.8321 -2.7808 -2.7796 -2.6392 -2.5976 -1.7526 -1.7488 -1.6776 -1.6717 -1.5400 -1.5352 -1.4796 -1.4771 -1.1250 -1.1163 -0.8284 -0.7067 -0.3600 -0.3446 0.0790 0.1013 0.5164 0.5378 k =-0.4806-1.0721 0.1342 ( 53184 PWs) bands (ev): -20.2157 -20.2157 -20.1473 -20.1472 -19.8395 -19.8394 -19.8253 -19.8253 -13.8544 -13.8540 -13.7400 -13.7397 -12.8256 -12.8253 -12.7811 -12.7809 -11.5892 -11.5886 -11.5786 -11.5781 -8.7325 -8.7320 -8.6798 -8.6795 -7.8825 -7.8811 -6.8912 -6.8908 -6.6198 -6.6197 -6.5623 -6.5612 -6.1862 -6.1854 -6.0621 -6.0615 -5.6403 -5.6399 -5.2666 -5.2659 -5.1627 -5.1620 -4.9768 -4.9760 -4.6037 -4.6031 -4.5292 -4.5284 -4.4237 -4.4236 -4.2192 -4.2184 -4.1099 -4.1090 -3.8177 -3.8164 -3.7884 -3.7869 -3.6112 -3.6106 -3.2469 -3.2461 -3.2172 -3.2159 -3.0686 -3.0669 -2.7544 -2.7543 -2.6489 -2.6484 -2.5678 -2.5671 -1.7965 -1.7961 -1.6536 -1.6536 -1.5156 -1.5155 -1.4395 -1.4390 -1.0408 -1.0402 -0.6974 -0.6970 -0.0852 -0.0839 0.1193 0.1197 0.5328 0.5335 k =-0.4696-1.0719-0.4401 ( 53192 PWs) bands (ev): -20.2157 -20.2157 -20.1473 -20.1472 -19.8395 -19.8394 -19.8253 -19.8253 -13.8547 -13.8543 -13.7396 -13.7393 -12.8270 -12.8268 -12.7796 -12.7795 -11.5923 -11.5920 -11.5754 -11.5751 -8.7318 -8.7313 -8.6800 -8.6800 -7.8844 -7.8831 -6.8859 -6.8855 -6.6202 -6.6201 -6.5620 -6.5609 -6.1912 -6.1905 -6.0576 -6.0568 -5.6430 -5.6426 -5.2621 -5.2611 -5.1914 -5.1910 -4.9434 -4.9431 -4.6308 -4.6301 -4.5174 -4.5164 -4.4111 -4.4108 -4.2497 -4.2491 -4.0675 -4.0668 -3.8448 -3.8446 -3.7896 -3.7886 -3.5999 -3.5998 -3.2620 -3.2614 -3.2027 -3.2014 -3.0630 -3.0613 -2.7552 -2.7551 -2.6657 -2.6657 -2.5538 -2.5533 -1.7978 -1.7974 -1.6544 -1.6544 -1.5179 -1.5178 -1.4359 -1.4355 -1.0413 -1.0408 -0.6972 -0.6968 -0.0855 -0.0844 0.1177 0.1177 0.5336 0.5342 k =-0.1564 0.3573-0.1469 ( 53262 PWs) bands (ev): -20.2654 -20.2637 -20.1128 -20.1124 -19.8816 -19.8803 -19.7942 -19.7937 -13.8195 -13.8009 -13.7415 -13.7138 -12.8385 -12.7846 -12.7670 -12.7427 -11.6793 -11.5995 -11.5729 -11.5687 -8.8391 -8.7679 -8.6790 -8.6627 -7.9729 -7.9367 -6.9709 -6.9317 -6.6400 -6.6295 -6.6099 -6.6035 -6.1421 -6.1132 -6.0201 -5.9970 -5.5202 -5.4607 -5.1129 -5.0759 -5.0332 -4.9793 -4.7482 -4.6866 -4.6506 -4.5765 -4.4433 -4.4184 -4.3689 -4.3419 -4.2273 -4.1875 -4.1068 -4.0395 -3.8623 -3.7696 -3.7492 -3.7039 -3.6782 -3.5410 -3.4319 -3.3940 -3.2953 -3.2683 -3.1952 -3.1747 -2.8413 -2.8282 -2.7792 -2.7738 -2.6425 -2.6140 -1.7519 -1.7482 -1.6760 -1.6716 -1.5363 -1.5322 -1.4868 -1.4768 -1.1300 -1.1136 -0.8106 -0.7089 -0.3545 -0.3520 0.0870 0.0955 0.5198 0.5296 k =-0.1675 0.3572 0.4274 ( 53271 PWs) bands (ev): -20.2646 -20.2644 -20.1129 -20.1122 -19.8814 -19.8805 -19.7940 -19.7939 -13.8222 -13.7984 -13.7375 -13.7178 -12.8176 -12.8040 -12.7724 -12.7400 -11.6551 -11.6093 -11.5881 -11.5671 -8.8139 -8.7690 -8.7009 -8.6670 -7.9604 -7.9464 -6.9711 -6.9328 -6.6368 -6.6344 -6.6090 -6.6026 -6.1402 -6.1077 -6.0213 -6.0053 -5.5260 -5.4528 -5.0930 -5.0807 -5.0201 -5.0112 -4.7337 -4.7081 -4.6079 -4.5696 -4.4584 -4.4476 -4.3710 -4.3427 -4.2169 -4.1544 -4.1083 -4.0860 -3.8600 -3.8018 -3.7347 -3.7173 -3.6033 -3.5766 -3.4345 -3.3815 -3.2942 -3.2758 -3.1870 -3.1839 -2.8391 -2.8271 -2.7811 -2.7795 -2.6347 -2.6147 -1.7524 -1.7496 -1.6757 -1.6726 -1.5408 -1.5324 -1.4847 -1.4769 -1.1250 -1.1198 -0.7883 -0.7273 -0.3559 -0.3475 0.0842 0.0956 0.5169 0.5306 k =-0.1619 0.3573 0.1403 ( 53240 PWs) bands (ev): -20.2653 -20.2637 -20.1130 -20.1121 -19.8812 -19.8807 -19.7942 -19.7937 -13.8278 -13.7724 -13.7686 -13.7070 -12.8323 -12.7823 -12.7668 -12.7525 -11.6575 -11.6064 -11.5858 -11.5698 -8.8150 -8.7694 -8.6877 -8.6788 -7.9779 -7.9287 -6.9899 -6.9122 -6.6404 -6.6281 -6.6137 -6.6008 -6.1333 -6.1141 -6.0319 -5.9950 -5.5503 -5.4100 -5.1408 -5.1142 -5.0089 -4.9253 -4.7842 -4.7088 -4.6439 -4.5437 -4.4454 -4.4425 -4.3513 -4.3471 -4.2087 -4.1804 -4.1279 -4.0464 -3.8600 -3.7973 -3.7445 -3.7076 -3.6445 -3.5440 -3.4258 -3.4034 -3.2927 -3.2701 -3.1962 -3.1733 -2.8414 -2.8292 -2.7805 -2.7757 -2.6372 -2.6164 -1.7530 -1.7473 -1.6774 -1.6700 -1.5331 -1.5328 -1.4880 -1.4784 -1.1297 -1.1166 -0.7786 -0.7372 -0.3565 -0.3508 0.0828 0.1014 0.5182 0.5291 k = 0.4805 0.3574-0.1340 ( 53219 PWs) bands (ev): -20.2646 -20.2644 -20.1129 -20.1122 -19.8814 -19.8805 -19.7940 -19.7938 -13.8219 -13.7979 -13.7381 -13.7181 -12.8248 -12.8088 -12.7634 -12.7355 -11.6331 -11.6128 -11.5952 -11.5815 -8.8310 -8.7716 -8.6795 -8.6629 -7.9602 -7.9460 -6.9726 -6.9334 -6.6352 -6.6340 -6.6110 -6.6047 -6.1347 -6.1029 -6.0235 -6.0148 -5.5243 -5.4483 -5.1102 -5.0805 -5.0291 -4.9825 -4.7616 -4.7248 -4.6176 -4.5792 -4.4379 -4.4150 -4.3544 -4.3459 -4.2226 -4.1854 -4.1301 -4.0516 -3.8054 -3.7836 -3.7319 -3.7234 -3.6323 -3.6015 -3.4316 -3.3938 -3.2969 -3.2805 -3.1835 -3.1784 -2.8389 -2.8346 -2.7788 -2.7752 -2.6295 -2.6083 -1.7510 -1.7488 -1.6760 -1.6730 -1.5343 -1.5315 -1.4831 -1.4809 -1.1244 -1.1201 -0.7963 -0.7358 -0.3580 -0.3494 0.0852 0.0974 0.5213 0.5331 ------ SPIN DOWN ---------- k = 0.1565 0.3573 0.1467 ( 53262 PWs) bands (ev): -20.1508 -20.1490 -19.9997 -19.9993 -19.7620 -19.7606 -19.6689 -19.6684 -13.7908 -13.7720 -13.7131 -13.6853 -12.8075 -12.7552 -12.7333 -12.7106 -11.6635 -11.5835 -11.5566 -11.5521 -8.8174 -8.7441 -8.6442 -8.6280 -7.8646 -7.8273 -6.8955 -6.8548 -6.5344 -6.5253 -6.2265 -6.2136 -6.0976 -6.0677 -5.9824 -5.9618 -5.5040 -5.4448 -5.0909 -5.0586 -5.0220 -4.9595 -4.7311 -4.6677 -4.6012 -4.5422 -4.3552 -4.3327 -4.3155 -4.2907 -4.2025 -4.1684 -4.0868 -4.0240 -3.7196 -3.6986 -3.6563 -3.6465 -3.6100 -3.5018 -3.3701 -3.3221 -3.2567 -3.2275 -3.0734 -3.0394 -2.7909 -2.7707 -2.5085 -2.5018 -1.3834 -1.3715 -1.3080 -1.2991 -1.2905 -1.2800 -1.2317 -1.2291 -1.0376 -1.0336 -0.8316 -0.8224 -0.5993 -0.5022 -0.2383 -0.2362 0.2066 0.2137 2.1718 2.1764 k = 0.1676 0.3575-0.4276 ( 53271 PWs) bands (ev): -20.1500 -20.1498 -19.9998 -19.9991 -19.7618 -19.7608 -19.6687 -19.6686 -13.7935 -13.7695 -13.7090 -13.6894 -12.7878 -12.7720 -12.7404 -12.7077 -11.6392 -11.5931 -11.5719 -11.5508 -8.7935 -8.7474 -8.6636 -8.6312 -7.8520 -7.8372 -6.8963 -6.8554 -6.5317 -6.5289 -6.2229 -6.2153 -6.0920 -6.0640 -5.9852 -5.9706 -5.5101 -5.4358 -5.0793 -5.0611 -5.0017 -4.9942 -4.7124 -4.6934 -4.5673 -4.5356 -4.3716 -4.3603 -4.3076 -4.2832 -4.1984 -4.1380 -4.0947 -4.0724 -3.7198 -3.6814 -3.6735 -3.6425 -3.5651 -3.5249 -3.3797 -3.3285 -3.2488 -3.2228 -3.0611 -3.0529 -2.7843 -2.7746 -2.5059 -2.5048 -1.3805 -1.3733 -1.3060 -1.3033 -1.2873 -1.2847 -1.2344 -1.2281 -1.0376 -1.0325 -0.8296 -0.8260 -0.5787 -0.5195 -0.2404 -0.2332 0.2036 0.2147 2.1683 2.1789 k = 0.1621 0.3574-0.1405 ( 53240 PWs) bands (ev): -20.1507 -20.1491 -20.0000 -19.9990 -19.7615 -19.7611 -19.6689 -19.6684 -13.7989 -13.7434 -13.7405 -13.6785 -12.8015 -12.7509 -12.7367 -12.7188 -11.6415 -11.5901 -11.5701 -11.5533 -8.7930 -8.7491 -8.6513 -8.6423 -7.8701 -7.8189 -6.9158 -6.8341 -6.5355 -6.5238 -6.2326 -6.2110 -6.0815 -6.0676 -5.9974 -5.9619 -5.5345 -5.3937 -5.1239 -5.0908 -4.9971 -4.9072 -4.7681 -4.6881 -4.5966 -4.5124 -4.3685 -4.3464 -4.2982 -4.2839 -4.1896 -4.1613 -4.1105 -4.0351 -3.7075 -3.7014 -3.6713 -3.6472 -3.5781 -3.5148 -3.3635 -3.3391 -3.2525 -3.2256 -3.0691 -3.0434 -2.7877 -2.7726 -2.5085 -2.5027 -1.3824 -1.3701 -1.3077 -1.3015 -1.2897 -1.2786 -1.2330 -1.2296 -1.0364 -1.0351 -0.8320 -0.8240 -0.5683 -0.5304 -0.2398 -0.2351 0.2014 0.2191 2.1698 2.1775 k = 0.1563-1.0720 0.1471 ( 53194 PWs) bands (ev): -20.0998 -20.0997 -20.0349 -20.0348 -19.7192 -19.7191 -19.7004 -19.7003 -13.8248 -13.8244 -13.7136 -13.7133 -12.8059 -12.8057 -12.7378 -12.7377 -11.5862 -11.5854 -11.5498 -11.5492 -8.7329 -8.7325 -8.6217 -8.6216 -7.7677 -7.7663 -6.8182 -6.8178 -6.4800 -6.4789 -6.2056 -6.2055 -6.1412 -6.1404 -6.0290 -6.0285 -5.6292 -5.6288 -5.2425 -5.2411 -5.1498 -5.1494 -4.9264 -4.9259 -4.6139 -4.6133 -4.3942 -4.3936 -4.3732 -4.3723 -4.2493 -4.2488 -4.0458 -4.0453 -3.7553 -3.7541 -3.6648 -3.6641 -3.5596 -3.5590 -3.2388 -3.2376 -3.1602 -3.1599 -2.9400 -2.9384 -2.5285 -2.5277 -2.4729 -2.4727 -1.3647 -1.3630 -1.3493 -1.3473 -1.2529 -1.2524 -1.2200 -1.2190 -1.0102 -1.0101 -0.6533 -0.6528 -0.4987 -0.4982 -0.0548 -0.0535 0.2697 0.2702 2.1783 2.1793 k = 0.1673-1.0718-0.4272 ( 53170 PWs) bands (ev): -20.0998 -20.0997 -20.0349 -20.0348 -19.7192 -19.7191 -19.7004 -19.7003 -13.8249 -13.8245 -13.7135 -13.7132 -12.8040 -12.8037 -12.7399 -12.7397 -11.5838 -11.5830 -11.5522 -11.5515 -8.7312 -8.7307 -8.6234 -8.6233 -7.7698 -7.7684 -6.8121 -6.8117 -6.4795 -6.4783 -6.2059 -6.2056 -6.1301 -6.1292 -6.0469 -6.0461 -5.6230 -5.6227 -5.2486 -5.2471 -5.1662 -5.1659 -4.9184 -4.9178 -4.6116 -4.6108 -4.4034 -4.4022 -4.3487 -4.3481 -4.2084 -4.2075 -4.0968 -4.0961 -3.7600 -3.7587 -3.6464 -3.6463 -3.5698 -3.5691 -3.2314 -3.2303 -3.1765 -3.1759 -2.9314 -2.9298 -2.5286 -2.5278 -2.4730 -2.4729 -1.3829 -1.3810 -1.3308 -1.3291 -1.2537 -1.2533 -1.2197 -1.2188 -1.0099 -1.0096 -0.6528 -0.6522 -0.4999 -0.4993 -0.0532 -0.0520 0.2672 0.2678 2.1792 2.1802 k = 0.1618-1.0719-0.1401 ( 53228 PWs) bands (ev): -20.0998 -20.0997 -20.0349 -20.0348 -19.7192 -19.7191 -19.7004 -19.7003 -13.8247 -13.8243 -13.7137 -13.7134 -12.8045 -12.8042 -12.7394 -12.7392 -11.5844 -11.5835 -11.5517 -11.5510 -8.7323 -8.7319 -8.6225 -8.6223 -7.7678 -7.7665 -6.8170 -6.8166 -6.4799 -6.4787 -6.2054 -6.2051 -6.1317 -6.1311 -6.0412 -6.0407 -5.6352 -5.6349 -5.2324 -5.2309 -5.1500 -5.1494 -4.9256 -4.9248 -4.6218 -4.6213 -4.4046 -4.4039 -4.3581 -4.3576 -4.2192 -4.2186 -4.0883 -4.0877 -3.7543 -3.7531 -3.6289 -3.6283 -3.5844 -3.5837 -3.2346 -3.2335 -3.1676 -3.1673 -2.9374 -2.9358 -2.5279 -2.5271 -2.4728 -2.4727 -1.3750 -1.3731 -1.3370 -1.3353 -1.2554 -1.2550 -1.2198 -1.2189 -1.0102 -1.0100 -0.6533 -0.6528 -0.4980 -0.4975 -0.0559 -0.0547 0.2703 0.2705 2.1790 2.1800 k =-0.4804 0.3572 0.1338 ( 53219 PWs) bands (ev): -20.1499 -20.1498 -19.9999 -19.9991 -19.7618 -19.7609 -19.6687 -19.6685 -13.7932 -13.7691 -13.7095 -13.6897 -12.7946 -12.7775 -12.7310 -12.7031 -11.6168 -11.5969 -11.5790 -11.5654 -8.8090 -8.7511 -8.6422 -8.6274 -7.8520 -7.8369 -6.8972 -6.8564 -6.5315 -6.5287 -6.2257 -6.2172 -6.0885 -6.0577 -5.9877 -5.9804 -5.5081 -5.4307 -5.0972 -5.0614 -5.0053 -4.9654 -4.7340 -4.7085 -4.5771 -4.5406 -4.3527 -4.3284 -4.3004 -4.2876 -4.2043 -4.1660 -4.1153 -4.0376 -3.6928 -3.6769 -3.6383 -3.6246 -3.5850 -3.5645 -3.3742 -3.3381 -3.2563 -3.2402 -3.0568 -3.0500 -2.7821 -2.7776 -2.5038 -2.5032 -1.3733 -1.3714 -1.3076 -1.3054 -1.2833 -1.2810 -1.2340 -1.2287 -1.0371 -1.0320 -0.8293 -0.8255 -0.5860 -0.5282 -0.2410 -0.2339 0.2051 0.2166 2.1685 2.1795 k =-0.4694 0.3574-0.4405 ( 53244 PWs) bands (ev): -20.1500 -20.1497 -20.0002 -19.9988 -19.7623 -19.7604 -19.6687 -19.6686 -13.8023 -13.7407 -13.7358 -13.6827 -12.8021 -12.7653 -12.7480 -12.6896 -11.6345 -11.6134 -11.5570 -11.5537 -8.8391 -8.7301 -8.6301 -8.6287 -7.8590 -7.8295 -6.9193 -6.8380 -6.5332 -6.5278 -6.2274 -6.2152 -6.1008 -6.0420 -5.9909 -5.9778 -5.5379 -5.3756 -5.1384 -5.0805 -4.9736 -4.9616 -4.7468 -4.7198 -4.5725 -4.5116 -4.3365 -4.3226 -4.3175 -4.3084 -4.2109 -4.1502 -4.1487 -3.9948 -3.6894 -3.6878 -3.6473 -3.6437 -3.5808 -3.5488 -3.3878 -3.3200 -3.2620 -3.2358 -3.0601 -3.0471 -2.7843 -2.7750 -2.5039 -2.5026 -1.3747 -1.3737 -1.3067 -1.3034 -1.2870 -1.2830 -1.2361 -1.2243 -1.0389 -1.0289 -0.8297 -0.8243 -0.6149 -0.4996 -0.2439 -0.2303 0.1995 0.2207 2.1633 2.1851 k =-0.4806-1.0721 0.1342 ( 53184 PWs) bands (ev): -20.0998 -20.0997 -20.0349 -20.0348 -19.7191 -19.7191 -19.7004 -19.7003 -13.8263 -13.8259 -13.7121 -13.7117 -12.7972 -12.7969 -12.7471 -12.7469 -11.5732 -11.5726 -11.5623 -11.5618 -8.7126 -8.7121 -8.6433 -8.6430 -7.7709 -7.7695 -6.8129 -6.8126 -6.4796 -6.4785 -6.2006 -6.2004 -6.1408 -6.1398 -6.0293 -6.0286 -5.6275 -5.6271 -5.2508 -5.2500 -5.1429 -5.1421 -4.9533 -4.9525 -4.5716 -4.5710 -4.4317 -4.4310 -4.3626 -4.3621 -4.2015 -4.2006 -4.0983 -4.0975 -3.7602 -3.7588 -3.6598 -3.6590 -3.5753 -3.5748 -3.2112 -3.2099 -3.1460 -3.1456 -2.9556 -2.9539 -2.5285 -2.5277 -2.4721 -2.4720 -1.3717 -1.3698 -1.3474 -1.3458 -1.2559 -1.2555 -1.2199 -1.2189 -1.0108 -1.0106 -0.6527 -0.6521 -0.4918 -0.4914 -0.0539 -0.0526 0.2702 0.2706 2.1781 2.1792 k =-0.4696-1.0719-0.4401 ( 53192 PWs) bands (ev): -20.0998 -20.0997 -20.0349 -20.0348 -19.7191 -19.7191 -19.7004 -19.7003 -13.8266 -13.8262 -13.7117 -13.7114 -12.7985 -12.7982 -12.7457 -12.7456 -11.5764 -11.5760 -11.5590 -11.5588 -8.7117 -8.7112 -8.6438 -8.6437 -7.7730 -7.7716 -6.8072 -6.8068 -6.4794 -6.4783 -6.2018 -6.2017 -6.1470 -6.1458 -6.0234 -6.0226 -5.6302 -5.6298 -5.2469 -5.2459 -5.1714 -5.1711 -4.9171 -4.9168 -4.5972 -4.5965 -4.4159 -4.4150 -4.3576 -4.3575 -4.2352 -4.2344 -4.0557 -4.0551 -3.7585 -3.7575 -3.6939 -3.6937 -3.5560 -3.5559 -3.2200 -3.2187 -3.1399 -3.1395 -2.9528 -2.9511 -2.5321 -2.5311 -2.4699 -2.4698 -1.3637 -1.3631 -1.3561 -1.3560 -1.2526 -1.2522 -1.2213 -1.2204 -1.0109 -1.0107 -0.6529 -0.6523 -0.4910 -0.4905 -0.0536 -0.0524 0.2685 0.2687 2.1778 2.1787 k =-0.1564 0.3573-0.1469 ( 53262 PWs) bands (ev): -20.1508 -20.1490 -19.9997 -19.9993 -19.7620 -19.7606 -19.6689 -19.6684 -13.7906 -13.7723 -13.7130 -13.6854 -12.8076 -12.7548 -12.7336 -12.7105 -11.6635 -11.5834 -11.5568 -11.5520 -8.8175 -8.7440 -8.6443 -8.6279 -7.8647 -7.8272 -6.8955 -6.8547 -6.5344 -6.5253 -6.2266 -6.2133 -6.0976 -6.0677 -5.9823 -5.9620 -5.5041 -5.4444 -5.0927 -5.0578 -5.0213 -4.9595 -4.7308 -4.6682 -4.6012 -4.5424 -4.3550 -4.3326 -4.3156 -4.2901 -4.2026 -4.1676 -4.0876 -4.0236 -3.7196 -3.6989 -3.6562 -3.6464 -3.6101 -3.5019 -3.3696 -3.3227 -3.2565 -3.2276 -3.0733 -3.0393 -2.7911 -2.7706 -2.5085 -2.5018 -1.3829 -1.3718 -1.3079 -1.2993 -1.2902 -1.2805 -1.2323 -1.2285 -1.0376 -1.0336 -0.8317 -0.8223 -0.5993 -0.5023 -0.2385 -0.2358 0.2064 0.2139 2.1707 2.1775 k =-0.1675 0.3572 0.4274 ( 53271 PWs) bands (ev): -20.1499 -20.1498 -19.9998 -19.9991 -19.7618 -19.7608 -19.6687 -19.6686 -13.7934 -13.7696 -13.7090 -13.6894 -12.7878 -12.7718 -12.7405 -12.7077 -11.6392 -11.5930 -11.5721 -11.5508 -8.7933 -8.7476 -8.6637 -8.6312 -7.8519 -7.8373 -6.8959 -6.8558 -6.5317 -6.5289 -6.2225 -6.2157 -6.0921 -6.0638 -5.9850 -5.9708 -5.5099 -5.4360 -5.0794 -5.0604 -5.0010 -4.9957 -4.7121 -4.6938 -4.5674 -4.5352 -4.3705 -4.3600 -4.3089 -4.2830 -4.1989 -4.1372 -4.0953 -4.0722 -3.7198 -3.6815 -3.6732 -3.6425 -3.5649 -3.5251 -3.3792 -3.3291 -3.2486 -3.2230 -3.0611 -3.0528 -2.7845 -2.7745 -2.5059 -2.5047 -1.3797 -1.3738 -1.3063 -1.3031 -1.2870 -1.2851 -1.2342 -1.2283 -1.0375 -1.0325 -0.8305 -0.8251 -0.5787 -0.5195 -0.2406 -0.2329 0.2039 0.2144 2.1679 2.1794 k =-0.1619 0.3573 0.1403 ( 53240 PWs) bands (ev): -20.1507 -20.1491 -20.0000 -19.9990 -19.7616 -19.7611 -19.6689 -19.6684 -13.7989 -13.7434 -13.7405 -13.6785 -12.8015 -12.7508 -12.7368 -12.7187 -11.6416 -11.5902 -11.5698 -11.5534 -8.7933 -8.7488 -8.6515 -8.6422 -7.8701 -7.8189 -6.9156 -6.8343 -6.5355 -6.5238 -6.2324 -6.2112 -6.0817 -6.0675 -5.9971 -5.9622 -5.5345 -5.3936 -5.1250 -5.0896 -4.9969 -4.9073 -4.7681 -4.6889 -4.5966 -4.5126 -4.3671 -4.3457 -4.2972 -4.2868 -4.1891 -4.1609 -4.1109 -4.0349 -3.7071 -3.7012 -3.6716 -3.6472 -3.5782 -3.5148 -3.3627 -3.3399 -3.2522 -3.2259 -3.0691 -3.0433 -2.7880 -2.7724 -2.5085 -2.5027 -1.3816 -1.3707 -1.3077 -1.3019 -1.2896 -1.2786 -1.2337 -1.2290 -1.0365 -1.0349 -0.8325 -0.8236 -0.5684 -0.5304 -0.2397 -0.2352 0.2013 0.2192 2.1695 2.1778 k = 0.4805 0.3574-0.1340 ( 53219 PWs) bands (ev): -20.1499 -20.1498 -19.9999 -19.9991 -19.7618 -19.7609 -19.6687 -19.6685 -13.7932 -13.7692 -13.7095 -13.6897 -12.7948 -12.7772 -12.7311 -12.7031 -11.6168 -11.5970 -11.5788 -11.5654 -8.8092 -8.7508 -8.6423 -8.6274 -7.8519 -7.8371 -6.8973 -6.8563 -6.5315 -6.5287 -6.2258 -6.2170 -6.0883 -6.0579 -5.9881 -5.9801 -5.5079 -5.4311 -5.0960 -5.0620 -5.0068 -4.9643 -4.7331 -4.7092 -4.5776 -4.5403 -4.3532 -4.3287 -4.2989 -4.2884 -4.2035 -4.1666 -4.1150 -4.0377 -3.6932 -3.6772 -3.6383 -3.6237 -3.5854 -3.5645 -3.3739 -3.3383 -3.2565 -3.2400 -3.0568 -3.0500 -2.7823 -2.7775 -2.5040 -2.5031 -1.3727 -1.3721 -1.3072 -1.3057 -1.2833 -1.2810 -1.2344 -1.2282 -1.0371 -1.0321 -0.8287 -0.8261 -0.5859 -0.5283 -0.2412 -0.2336 0.2056 0.2161 2.1682 2.1798 highest occupied, lowest unoccupied level (ev): 0.5407 2.1633 ! total energy = -693.89535356 Ry Harris-Foulkes estimate = -693.89535357 Ry estimated scf accuracy < 0.00000001 Ry The total energy is the sum of the following terms: one-electron contribution = -778.58325402 Ry hartree contribution = 459.75798048 Ry xc contribution = -174.38447615 Ry ewald contribution = -200.68560387 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 9 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00074939 -0.00014487 -0.00053203 atom 3 type 3 force = -0.00050846 -0.00032294 0.00039865 atom 4 type 2 force = -0.00012556 -0.00028436 0.00006587 atom 5 type 4 force = 0.00031220 -0.00000165 0.00018689 atom 6 type 2 force = -0.00019661 -0.00042520 -0.00016274 atom 7 type 4 force = 0.00091799 0.00022589 0.00055279 atom 8 type 4 force = 0.00028349 -0.00051971 -0.00095593 atom 9 type 4 force = -0.00097516 0.00041959 0.00064075 atom 10 type 2 force = 0.00020799 -0.00016578 -0.00021340 atom 11 type 2 force = -0.00018436 -0.00045775 -0.00015691 atom 12 type 4 force = -0.00085468 -0.00067411 -0.00013714 atom 13 type 4 force = 0.00002832 0.00017665 0.00114057 atom 14 type 4 force = 0.00038912 0.00043498 -0.00029231 atom 15 type 2 force = -0.00021157 -0.00001667 -0.00039430 atom 16 type 3 force = -0.00074939 0.00014487 0.00053203 atom 17 type 3 force = 0.00050846 0.00032294 -0.00039865 atom 18 type 2 force = 0.00012556 0.00028436 -0.00006587 atom 19 type 4 force = -0.00031220 0.00000165 -0.00018689 atom 20 type 2 force = 0.00019661 0.00042520 0.00016274 atom 21 type 4 force = -0.00091799 -0.00022589 -0.00055279 atom 22 type 4 force = -0.00028349 0.00051971 0.00095593 atom 23 type 4 force = 0.00097516 -0.00041959 -0.00064075 atom 24 type 2 force = -0.00020799 0.00016578 0.00021340 atom 25 type 2 force = 0.00018436 0.00045775 0.00015691 atom 26 type 4 force = 0.00085468 0.00067411 0.00013714 atom 27 type 4 force = -0.00002832 -0.00017665 -0.00114057 atom 28 type 4 force = -0.00038912 -0.00043498 0.00029231 atom 29 type 2 force = 0.00021157 0.00001667 0.00039430 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = -0.00097325 -0.00001818 0.00039130 atom 32 type 3 force = 0.00065994 -0.00048277 -0.00024617 atom 33 type 2 force = -0.00013242 -0.00036944 0.00018464 atom 34 type 4 force = -0.00025349 0.00002896 -0.00027579 atom 35 type 2 force = 0.00013077 -0.00041313 0.00027169 atom 36 type 4 force = -0.00085274 0.00034457 -0.00052065 atom 37 type 4 force = -0.00033187 -0.00049037 0.00081630 atom 38 type 4 force = 0.00095782 0.00038138 -0.00056813 atom 39 type 2 force = -0.00004501 -0.00020908 0.00012898 atom 40 type 2 force = 0.00006940 -0.00049890 0.00012368 atom 41 type 4 force = 0.00087879 -0.00068409 0.00015133 atom 42 type 4 force = 0.00001789 0.00015626 -0.00111553 atom 43 type 4 force = -0.00042983 0.00037365 0.00032786 atom 44 type 2 force = 0.00042096 -0.00019347 0.00034833 atom 45 type 3 force = 0.00097325 0.00001818 -0.00039130 atom 46 type 3 force = -0.00065994 0.00048277 0.00024617 atom 47 type 2 force = 0.00013242 0.00036944 -0.00018464 atom 48 type 4 force = 0.00025349 -0.00002896 0.00027579 atom 49 type 2 force = -0.00013077 0.00041313 -0.00027169 atom 50 type 4 force = 0.00085274 -0.00034457 0.00052065 atom 51 type 4 force = 0.00033187 0.00049037 -0.00081630 atom 52 type 4 force = -0.00095782 -0.00038138 0.00056813 atom 53 type 2 force = 0.00004501 0.00020908 -0.00012898 atom 54 type 2 force = -0.00006940 0.00049890 -0.00012368 atom 55 type 4 force = -0.00087879 0.00068409 -0.00015133 atom 56 type 4 force = -0.00001789 -0.00015626 0.00111553 atom 57 type 4 force = 0.00042983 -0.00037365 -0.00032786 atom 58 type 2 force = -0.00042096 0.00019347 -0.00034833 Total force = 0.006162 Total SCF correction = 0.000195 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.20 0.00000155 -0.00000012 -0.00000420 0.23 -0.02 -0.62 -0.00000012 0.00000402 -0.00000012 -0.02 0.59 -0.02 -0.00000420 -0.00000012 -0.00000151 -0.62 -0.02 -0.22 number of scf cycles = 30 number of bfgs steps = 29 enthalpy old = -693.8952486202 Ry enthalpy new = -693.8953535650 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0142369833 bohr new conv_thr = 0.0000000105 Ry new unit-cell volume = 4196.18091 a.u.^3 ( 621.80985 Ang^3 ) density = 1.39806 g/cm^3 CELL_PARAMETERS (angstrom) 10.792952851 -0.001600833 0.198118952 -0.000705179 4.815536980 0.001322098 -0.252387470 0.003234615 11.959263293 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.812807865 0.974581251 12.087048545 O 0.488997708 0.947493221 10.388643255 C 9.388600475 2.382056740 10.221985124 H 9.012172965 3.186954874 9.593014587 C 0.704157750 2.555477607 8.659629520 H 1.393630153 1.836445721 8.203777947 H 1.302169458 3.361829426 9.111551175 H 0.068882746 3.005248871 7.888391411 C 8.544539936 1.927663893 11.253178731 C 7.218278308 2.618308734 11.467009621 H 7.610113421 3.392380313 0.274832464 H 6.474502671 1.901687952 11.834346525 H 6.857428877 3.103915933 10.553213053 C -0.108241337 1.901851791 9.750563488 O 1.727052336 3.842589510 0.071655799 O 10.050862493 3.869677540 1.770061099 C 1.151259726 2.435114022 1.936719230 H 1.527687236 1.630215888 2.565689756 C 9.835702451 2.261693155 3.499074823 H 9.146230048 2.980725040 3.954926407 H 9.237690743 1.455341335 3.047153168 H 10.470977465 1.811921891 4.270312943 C 1.995320265 2.889506869 0.905525612 C 3.321581893 2.198862027 0.691694722 H 2.929746780 1.424790449 11.883871890 H 4.065357530 2.915482810 0.324357829 H 3.682431324 1.713254829 1.605491290 C 10.648101538 2.915318970 2.408140866 Cu 5.269930106 2.408585381 6.079352172 O 7.000548445 3.374756311 6.157235559 O 4.525755115 3.356427899 7.647496023 C 6.421355609 -0.025393777 8.013497063 H 6.796991167 0.780485981 8.641640280 C 4.311874138 0.147186371 9.376303975 H 3.622245099 4.242725784 9.832777706 H 3.713159904 0.953805097 8.925809826 H 4.947325736 0.596415088 10.147672353 C 7.266816660 4.332128892 6.986718728 C 8.592929229 0.207878471 6.768839972 H 8.450858377 0.984614982 6.001617146 H 9.335770982 4.307169611 6.401758119 H 8.955370829 0.694961392 7.681266639 C 5.123724842 4.309684850 8.286464605 O 3.539311767 1.442414451 6.001468785 O 6.014105086 1.460742863 4.511208331 C 4.118504592 4.842564538 4.145207280 H 3.742869034 4.036684781 3.517064063 C 6.227986074 4.669984390 2.782400379 H 6.917615102 0.574444978 2.325926638 H 6.826700297 3.863365664 3.232894517 H 5.592534465 4.220755674 2.011032001 C 3.273043542 0.485041870 5.171985626 C 1.946930972 4.609292290 5.389864371 H 2.089001824 3.832555780 6.157087197 H 1.204089219 0.510001151 5.756946234 H 1.584489372 4.122209370 4.477437715 C 5.416135370 0.507485911 3.872239749 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.07599, renormalised to 178.00000 total cpu time spent up to now is 10879.2 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.3 total cpu time spent up to now is 10918.8 secs total energy = -693.89494653 Ry Harris-Foulkes estimate = -693.59940319 Ry estimated scf accuracy < 0.00054443 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.06E-07, avg # of iterations = 4.6 total cpu time spent up to now is 10959.6 secs total energy = -693.89519017 Ry Harris-Foulkes estimate = -693.89598016 Ry estimated scf accuracy < 0.00236324 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.06E-07, avg # of iterations = 4.0 total cpu time spent up to now is 10986.6 secs total energy = -693.89541902 Ry Harris-Foulkes estimate = -693.89545964 Ry estimated scf accuracy < 0.00012285 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.90E-08, avg # of iterations = 2.0 total cpu time spent up to now is 11009.4 secs total energy = -693.89541837 Ry Harris-Foulkes estimate = -693.89543527 Ry estimated scf accuracy < 0.00004558 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.3 total cpu time spent up to now is 11031.5 secs total energy = -693.89542574 Ry Harris-Foulkes estimate = -693.89542713 Ry estimated scf accuracy < 0.00000296 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.66E-09, avg # of iterations = 4.0 total cpu time spent up to now is 11065.0 secs total energy = -693.89542683 Ry Harris-Foulkes estimate = -693.89542721 Ry estimated scf accuracy < 0.00000113 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.37E-10, avg # of iterations = 3.0 total cpu time spent up to now is 11087.0 secs total energy = -693.89542693 Ry Harris-Foulkes estimate = -693.89542697 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.39E-11, avg # of iterations = 4.0 total cpu time spent up to now is 11119.1 secs total energy = -693.89542695 Ry Harris-Foulkes estimate = -693.89542696 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.16E-11, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 8.5821 magn: 0.6245 constr: 0.0000 atom: 2 charge: 3.4899 magn: 0.0644 constr: 0.0000 atom: 3 charge: 3.4909 magn: 0.0639 constr: 0.0000 atom: 4 charge: 0.6323 magn: 0.0013 constr: 0.0000 atom: 5 charge: 0.3749 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6431 magn: 0.0018 constr: 0.0000 atom: 7 charge: 0.4299 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.3917 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4069 magn: 0.0004 constr: 0.0000 atom: 10 charge: 0.6181 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6404 magn: 0.0017 constr: 0.0000 atom: 12 charge: 0.3981 magn: -0.0001 constr: 0.0000 atom: 13 charge: 0.4269 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.3956 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6144 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.4899 magn: 0.0644 constr: 0.0000 atom: 17 charge: 3.4909 magn: 0.0639 constr: 0.0000 atom: 18 charge: 0.6323 magn: 0.0013 constr: 0.0000 atom: 19 charge: 0.3749 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6431 magn: 0.0018 constr: 0.0000 atom: 21 charge: 0.4299 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.3917 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4069 magn: 0.0004 constr: 0.0000 atom: 24 charge: 0.6181 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6404 magn: 0.0017 constr: 0.0000 atom: 26 charge: 0.3981 magn: -0.0001 constr: 0.0000 atom: 27 charge: 0.4269 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.3956 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6144 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5817 magn: 0.6245 constr: 0.0000 atom: 31 charge: 3.4921 magn: 0.0643 constr: 0.0000 atom: 32 charge: 3.4902 magn: 0.0640 constr: 0.0000 atom: 33 charge: 0.6320 magn: 0.0013 constr: 0.0000 atom: 34 charge: 0.3755 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6444 magn: 0.0018 constr: 0.0000 atom: 36 charge: 0.4299 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.3921 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4053 magn: 0.0004 constr: 0.0000 atom: 39 charge: 0.6165 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6401 magn: 0.0018 constr: 0.0000 atom: 41 charge: 0.3974 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4264 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.3949 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6163 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.4921 magn: 0.0643 constr: 0.0000 atom: 46 charge: 3.4902 magn: 0.0640 constr: 0.0000 atom: 47 charge: 0.6320 magn: 0.0013 constr: 0.0000 atom: 48 charge: 0.3755 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6444 magn: 0.0018 constr: 0.0000 atom: 50 charge: 0.4299 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.3921 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4053 magn: 0.0004 constr: 0.0000 atom: 53 charge: 0.6165 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6401 magn: 0.0018 constr: 0.0000 atom: 55 charge: 0.3974 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4264 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.3949 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6163 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 11146.8 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1566 0.3570 0.1469 ( 53262 PWs) bands (ev): -20.2675 -20.2655 -20.1149 -20.1133 -19.8836 -19.8819 -19.7961 -19.7946 -13.8201 -13.8009 -13.7418 -13.7139 -12.8392 -12.7857 -12.7675 -12.7433 -11.6838 -11.6040 -11.5774 -11.5735 -8.8435 -8.7726 -8.6837 -8.6676 -7.9761 -7.9401 -6.9740 -6.9351 -6.6429 -6.6323 -6.6123 -6.6059 -6.1466 -6.1180 -6.0251 -6.0015 -5.5196 -5.4605 -5.1081 -5.0742 -5.0308 -4.9775 -4.7470 -4.6856 -4.6539 -4.5773 -4.4472 -4.4227 -4.3750 -4.3475 -4.2326 -4.1958 -4.1132 -4.0469 -3.8669 -3.7746 -3.7510 -3.7056 -3.6844 -3.5458 -3.4321 -3.3940 -3.2960 -3.2685 -3.1960 -3.1748 -2.8413 -2.8280 -2.7816 -2.7765 -2.6466 -2.6182 -1.7530 -1.7497 -1.6779 -1.6734 -1.5380 -1.5331 -1.4900 -1.4792 -1.1320 -1.1158 -0.8130 -0.7122 -0.3584 -0.3560 0.0851 0.0929 0.5202 0.5276 k = 0.1672 0.3571-0.4278 ( 53271 PWs) bands (ev): -20.2670 -20.2659 -20.1149 -20.1133 -19.8834 -19.8820 -19.7960 -19.7947 -13.8226 -13.7987 -13.7377 -13.7179 -12.8183 -12.8050 -12.7730 -12.7406 -11.6596 -11.6142 -11.5926 -11.5717 -8.8186 -8.7736 -8.7054 -8.6719 -7.9637 -7.9498 -6.9746 -6.9358 -6.6401 -6.6366 -6.6115 -6.6049 -6.1447 -6.1126 -6.0263 -6.0098 -5.5255 -5.4520 -5.0899 -5.0793 -5.0179 -5.0076 -4.7323 -4.7063 -4.6124 -4.5705 -4.4630 -4.4534 -4.3753 -4.3474 -4.2222 -4.1619 -4.1158 -4.0934 -3.8650 -3.8068 -3.7357 -3.7190 -3.6093 -3.5819 -3.4347 -3.3817 -3.2947 -3.2759 -3.1872 -3.1846 -2.8389 -2.8267 -2.7843 -2.7819 -2.6386 -2.6188 -1.7533 -1.7513 -1.6775 -1.6745 -1.5425 -1.5332 -1.4881 -1.4789 -1.1269 -1.1221 -0.7910 -0.7303 -0.3598 -0.3514 0.0816 0.0937 0.5170 0.5290 k = 0.1619 0.3570-0.1404 ( 53240 PWs) bands (ev): -20.2674 -20.2655 -20.1150 -20.1132 -19.8833 -19.8822 -19.7961 -19.7946 -13.8282 -13.7727 -13.7689 -13.7070 -12.8331 -12.7831 -12.7674 -12.7532 -11.6621 -11.6110 -11.5906 -11.5744 -8.8193 -8.7744 -8.6921 -8.6838 -7.9812 -7.9322 -6.9931 -6.9155 -6.6433 -6.6308 -6.6161 -6.6032 -6.1378 -6.1187 -6.0372 -5.9994 -5.5498 -5.4097 -5.1358 -5.1135 -5.0064 -4.9235 -4.7799 -4.7091 -4.6494 -4.5435 -4.4505 -4.4479 -4.3536 -4.3532 -4.2162 -4.1874 -4.1341 -4.0540 -3.8650 -3.8024 -3.7461 -3.7087 -3.6506 -3.5494 -3.4263 -3.4030 -3.2929 -3.2707 -3.1970 -3.1734 -2.8410 -2.8291 -2.7832 -2.7785 -2.6415 -2.6202 -1.7541 -1.7488 -1.6793 -1.6719 -1.5347 -1.5338 -1.4908 -1.4811 -1.1316 -1.1187 -0.7810 -0.7404 -0.3603 -0.3547 0.0806 0.0991 0.5179 0.5279 k = 0.1564-1.0709 0.1473 ( 53194 PWs) bands (ev): -20.2180 -20.2167 -20.1499 -20.1487 -19.8416 -19.8404 -19.8277 -19.8266 -13.8532 -13.8526 -13.7413 -13.7409 -12.8348 -12.8345 -12.7723 -12.7721 -11.6069 -11.6062 -11.5711 -11.5705 -8.7579 -8.7576 -8.6632 -8.6631 -7.8823 -7.8815 -6.9008 -6.9002 -6.6255 -6.6249 -6.5649 -6.5642 -6.1889 -6.1882 -6.0681 -6.0675 -5.6421 -5.6420 -5.2552 -5.2547 -5.1697 -5.1695 -4.9500 -4.9491 -4.6533 -4.6528 -4.4969 -4.4958 -4.4252 -4.4243 -4.2698 -4.2691 -4.0652 -4.0646 -3.8110 -3.8099 -3.7907 -3.7896 -3.6272 -3.6268 -3.2726 -3.2718 -3.2251 -3.2240 -3.0531 -3.0519 -2.7577 -2.7574 -2.6686 -2.6683 -2.5468 -2.5456 -1.8009 -1.8006 -1.6566 -1.6563 -1.5158 -1.5153 -1.4417 -1.4415 -1.0429 -1.0421 -0.7086 -0.7084 -0.0884 -0.0873 0.1142 0.1149 0.5361 0.5371 k = 0.1670-1.0708-0.4274 ( 53170 PWs) bands (ev): -20.2180 -20.2167 -20.1499 -20.1487 -19.8416 -19.8403 -19.8277 -19.8266 -13.8534 -13.8528 -13.7412 -13.7407 -12.8328 -12.8325 -12.7744 -12.7742 -11.6046 -11.6039 -11.5733 -11.5727 -8.7561 -8.7557 -8.6651 -8.6650 -7.8843 -7.8835 -6.8950 -6.8943 -6.6258 -6.6252 -6.5644 -6.5638 -6.1793 -6.1784 -6.0838 -6.0829 -5.6342 -5.6341 -5.2609 -5.2602 -5.1920 -5.1916 -4.9419 -4.9409 -4.6415 -4.6409 -4.5086 -4.5069 -4.4054 -4.4047 -4.2286 -4.2276 -4.1144 -4.1136 -3.8195 -3.8186 -3.7933 -3.7925 -3.6114 -3.6106 -3.2694 -3.2688 -3.2381 -3.2371 -3.0506 -3.0491 -2.7588 -2.7585 -2.6417 -2.6416 -2.5684 -2.5670 -1.8018 -1.8015 -1.6566 -1.6562 -1.5162 -1.5157 -1.4403 -1.4402 -1.0426 -1.0417 -0.7097 -0.7094 -0.0865 -0.0855 0.1094 0.1103 0.5387 0.5396 k = 0.1617-1.0708-0.1400 ( 53228 PWs) bands (ev): -20.2180 -20.2167 -20.1499 -20.1487 -19.8416 -19.8403 -19.8277 -19.8266 -13.8532 -13.8525 -13.7415 -13.7410 -12.8333 -12.8330 -12.7739 -12.7737 -11.6052 -11.6044 -11.5728 -11.5722 -8.7572 -8.7569 -8.6641 -8.6639 -7.8824 -7.8816 -6.8998 -6.8991 -6.6255 -6.6250 -6.5647 -6.5641 -6.1812 -6.1804 -6.0783 -6.0776 -5.6478 -5.6477 -5.2451 -5.2448 -5.1682 -5.1679 -4.9507 -4.9496 -4.6664 -4.6662 -4.4904 -4.4889 -4.4227 -4.4226 -4.2399 -4.2390 -4.1071 -4.1066 -3.8045 -3.8031 -3.7789 -3.7781 -3.6325 -3.6317 -3.2616 -3.2608 -3.2416 -3.2409 -3.0523 -3.0511 -2.7575 -2.7572 -2.6488 -2.6485 -2.5633 -2.5618 -1.7995 -1.7993 -1.6565 -1.6561 -1.5167 -1.5162 -1.4418 -1.4416 -1.0427 -1.0418 -0.7084 -0.7081 -0.0905 -0.0896 0.1160 0.1162 0.5368 0.5376 k =-0.4802 0.3569 0.1335 ( 53219 PWs) bands (ev): -20.2670 -20.2659 -20.1149 -20.1133 -19.8834 -19.8820 -19.7960 -19.7947 -13.8223 -13.7982 -13.7382 -13.7183 -12.8253 -12.8099 -12.7639 -12.7362 -11.6378 -11.6171 -11.6002 -11.5860 -8.8352 -8.7767 -8.6842 -8.6678 -7.9636 -7.9493 -6.9755 -6.9370 -6.6382 -6.6367 -6.6135 -6.6071 -6.1396 -6.1074 -6.0278 -6.0198 -5.5240 -5.4478 -5.1088 -5.0765 -5.0252 -4.9810 -4.7610 -4.7238 -4.6218 -4.5804 -4.4415 -4.4181 -4.3611 -4.3505 -4.2297 -4.1913 -4.1377 -4.0586 -3.8101 -3.7885 -3.7339 -3.7241 -3.6384 -3.6073 -3.4310 -3.3940 -3.2973 -3.2807 -3.1842 -3.1787 -2.8388 -2.8344 -2.7812 -2.7782 -2.6338 -2.6126 -1.7522 -1.7503 -1.6779 -1.6749 -1.5354 -1.5330 -1.4854 -1.4841 -1.1265 -1.1221 -0.7989 -0.7387 -0.3620 -0.3532 0.0826 0.0956 0.5210 0.5317 k =-0.4697 0.3570-0.4412 ( 53244 PWs) bands (ev): -20.2670 -20.2659 -20.1151 -20.1131 -19.8838 -19.8817 -19.7960 -19.7947 -13.8314 -13.7701 -13.7643 -13.7111 -12.8321 -12.7996 -12.7799 -12.7227 -11.6554 -11.6333 -11.5784 -11.5745 -8.8653 -8.7566 -8.6712 -8.6690 -7.9703 -7.9424 -6.9966 -6.9196 -6.6387 -6.6361 -6.6165 -6.6039 -6.1552 -6.0917 -6.0310 -6.0152 -5.5530 -5.3929 -5.1498 -5.1003 -4.9849 -4.9812 -4.7678 -4.7458 -4.6144 -4.5407 -4.4295 -4.4281 -4.3763 -4.3638 -4.2370 -4.1724 -4.1710 -4.0186 -3.8056 -3.7912 -3.7313 -3.7299 -3.6639 -3.5938 -3.4444 -3.3743 -3.3060 -3.2790 -3.1819 -3.1795 -2.8332 -2.8316 -2.7835 -2.7822 -2.6435 -2.6020 -1.7540 -1.7501 -1.6794 -1.6735 -1.5415 -1.5366 -1.4822 -1.4796 -1.1270 -1.1186 -0.8307 -0.7099 -0.3640 -0.3483 0.0768 0.0991 0.5156 0.5370 k =-0.4804-1.0710 0.1339 ( 53184 PWs) bands (ev): -20.2180 -20.2167 -20.1499 -20.1487 -19.8415 -19.8403 -19.8277 -19.8266 -13.8547 -13.8541 -13.7398 -13.7393 -12.8262 -12.8258 -12.7814 -12.7812 -11.5942 -11.5936 -11.5834 -11.5829 -8.7375 -8.7371 -8.6848 -8.6845 -7.8855 -7.8848 -6.8953 -6.8946 -6.6232 -6.6227 -6.5645 -6.5639 -6.1906 -6.1895 -6.0664 -6.0656 -5.6391 -5.6391 -5.2626 -5.2621 -5.1602 -5.1599 -4.9770 -4.9761 -4.6023 -4.6020 -4.5326 -4.5311 -4.4267 -4.4260 -4.2253 -4.2244 -4.1175 -4.1166 -3.8210 -3.8196 -3.7917 -3.7904 -3.6175 -3.6170 -3.2479 -3.2469 -3.2181 -3.2168 -3.0696 -3.0684 -2.7582 -2.7578 -2.6527 -2.6522 -2.5698 -2.5683 -1.7993 -1.7990 -1.6558 -1.6554 -1.5178 -1.5174 -1.4426 -1.4423 -1.0422 -1.0413 -0.7008 -0.7006 -0.0877 -0.0865 0.1160 0.1164 0.5316 0.5325 k =-0.4699-1.0709-0.4408 ( 53192 PWs) bands (ev): -20.2180 -20.2167 -20.1499 -20.1487 -19.8415 -19.8403 -19.8277 -19.8266 -13.8550 -13.8544 -13.7394 -13.7390 -12.8276 -12.8272 -12.7800 -12.7798 -11.5972 -11.5968 -11.5803 -11.5800 -8.7369 -8.7364 -8.6851 -8.6850 -7.8875 -7.8868 -6.8900 -6.8894 -6.6236 -6.6231 -6.5642 -6.5635 -6.1955 -6.1946 -6.0618 -6.0610 -5.6418 -5.6417 -5.2576 -5.2574 -5.1893 -5.1891 -4.9440 -4.9433 -4.6291 -4.6289 -4.5210 -4.5191 -4.4131 -4.4131 -4.2562 -4.2554 -4.0749 -4.0741 -3.8499 -3.8494 -3.7915 -3.7905 -3.6061 -3.6059 -3.2629 -3.2624 -3.2039 -3.2023 -3.0640 -3.0627 -2.7589 -2.7587 -2.6692 -2.6692 -2.5560 -2.5548 -1.8006 -1.8004 -1.6566 -1.6562 -1.5201 -1.5197 -1.4389 -1.4387 -1.0427 -1.0419 -0.7006 -0.7003 -0.0880 -0.0871 0.1143 0.1145 0.5323 0.5332 k =-0.1565 0.3570-0.1471 ( 53262 PWs) bands (ev): -20.2675 -20.2655 -20.1149 -20.1133 -19.8835 -19.8819 -19.7961 -19.7946 -13.8199 -13.8013 -13.7416 -13.7140 -12.8392 -12.7854 -12.7677 -12.7433 -11.6838 -11.6039 -11.5776 -11.5734 -8.8436 -8.7725 -8.6839 -8.6676 -7.9763 -7.9400 -6.9740 -6.9350 -6.6428 -6.6324 -6.6122 -6.6059 -6.1467 -6.1178 -6.0249 -6.0018 -5.5197 -5.4602 -5.1105 -5.0724 -5.0306 -4.9775 -4.7470 -4.6858 -4.6539 -4.5776 -4.4476 -4.4223 -4.3749 -4.3468 -4.2329 -4.1949 -4.1139 -4.0467 -3.8669 -3.7750 -3.7509 -3.7054 -3.6844 -3.5461 -3.4320 -3.3940 -3.2962 -3.2683 -3.1960 -3.1747 -2.8413 -2.8280 -2.7822 -2.7760 -2.6466 -2.6183 -1.7533 -1.7494 -1.6778 -1.6735 -1.5375 -1.5336 -1.4896 -1.4795 -1.1320 -1.1158 -0.8129 -0.7122 -0.3585 -0.3558 0.0848 0.0932 0.5190 0.5289 k =-0.1671 0.3568 0.4276 ( 53271 PWs) bands (ev): -20.2670 -20.2659 -20.1149 -20.1133 -19.8834 -19.8820 -19.7960 -19.7947 -13.8226 -13.7987 -13.7377 -13.7179 -12.8184 -12.8048 -12.7731 -12.7407 -11.6596 -11.6141 -11.5927 -11.5717 -8.8185 -8.7738 -8.7055 -8.6718 -7.9638 -7.9497 -6.9742 -6.9362 -6.6394 -6.6374 -6.6113 -6.6050 -6.1449 -6.1123 -6.0259 -6.0102 -5.5254 -5.4522 -5.0899 -5.0787 -5.0179 -5.0083 -4.7326 -4.7064 -4.6124 -4.5701 -4.4633 -4.4518 -4.3758 -4.3479 -4.2225 -4.1610 -4.1163 -4.0933 -3.8649 -3.8070 -3.7361 -3.7184 -3.6093 -3.5821 -3.4346 -3.3819 -3.2947 -3.2757 -3.1877 -3.1840 -2.8386 -2.8271 -2.7836 -2.7825 -2.6388 -2.6189 -1.7538 -1.7508 -1.6776 -1.6745 -1.5420 -1.5338 -1.4874 -1.4795 -1.1271 -1.1218 -0.7910 -0.7303 -0.3598 -0.3513 0.0819 0.0934 0.5161 0.5299 k =-0.1618 0.3569 0.1402 ( 53240 PWs) bands (ev): -20.2674 -20.2655 -20.1150 -20.1132 -19.8833 -19.8822 -19.7961 -19.7946 -13.8282 -13.7727 -13.7689 -13.7070 -12.8331 -12.7830 -12.7675 -12.7532 -11.6622 -11.6111 -11.5903 -11.5745 -8.8195 -8.7741 -8.6924 -8.6836 -7.9812 -7.9321 -6.9929 -6.9158 -6.6432 -6.6309 -6.6161 -6.6032 -6.1381 -6.1185 -6.0368 -5.9996 -5.5497 -5.4096 -5.1376 -5.1117 -5.0062 -4.9238 -4.7800 -4.7098 -4.6493 -4.5438 -4.4492 -4.4474 -4.3556 -4.3524 -4.2159 -4.1870 -4.1343 -4.0539 -3.8650 -3.8024 -3.7458 -3.7091 -3.6505 -3.5495 -3.4259 -3.4034 -3.2934 -3.2702 -3.1965 -3.1737 -2.8413 -2.8289 -2.7835 -2.7782 -2.6413 -2.6205 -1.7543 -1.7486 -1.6793 -1.6719 -1.5345 -1.5339 -1.4908 -1.4811 -1.1317 -1.1186 -0.7811 -0.7404 -0.3603 -0.3546 0.0806 0.0991 0.5174 0.5285 k = 0.4803 0.3571-0.1337 ( 53219 PWs) bands (ev): -20.2670 -20.2659 -20.1149 -20.1133 -19.8834 -19.8820 -19.7960 -19.7947 -13.8223 -13.7983 -13.7382 -13.7183 -12.8255 -12.8096 -12.7640 -12.7361 -11.6379 -11.6172 -11.6000 -11.5860 -8.8354 -8.7763 -8.6843 -8.6678 -7.9635 -7.9495 -6.9757 -6.9368 -6.6383 -6.6367 -6.6134 -6.6071 -6.1394 -6.1076 -6.0283 -6.0194 -5.5239 -5.4480 -5.1069 -5.0782 -5.0268 -4.9795 -4.7603 -4.7243 -4.6222 -4.5803 -4.4422 -4.4182 -4.3601 -4.3507 -4.2292 -4.1920 -4.1373 -4.0588 -3.8104 -3.7884 -3.7334 -3.7248 -3.6381 -3.6075 -3.4312 -3.3939 -3.2971 -3.2810 -3.1834 -3.1793 -2.8391 -2.8340 -2.7817 -2.7778 -2.6337 -2.6126 -1.7525 -1.7500 -1.6779 -1.6749 -1.5357 -1.5327 -1.4859 -1.4835 -1.1264 -1.1223 -0.7988 -0.7388 -0.3619 -0.3532 0.0830 0.0952 0.5204 0.5323 ------ SPIN DOWN ---------- k = 0.1566 0.3570 0.1469 ( 53262 PWs) bands (ev): -20.1528 -20.1507 -20.0018 -20.0002 -19.7639 -19.7622 -19.6708 -19.6693 -13.7912 -13.7723 -13.7133 -13.6855 -12.8083 -12.7560 -12.7340 -12.7112 -11.6681 -11.5880 -11.5613 -11.5569 -8.8220 -8.7488 -8.6490 -8.6328 -7.8679 -7.8306 -6.8985 -6.8581 -6.5367 -6.5278 -6.2293 -6.2164 -6.1021 -6.0726 -5.9874 -5.9666 -5.5035 -5.4441 -5.0879 -5.0560 -5.0191 -4.9578 -4.7290 -4.6668 -4.6050 -4.5440 -4.3589 -4.3374 -4.3214 -4.2957 -4.2075 -4.1758 -4.0938 -4.0310 -3.7241 -3.7017 -3.6587 -3.6517 -3.6157 -3.5072 -3.3701 -3.3226 -3.2572 -3.2279 -3.0740 -3.0393 -2.7909 -2.7703 -2.5114 -2.5047 -1.3865 -1.3750 -1.3109 -1.3020 -1.2915 -1.2808 -1.2341 -1.2314 -1.0389 -1.0350 -0.8337 -0.8247 -0.6015 -0.5053 -0.2418 -0.2394 0.2043 0.2114 2.1721 2.1764 k = 0.1672 0.3571-0.4278 ( 53271 PWs) bands (ev): -20.1524 -20.1512 -20.0018 -20.0001 -19.7638 -19.7624 -19.6707 -19.6693 -13.7939 -13.7699 -13.7092 -13.6895 -12.7885 -12.7728 -12.7411 -12.7084 -11.6438 -11.5979 -11.5765 -11.5554 -8.7981 -8.7522 -8.6681 -8.6360 -7.8552 -7.8407 -6.8993 -6.8588 -6.5343 -6.5312 -6.2258 -6.2179 -6.0967 -6.0689 -5.9901 -5.9755 -5.5094 -5.4353 -5.0762 -5.0589 -4.9993 -4.9917 -4.7102 -4.6919 -4.5719 -4.5369 -4.3759 -4.3655 -4.3127 -4.2874 -4.2039 -4.1445 -4.1027 -4.0795 -3.7249 -3.6838 -3.6752 -3.6481 -3.5709 -3.5306 -3.3793 -3.3291 -3.2490 -3.2236 -3.0616 -3.0529 -2.7845 -2.7740 -2.5087 -2.5077 -1.3836 -1.3767 -1.3089 -1.3063 -1.2883 -1.2854 -1.2367 -1.2306 -1.0389 -1.0338 -0.8318 -0.8283 -0.5811 -0.5224 -0.2439 -0.2365 0.2013 0.2124 2.1685 2.1790 k = 0.1619 0.3570-0.1404 ( 53240 PWs) bands (ev): -20.1528 -20.1508 -20.0019 -20.0000 -19.7636 -19.7625 -19.6708 -19.6693 -13.7993 -13.7437 -13.7408 -13.6786 -12.8023 -12.7516 -12.7374 -12.7194 -11.6462 -11.5947 -11.5746 -11.5581 -8.7977 -8.7538 -8.6559 -8.6471 -7.8733 -7.8223 -6.9186 -6.8375 -6.5379 -6.5262 -6.2355 -6.2137 -6.0863 -6.0721 -6.0026 -5.9667 -5.5339 -5.3931 -5.1203 -5.0887 -4.9945 -4.9056 -4.7639 -4.6885 -4.6020 -4.5130 -4.3733 -4.3499 -4.3032 -4.2891 -4.1968 -4.1676 -4.1167 -4.0425 -3.7121 -3.7047 -3.6751 -3.6503 -3.5841 -3.5204 -3.3633 -3.3397 -3.2526 -3.2264 -3.0695 -3.0435 -2.7877 -2.7722 -2.5114 -2.5056 -1.3856 -1.3736 -1.3106 -1.3042 -1.2909 -1.2795 -1.2355 -1.2319 -1.0377 -1.0364 -0.8342 -0.8263 -0.5708 -0.5334 -0.2431 -0.2386 0.1990 0.2168 2.1699 2.1777 k = 0.1564-1.0709 0.1473 ( 53194 PWs) bands (ev): -20.1021 -20.1007 -20.0375 -20.0362 -19.7212 -19.7200 -19.7028 -19.7016 -13.8251 -13.8245 -13.7134 -13.7129 -12.8065 -12.8062 -12.7382 -12.7380 -11.5911 -11.5904 -11.5547 -11.5541 -8.7379 -8.7375 -8.6269 -8.6268 -7.7707 -7.7699 -6.8222 -6.8216 -6.4822 -6.4815 -6.2090 -6.2085 -6.1457 -6.1446 -6.0335 -6.0329 -5.6278 -5.6277 -5.2385 -5.2380 -5.1473 -5.1471 -4.9264 -4.9256 -4.6126 -4.6122 -4.3966 -4.3959 -4.3759 -4.3746 -4.2568 -4.2561 -4.0529 -4.0523 -3.7569 -3.7554 -3.6715 -3.6710 -3.5655 -3.5650 -3.2396 -3.2387 -3.1612 -3.1604 -2.9411 -2.9399 -2.5303 -2.5286 -2.4765 -2.4762 -1.3680 -1.3664 -1.3524 -1.3507 -1.2558 -1.2556 -1.2221 -1.2215 -1.0124 -1.0118 -0.6548 -0.6539 -0.5018 -0.5015 -0.0572 -0.0561 0.2668 0.2672 2.1781 2.1794 k = 0.1670-1.0708-0.4274 ( 53170 PWs) bands (ev): -20.1021 -20.1007 -20.0375 -20.0362 -19.7212 -19.7200 -19.7028 -19.7016 -13.8253 -13.8247 -13.7133 -13.7128 -12.8045 -12.8042 -12.7403 -12.7401 -11.5887 -11.5880 -11.5570 -11.5563 -8.7361 -8.7357 -8.6286 -8.6285 -7.7728 -7.7720 -6.8161 -6.8155 -6.4816 -6.4809 -6.2093 -6.2087 -6.1347 -6.1335 -6.0512 -6.0503 -5.6217 -5.6216 -5.2445 -5.2438 -5.1641 -5.1639 -4.9185 -4.9176 -4.6099 -4.6093 -4.4065 -4.4044 -4.3512 -4.3510 -4.2153 -4.2143 -4.1043 -4.1035 -3.7615 -3.7601 -3.6527 -3.6526 -3.5761 -3.5754 -3.2321 -3.2313 -3.1776 -3.1766 -2.9324 -2.9312 -2.5304 -2.5288 -2.4767 -2.4763 -1.3861 -1.3843 -1.3340 -1.3325 -1.2566 -1.2565 -1.2218 -1.2213 -1.0120 -1.0114 -0.6543 -0.6533 -0.5030 -0.5026 -0.0557 -0.0546 0.2644 0.2649 2.1789 2.1803 k = 0.1617-1.0708-0.1400 ( 53228 PWs) bands (ev): -20.1021 -20.1007 -20.0375 -20.0362 -19.7212 -19.7200 -19.7028 -19.7016 -13.8251 -13.8244 -13.7135 -13.7131 -12.8050 -12.8047 -12.7398 -12.7395 -11.5893 -11.5885 -11.5564 -11.5558 -8.7373 -8.7369 -8.6276 -8.6274 -7.7709 -7.7700 -6.8210 -6.8204 -6.4820 -6.4814 -6.2087 -6.2082 -6.1363 -6.1354 -6.0456 -6.0449 -5.6340 -5.6338 -5.2281 -5.2277 -5.1477 -5.1473 -4.9251 -4.9242 -4.6210 -4.6207 -4.4075 -4.4056 -4.3608 -4.3596 -4.2268 -4.2260 -4.0955 -4.0950 -3.7557 -3.7542 -3.6354 -3.6349 -3.5905 -3.5898 -3.2354 -3.2347 -3.1686 -3.1677 -2.9384 -2.9372 -2.5297 -2.5281 -2.4764 -2.4761 -1.3781 -1.3763 -1.3403 -1.3387 -1.2584 -1.2583 -1.2219 -1.2214 -1.0123 -1.0118 -0.6548 -0.6539 -0.5011 -0.5008 -0.0583 -0.0573 0.2675 0.2676 2.1787 2.1801 k =-0.4802 0.3569 0.1335 ( 53219 PWs) bands (ev): -20.1523 -20.1512 -20.0018 -20.0001 -19.7638 -19.7624 -19.6707 -19.6693 -13.7936 -13.7695 -13.7097 -13.6899 -12.7953 -12.7784 -12.7316 -12.7037 -11.6216 -11.6013 -11.5838 -11.5699 -8.8134 -8.7559 -8.6469 -8.6323 -7.8553 -7.8403 -6.9001 -6.8598 -6.5340 -6.5310 -6.2284 -6.2201 -6.0931 -6.0626 -5.9925 -5.9852 -5.5076 -5.4305 -5.0943 -5.0583 -5.0030 -4.9628 -4.7316 -4.7081 -4.5818 -4.5422 -4.3576 -4.3326 -4.3047 -4.2927 -4.2105 -4.1721 -4.1225 -4.0449 -3.6949 -3.6781 -3.6442 -3.6301 -3.5911 -3.5708 -3.3736 -3.3380 -3.2570 -3.2403 -3.0573 -3.0501 -2.7821 -2.7774 -2.5067 -2.5061 -1.3766 -1.3750 -1.3105 -1.3082 -1.2842 -1.2818 -1.2364 -1.2310 -1.0385 -1.0334 -0.8315 -0.8277 -0.5885 -0.5310 -0.2444 -0.2372 0.2028 0.2142 2.1687 2.1796 k =-0.4697 0.3570-0.4412 ( 53244 PWs) bands (ev): -20.1524 -20.1512 -20.0020 -19.9999 -19.7642 -19.7620 -19.6707 -19.6693 -13.8027 -13.7410 -13.7360 -13.6828 -12.8028 -12.7662 -12.7487 -12.6902 -11.6393 -11.6178 -11.5619 -11.5583 -8.8435 -8.7349 -8.6349 -8.6336 -7.8622 -7.8329 -6.9221 -6.8415 -6.5357 -6.5301 -6.2302 -6.2180 -6.1054 -6.0469 -5.9958 -5.9823 -5.5372 -5.3754 -5.1351 -5.0785 -4.9708 -4.9594 -4.7419 -4.7219 -4.5778 -4.5120 -4.3411 -4.3257 -4.3216 -4.3162 -4.2150 -4.1574 -4.1560 -4.0020 -3.6916 -3.6904 -3.6522 -3.6492 -3.5864 -3.5552 -3.3870 -3.3201 -3.2625 -3.2360 -3.0609 -3.0470 -2.7844 -2.7745 -2.5067 -2.5055 -1.3779 -1.3773 -1.3098 -1.3065 -1.2877 -1.2837 -1.2384 -1.2267 -1.0403 -1.0302 -0.8318 -0.8266 -0.6171 -0.5027 -0.2473 -0.2336 0.1971 0.2185 2.1635 2.1853 k =-0.4804-1.0710 0.1339 ( 53184 PWs) bands (ev): -20.1021 -20.1007 -20.0375 -20.0362 -19.7212 -19.7200 -19.7028 -19.7016 -13.8266 -13.8260 -13.7119 -13.7114 -12.7978 -12.7975 -12.7474 -12.7472 -11.5782 -11.5776 -11.5671 -11.5666 -8.7177 -8.7172 -8.6483 -8.6480 -7.7739 -7.7731 -6.8170 -6.8163 -6.4817 -6.4811 -6.2039 -6.2034 -6.1454 -6.1441 -6.0337 -6.0329 -5.6263 -5.6263 -5.2467 -5.2463 -5.1403 -5.1400 -4.9531 -4.9522 -4.5703 -4.5701 -4.4355 -4.4337 -4.3655 -4.3643 -4.2076 -4.2066 -4.1058 -4.1050 -3.7618 -3.7602 -3.6660 -3.6653 -3.5817 -3.5813 -3.2120 -3.2110 -3.1472 -3.1462 -2.9567 -2.9555 -2.5304 -2.5287 -2.4758 -2.4754 -1.3748 -1.3731 -1.3506 -1.3491 -1.2589 -1.2587 -1.2220 -1.2214 -1.0130 -1.0124 -0.6541 -0.6532 -0.4950 -0.4948 -0.0564 -0.0552 0.2673 0.2676 2.1779 2.1792 k =-0.4699-1.0709-0.4408 ( 53192 PWs) bands (ev): -20.1021 -20.1007 -20.0375 -20.0362 -19.7212 -19.7200 -19.7028 -19.7016 -13.8269 -13.8263 -13.7115 -13.7111 -12.7991 -12.7987 -12.7461 -12.7459 -11.5813 -11.5809 -11.5639 -11.5637 -8.7168 -8.7164 -8.6488 -8.6487 -7.7760 -7.7752 -6.8112 -6.8106 -6.4815 -6.4809 -6.2050 -6.2049 -6.1515 -6.1500 -6.0278 -6.0269 -5.6289 -5.6289 -5.2425 -5.2423 -5.1694 -5.1691 -4.9173 -4.9167 -4.5956 -4.5954 -4.4201 -4.4179 -4.3597 -4.3592 -4.2416 -4.2407 -4.0631 -4.0624 -3.7604 -3.7592 -3.7002 -3.7000 -3.5621 -3.5621 -3.2208 -3.2198 -3.1411 -3.1402 -2.9539 -2.9527 -2.5339 -2.5322 -2.4734 -2.4731 -1.3671 -1.3667 -1.3590 -1.3589 -1.2556 -1.2555 -1.2234 -1.2228 -1.0131 -1.0125 -0.6544 -0.6534 -0.4942 -0.4939 -0.0561 -0.0551 0.2657 0.2657 2.1775 2.1788 k =-0.1565 0.3570-0.1471 ( 53262 PWs) bands (ev): -20.1528 -20.1507 -20.0017 -20.0002 -19.7639 -19.7622 -19.6708 -19.6693 -13.7910 -13.7726 -13.7132 -13.6855 -12.8083 -12.7556 -12.7344 -12.7112 -11.6682 -11.5879 -11.5614 -11.5568 -8.8220 -8.7487 -8.6491 -8.6328 -7.8680 -7.8305 -6.8986 -6.8580 -6.5367 -6.5278 -6.2294 -6.2161 -6.1023 -6.0724 -5.9873 -5.9669 -5.5036 -5.4438 -5.0902 -5.0544 -5.0187 -4.9578 -4.7289 -4.6670 -4.6050 -4.5442 -4.3593 -4.3369 -4.3216 -4.2950 -4.2077 -4.1750 -4.0946 -4.0306 -3.7241 -3.7019 -3.6583 -3.6521 -3.6158 -3.5073 -3.3699 -3.3229 -3.2574 -3.2277 -3.0740 -3.0392 -2.7908 -2.7704 -2.5114 -2.5046 -1.3862 -1.3751 -1.3109 -1.3022 -1.2911 -1.2812 -1.2345 -1.2310 -1.0391 -1.0348 -0.8338 -0.8246 -0.6015 -0.5054 -0.2420 -0.2392 0.2041 0.2116 2.1708 2.1778 k =-0.1671 0.3568 0.4276 ( 53271 PWs) bands (ev): -20.1524 -20.1512 -20.0018 -20.0001 -19.7638 -19.7624 -19.6707 -19.6693 -13.7938 -13.7699 -13.7092 -13.6895 -12.7886 -12.7726 -12.7412 -12.7084 -11.6438 -11.5978 -11.5767 -11.5554 -8.7979 -8.7524 -8.6682 -8.6360 -7.8553 -7.8406 -6.8989 -6.8591 -6.5341 -6.5313 -6.2252 -6.2185 -6.0969 -6.0686 -5.9898 -5.9759 -5.5093 -5.4355 -5.0763 -5.0583 -4.9984 -4.9934 -4.7103 -4.6921 -4.5719 -4.5367 -4.3761 -4.3644 -4.3129 -4.2880 -4.2042 -4.1437 -4.1033 -4.0794 -3.7249 -3.6839 -3.6748 -3.6482 -3.5709 -3.5307 -3.3792 -3.3294 -3.2494 -3.2231 -3.0616 -3.0528 -2.7841 -2.7745 -2.5089 -2.5075 -1.3831 -1.3771 -1.3094 -1.3059 -1.2879 -1.2860 -1.2365 -1.2307 -1.0389 -1.0337 -0.8328 -0.8273 -0.5812 -0.5224 -0.2439 -0.2363 0.2016 0.2121 2.1680 2.1796 k =-0.1618 0.3569 0.1402 ( 53240 PWs) bands (ev): -20.1528 -20.1508 -20.0019 -20.0001 -19.7636 -19.7625 -19.6708 -19.6693 -13.7993 -13.7437 -13.7408 -13.6786 -12.8023 -12.7515 -12.7375 -12.7194 -11.6463 -11.5948 -11.5743 -11.5582 -8.7979 -8.7535 -8.6562 -8.6470 -7.8734 -7.8222 -6.9184 -6.8378 -6.5379 -6.5262 -6.2352 -6.2140 -6.0865 -6.0720 -6.0022 -5.9670 -5.5339 -5.3931 -5.1217 -5.0872 -4.9942 -4.9059 -4.7639 -4.6892 -4.6020 -4.5132 -4.3729 -4.3488 -4.3026 -4.2909 -4.1963 -4.1674 -4.1170 -4.0423 -3.7119 -3.7042 -3.6758 -3.6500 -3.5842 -3.5205 -3.3630 -3.3401 -3.2530 -3.2260 -3.0695 -3.0435 -2.7876 -2.7723 -2.5115 -2.5055 -1.3850 -1.3740 -1.3106 -1.3046 -1.2907 -1.2795 -1.2358 -1.2315 -1.0380 -1.0361 -0.8347 -0.8258 -0.5708 -0.5335 -0.2430 -0.2386 0.1990 0.2169 2.1696 2.1780 k = 0.4803 0.3571-0.1337 ( 53219 PWs) bands (ev): -20.1523 -20.1512 -20.0018 -20.0001 -19.7638 -19.7624 -19.6707 -19.6693 -13.7936 -13.7695 -13.7097 -13.6898 -12.7956 -12.7780 -12.7318 -12.7037 -11.6216 -11.6014 -11.5836 -11.5699 -8.8137 -8.7555 -8.6470 -8.6323 -7.8551 -7.8404 -6.9003 -6.8596 -6.5339 -6.5310 -6.2287 -6.2197 -6.0931 -6.0626 -5.9931 -5.9847 -5.5075 -5.4307 -5.0926 -5.0596 -5.0047 -4.9614 -4.7311 -4.7085 -4.5822 -4.5420 -4.3578 -4.3329 -4.3043 -4.2926 -4.2099 -4.1727 -4.1223 -4.0450 -3.6953 -3.6786 -3.6441 -3.6292 -3.5914 -3.5708 -3.3734 -3.3382 -3.2568 -3.2407 -3.0574 -3.0500 -2.7823 -2.7772 -2.5070 -2.5058 -1.3763 -1.3753 -1.3101 -1.3087 -1.2842 -1.2818 -1.2366 -1.2307 -1.0385 -1.0333 -0.8308 -0.8284 -0.5883 -0.5312 -0.2446 -0.2369 0.2032 0.2138 2.1683 2.1800 highest occupied, lowest unoccupied level (ev): 0.5396 2.1635 ! total energy = -693.89542695 Ry Harris-Foulkes estimate = -693.89542696 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -779.08491798 Ry hartree contribution = 459.99135461 Ry xc contribution = -174.38154494 Ry ewald contribution = -200.42031865 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 9 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00087139 -0.00019797 -0.00068761 atom 3 type 3 force = -0.00094709 -0.00017021 0.00018756 atom 4 type 2 force = 0.00019352 -0.00024690 0.00012936 atom 5 type 4 force = 0.00023558 -0.00023769 0.00021621 atom 6 type 2 force = 0.00004952 -0.00013315 -0.00032765 atom 7 type 4 force = 0.00059089 0.00013263 0.00035567 atom 8 type 4 force = 0.00001616 -0.00051738 -0.00046403 atom 9 type 4 force = -0.00109777 0.00030990 0.00036436 atom 10 type 2 force = -0.00016751 -0.00000907 0.00003942 atom 11 type 2 force = -0.00033567 -0.00016842 -0.00017920 atom 12 type 4 force = -0.00029513 -0.00058342 -0.00005496 atom 13 type 4 force = 0.00006589 -0.00003884 0.00080165 atom 14 type 4 force = 0.00026788 0.00030241 -0.00044975 atom 15 type 2 force = 0.00026165 -0.00021062 0.00004317 atom 16 type 3 force = -0.00087139 0.00019797 0.00068761 atom 17 type 3 force = 0.00094709 0.00017021 -0.00018756 atom 18 type 2 force = -0.00019352 0.00024690 -0.00012936 atom 19 type 4 force = -0.00023558 0.00023769 -0.00021621 atom 20 type 2 force = -0.00004952 0.00013315 0.00032765 atom 21 type 4 force = -0.00059089 -0.00013263 -0.00035567 atom 22 type 4 force = -0.00001616 0.00051738 0.00046403 atom 23 type 4 force = 0.00109777 -0.00030990 -0.00036436 atom 24 type 2 force = 0.00016751 0.00000907 -0.00003942 atom 25 type 2 force = 0.00033567 0.00016842 0.00017920 atom 26 type 4 force = 0.00029513 0.00058342 0.00005496 atom 27 type 4 force = -0.00006589 0.00003884 -0.00080165 atom 28 type 4 force = -0.00026788 -0.00030241 0.00044975 atom 29 type 2 force = -0.00026165 0.00021062 -0.00004317 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = -0.00105370 -0.00012575 0.00049382 atom 32 type 3 force = 0.00103547 -0.00046116 -0.00012719 atom 33 type 2 force = -0.00001078 -0.00037349 -0.00018768 atom 34 type 4 force = -0.00019665 -0.00018226 -0.00024117 atom 35 type 2 force = -0.00002471 -0.00009133 0.00024866 atom 36 type 4 force = -0.00060854 0.00018548 -0.00027837 atom 37 type 4 force = 0.00000490 -0.00055574 0.00038834 atom 38 type 4 force = 0.00108058 0.00031324 -0.00028141 atom 39 type 2 force = 0.00001370 0.00008403 0.00009452 atom 40 type 2 force = 0.00034836 -0.00018514 0.00017121 atom 41 type 4 force = 0.00030906 -0.00061550 0.00006953 atom 42 type 4 force = -0.00004657 -0.00004346 -0.00079063 atom 43 type 4 force = -0.00033232 0.00023527 0.00047124 atom 44 type 2 force = -0.00025662 -0.00022003 0.00016292 atom 45 type 3 force = 0.00105370 0.00012575 -0.00049382 atom 46 type 3 force = -0.00103547 0.00046116 0.00012719 atom 47 type 2 force = 0.00001078 0.00037349 0.00018768 atom 48 type 4 force = 0.00019665 0.00018226 0.00024117 atom 49 type 2 force = 0.00002471 0.00009133 -0.00024866 atom 50 type 4 force = 0.00060854 -0.00018548 0.00027837 atom 51 type 4 force = -0.00000490 0.00055574 -0.00038834 atom 52 type 4 force = -0.00108058 -0.00031324 0.00028141 atom 53 type 2 force = -0.00001370 -0.00008403 -0.00009452 atom 54 type 2 force = -0.00034836 0.00018514 -0.00017121 atom 55 type 4 force = -0.00030906 0.00061550 -0.00006953 atom 56 type 4 force = 0.00004657 0.00004346 0.00079063 atom 57 type 4 force = 0.00033232 -0.00023527 -0.00047124 atom 58 type 2 force = 0.00025662 0.00022003 -0.00016292 Total force = 0.005287 Total SCF correction = 0.000159 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.08 -0.00000136 0.00000032 -0.00000098 -0.20 0.05 -0.14 0.00000032 0.00000373 -0.00000006 0.05 0.55 -0.01 -0.00000098 -0.00000006 -0.00000074 -0.14 -0.01 -0.11 number of scf cycles = 31 number of bfgs steps = 30 enthalpy old = -693.8953535650 Ry enthalpy new = -693.8954269547 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0124418146 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 4201.45368 a.u.^3 ( 622.59119 Ang^3 ) density = 1.39631 g/cm^3 CELL_PARAMETERS (angstrom) 10.797718095 -0.001538284 0.192992326 -0.000677382 4.820161054 0.001262309 -0.258284961 0.003088968 11.957539970 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.813150781 0.975682733 12.080893478 O 0.483204062 0.949788119 10.388960074 C 9.386975920 2.382670839 10.214988152 H 9.011003969 3.188259573 9.586628451 C 0.699433923 2.555990489 8.658878587 H 1.390211494 1.836760434 8.205228738 H 1.298615215 3.362210290 9.109182344 H 0.064515623 3.006779210 7.887853374 C 8.543710936 1.928647551 11.247133190 C 7.217059676 2.618446717 11.462187436 H 7.613405542 3.392725304 0.271914771 H 6.474223376 1.902106820 11.832202045 H 6.856000375 3.104973356 10.549039075 C -0.114099874 1.903212834 9.749684583 O 1.725604971 3.846029005 0.070901127 O 10.055551691 3.871923619 1.762834541 C 1.151779832 2.439040899 1.936806463 H 1.527751784 1.633452165 2.565166154 C 9.839321830 2.265721249 3.492916017 H 9.148544259 2.984951304 3.946565878 H 9.240140537 1.459501448 3.042612261 H 10.474240140 1.814932528 4.263941242 C 1.995044817 2.893064187 0.904661415 C 3.321696076 2.203265021 0.689607169 H 2.925350211 1.428986435 11.879879845 H 4.064532376 2.919604918 0.319592570 H 3.682755377 1.716738382 1.602755530 C 10.652855626 2.918498904 2.402110032 Cu 5.269377882 2.410855869 6.075897302 O 6.998203917 3.378489237 6.152727691 O 4.525458611 3.360466698 7.642537725 C 6.421386840 -0.027311866 8.010409020 H 6.796552288 0.779460089 8.637613914 C 4.310070030 0.145476069 9.371849610 H 3.619133395 4.245484106 9.826172542 H 3.710249037 0.951816900 8.922635707 H 4.945077892 0.595667468 10.143153162 C 7.265923198 4.335371289 6.982442994 C 8.592407347 0.205693987 6.763407440 H 8.451841728 0.982525024 5.996007878 H 9.334447504 4.309900968 6.393648969 H 8.955069207 0.693594367 7.675171866 C 5.123232235 4.313072884 8.282432043 O 3.540551846 1.443222501 5.999066914 O 6.013297141 1.461245040 4.509256890 C 4.117368912 4.849023604 4.141385585 H 3.742203464 4.042251649 3.514180690 C 6.228685733 4.676235670 2.779945005 H 6.919622358 0.576227632 2.325622063 H 6.828506716 3.869894838 3.229158898 H 5.593677861 4.226044270 2.008641454 C 3.272832555 0.486340449 5.169351621 C 1.946348406 4.616017751 5.388387165 H 2.086914025 3.839186714 6.155786726 H 1.204308249 0.511810770 5.758145647 H 1.583686546 4.128117371 4.476622749 C 5.415523528 0.508638854 3.869362573 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.20582, renormalised to 178.00000 total cpu time spent up to now is 11167.2 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.8 total cpu time spent up to now is 11214.6 secs total energy = -693.89195126 Ry Harris-Foulkes estimate = -693.09270702 Ry estimated scf accuracy < 0.00331977 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.87E-06, avg # of iterations = 4.6 total cpu time spent up to now is 11257.3 secs total energy = -693.89389864 Ry Harris-Foulkes estimate = -693.89992125 Ry estimated scf accuracy < 0.01902114 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.87E-06, avg # of iterations = 4.0 total cpu time spent up to now is 11287.4 secs total energy = -693.89559993 Ry Harris-Foulkes estimate = -693.89582261 Ry estimated scf accuracy < 0.00122865 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.90E-07, avg # of iterations = 1.4 total cpu time spent up to now is 11305.1 secs total energy = -693.89534139 Ry Harris-Foulkes estimate = -693.89563852 Ry estimated scf accuracy < 0.00071138 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.00E-07, avg # of iterations = 3.0 total cpu time spent up to now is 11330.2 secs total energy = -693.89548430 Ry Harris-Foulkes estimate = -693.89548486 Ry estimated scf accuracy < 0.00000280 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.58E-09, avg # of iterations = 5.0 total cpu time spent up to now is 11375.7 secs total energy = -693.89548882 Ry Harris-Foulkes estimate = -693.89549096 Ry estimated scf accuracy < 0.00000927 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.58E-09, avg # of iterations = 3.0 total cpu time spent up to now is 11399.3 secs total energy = -693.89548846 Ry Harris-Foulkes estimate = -693.89548922 Ry estimated scf accuracy < 0.00000262 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 3.0 total cpu time spent up to now is 11420.5 secs total energy = -693.89548852 Ry Harris-Foulkes estimate = -693.89548870 Ry estimated scf accuracy < 0.00000040 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.26E-10, avg # of iterations = 4.0 total cpu time spent up to now is 11451.2 secs total energy = -693.89548864 Ry Harris-Foulkes estimate = -693.89548865 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 10 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.88E-11, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 8.5841 magn: 0.6247 constr: 0.0000 atom: 2 charge: 3.4918 magn: 0.0643 constr: 0.0000 atom: 3 charge: 3.4926 magn: 0.0639 constr: 0.0000 atom: 4 charge: 0.6324 magn: 0.0013 constr: 0.0000 atom: 5 charge: 0.3741 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6435 magn: 0.0018 constr: 0.0000 atom: 7 charge: 0.4296 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.3910 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4068 magn: 0.0004 constr: 0.0000 atom: 10 charge: 0.6186 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6407 magn: 0.0017 constr: 0.0000 atom: 12 charge: 0.3974 magn: -0.0001 constr: 0.0000 atom: 13 charge: 0.4265 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.3950 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6150 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.4918 magn: 0.0643 constr: 0.0000 atom: 17 charge: 3.4926 magn: 0.0639 constr: 0.0000 atom: 18 charge: 0.6324 magn: 0.0013 constr: 0.0000 atom: 19 charge: 0.3741 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6435 magn: 0.0018 constr: 0.0000 atom: 21 charge: 0.4296 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.3910 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4068 magn: 0.0004 constr: 0.0000 atom: 24 charge: 0.6186 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6407 magn: 0.0017 constr: 0.0000 atom: 26 charge: 0.3974 magn: -0.0001 constr: 0.0000 atom: 27 charge: 0.4265 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.3950 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6150 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5837 magn: 0.6247 constr: 0.0000 atom: 31 charge: 3.4940 magn: 0.0642 constr: 0.0000 atom: 32 charge: 3.4920 magn: 0.0640 constr: 0.0000 atom: 33 charge: 0.6320 magn: 0.0013 constr: 0.0000 atom: 34 charge: 0.3747 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6448 magn: 0.0018 constr: 0.0000 atom: 36 charge: 0.4295 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.3914 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4051 magn: 0.0004 constr: 0.0000 atom: 39 charge: 0.6171 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6403 magn: 0.0017 constr: 0.0000 atom: 41 charge: 0.3967 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4260 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.3944 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6168 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.4940 magn: 0.0642 constr: 0.0000 atom: 46 charge: 3.4920 magn: 0.0640 constr: 0.0000 atom: 47 charge: 0.6320 magn: 0.0013 constr: 0.0000 atom: 48 charge: 0.3747 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6448 magn: 0.0018 constr: 0.0000 atom: 50 charge: 0.4295 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.3914 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4051 magn: 0.0004 constr: 0.0000 atom: 53 charge: 0.6171 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6403 magn: 0.0017 constr: 0.0000 atom: 55 charge: 0.3967 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4260 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.3944 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6168 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 11476.6 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1566 0.3566 0.1470 ( 53262 PWs) bands (ev): -20.2749 -20.2725 -20.1223 -20.1202 -19.8900 -19.8880 -19.8027 -19.8007 -13.8254 -13.8061 -13.7469 -13.7191 -12.8448 -12.7917 -12.7734 -12.7494 -11.6918 -11.6123 -11.5859 -11.5822 -8.8515 -8.7807 -8.6924 -8.6763 -7.9848 -7.9490 -6.9823 -6.9436 -6.6518 -6.6412 -6.6197 -6.6133 -6.1547 -6.1264 -6.0337 -6.0100 -5.5224 -5.4633 -5.1091 -5.0746 -5.0330 -4.9795 -4.7497 -4.6898 -4.6610 -4.5826 -4.4562 -4.4318 -4.3850 -4.3570 -4.2456 -4.2102 -4.1279 -4.0619 -3.8784 -3.7869 -3.7591 -3.7132 -3.6970 -3.5585 -3.4363 -3.3990 -3.3014 -3.2737 -3.2018 -3.1798 -2.8458 -2.8324 -2.7900 -2.7845 -2.6530 -2.6252 -1.7592 -1.7560 -1.6837 -1.6792 -1.5441 -1.5390 -1.4970 -1.4861 -1.1368 -1.1206 -0.8183 -0.7183 -0.3656 -0.3628 0.0789 0.0866 0.5154 0.5228 k = 0.1669 0.3568-0.4278 ( 53271 PWs) bands (ev): -20.2746 -20.2729 -20.1224 -20.1201 -19.8899 -19.8881 -19.8027 -19.8007 -13.8278 -13.8039 -13.7428 -13.7230 -12.8240 -12.8108 -12.7790 -12.7467 -11.6678 -11.6226 -11.6010 -11.5802 -8.8267 -8.7819 -8.7137 -8.6806 -7.9724 -7.9587 -6.9828 -6.9444 -6.6491 -6.6452 -6.6190 -6.6124 -6.1528 -6.1211 -6.0347 -6.0183 -5.5281 -5.4549 -5.0913 -5.0800 -5.0192 -5.0099 -4.7354 -4.7087 -4.6211 -4.5754 -4.4724 -4.4622 -4.3854 -4.3570 -4.2352 -4.1758 -4.1311 -4.1081 -3.8768 -3.8189 -3.7429 -3.7264 -3.6226 -3.5949 -3.4390 -3.3872 -3.3000 -3.2807 -3.1923 -3.1902 -2.8433 -2.8304 -2.7929 -2.7905 -2.6451 -2.6258 -1.7595 -1.7576 -1.6834 -1.6804 -1.5487 -1.5390 -1.4952 -1.4857 -1.1316 -1.1269 -0.7966 -0.7362 -0.3668 -0.3583 0.0753 0.0875 0.5121 0.5241 k = 0.1618 0.3567-0.1404 ( 53240 PWs) bands (ev): -20.2749 -20.2726 -20.1224 -20.1201 -19.8898 -19.8882 -19.8027 -19.8007 -13.8335 -13.7779 -13.7740 -13.7122 -12.8388 -12.7890 -12.7735 -12.7592 -11.6703 -11.6194 -11.5990 -11.5830 -8.8274 -8.7826 -8.7005 -8.6924 -7.9899 -7.9411 -7.0012 -6.9242 -6.6523 -6.6396 -6.6234 -6.6106 -6.1461 -6.1270 -6.0457 -6.0078 -5.5523 -5.4128 -5.1367 -5.1141 -5.0087 -4.9256 -4.7798 -4.7143 -4.6587 -4.5481 -4.4599 -4.4564 -4.3635 -4.3628 -4.2302 -4.2014 -4.1480 -4.0691 -3.8769 -3.8144 -3.7536 -3.7162 -3.6635 -3.5626 -3.4304 -3.4080 -3.2978 -3.2763 -3.2025 -3.1785 -2.8454 -2.8332 -2.7917 -2.7870 -2.6480 -2.6269 -1.7602 -1.7551 -1.6851 -1.6777 -1.5408 -1.5397 -1.4978 -1.4880 -1.1364 -1.1235 -0.7866 -0.7464 -0.3672 -0.3618 0.0743 0.0928 0.5130 0.5231 k = 0.1564-1.0699 0.1474 ( 53194 PWs) bands (ev): -20.2256 -20.2236 -20.1575 -20.1557 -19.8481 -19.8463 -19.8345 -19.8328 -13.8582 -13.8576 -13.7461 -13.7456 -12.8403 -12.8400 -12.7780 -12.7779 -11.6154 -11.6148 -11.5797 -11.5792 -8.7663 -8.7660 -8.6722 -8.6721 -7.8912 -7.8910 -6.9103 -6.9093 -6.6352 -6.6343 -6.5722 -6.5718 -6.1968 -6.1959 -6.0761 -6.0754 -5.6442 -5.6439 -5.2556 -5.2551 -5.1717 -5.1710 -4.9544 -4.9533 -4.6565 -4.6561 -4.5043 -4.5032 -4.4326 -4.4314 -4.2840 -4.2832 -4.0800 -4.0795 -3.8207 -3.8197 -3.8008 -3.7994 -3.6406 -3.6400 -3.2777 -3.2770 -3.2302 -3.2290 -3.0585 -3.0578 -2.7675 -2.7668 -2.6748 -2.6744 -2.5535 -2.5518 -1.8081 -1.8079 -1.6624 -1.6618 -1.5225 -1.5219 -1.4492 -1.4491 -1.0479 -1.0468 -0.7147 -0.7146 -0.0954 -0.0945 0.1071 0.1078 0.5309 0.5318 k = 0.1667-1.0697-0.4274 ( 53170 PWs) bands (ev): -20.2256 -20.2236 -20.1575 -20.1557 -19.8481 -19.8463 -19.8345 -19.8328 -13.8583 -13.8577 -13.7460 -13.7455 -12.8383 -12.8380 -12.7801 -12.7800 -11.6132 -11.6125 -11.5819 -11.5814 -8.7645 -8.7641 -8.6741 -8.6739 -7.8931 -7.8929 -6.9045 -6.9036 -6.6356 -6.6346 -6.5717 -6.5714 -6.1874 -6.1862 -6.0915 -6.0906 -5.6363 -5.6360 -5.2612 -5.2606 -5.1938 -5.1935 -4.9465 -4.9453 -4.6439 -4.6433 -4.5165 -4.5146 -4.4129 -4.4120 -4.2425 -4.2415 -4.1295 -4.1289 -3.8295 -3.8285 -3.8027 -3.8016 -3.6252 -3.6244 -3.2747 -3.2739 -3.2430 -3.2420 -3.0561 -3.0547 -2.7685 -2.7679 -2.6482 -2.6480 -2.5749 -2.5729 -1.8090 -1.8088 -1.6624 -1.6618 -1.5229 -1.5223 -1.4479 -1.4477 -1.0475 -1.0464 -0.7158 -0.7156 -0.0935 -0.0927 0.1024 0.1032 0.5334 0.5343 k = 0.1616-1.0698-0.1400 ( 53228 PWs) bands (ev): -20.2256 -20.2236 -20.1575 -20.1557 -19.8481 -19.8463 -19.8345 -19.8328 -13.8581 -13.8575 -13.7462 -13.7457 -12.8388 -12.8385 -12.7796 -12.7794 -11.6137 -11.6130 -11.5814 -11.5808 -8.7657 -8.7653 -8.6731 -8.6729 -7.8913 -7.8911 -6.9092 -6.9083 -6.6353 -6.6343 -6.5720 -6.5717 -6.1893 -6.1882 -6.0861 -6.0853 -5.6500 -5.6496 -5.2451 -5.2449 -5.1704 -5.1698 -4.9548 -4.9535 -4.6704 -4.6700 -4.4973 -4.4957 -4.4302 -4.4298 -4.2541 -4.2532 -4.1219 -4.1215 -3.8121 -3.8104 -3.7909 -3.7901 -3.6462 -3.6453 -3.2666 -3.2658 -3.2468 -3.2458 -3.0578 -3.0568 -2.7674 -2.7666 -2.6551 -2.6549 -2.5698 -2.5679 -1.8067 -1.8066 -1.6623 -1.6617 -1.5234 -1.5228 -1.4493 -1.4491 -1.0476 -1.0466 -0.7145 -0.7144 -0.0975 -0.0968 0.1088 0.1092 0.5315 0.5324 k =-0.4799 0.3565 0.1333 ( 53219 PWs) bands (ev): -20.2745 -20.2728 -20.1224 -20.1202 -19.8899 -19.8881 -19.8026 -19.8007 -13.8275 -13.8035 -13.7434 -13.7234 -12.8311 -12.8158 -12.7699 -12.7422 -11.6462 -11.6252 -11.6087 -11.5943 -8.8431 -8.7850 -8.6927 -8.6765 -7.9724 -7.9581 -6.9837 -6.9456 -6.6473 -6.6454 -6.6208 -6.6144 -6.1478 -6.1159 -6.0363 -6.0281 -5.5267 -5.4509 -5.1098 -5.0768 -5.0277 -4.9824 -4.7638 -4.7273 -4.6306 -4.5859 -4.4506 -4.4266 -4.3713 -4.3600 -4.2431 -4.2048 -4.1520 -4.0738 -3.8224 -3.8004 -3.7417 -3.7313 -3.6515 -3.6206 -3.4351 -3.3987 -3.3028 -3.2855 -3.1898 -3.1838 -2.8430 -2.8387 -2.7896 -2.7867 -2.6405 -2.6196 -1.7584 -1.7565 -1.6837 -1.6807 -1.5414 -1.5390 -1.4923 -1.4909 -1.1313 -1.1269 -0.8045 -0.7446 -0.3690 -0.3602 0.0764 0.0894 0.5161 0.5268 k =-0.4697 0.3567-0.4415 ( 53244 PWs) bands (ev): -20.2745 -20.2728 -20.1225 -20.1200 -19.8902 -19.8878 -19.8027 -19.8007 -13.8366 -13.7754 -13.7694 -13.7162 -12.8377 -12.8055 -12.7858 -12.7288 -11.6637 -11.6413 -11.5871 -11.5830 -8.8730 -8.7650 -8.6797 -8.6778 -7.9790 -7.9512 -7.0046 -6.9285 -6.6479 -6.6447 -6.6238 -6.6113 -6.1633 -6.1003 -6.0395 -6.0235 -5.5555 -5.3964 -5.1509 -5.1011 -4.9871 -4.9829 -4.7671 -4.7522 -4.6236 -4.5457 -4.4385 -4.4363 -4.3853 -4.3753 -4.2492 -4.1867 -4.1852 -4.0338 -3.8182 -3.8030 -3.7387 -3.7376 -3.6768 -3.6068 -3.4484 -3.3793 -3.3117 -3.2834 -3.1872 -3.1851 -2.8374 -2.8356 -2.7921 -2.7905 -2.6500 -2.6094 -1.7602 -1.7564 -1.6852 -1.6794 -1.5476 -1.5426 -1.4892 -1.4864 -1.1317 -1.1235 -0.8360 -0.7159 -0.3710 -0.3552 0.0705 0.0929 0.5107 0.5321 k =-0.4801-1.0700 0.1337 ( 53184 PWs) bands (ev): -20.2256 -20.2237 -20.1575 -20.1557 -19.8481 -19.8463 -19.8345 -19.8328 -13.8597 -13.8590 -13.7446 -13.7441 -12.8317 -12.8314 -12.7870 -12.7869 -11.6028 -11.6023 -11.5919 -11.5915 -8.7462 -8.7457 -8.6936 -8.6932 -7.8944 -7.8942 -6.9048 -6.9038 -6.6330 -6.6321 -6.5718 -6.5715 -6.1986 -6.1974 -6.0742 -6.0733 -5.6414 -5.6412 -5.2630 -5.2624 -5.1619 -5.1613 -4.9811 -4.9801 -4.6055 -4.6052 -4.5405 -4.5388 -4.4343 -4.4336 -4.2385 -4.2376 -4.1323 -4.1316 -3.8311 -3.8296 -3.8014 -3.7999 -3.6313 -3.6307 -3.2534 -3.2523 -3.2233 -3.2219 -3.0750 -3.0742 -2.7679 -2.7672 -2.6589 -2.6586 -2.5761 -2.5741 -1.8064 -1.8063 -1.6616 -1.6610 -1.5245 -1.5239 -1.4501 -1.4498 -1.0471 -1.0461 -0.7070 -0.7069 -0.0946 -0.0937 0.1088 0.1094 0.5264 0.5273 k =-0.4699-1.0698-0.4411 ( 53192 PWs) bands (ev): -20.2256 -20.2237 -20.1575 -20.1557 -19.8481 -19.8463 -19.8345 -19.8328 -13.8600 -13.8593 -13.7442 -13.7437 -12.8331 -12.8328 -12.7856 -12.7855 -11.6057 -11.6054 -11.5890 -11.5887 -8.7455 -8.7450 -8.6938 -8.6937 -7.8964 -7.8962 -6.8995 -6.8986 -6.6334 -6.6325 -6.5715 -6.5712 -6.2035 -6.2023 -6.0698 -6.0689 -5.6439 -5.6436 -5.2582 -5.2580 -5.1907 -5.1906 -4.9486 -4.9477 -4.6321 -4.6319 -4.5290 -4.5269 -4.4203 -4.4200 -4.2698 -4.2689 -4.0899 -4.0891 -3.8616 -3.8608 -3.7995 -3.7982 -3.6197 -3.6196 -3.2684 -3.2679 -3.2093 -3.2075 -3.0694 -3.0686 -2.7686 -2.7680 -2.6754 -2.6752 -2.5624 -2.5607 -1.8078 -1.8076 -1.6624 -1.6618 -1.5269 -1.5263 -1.4464 -1.4463 -1.0477 -1.0466 -0.7067 -0.7067 -0.0950 -0.0942 0.1072 0.1075 0.5271 0.5279 k =-0.1565 0.3566-0.1472 ( 53262 PWs) bands (ev): -20.2749 -20.2725 -20.1223 -20.1202 -19.8900 -19.8880 -19.8027 -19.8007 -13.8251 -13.8065 -13.7468 -13.7191 -12.8449 -12.7914 -12.7737 -12.7494 -11.6919 -11.6122 -11.5861 -11.5821 -8.8515 -8.7806 -8.6925 -8.6763 -7.9850 -7.9488 -6.9823 -6.9436 -6.6517 -6.6412 -6.6195 -6.6134 -6.1549 -6.1260 -6.0335 -6.0103 -5.5224 -5.4631 -5.1112 -5.0729 -5.0329 -4.9796 -4.7500 -4.6897 -4.6609 -4.5830 -4.4567 -4.4312 -4.3854 -4.3561 -4.2458 -4.2095 -4.1284 -4.0618 -3.8781 -3.7876 -3.7591 -3.7129 -3.6971 -3.5588 -3.4364 -3.3989 -3.3018 -3.2732 -3.2017 -3.1798 -2.8457 -2.8324 -2.7909 -2.7838 -2.6530 -2.6254 -1.7595 -1.7557 -1.6836 -1.6794 -1.5435 -1.5397 -1.4965 -1.4865 -1.1368 -1.1206 -0.8182 -0.7184 -0.3656 -0.3627 0.0785 0.0870 0.5142 0.5240 k =-0.1668 0.3565 0.4276 ( 53271 PWs) bands (ev): -20.2746 -20.2729 -20.1223 -20.1202 -19.8899 -19.8881 -19.8027 -19.8007 -13.8278 -13.8040 -13.7429 -13.7230 -12.8241 -12.8107 -12.7791 -12.7467 -11.6678 -11.6225 -11.6011 -11.5802 -8.8265 -8.7821 -8.7138 -8.6805 -7.9726 -7.9584 -6.9824 -6.9449 -6.6481 -6.6463 -6.6188 -6.6125 -6.1531 -6.1207 -6.0343 -6.0188 -5.5280 -5.4551 -5.0912 -5.0795 -5.0193 -5.0106 -4.7360 -4.7085 -4.6211 -4.5751 -4.4729 -4.4606 -4.3860 -4.3573 -4.2355 -4.1749 -4.1314 -4.1082 -3.8765 -3.8193 -3.7436 -3.7255 -3.6225 -3.5952 -3.4392 -3.3872 -3.3002 -3.2803 -3.1934 -3.1889 -2.8425 -2.8314 -2.7919 -2.7914 -2.6452 -2.6258 -1.7602 -1.7569 -1.6834 -1.6803 -1.5480 -1.5399 -1.4943 -1.4865 -1.1319 -1.1266 -0.7966 -0.7363 -0.3668 -0.3583 0.0756 0.0871 0.5112 0.5250 k =-0.1617 0.3566 0.1402 ( 53240 PWs) bands (ev): -20.2749 -20.2726 -20.1224 -20.1201 -19.8898 -19.8882 -19.8027 -19.8007 -13.8335 -13.7779 -13.7740 -13.7122 -12.8388 -12.7889 -12.7735 -12.7592 -11.6703 -11.6194 -11.5987 -11.5831 -8.8276 -8.7824 -8.7008 -8.6922 -7.9899 -7.9410 -7.0009 -6.9245 -6.6521 -6.6398 -6.6234 -6.6106 -6.1464 -6.1267 -6.0454 -6.0081 -5.5523 -5.4128 -5.1382 -5.1124 -5.0086 -4.9259 -4.7799 -4.7150 -4.6585 -4.5484 -4.4587 -4.4561 -4.3652 -4.3622 -4.2301 -4.2011 -4.1480 -4.0691 -3.8766 -3.8146 -3.7535 -3.7166 -3.6635 -3.5626 -3.4305 -3.4080 -3.2988 -3.2753 -3.2020 -3.1789 -2.8457 -2.8328 -2.7923 -2.7865 -2.6477 -2.6274 -1.7605 -1.7549 -1.6851 -1.6778 -1.5407 -1.5398 -1.4978 -1.4881 -1.1365 -1.1234 -0.7866 -0.7464 -0.3672 -0.3617 0.0743 0.0929 0.5125 0.5236 k = 0.4800 0.3567-0.1335 ( 53219 PWs) bands (ev): -20.2745 -20.2728 -20.1224 -20.1202 -19.8899 -19.8881 -19.8026 -19.8007 -13.8275 -13.8035 -13.7434 -13.7234 -12.8313 -12.8155 -12.7700 -12.7422 -11.6463 -11.6253 -11.6086 -11.5944 -8.8433 -8.7846 -8.6928 -8.6765 -7.9722 -7.9583 -6.9839 -6.9455 -6.6474 -6.6454 -6.6207 -6.6145 -6.1476 -6.1160 -6.0368 -6.0277 -5.5266 -5.4511 -5.1079 -5.0786 -5.0288 -4.9813 -4.7633 -4.7276 -4.6309 -4.5858 -4.4512 -4.4265 -4.3704 -4.3603 -4.2427 -4.2054 -4.1518 -4.0739 -3.8223 -3.8005 -3.7409 -3.7323 -3.6513 -3.6206 -3.4352 -3.3985 -3.3024 -3.2860 -3.1884 -3.1850 -2.8437 -2.8379 -2.7905 -2.7860 -2.6403 -2.6198 -1.7588 -1.7562 -1.6837 -1.6807 -1.5418 -1.5386 -1.4930 -1.4904 -1.1311 -1.1272 -0.8043 -0.7447 -0.3690 -0.3602 0.0767 0.0890 0.5156 0.5274 ------ SPIN DOWN ---------- k = 0.1566 0.3566 0.1470 ( 53262 PWs) bands (ev): -20.1602 -20.1578 -20.0092 -20.0070 -19.7704 -19.7683 -19.6774 -19.6753 -13.7965 -13.7775 -13.7185 -13.6906 -12.8139 -12.7620 -12.7400 -12.7173 -11.6762 -11.5963 -11.5698 -11.5656 -8.8299 -8.7568 -8.6575 -8.6413 -7.8764 -7.8393 -6.9067 -6.8665 -6.5437 -6.5348 -6.2380 -6.2252 -6.1102 -6.0811 -5.9962 -5.9752 -5.5062 -5.4468 -5.0889 -5.0563 -5.0213 -4.9597 -4.7310 -4.6703 -4.6128 -4.5500 -4.3677 -4.3467 -4.3315 -4.3052 -4.2198 -4.1900 -4.1085 -4.0460 -3.7355 -3.7115 -3.6679 -3.6625 -3.6288 -3.5204 -3.3744 -3.3278 -3.2627 -3.2333 -3.0795 -3.0443 -2.7952 -2.7744 -2.5204 -2.5136 -1.3922 -1.3811 -1.3181 -1.3093 -1.2972 -1.2867 -1.2398 -1.2367 -1.0450 -1.0410 -0.8387 -0.8298 -0.6068 -0.5114 -0.2489 -0.2463 0.1976 0.2047 2.1682 2.1725 k = 0.1669 0.3568-0.4278 ( 53271 PWs) bands (ev): -20.1599 -20.1582 -20.0092 -20.0070 -19.7703 -19.7684 -19.6773 -19.6754 -13.7991 -13.7751 -13.7144 -13.6947 -12.7942 -12.7787 -12.7470 -12.7144 -11.6519 -11.6063 -11.5850 -11.5639 -8.8062 -8.7605 -8.6764 -8.6445 -7.8637 -7.8494 -6.9073 -6.8672 -6.5414 -6.5381 -6.2346 -6.2266 -6.1050 -6.0774 -5.9987 -5.9841 -5.5119 -5.4381 -5.0777 -5.0595 -5.0006 -4.9940 -4.7127 -4.6942 -4.5807 -4.5427 -4.3851 -4.3749 -4.3223 -4.2966 -4.2165 -4.1583 -4.1180 -4.0942 -3.7370 -3.6927 -3.6829 -3.6605 -3.5842 -3.5439 -3.3833 -3.3343 -3.2544 -3.2292 -3.0669 -3.0580 -2.7889 -2.7780 -2.5178 -2.5166 -1.3893 -1.3828 -1.3161 -1.3137 -1.2943 -1.2911 -1.2420 -1.2361 -1.0450 -1.0398 -0.8367 -0.8333 -0.5867 -0.5283 -0.2509 -0.2434 0.1947 0.2058 2.1647 2.1751 k = 0.1618 0.3567-0.1404 ( 53240 PWs) bands (ev): -20.1602 -20.1578 -20.0093 -20.0070 -19.7701 -19.7685 -19.6774 -19.6753 -13.8046 -13.7489 -13.7459 -13.6838 -12.8080 -12.7575 -12.7434 -12.7254 -11.6544 -11.6031 -11.5829 -11.5667 -8.8058 -8.7621 -8.6642 -8.6556 -7.8818 -7.8310 -6.9266 -6.8462 -6.5449 -6.5332 -6.2442 -6.2224 -6.0948 -6.0804 -6.0113 -5.9753 -5.5364 -5.3961 -5.1212 -5.0892 -4.9968 -4.9077 -4.7639 -4.6932 -4.6113 -4.5181 -4.3829 -4.3578 -4.3132 -4.2987 -4.2108 -4.1813 -4.1304 -4.0576 -3.7246 -3.7138 -3.6855 -3.6592 -3.5974 -3.5336 -3.3676 -3.3450 -3.2575 -3.2323 -3.0748 -3.0486 -2.7920 -2.7763 -2.5204 -2.5145 -1.3913 -1.3796 -1.3179 -1.3114 -1.2968 -1.2854 -1.2408 -1.2374 -1.0437 -1.0425 -0.8391 -0.8313 -0.5763 -0.5393 -0.2500 -0.2457 0.1924 0.2102 2.1660 2.1738 k = 0.1564-1.0699 0.1474 ( 53194 PWs) bands (ev): -20.1096 -20.1077 -20.0451 -20.0433 -19.7278 -19.7259 -19.7095 -19.7078 -13.8301 -13.8295 -13.7182 -13.7177 -12.8120 -12.8117 -12.7439 -12.7438 -11.5996 -11.5990 -11.5633 -11.5628 -8.7463 -8.7459 -8.6358 -8.6355 -7.7794 -7.7792 -6.8315 -6.8306 -6.4895 -6.4891 -6.2182 -6.2175 -6.1536 -6.1524 -6.0417 -6.0410 -5.6299 -5.6296 -5.2389 -5.2384 -5.1492 -5.1486 -4.9304 -4.9294 -4.6157 -4.6153 -4.4043 -4.4034 -4.3833 -4.3817 -4.2708 -4.2701 -4.0678 -4.0673 -3.7642 -3.7624 -3.6853 -3.6848 -3.5792 -3.5786 -3.2443 -3.2438 -3.1666 -3.1654 -2.9464 -2.9457 -2.5366 -2.5344 -2.4865 -2.4858 -1.3747 -1.3731 -1.3589 -1.3574 -1.2635 -1.2633 -1.2271 -1.2267 -1.0192 -1.0184 -0.6604 -0.6593 -0.5078 -0.5077 -0.0642 -0.0633 0.2597 0.2602 2.1740 2.1752 k = 0.1667-1.0697-0.4274 ( 53170 PWs) bands (ev): -20.1096 -20.1077 -20.0451 -20.0433 -19.7278 -19.7259 -19.7095 -19.7078 -13.8302 -13.8296 -13.7181 -13.7176 -12.8100 -12.8097 -12.7460 -12.7458 -11.5973 -11.5966 -11.5656 -11.5650 -8.7446 -8.7441 -8.6374 -8.6372 -7.7815 -7.7812 -6.8255 -6.8246 -6.4889 -6.4886 -6.2185 -6.2177 -6.1428 -6.1415 -6.0591 -6.0582 -5.6238 -5.6235 -5.2448 -5.2442 -5.1659 -5.1656 -4.9227 -4.9216 -4.6126 -4.6120 -4.4139 -4.4117 -4.3589 -4.3585 -4.2291 -4.2281 -4.1193 -4.1187 -3.7689 -3.7672 -3.6662 -3.6661 -3.5900 -3.5893 -3.2368 -3.2362 -3.1831 -3.1817 -2.9378 -2.9370 -2.5368 -2.5347 -2.4866 -2.4858 -1.3926 -1.3909 -1.3407 -1.3393 -1.2644 -1.2642 -1.2268 -1.2265 -1.0188 -1.0180 -0.6599 -0.6587 -0.5090 -0.5087 -0.0627 -0.0618 0.2573 0.2578 2.1749 2.1761 k = 0.1616-1.0698-0.1400 ( 53228 PWs) bands (ev): -20.1096 -20.1077 -20.0451 -20.0433 -19.7278 -19.7259 -19.7095 -19.7078 -13.8300 -13.8294 -13.7183 -13.7178 -12.8105 -12.8102 -12.7454 -12.7452 -11.5978 -11.5972 -11.5651 -11.5645 -8.7457 -8.7453 -8.6365 -8.6362 -7.7796 -7.7793 -6.8303 -6.8295 -6.4893 -6.4890 -6.2180 -6.2172 -6.1445 -6.1433 -6.0535 -6.0528 -5.6361 -5.6358 -5.2281 -5.2279 -5.1498 -5.1491 -4.9289 -4.9278 -4.6247 -4.6241 -4.4145 -4.4126 -4.3682 -4.3671 -4.2410 -4.2402 -4.1103 -4.1099 -3.7628 -3.7610 -3.6495 -3.6489 -3.6041 -3.6034 -3.2400 -3.2396 -3.1742 -3.1728 -2.9437 -2.9430 -2.5361 -2.5339 -2.4864 -2.4856 -1.3846 -1.3829 -1.3470 -1.3456 -1.2661 -1.2659 -1.2269 -1.2266 -1.0191 -1.0183 -0.6604 -0.6593 -0.5070 -0.5069 -0.0653 -0.0645 0.2603 0.2606 2.1747 2.1759 k =-0.4799 0.3565 0.1333 ( 53219 PWs) bands (ev): -20.1599 -20.1582 -20.0092 -20.0070 -19.7703 -19.7684 -19.6773 -19.6753 -13.7988 -13.7747 -13.7149 -13.6950 -12.8011 -12.7843 -12.7376 -12.7097 -11.6300 -11.6095 -11.5924 -11.5783 -8.8213 -8.7642 -8.6553 -8.6409 -7.8639 -7.8489 -6.9082 -6.8683 -6.5411 -6.5379 -6.2370 -6.2289 -6.1013 -6.0712 -6.0010 -5.9937 -5.5102 -5.4335 -5.0953 -5.0585 -5.0056 -4.9642 -4.7336 -4.7114 -4.5908 -4.5482 -4.3672 -4.3414 -4.3145 -4.3019 -4.2235 -4.1850 -4.1370 -4.0601 -3.7036 -3.6852 -3.6573 -3.6428 -3.6047 -3.5844 -3.3775 -3.3425 -3.2627 -3.2452 -3.0627 -3.0553 -2.7864 -2.7817 -2.5158 -2.5149 -1.3825 -1.3810 -1.3178 -1.3155 -1.2899 -1.2877 -1.2418 -1.2365 -1.0445 -1.0394 -0.8365 -0.8327 -0.5940 -0.5368 -0.2515 -0.2441 0.1962 0.2076 2.1648 2.1757 k =-0.4697 0.3567-0.4415 ( 53244 PWs) bands (ev): -20.1599 -20.1581 -20.0094 -20.0069 -19.7706 -19.7681 -19.6773 -19.6753 -13.8079 -13.7463 -13.7412 -13.6879 -12.8085 -12.7722 -12.7546 -12.6963 -11.6476 -11.6258 -11.5706 -11.5668 -8.8511 -8.7434 -8.6433 -8.6422 -7.8707 -7.8415 -6.9300 -6.8502 -6.5428 -6.5369 -6.2389 -6.2268 -6.1136 -6.0556 -6.0044 -5.9907 -5.5396 -5.3787 -5.1362 -5.0792 -4.9730 -4.9609 -4.7411 -4.7277 -4.5872 -4.5171 -4.3508 -4.3341 -4.3300 -4.3280 -4.2263 -4.1715 -4.1702 -4.0174 -3.7004 -3.6993 -3.6636 -3.6615 -3.6000 -3.5689 -3.3907 -3.3245 -3.2684 -3.2408 -3.0665 -3.0520 -2.7887 -2.7789 -2.5158 -2.5143 -1.3837 -1.3834 -1.3171 -1.3138 -1.2933 -1.2895 -1.2437 -1.2323 -1.0464 -1.0362 -0.8367 -0.8317 -0.6224 -0.5087 -0.2544 -0.2406 0.1905 0.2118 2.1597 2.1813 k =-0.4801-1.0700 0.1337 ( 53184 PWs) bands (ev): -20.1096 -20.1077 -20.0451 -20.0433 -19.7278 -19.7259 -19.7095 -19.7079 -13.8316 -13.8309 -13.7167 -13.7162 -12.8034 -12.8031 -12.7530 -12.7528 -11.5868 -11.5863 -11.5757 -11.5753 -8.7263 -8.7258 -8.6569 -8.6566 -7.7826 -7.7824 -6.8263 -6.8254 -6.4891 -6.4887 -6.2132 -6.2125 -6.1535 -6.1521 -6.0417 -6.0408 -5.6285 -5.6283 -5.2471 -5.2467 -5.1419 -5.1413 -4.9569 -4.9560 -4.5737 -4.5734 -4.4431 -4.4411 -4.3730 -4.3720 -4.2209 -4.2199 -4.1206 -4.1200 -3.7691 -3.7672 -3.6795 -3.6789 -3.5955 -3.5950 -3.2169 -3.2162 -3.1530 -3.1516 -2.9620 -2.9612 -2.5367 -2.5345 -2.4857 -2.4849 -1.3810 -1.3794 -1.3575 -1.3560 -1.2666 -1.2664 -1.2269 -1.2266 -1.0198 -1.0189 -0.6597 -0.6586 -0.5011 -0.5010 -0.0634 -0.0624 0.2602 0.2606 2.1739 2.1750 k =-0.4699-1.0698-0.4411 ( 53192 PWs) bands (ev): -20.1096 -20.1077 -20.0451 -20.0433 -19.7278 -19.7259 -19.7095 -19.7078 -13.8319 -13.8312 -13.7163 -13.7158 -12.8046 -12.8043 -12.7518 -12.7516 -11.5898 -11.5895 -11.5727 -11.5724 -8.7254 -8.7250 -8.6574 -8.6573 -7.7847 -7.7844 -6.8206 -6.8197 -6.4889 -6.4885 -6.2144 -6.2139 -6.1595 -6.1579 -6.0359 -6.0350 -5.6310 -5.6307 -5.2430 -5.2429 -5.1707 -5.1706 -4.9215 -4.9207 -4.5987 -4.5984 -4.4280 -4.4256 -4.3665 -4.3664 -4.2551 -4.2541 -4.0781 -4.0774 -3.7684 -3.7668 -3.7132 -3.7128 -3.5759 -3.5757 -3.2259 -3.2251 -3.1468 -3.1455 -2.9592 -2.9585 -2.5404 -2.5382 -2.4831 -2.4824 -1.3731 -1.3729 -1.3662 -1.3659 -1.2633 -1.2632 -1.2283 -1.2280 -1.0199 -1.0191 -0.6600 -0.6588 -0.5002 -0.5001 -0.0631 -0.0622 0.2585 0.2588 2.1735 2.1746 k =-0.1565 0.3566-0.1472 ( 53262 PWs) bands (ev): -20.1602 -20.1578 -20.0092 -20.0071 -19.7704 -19.7683 -19.6774 -19.6753 -13.7962 -13.7779 -13.7183 -13.6907 -12.8140 -12.7616 -12.7403 -12.7172 -11.6762 -11.5962 -11.5699 -11.5655 -8.8300 -8.7567 -8.6575 -8.6414 -7.8765 -7.8391 -6.9067 -6.8664 -6.5436 -6.5349 -6.2381 -6.2248 -6.1106 -6.0807 -5.9961 -5.9755 -5.5062 -5.4466 -5.0910 -5.0548 -5.0211 -4.9598 -4.7311 -4.6703 -4.6127 -4.5503 -4.3683 -4.3461 -4.3319 -4.3042 -4.2200 -4.1894 -4.1090 -4.0457 -3.7353 -3.7115 -3.6670 -3.6634 -3.6291 -3.5205 -3.3745 -3.3278 -3.2632 -3.2328 -3.0795 -3.0441 -2.7949 -2.7747 -2.5205 -2.5135 -1.3920 -1.3811 -1.3182 -1.3095 -1.2968 -1.2872 -1.2400 -1.2364 -1.0453 -1.0408 -0.8387 -0.8297 -0.6068 -0.5115 -0.2491 -0.2461 0.1974 0.2050 2.1670 2.1738 k =-0.1668 0.3565 0.4276 ( 53271 PWs) bands (ev): -20.1599 -20.1582 -20.0092 -20.0070 -19.7703 -19.7684 -19.6773 -19.6754 -13.7991 -13.7752 -13.7144 -13.6946 -12.7943 -12.7784 -12.7472 -12.7144 -11.6519 -11.6062 -11.5851 -11.5639 -8.8060 -8.7607 -8.6763 -8.6445 -7.8640 -7.8491 -6.9069 -6.8676 -6.5412 -6.5382 -6.2338 -6.2274 -6.1052 -6.0771 -5.9982 -5.9846 -5.5118 -5.4382 -5.0776 -5.0590 -5.0000 -4.9954 -4.7132 -4.6941 -4.5806 -4.5425 -4.3854 -4.3739 -4.3223 -4.2971 -4.2168 -4.1574 -4.1183 -4.0943 -3.7368 -3.6928 -3.6824 -3.6607 -3.5843 -3.5440 -3.3835 -3.3343 -3.2552 -3.2283 -3.0670 -3.0579 -2.7881 -2.7789 -2.5181 -2.5163 -1.3889 -1.3830 -1.3167 -1.3131 -1.2936 -1.2919 -1.2420 -1.2362 -1.0451 -1.0397 -0.8378 -0.8323 -0.5868 -0.5284 -0.2509 -0.2433 0.1949 0.2055 2.1642 2.1757 k =-0.1617 0.3566 0.1402 ( 53240 PWs) bands (ev): -20.1602 -20.1578 -20.0093 -20.0070 -19.7701 -19.7685 -19.6774 -19.6753 -13.8046 -13.7489 -13.7459 -13.6838 -12.8080 -12.7574 -12.7435 -12.7254 -11.6544 -11.6032 -11.5827 -11.5668 -8.8060 -8.7618 -8.6644 -8.6555 -7.8819 -7.8309 -6.9263 -6.8465 -6.5448 -6.5332 -6.2438 -6.2229 -6.0949 -6.0803 -6.0109 -5.9756 -5.5364 -5.3961 -5.1224 -5.0879 -4.9966 -4.9079 -4.7640 -4.6939 -4.6113 -4.5183 -4.3827 -4.3567 -4.3126 -4.3002 -4.2105 -4.1811 -4.1305 -4.0575 -3.7242 -3.7133 -3.6864 -3.6588 -3.5976 -3.5337 -3.3677 -3.3450 -3.2584 -3.2314 -3.0749 -3.0485 -2.7917 -2.7767 -2.5205 -2.5143 -1.3908 -1.3799 -1.3178 -1.3118 -1.2965 -1.2856 -1.2410 -1.2371 -1.0442 -1.0421 -0.8397 -0.8308 -0.5763 -0.5394 -0.2499 -0.2457 0.1923 0.2102 2.1657 2.1742 k = 0.4800 0.3567-0.1335 ( 53219 PWs) bands (ev): -20.1599 -20.1582 -20.0092 -20.0070 -19.7703 -19.7684 -19.6773 -19.6753 -13.7988 -13.7747 -13.7149 -13.6950 -12.8014 -12.7839 -12.7377 -12.7097 -11.6300 -11.6095 -11.5922 -11.5783 -8.8216 -8.7638 -8.6555 -8.6408 -7.8637 -7.8491 -6.9083 -6.8681 -6.5410 -6.5380 -6.2375 -6.2283 -6.1014 -6.0711 -6.0016 -5.9932 -5.5101 -5.4337 -5.0937 -5.0600 -5.0066 -4.9632 -4.7334 -4.7115 -4.5910 -4.5481 -4.3671 -4.3418 -4.3142 -4.3018 -4.2230 -4.1856 -4.1368 -4.0601 -3.7036 -3.6859 -3.6570 -3.6422 -3.6050 -3.5844 -3.3774 -3.3425 -3.2621 -3.2459 -3.0629 -3.0550 -2.7866 -2.7815 -2.5162 -2.5146 -1.3823 -1.3812 -1.3173 -1.3159 -1.2901 -1.2876 -1.2420 -1.2363 -1.0447 -1.0393 -0.8357 -0.8334 -0.5938 -0.5370 -0.2516 -0.2440 0.1965 0.2072 2.1645 2.1761 highest occupied, lowest unoccupied level (ev): 0.5343 2.1597 ! total energy = -693.89548864 Ry Harris-Foulkes estimate = -693.89548864 Ry estimated scf accuracy < 8.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -780.40832739 Ry hartree contribution = 460.60585791 Ry xc contribution = -174.37983842 Ry ewald contribution = -199.71318074 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 10 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00054144 -0.00005469 -0.00071133 atom 3 type 3 force = -0.00075059 -0.00040449 0.00007751 atom 4 type 2 force = 0.00023197 -0.00004317 0.00022938 atom 5 type 4 force = 0.00012723 -0.00031449 0.00014310 atom 6 type 2 force = 0.00002394 0.00013704 -0.00022152 atom 7 type 4 force = 0.00016555 0.00003309 -0.00000458 atom 8 type 4 force = -0.00013918 -0.00036439 0.00002238 atom 9 type 4 force = -0.00090666 -0.00003075 0.00013487 atom 10 type 2 force = -0.00017172 -0.00012365 0.00022129 atom 11 type 2 force = -0.00018963 0.00009042 0.00019497 atom 12 type 4 force = 0.00016273 -0.00049986 -0.00006248 atom 13 type 4 force = 0.00005645 -0.00015437 0.00024953 atom 14 type 4 force = -0.00002588 0.00005001 -0.00053442 atom 15 type 2 force = 0.00048019 -0.00006891 0.00015310 atom 16 type 3 force = -0.00054144 0.00005469 0.00071133 atom 17 type 3 force = 0.00075059 0.00040449 -0.00007751 atom 18 type 2 force = -0.00023197 0.00004317 -0.00022938 atom 19 type 4 force = -0.00012723 0.00031449 -0.00014310 atom 20 type 2 force = -0.00002394 -0.00013704 0.00022152 atom 21 type 4 force = -0.00016555 -0.00003309 0.00000458 atom 22 type 4 force = 0.00013918 0.00036439 -0.00002238 atom 23 type 4 force = 0.00090666 0.00003075 -0.00013487 atom 24 type 2 force = 0.00017172 0.00012365 -0.00022129 atom 25 type 2 force = 0.00018963 -0.00009042 -0.00019497 atom 26 type 4 force = -0.00016273 0.00049986 0.00006248 atom 27 type 4 force = -0.00005645 0.00015437 -0.00024953 atom 28 type 4 force = 0.00002588 -0.00005001 0.00053442 atom 29 type 2 force = -0.00048019 0.00006891 -0.00015310 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = -0.00067851 0.00000598 0.00048221 atom 32 type 3 force = 0.00079532 -0.00069084 0.00001848 atom 33 type 2 force = -0.00013754 -0.00022450 -0.00031048 atom 34 type 4 force = -0.00009118 -0.00023597 -0.00010177 atom 35 type 2 force = -0.00000827 0.00008097 0.00022811 atom 36 type 4 force = -0.00018126 0.00011964 0.00005228 atom 37 type 4 force = 0.00018218 -0.00039317 -0.00007648 atom 38 type 4 force = 0.00086497 0.00000208 -0.00010609 atom 39 type 2 force = -0.00000155 0.00002863 -0.00011023 atom 40 type 2 force = 0.00023853 -0.00000590 -0.00026656 atom 41 type 4 force = -0.00015885 -0.00054210 0.00007806 atom 42 type 4 force = -0.00008780 -0.00013276 -0.00023426 atom 43 type 4 force = -0.00003023 0.00001854 0.00061085 atom 44 type 2 force = -0.00034337 0.00004188 0.00003955 atom 45 type 3 force = 0.00067851 -0.00000598 -0.00048221 atom 46 type 3 force = -0.00079532 0.00069084 -0.00001848 atom 47 type 2 force = 0.00013754 0.00022450 0.00031048 atom 48 type 4 force = 0.00009118 0.00023597 0.00010177 atom 49 type 2 force = 0.00000827 -0.00008097 -0.00022811 atom 50 type 4 force = 0.00018126 -0.00011964 -0.00005228 atom 51 type 4 force = -0.00018218 0.00039317 0.00007648 atom 52 type 4 force = -0.00086497 -0.00000208 0.00010609 atom 53 type 2 force = 0.00000155 -0.00002863 0.00011023 atom 54 type 2 force = -0.00023853 0.00000590 0.00026656 atom 55 type 4 force = 0.00015885 0.00054210 -0.00007806 atom 56 type 4 force = 0.00008780 0.00013276 0.00023426 atom 57 type 4 force = 0.00003023 -0.00001854 -0.00061085 atom 58 type 2 force = 0.00034337 -0.00004188 -0.00003955 Total force = 0.004027 Total SCF correction = 0.000182 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.01 -0.00000323 0.00000032 0.00000128 -0.47 0.05 0.19 0.00000032 0.00000355 0.00000010 0.05 0.52 0.02 0.00000128 0.00000010 -0.00000015 0.19 0.02 -0.02 number of scf cycles = 32 number of bfgs steps = 31 enthalpy old = -693.8954269547 Ry enthalpy new = -693.8954886352 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0099356885 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 4208.81299 a.u.^3 ( 623.68173 Ang^3 ) density = 1.39387 g/cm^3 CELL_PARAMETERS (angstrom) 10.803662257 -0.001464829 0.192900722 -0.000643683 4.823855122 0.001245094 -0.258689688 0.003042788 11.962725858 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.819998911 0.976503295 12.085678861 O 0.481897742 0.950965119 10.395193953 C 9.391053504 2.381711539 10.218165447 H 9.014936433 3.186906461 9.589550816 C 0.698609249 2.556122069 8.663616272 H 1.390810553 1.837110769 8.211384753 H 1.298048986 3.361993186 9.114026308 H 0.063461577 3.007853732 7.893278229 C 8.548883599 1.928581540 11.251578942 C 7.222243609 2.618289496 11.467640460 H 7.619204778 3.392407497 0.271998170 H 6.480058755 1.902247044 11.839809235 H 6.861283017 3.105544159 10.554395415 C -0.115298028 1.903361928 9.754307246 O 1.724329974 3.848929787 0.071192814 O 10.062431144 3.874467962 1.761677733 C 1.153275381 2.443721542 1.938706239 H 1.529392452 1.638526621 2.567320859 C 9.845719636 2.269311012 3.493255403 H 9.153518333 2.988322312 3.945486932 H 9.246279900 1.463439896 3.042845367 H 10.480867319 1.817579349 4.263593457 C 1.995445287 2.896851542 0.905292732 C 3.322085276 2.207143586 0.689231214 H 2.925124108 1.433025585 11.884873516 H 4.064270130 2.923186038 0.317062451 H 3.683045869 1.719888922 1.602476260 C 10.659626913 2.922071153 2.402564440 Cu 5.272164448 2.412716541 6.078435838 O 6.999441815 3.381347210 6.155318064 O 4.529426006 3.363047795 7.644470257 C 6.425691147 -0.030354293 8.015011776 H 6.801005046 0.776294951 8.642221421 C 4.313221782 0.143771333 9.374842122 H 3.620861665 4.247835656 9.827754463 H 3.713187003 0.949718605 8.925212535 H 4.948356702 0.594943437 10.145494531 C 7.269008694 4.337089483 6.985624301 C 8.595536517 0.203570984 6.765557289 H 8.454793355 0.980262541 5.998394628 H 9.336983674 4.311880508 6.393706726 H 8.958085139 0.692220266 7.677494246 C 5.126958016 4.314904174 8.285736565 O 3.544887081 1.444085871 6.001553611 O 6.014902879 1.462385287 4.512401428 C 4.118637738 4.855787375 4.141859899 H 3.743323839 4.049138131 3.514650254 C 6.231107114 4.681661749 2.782029564 H 6.923467220 0.577597426 2.329117212 H 6.831141882 3.875714476 3.231659140 H 5.595972183 4.230489645 2.011377155 C 3.275320191 0.488343598 5.171247385 C 1.948792369 4.621862097 5.391314385 H 2.089535531 3.845170540 6.158477047 H 1.207345211 0.513552574 5.763164959 H 1.586243747 4.133212816 4.479377440 C 5.417370880 0.510528907 3.871135121 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.28676, renormalised to 178.00000 total cpu time spent up to now is 11496.9 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.8 total cpu time spent up to now is 11542.3 secs total energy = -693.88869418 Ry Harris-Foulkes estimate = -692.77469159 Ry estimated scf accuracy < 0.00632319 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.55E-06, avg # of iterations = 4.7 total cpu time spent up to now is 11584.8 secs total energy = -693.89248632 Ry Harris-Foulkes estimate = -693.90412875 Ry estimated scf accuracy < 0.03688814 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.55E-06, avg # of iterations = 4.0 total cpu time spent up to now is 11614.6 secs total energy = -693.89578265 Ry Harris-Foulkes estimate = -693.89618236 Ry estimated scf accuracy < 0.00243311 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.37E-06, avg # of iterations = 1.0 total cpu time spent up to now is 11631.5 secs total energy = -693.89523665 Ry Harris-Foulkes estimate = -693.89584761 Ry estimated scf accuracy < 0.00149192 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.38E-07, avg # of iterations = 3.0 total cpu time spent up to now is 11656.1 secs total energy = -693.89551342 Ry Harris-Foulkes estimate = -693.89551577 Ry estimated scf accuracy < 0.00000550 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.09E-09, avg # of iterations = 5.0 total cpu time spent up to now is 11701.5 secs total energy = -693.89552481 Ry Harris-Foulkes estimate = -693.89552826 Ry estimated scf accuracy < 0.00001462 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.09E-09, avg # of iterations = 3.0 total cpu time spent up to now is 11723.7 secs total energy = -693.89552441 Ry Harris-Foulkes estimate = -693.89552546 Ry estimated scf accuracy < 0.00000414 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.33E-09, avg # of iterations = 3.0 total cpu time spent up to now is 11744.1 secs total energy = -693.89552421 Ry Harris-Foulkes estimate = -693.89552473 Ry estimated scf accuracy < 0.00000109 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.15E-10, avg # of iterations = 4.0 total cpu time spent up to now is 11774.1 secs total energy = -693.89552454 Ry Harris-Foulkes estimate = -693.89552459 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 10 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.88E-11, avg # of iterations = 3.0 total cpu time spent up to now is 11796.8 secs total energy = -693.89552456 Ry Harris-Foulkes estimate = -693.89552456 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 11 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.44E-12, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 8.5866 magn: 0.6248 constr: 0.0000 atom: 2 charge: 3.4946 magn: 0.0643 constr: 0.0000 atom: 3 charge: 3.4952 magn: 0.0639 constr: 0.0000 atom: 4 charge: 0.6325 magn: 0.0013 constr: 0.0000 atom: 5 charge: 0.3724 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6441 magn: 0.0018 constr: 0.0000 atom: 7 charge: 0.4294 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.3901 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4063 magn: 0.0004 constr: 0.0000 atom: 10 charge: 0.6194 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6412 magn: 0.0017 constr: 0.0000 atom: 12 charge: 0.3966 magn: -0.0001 constr: 0.0000 atom: 13 charge: 0.4262 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.3940 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6157 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.4946 magn: 0.0643 constr: 0.0000 atom: 17 charge: 3.4952 magn: 0.0639 constr: 0.0000 atom: 18 charge: 0.6325 magn: 0.0013 constr: 0.0000 atom: 19 charge: 0.3724 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6441 magn: 0.0018 constr: 0.0000 atom: 21 charge: 0.4294 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.3901 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4063 magn: 0.0004 constr: 0.0000 atom: 24 charge: 0.6194 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6412 magn: 0.0017 constr: 0.0000 atom: 26 charge: 0.3966 magn: -0.0001 constr: 0.0000 atom: 27 charge: 0.4262 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.3940 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6157 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5863 magn: 0.6248 constr: 0.0000 atom: 31 charge: 3.4968 magn: 0.0642 constr: 0.0000 atom: 32 charge: 3.4947 magn: 0.0640 constr: 0.0000 atom: 33 charge: 0.6321 magn: 0.0013 constr: 0.0000 atom: 34 charge: 0.3730 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6454 magn: 0.0018 constr: 0.0000 atom: 36 charge: 0.4294 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.3904 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4047 magn: 0.0004 constr: 0.0000 atom: 39 charge: 0.6178 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6408 magn: 0.0017 constr: 0.0000 atom: 41 charge: 0.3958 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4258 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.3933 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6174 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.4968 magn: 0.0642 constr: 0.0000 atom: 46 charge: 3.4947 magn: 0.0640 constr: 0.0000 atom: 47 charge: 0.6321 magn: 0.0013 constr: 0.0000 atom: 48 charge: 0.3730 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6454 magn: 0.0018 constr: 0.0000 atom: 50 charge: 0.4294 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.3904 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4047 magn: 0.0004 constr: 0.0000 atom: 53 charge: 0.6178 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6408 magn: 0.0017 constr: 0.0000 atom: 55 charge: 0.3958 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4258 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.3933 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6174 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 11827.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1565 0.3563 0.1470 ( 53262 PWs) bands (ev): -20.2851 -20.2826 -20.1328 -20.1306 -19.8987 -19.8967 -19.8118 -19.8098 -13.8346 -13.8154 -13.7563 -13.7286 -12.8541 -12.8016 -12.7833 -12.7596 -11.7015 -11.6226 -11.5964 -11.5928 -8.8607 -8.7900 -8.7023 -8.6866 -7.9960 -7.9605 -6.9934 -6.9549 -6.6639 -6.6532 -6.6298 -6.6233 -6.1643 -6.1365 -6.0439 -6.0202 -5.5295 -5.4705 -5.1152 -5.0813 -5.0415 -4.9861 -4.7575 -4.6981 -4.6704 -4.5916 -4.4672 -4.4429 -4.3967 -4.3684 -4.2604 -4.2250 -4.1430 -4.0779 -3.8912 -3.8014 -3.7706 -3.7246 -3.7112 -3.5731 -3.4451 -3.4086 -3.3113 -3.2834 -3.2111 -3.1886 -2.8540 -2.8404 -2.8020 -2.7959 -2.6604 -2.6332 -1.7688 -1.7658 -1.6922 -1.6878 -1.5534 -1.5482 -1.5066 -1.4958 -1.1435 -1.1274 -0.8255 -0.7260 -0.3748 -0.3717 0.0696 0.0772 0.5074 0.5149 k = 0.1668 0.3565-0.4276 ( 53271 PWs) bands (ev): -20.2847 -20.2830 -20.1328 -20.1305 -19.8986 -19.8968 -19.8118 -19.8099 -13.8370 -13.8133 -13.7522 -13.7325 -12.8335 -12.8205 -12.7889 -12.7569 -11.6776 -11.6329 -11.6113 -11.5908 -8.8361 -8.7915 -8.7233 -8.6908 -7.9837 -7.9701 -6.9939 -6.9558 -6.6612 -6.6571 -6.6291 -6.6225 -6.1626 -6.1311 -6.0449 -6.0285 -5.5350 -5.4623 -5.0992 -5.0859 -5.0253 -5.0179 -4.7435 -4.7161 -4.6314 -4.5845 -4.4836 -4.4729 -4.3974 -4.3682 -4.2496 -4.1903 -4.1470 -4.1239 -3.8900 -3.8329 -3.7541 -3.7375 -3.6375 -3.6094 -3.4478 -3.3973 -3.3097 -3.2903 -3.2012 -3.1994 -2.8510 -2.8381 -2.8049 -2.8026 -2.6526 -2.6338 -1.7692 -1.7673 -1.6919 -1.6889 -1.5580 -1.5483 -1.5049 -1.4953 -1.1383 -1.1337 -0.8039 -0.7438 -0.3759 -0.3673 0.0660 0.0780 0.5042 0.5163 k = 0.1617 0.3564-0.1403 ( 53240 PWs) bands (ev): -20.2850 -20.2827 -20.1329 -20.1305 -19.8985 -19.8969 -19.8118 -19.8098 -13.8427 -13.7874 -13.7832 -13.7217 -12.8482 -12.7988 -12.7835 -12.7693 -11.6801 -11.6296 -11.6094 -11.5935 -8.8369 -8.7920 -8.7104 -8.7024 -8.0011 -7.9526 -7.0122 -6.9357 -6.6646 -6.6516 -6.6334 -6.6207 -6.1560 -6.1368 -6.0560 -6.0180 -5.5592 -5.4204 -5.1438 -5.1197 -5.0172 -4.9324 -4.7863 -4.7231 -4.6690 -4.5570 -4.4707 -4.4672 -4.3754 -4.3743 -4.2446 -4.2168 -4.1629 -4.0852 -3.8900 -3.8283 -3.7651 -3.7273 -3.6778 -3.5776 -3.4393 -3.4176 -3.3074 -3.2864 -3.2116 -3.1875 -2.8534 -2.8409 -2.8038 -2.7988 -2.6555 -2.6349 -1.7698 -1.7649 -1.6936 -1.6864 -1.5501 -1.5489 -1.5074 -1.4977 -1.1431 -1.1302 -0.7939 -0.7540 -0.3760 -0.3711 0.0650 0.0834 0.5051 0.5152 k = 0.1563-1.0691 0.1473 ( 53194 PWs) bands (ev): -20.2361 -20.2340 -20.1678 -20.1660 -19.8571 -19.8553 -19.8435 -19.8419 -13.8671 -13.8666 -13.7551 -13.7547 -12.8496 -12.8492 -12.7879 -12.7877 -11.6258 -11.6250 -11.5904 -11.5897 -8.7757 -8.7756 -8.6826 -8.6823 -7.9032 -7.9032 -6.9222 -6.9213 -6.6481 -6.6470 -6.5823 -6.5822 -6.2064 -6.2053 -6.0858 -6.0851 -5.6506 -5.6502 -5.2624 -5.2619 -5.1777 -5.1771 -4.9620 -4.9611 -4.6641 -4.6637 -4.5144 -4.5133 -4.4429 -4.4419 -4.2983 -4.2975 -4.0957 -4.0951 -3.8336 -3.8327 -3.8128 -3.8115 -3.6553 -3.6549 -3.2871 -3.2862 -3.2396 -3.2383 -3.0678 -3.0671 -2.7804 -2.7796 -2.6825 -2.6821 -2.5628 -2.5611 -1.8179 -1.8178 -1.6707 -1.6701 -1.5322 -1.5315 -1.4596 -1.4594 -1.0554 -1.0544 -0.7223 -0.7222 -0.1057 -0.1051 0.0974 0.0983 0.5229 0.5236 k = 0.1666-1.0689-0.4272 ( 53170 PWs) bands (ev): -20.2361 -20.2340 -20.1678 -20.1660 -19.8571 -19.8553 -19.8435 -19.8419 -13.8672 -13.8668 -13.7549 -13.7546 -12.8477 -12.8473 -12.7899 -12.7897 -11.6236 -11.6227 -11.5926 -11.5918 -8.7740 -8.7737 -8.6844 -8.6841 -7.9051 -7.9050 -6.9166 -6.9156 -6.6484 -6.6473 -6.5819 -6.5817 -6.1971 -6.1958 -6.1010 -6.1000 -5.6427 -5.6423 -5.2682 -5.2675 -5.1996 -5.1994 -4.9543 -4.9533 -4.6512 -4.6505 -4.5267 -4.5250 -4.4234 -4.4227 -4.2567 -4.2557 -4.1454 -4.1447 -3.8419 -3.8412 -3.8145 -3.8136 -3.6405 -3.6397 -3.2841 -3.2832 -3.2522 -3.2512 -3.0654 -3.0640 -2.7815 -2.7806 -2.6559 -2.6556 -2.5843 -2.5823 -1.8189 -1.8187 -1.6707 -1.6701 -1.5325 -1.5319 -1.4582 -1.4580 -1.0550 -1.0540 -0.7234 -0.7232 -0.1037 -0.1033 0.0927 0.0937 0.5253 0.5261 k = 0.1615-1.0690-0.1399 ( 53228 PWs) bands (ev): -20.2361 -20.2340 -20.1678 -20.1660 -19.8571 -19.8553 -19.8435 -19.8419 -13.8670 -13.8665 -13.7552 -13.7549 -12.8482 -12.8478 -12.7894 -12.7892 -11.6242 -11.6233 -11.5921 -11.5913 -8.7751 -8.7749 -8.6834 -8.6831 -7.9033 -7.9032 -6.9211 -6.9202 -6.6482 -6.6471 -6.5822 -6.5821 -6.1989 -6.1978 -6.0957 -6.0948 -5.6564 -5.6559 -5.2519 -5.2516 -5.1765 -5.1759 -4.9624 -4.9613 -4.6784 -4.6779 -4.5071 -4.5056 -4.4406 -4.4403 -4.2684 -4.2675 -4.1375 -4.1370 -3.8229 -3.8215 -3.8049 -3.8041 -3.6610 -3.6603 -3.2759 -3.2749 -3.2562 -3.2552 -3.0671 -3.0661 -2.7803 -2.7794 -2.6627 -2.6626 -2.5792 -2.5772 -1.8166 -1.8165 -1.6706 -1.6700 -1.5331 -1.5324 -1.4596 -1.4594 -1.0552 -1.0542 -0.7220 -0.7220 -0.1077 -0.1074 0.0991 0.0998 0.5235 0.5241 k =-0.4797 0.3563 0.1332 ( 53219 PWs) bands (ev): -20.2847 -20.2830 -20.1328 -20.1305 -19.8986 -19.8968 -19.8118 -19.8099 -13.8367 -13.8128 -13.7528 -13.7329 -12.8405 -12.8254 -12.7798 -12.7524 -11.6564 -11.6352 -11.6192 -11.6047 -8.8523 -8.7945 -8.7028 -8.6865 -7.9838 -7.9695 -6.9948 -6.9570 -6.6596 -6.6574 -6.6307 -6.6244 -6.1576 -6.1261 -6.0464 -6.0381 -5.5336 -5.4584 -5.1171 -5.0833 -5.0347 -4.9895 -4.7713 -4.7352 -4.6408 -4.5950 -4.4616 -4.4374 -4.3832 -4.3716 -4.2576 -4.2190 -4.1672 -4.0898 -3.8362 -3.8144 -3.7528 -3.7426 -3.6663 -3.6352 -3.4437 -3.4081 -3.3127 -3.2950 -3.1989 -3.1929 -2.8509 -2.8464 -2.8016 -2.7986 -2.6481 -2.6277 -1.7681 -1.7663 -1.6922 -1.6893 -1.5507 -1.5483 -1.5020 -1.5005 -1.1380 -1.1337 -0.8117 -0.7521 -0.3782 -0.3692 0.0671 0.0799 0.5082 0.5190 k =-0.4694 0.3564-0.4413 ( 53244 PWs) bands (ev): -20.2847 -20.2829 -20.1329 -20.1304 -19.8989 -19.8965 -19.8118 -19.8099 -13.8457 -13.7849 -13.7787 -13.7257 -12.8472 -12.8152 -12.7957 -12.7391 -11.6737 -11.6512 -11.5976 -11.5935 -8.8819 -8.7747 -8.6897 -8.6881 -7.9904 -7.9626 -7.0155 -6.9399 -6.6603 -6.6566 -6.6336 -6.6214 -6.1730 -6.1105 -6.0497 -6.0335 -5.5621 -5.4042 -5.1585 -5.1072 -4.9953 -4.9891 -4.7730 -4.7612 -4.6339 -4.5550 -4.4497 -4.4468 -4.3967 -4.3875 -4.2634 -4.2013 -4.1997 -4.0499 -3.8326 -3.8169 -3.7497 -3.7491 -3.6913 -3.6213 -3.4569 -3.3891 -3.3215 -3.2925 -3.1963 -3.1945 -2.8453 -2.8433 -2.8040 -2.8024 -2.6576 -2.6178 -1.7698 -1.7662 -1.6937 -1.6879 -1.5568 -1.5518 -1.4990 -1.4960 -1.1384 -1.1303 -0.8432 -0.7236 -0.3800 -0.3643 0.0612 0.0835 0.5029 0.5242 k =-0.4799-1.0692 0.1336 ( 53184 PWs) bands (ev): -20.2361 -20.2340 -20.1678 -20.1660 -19.8571 -19.8552 -19.8435 -19.8419 -13.8685 -13.8681 -13.7536 -13.7532 -12.8412 -12.8408 -12.7968 -12.7965 -11.6133 -11.6126 -11.6025 -11.6019 -8.7557 -8.7557 -8.7037 -8.7032 -7.9063 -7.9063 -6.9167 -6.9159 -6.6460 -6.6448 -6.5820 -6.5819 -6.2082 -6.2069 -6.0839 -6.0829 -5.6478 -5.6474 -5.2700 -5.2692 -5.1679 -5.1674 -4.9885 -4.9876 -4.6134 -4.6130 -4.5506 -4.5489 -4.4449 -4.4441 -4.2525 -4.2515 -4.1479 -4.1471 -3.8438 -3.8425 -3.8134 -3.8121 -3.6461 -3.6457 -3.2632 -3.2620 -3.2328 -3.2315 -3.0841 -3.0833 -2.7808 -2.7799 -2.6664 -2.6660 -2.5855 -2.5834 -1.8163 -1.8163 -1.6699 -1.6692 -1.5342 -1.5335 -1.4604 -1.4601 -1.0547 -1.0536 -0.7146 -0.7145 -0.1049 -0.1043 0.0991 0.0999 0.5183 0.5190 k =-0.4696-1.0690-0.4410 ( 53192 PWs) bands (ev): -20.2361 -20.2340 -20.1678 -20.1660 -19.8571 -19.8552 -19.8435 -19.8419 -13.8688 -13.8684 -13.7532 -13.7529 -12.8425 -12.8421 -12.7954 -12.7952 -11.6160 -11.6156 -11.5996 -11.5993 -8.7550 -8.7550 -8.7040 -8.7037 -7.9083 -7.9083 -6.9116 -6.9107 -6.6463 -6.6452 -6.5817 -6.5815 -6.2130 -6.2118 -6.0795 -6.0786 -5.6502 -5.6497 -5.2654 -5.2649 -5.1966 -5.1965 -4.9562 -4.9554 -4.6397 -4.6393 -4.5392 -4.5373 -4.4306 -4.4305 -4.2840 -4.2830 -4.1056 -4.1047 -3.8749 -3.8743 -3.8106 -3.8095 -3.6348 -3.6347 -3.2780 -3.2774 -3.2191 -3.2173 -3.0785 -3.0777 -2.7815 -2.7807 -2.6828 -2.6827 -2.5717 -2.5699 -1.8176 -1.8176 -1.6707 -1.6700 -1.5366 -1.5359 -1.4567 -1.4566 -1.0552 -1.0542 -0.7143 -0.7143 -0.1052 -0.1049 0.0974 0.0981 0.5190 0.5197 k =-0.1564 0.3564-0.1472 ( 53262 PWs) bands (ev): -20.2851 -20.2826 -20.1328 -20.1306 -19.8987 -19.8967 -19.8119 -19.8098 -13.8344 -13.8157 -13.7561 -13.7286 -12.8542 -12.8012 -12.7837 -12.7595 -11.7015 -11.6225 -11.5965 -11.5927 -8.8607 -8.7900 -8.7026 -8.6864 -7.9962 -7.9603 -6.9934 -6.9549 -6.6638 -6.6533 -6.6296 -6.6234 -6.1647 -6.1360 -6.0438 -6.0205 -5.5295 -5.4703 -5.1172 -5.0796 -5.0415 -4.9861 -4.7578 -4.6981 -4.6703 -4.5918 -4.4677 -4.4424 -4.3971 -4.3676 -4.2607 -4.2241 -4.1436 -4.0777 -3.8909 -3.8019 -3.7705 -3.7243 -3.7113 -3.5734 -3.4453 -3.4084 -3.3118 -3.2829 -3.2111 -3.1886 -2.8539 -2.8403 -2.8031 -2.7951 -2.6604 -2.6334 -1.7692 -1.7654 -1.6921 -1.6880 -1.5528 -1.5489 -1.5061 -1.4962 -1.1435 -1.1274 -0.8254 -0.7261 -0.3749 -0.3716 0.0692 0.0777 0.5064 0.5160 k =-0.1667 0.3562 0.4274 ( 53271 PWs) bands (ev): -20.2848 -20.2830 -20.1328 -20.1305 -19.8986 -19.8968 -19.8118 -19.8099 -13.8370 -13.8133 -13.7523 -13.7324 -12.8336 -12.8203 -12.7890 -12.7569 -11.6776 -11.6327 -11.6115 -11.5907 -8.8359 -8.7917 -8.7237 -8.6905 -7.9841 -7.9698 -6.9935 -6.9562 -6.6602 -6.6583 -6.6288 -6.6227 -6.1630 -6.1307 -6.0444 -6.0291 -5.5349 -5.4625 -5.0991 -5.0855 -5.0253 -5.0186 -4.7441 -4.7159 -4.6312 -4.5843 -4.4840 -4.4715 -4.3978 -4.3687 -4.2499 -4.1893 -4.1474 -4.1240 -3.8898 -3.8332 -3.7546 -3.7367 -3.6374 -3.6098 -3.4482 -3.3971 -3.3101 -3.2897 -3.2026 -3.1978 -2.8502 -2.8390 -2.8039 -2.8036 -2.6528 -2.6337 -1.7699 -1.7666 -1.6920 -1.6889 -1.5572 -1.5492 -1.5038 -1.4961 -1.1386 -1.1334 -0.8039 -0.7439 -0.3757 -0.3674 0.0662 0.0778 0.5034 0.5171 k =-0.1616 0.3563 0.1401 ( 53240 PWs) bands (ev): -20.2850 -20.2827 -20.1328 -20.1305 -19.8985 -19.8969 -19.8119 -19.8098 -13.8427 -13.7874 -13.7832 -13.7217 -12.8482 -12.7987 -12.7835 -12.7692 -11.6801 -11.6297 -11.6090 -11.5937 -8.8369 -8.7921 -8.7107 -8.7021 -8.0012 -7.9525 -7.0119 -6.9360 -6.6644 -6.6518 -6.6333 -6.6207 -6.1565 -6.1364 -6.0556 -6.0182 -5.5592 -5.4204 -5.1451 -5.1181 -5.0172 -4.9327 -4.7865 -4.7237 -4.6688 -4.5572 -4.4699 -4.4668 -4.3768 -4.3736 -4.2445 -4.2166 -4.1629 -4.0851 -3.8897 -3.8284 -3.7650 -3.7276 -3.6779 -3.5776 -3.4396 -3.4174 -3.3086 -3.2852 -3.2110 -3.1879 -2.8537 -2.8404 -2.8046 -2.7982 -2.6552 -2.6352 -1.7701 -1.7647 -1.6935 -1.6864 -1.5500 -1.5490 -1.5074 -1.4977 -1.1433 -1.1302 -0.7939 -0.7540 -0.3762 -0.3708 0.0650 0.0835 0.5047 0.5157 k = 0.4798 0.3565-0.1334 ( 53219 PWs) bands (ev): -20.2847 -20.2830 -20.1328 -20.1305 -19.8986 -19.8968 -19.8118 -19.8099 -13.8367 -13.8128 -13.7529 -13.7328 -12.8408 -12.8251 -12.7800 -12.7523 -11.6564 -11.6354 -11.6190 -11.6047 -8.8524 -8.7943 -8.7026 -8.6868 -7.9836 -7.9697 -6.9950 -6.9568 -6.6597 -6.6574 -6.6305 -6.6245 -6.1575 -6.1260 -6.0469 -6.0378 -5.5335 -5.4586 -5.1153 -5.0851 -5.0356 -4.9885 -4.7710 -4.7354 -4.6411 -4.5950 -4.4621 -4.4373 -4.3825 -4.3717 -4.2572 -4.2195 -4.1669 -4.0898 -3.8362 -3.8145 -3.7522 -3.7433 -3.6661 -3.6353 -3.4439 -3.4079 -3.3122 -3.2956 -3.1973 -3.1943 -2.8517 -2.8456 -2.8027 -2.7977 -2.6480 -2.6279 -1.7685 -1.7659 -1.6922 -1.6893 -1.5510 -1.5478 -1.5027 -1.5000 -1.1378 -1.1339 -0.8116 -0.7522 -0.3779 -0.3694 0.0673 0.0797 0.5077 0.5195 ------ SPIN DOWN ---------- k = 0.1565 0.3563 0.1470 ( 53262 PWs) bands (ev): -20.1704 -20.1679 -20.0196 -20.0174 -19.7791 -19.7770 -19.6865 -19.6845 -13.8057 -13.7868 -13.7279 -13.7001 -12.8232 -12.7719 -12.7499 -12.7274 -11.6858 -11.6066 -11.5803 -11.5762 -8.8392 -8.7661 -8.6672 -8.6515 -7.8874 -7.8506 -6.9176 -6.8777 -6.5532 -6.5443 -6.2498 -6.2369 -6.1200 -6.0913 -6.0065 -5.9855 -5.5132 -5.4539 -5.0954 -5.0628 -5.0297 -4.9663 -4.7385 -4.6783 -4.6225 -4.5592 -4.3784 -4.3577 -4.3433 -4.3165 -4.2341 -4.2048 -4.1238 -4.0621 -3.7484 -3.7238 -3.6805 -3.6751 -3.6438 -3.5352 -3.3833 -3.3374 -3.2728 -3.2433 -3.0885 -3.0531 -2.8030 -2.7822 -2.5330 -2.5260 -1.3992 -1.3886 -1.3280 -1.3193 -1.3066 -1.2964 -1.2475 -1.2440 -1.0544 -1.0502 -0.8456 -0.8368 -0.6141 -0.5191 -0.2585 -0.2556 0.1878 0.1949 2.1608 2.1652 k = 0.1668 0.3565-0.4276 ( 53271 PWs) bands (ev): -20.1700 -20.1683 -20.0197 -20.0174 -19.7790 -19.7772 -19.6865 -19.6845 -13.8083 -13.7845 -13.7238 -13.7041 -12.8037 -12.7883 -12.7570 -12.7246 -11.6618 -11.6166 -11.5953 -11.5745 -8.8156 -8.7701 -8.6856 -8.6546 -7.8749 -7.8606 -6.9183 -6.8784 -6.5509 -6.5475 -6.2464 -6.2384 -6.1149 -6.0875 -6.0089 -5.9943 -5.5187 -5.4454 -5.0856 -5.0655 -5.0075 -5.0012 -4.7205 -4.7016 -4.5910 -4.5520 -4.3959 -4.3859 -4.3337 -4.3077 -4.2308 -4.1727 -4.1338 -4.1100 -3.7505 -3.7049 -3.6940 -3.6746 -3.5993 -3.5588 -3.3919 -3.3439 -3.2643 -3.2395 -3.0759 -3.0668 -2.7967 -2.7859 -2.5304 -2.5290 -1.3964 -1.3902 -1.3259 -1.3237 -1.3039 -1.3005 -1.2495 -1.2437 -1.0543 -1.0491 -0.8436 -0.8404 -0.5941 -0.5359 -0.2604 -0.2528 0.1848 0.1958 2.1573 2.1678 k = 0.1617 0.3564-0.1403 ( 53240 PWs) bands (ev): -20.1704 -20.1680 -20.0197 -20.0174 -19.7789 -19.7773 -19.6865 -19.6845 -13.8138 -13.7584 -13.7551 -13.6933 -12.8174 -12.7673 -12.7535 -12.7355 -11.6642 -11.6134 -11.5934 -11.5772 -8.8152 -8.7715 -8.6738 -8.6654 -7.8929 -7.8424 -6.9374 -6.8575 -6.5544 -6.5427 -6.2559 -6.2341 -6.1050 -6.0903 -6.0215 -5.9854 -5.5433 -5.4037 -5.1284 -5.0948 -5.0052 -4.9144 -4.7705 -4.7018 -4.6217 -4.5271 -4.3938 -4.3680 -4.3249 -4.3102 -4.2253 -4.1964 -4.1452 -4.0737 -3.7385 -3.7257 -3.6986 -3.6709 -3.6123 -3.5487 -3.3764 -3.3545 -3.2672 -3.2427 -3.0838 -3.0574 -2.7999 -2.7841 -2.5330 -2.5270 -1.3984 -1.3871 -1.3278 -1.3213 -1.3061 -1.2952 -1.2481 -1.2450 -1.0529 -1.0519 -0.8461 -0.8383 -0.5837 -0.5469 -0.2592 -0.2552 0.1825 0.2003 2.1587 2.1665 k = 0.1563-1.0691 0.1473 ( 53194 PWs) bands (ev): -20.1201 -20.1181 -20.0554 -20.0536 -19.7368 -19.7349 -19.7185 -19.7169 -13.8390 -13.8385 -13.7271 -13.7268 -12.8213 -12.8209 -12.7538 -12.7535 -11.6100 -11.6092 -11.5741 -11.5734 -8.7556 -8.7555 -8.6459 -8.6456 -7.7913 -7.7912 -6.8433 -6.8425 -6.4996 -6.4994 -6.2303 -6.2295 -6.1632 -6.1619 -6.0514 -6.0507 -5.6363 -5.6359 -5.2457 -5.2452 -5.1551 -5.1546 -4.9380 -4.9371 -4.6233 -4.6228 -4.4142 -4.4135 -4.3936 -4.3921 -4.2851 -4.2844 -4.0837 -4.0831 -3.7750 -3.7734 -3.6999 -3.6995 -3.5944 -3.5938 -3.2533 -3.2528 -3.1763 -3.1749 -2.9555 -2.9547 -2.5461 -2.5439 -2.4999 -2.4989 -1.3837 -1.3821 -1.3672 -1.3658 -1.2741 -1.2738 -1.2341 -1.2338 -1.0289 -1.0281 -0.6690 -0.6678 -0.5153 -0.5153 -0.0745 -0.0739 0.2496 0.2504 2.1666 2.1676 k = 0.1666-1.0689-0.4272 ( 53170 PWs) bands (ev): -20.1201 -20.1181 -20.0554 -20.0536 -19.7368 -19.7349 -19.7185 -19.7169 -13.8391 -13.8386 -13.7270 -13.7267 -12.8194 -12.8190 -12.7557 -12.7555 -11.6078 -11.6069 -11.5763 -11.5755 -8.7540 -8.7538 -8.6475 -8.6473 -7.7933 -7.7932 -6.8374 -6.8365 -6.4991 -6.4989 -6.2306 -6.2297 -6.1526 -6.1512 -6.0686 -6.0676 -5.6302 -5.6297 -5.2518 -5.2511 -5.1717 -5.1715 -4.9305 -4.9295 -4.6200 -4.6193 -4.4238 -4.4217 -4.3694 -4.3690 -4.2434 -4.2424 -4.1352 -4.1346 -3.7796 -3.7780 -3.6809 -3.6809 -3.6052 -3.6046 -3.2456 -3.2451 -3.1929 -3.1913 -2.9470 -2.9461 -2.5464 -2.5442 -2.4998 -2.4989 -1.4012 -1.3995 -1.3494 -1.3481 -1.2751 -1.2748 -1.2337 -1.2335 -1.0286 -1.0277 -0.6684 -0.6672 -0.5164 -0.5163 -0.0730 -0.0724 0.2472 0.2480 2.1675 2.1685 k = 0.1615-1.0690-0.1399 ( 53228 PWs) bands (ev): -20.1201 -20.1181 -20.0554 -20.0536 -19.7368 -19.7349 -19.7185 -19.7169 -13.8389 -13.8384 -13.7273 -13.7270 -12.8199 -12.8195 -12.7552 -12.7550 -11.6083 -11.6074 -11.5757 -11.5750 -8.7551 -8.7550 -8.6466 -8.6463 -7.7914 -7.7913 -6.8422 -6.8414 -6.4995 -6.4993 -6.2301 -6.2292 -6.1542 -6.1529 -6.0632 -6.0623 -5.6425 -5.6421 -5.2349 -5.2346 -5.1558 -5.1551 -4.9365 -4.9355 -4.6325 -4.6318 -4.4243 -4.4223 -4.3785 -4.3774 -4.2555 -4.2546 -4.1260 -4.1255 -3.7734 -3.7718 -3.6647 -3.6642 -3.6191 -3.6185 -3.2488 -3.2484 -3.1841 -3.1824 -2.9528 -2.9520 -2.5457 -2.5435 -2.4997 -2.4987 -1.3932 -1.3916 -1.3557 -1.3543 -1.2767 -1.2764 -1.2340 -1.2337 -1.0289 -1.0280 -0.6690 -0.6678 -0.5146 -0.5145 -0.0756 -0.0752 0.2502 0.2508 2.1673 2.1683 k =-0.4797 0.3563 0.1332 ( 53219 PWs) bands (ev): -20.1700 -20.1683 -20.0197 -20.0174 -19.7790 -19.7772 -19.6864 -19.6845 -13.8080 -13.7840 -13.7243 -13.7045 -12.8106 -12.7939 -12.7475 -12.7199 -11.6402 -11.6195 -11.6028 -11.5887 -8.8305 -8.7737 -8.6652 -8.6507 -7.8750 -7.8600 -6.9191 -6.8795 -6.5506 -6.5473 -6.2488 -6.2407 -6.1112 -6.0814 -6.0112 -6.0038 -5.5170 -5.4409 -5.1027 -5.0651 -5.0126 -4.9711 -4.7410 -4.7191 -4.6010 -4.5576 -4.3783 -4.3524 -4.3261 -4.3132 -4.2377 -4.1989 -4.1523 -4.0762 -3.7154 -3.6963 -3.6716 -3.6576 -3.6198 -3.5994 -3.3859 -3.3515 -3.2727 -3.2550 -3.0718 -3.0642 -2.7943 -2.7896 -2.5284 -2.5274 -1.3897 -1.3884 -1.3278 -1.3254 -1.2993 -1.2973 -1.2492 -1.2440 -1.0539 -1.0486 -0.8434 -0.8397 -0.6013 -0.5444 -0.2610 -0.2535 0.1864 0.1977 2.1575 2.1684 k =-0.4694 0.3564-0.4413 ( 53244 PWs) bands (ev): -20.1700 -20.1683 -20.0198 -20.0173 -19.7793 -19.7769 -19.6864 -19.6845 -13.8171 -13.7558 -13.7504 -13.6974 -12.8180 -12.7819 -12.7644 -12.7066 -11.6576 -11.6357 -11.5811 -11.5773 -8.8601 -8.7530 -8.6531 -8.6523 -7.8819 -7.8527 -6.9408 -6.8616 -6.5524 -6.5463 -6.2507 -6.2385 -6.1235 -6.0658 -6.0146 -6.0008 -5.5462 -5.3865 -5.1438 -5.0854 -4.9812 -4.9671 -4.7470 -4.7365 -4.5977 -4.5264 -4.3620 -4.3450 -4.3412 -4.3400 -4.2400 -4.1860 -4.1848 -4.0338 -3.7129 -3.7112 -3.6771 -3.6755 -3.6152 -3.5839 -3.3990 -3.3338 -3.2785 -3.2504 -3.0757 -3.0607 -2.7966 -2.7868 -2.5285 -2.5267 -1.3909 -1.3909 -1.3271 -1.3238 -1.3027 -1.2991 -1.2511 -1.2399 -1.0558 -1.0454 -0.8436 -0.8388 -0.6296 -0.5163 -0.2637 -0.2500 0.1806 0.2019 2.1524 2.1740 k =-0.4799-1.0692 0.1336 ( 53184 PWs) bands (ev): -20.1202 -20.1181 -20.0554 -20.0536 -19.7367 -19.7349 -19.7185 -19.7169 -13.8404 -13.8400 -13.7256 -13.7253 -12.8129 -12.8124 -12.7627 -12.7625 -11.5973 -11.5967 -11.5863 -11.5857 -8.7358 -8.7358 -8.6668 -8.6664 -7.7944 -7.7943 -6.8382 -6.8373 -6.4993 -6.4990 -6.2253 -6.2246 -6.1632 -6.1617 -6.0514 -6.0504 -5.6349 -5.6345 -5.2542 -5.2535 -5.1479 -5.1474 -4.9642 -4.9635 -4.5816 -4.5812 -4.4529 -4.4509 -4.3835 -4.3824 -4.2351 -4.2340 -4.1363 -4.1355 -3.7796 -3.7780 -3.6944 -3.6939 -3.6104 -3.6100 -3.2261 -3.2255 -3.1634 -3.1617 -2.9709 -2.9701 -2.5462 -2.5440 -2.4989 -2.4980 -1.3892 -1.3876 -1.3666 -1.3651 -1.2772 -1.2769 -1.2339 -1.2336 -1.0296 -1.0287 -0.6683 -0.6671 -0.5087 -0.5086 -0.0737 -0.0730 0.2501 0.2508 2.1665 2.1675 k =-0.4696-1.0690-0.4410 ( 53192 PWs) bands (ev): -20.1202 -20.1181 -20.0554 -20.0536 -19.7367 -19.7349 -19.7185 -19.7169 -13.8407 -13.8403 -13.7253 -13.7250 -12.8140 -12.8136 -12.7615 -12.7613 -11.6001 -11.5997 -11.5833 -11.5830 -8.7350 -8.7349 -8.6673 -8.6670 -7.7964 -7.7963 -6.8325 -6.8317 -6.4990 -6.4989 -6.2265 -6.2259 -6.1691 -6.1675 -6.0457 -6.0447 -5.6373 -5.6368 -5.2502 -5.2498 -5.1766 -5.1764 -4.9291 -4.9283 -4.6062 -4.6059 -4.4380 -4.4356 -4.3769 -4.3766 -4.2694 -4.2683 -4.0940 -4.0931 -3.7795 -3.7782 -3.7272 -3.7268 -3.5909 -3.5909 -3.2351 -3.2345 -3.1571 -3.1556 -2.9681 -2.9674 -2.5501 -2.5478 -2.4962 -2.4953 -1.3806 -1.3805 -1.3759 -1.3757 -1.2740 -1.2738 -1.2353 -1.2350 -1.0297 -1.0288 -0.6686 -0.6673 -0.5078 -0.5077 -0.0733 -0.0730 0.2484 0.2490 2.1661 2.1670 k =-0.1564 0.3564-0.1472 ( 53262 PWs) bands (ev): -20.1704 -20.1679 -20.0196 -20.0175 -19.7791 -19.7770 -19.6865 -19.6845 -13.8055 -13.7871 -13.7277 -13.7002 -12.8233 -12.7714 -12.7503 -12.7273 -11.6858 -11.6065 -11.5804 -11.5761 -8.8391 -8.7662 -8.6675 -8.6512 -7.8876 -7.8504 -6.9177 -6.8776 -6.5530 -6.5445 -6.2499 -6.2366 -6.1205 -6.0907 -6.0064 -5.9858 -5.5132 -5.4538 -5.0973 -5.0613 -5.0296 -4.9663 -4.7387 -4.6784 -4.6224 -4.5594 -4.3789 -4.3573 -4.3435 -4.3157 -4.2343 -4.2041 -4.1244 -4.0618 -3.7483 -3.7238 -3.6797 -3.6760 -3.6439 -3.5353 -3.3835 -3.3374 -3.2734 -3.2427 -3.0886 -3.0529 -2.8027 -2.7826 -2.5331 -2.5259 -1.3992 -1.3884 -1.3280 -1.3195 -1.3061 -1.2969 -1.2476 -1.2438 -1.0547 -1.0499 -0.8457 -0.8367 -0.6140 -0.5192 -0.2586 -0.2554 0.1875 0.1951 2.1597 2.1664 k =-0.1667 0.3562 0.4274 ( 53271 PWs) bands (ev): -20.1701 -20.1683 -20.0197 -20.0174 -19.7790 -19.7772 -19.6865 -19.6845 -13.8083 -13.7845 -13.7238 -13.7041 -12.8039 -12.7880 -12.7571 -12.7246 -11.6618 -11.6164 -11.5955 -11.5745 -8.8153 -8.7703 -8.6860 -8.6542 -7.8752 -7.8603 -6.9179 -6.8788 -6.5507 -6.5476 -6.2456 -6.2392 -6.1152 -6.0871 -6.0084 -5.9949 -5.5187 -5.4455 -5.0854 -5.0650 -5.0068 -5.0026 -4.7210 -4.7015 -4.5908 -4.5519 -4.3964 -4.3848 -4.3336 -4.3084 -4.2309 -4.1718 -4.1342 -4.1102 -3.7503 -3.7049 -3.6937 -3.6747 -3.5994 -3.5589 -3.3922 -3.3439 -3.2653 -3.2383 -3.0760 -3.0666 -2.7959 -2.7868 -2.5307 -2.5287 -1.3962 -1.3903 -1.3266 -1.3230 -1.3031 -1.3015 -1.2494 -1.2437 -1.0544 -1.0490 -0.8447 -0.8393 -0.5941 -0.5360 -0.2602 -0.2528 0.1851 0.1956 2.1569 2.1683 k =-0.1616 0.3563 0.1401 ( 53240 PWs) bands (ev): -20.1704 -20.1680 -20.0197 -20.0174 -19.7789 -19.7773 -19.6865 -19.6845 -13.8138 -13.7584 -13.7551 -13.6933 -12.8174 -12.7672 -12.7536 -12.7354 -11.6643 -11.6135 -11.5930 -11.5774 -8.8152 -8.7715 -8.6741 -8.6651 -7.8929 -7.8423 -6.9372 -6.8578 -6.5543 -6.5427 -6.2555 -6.2346 -6.1052 -6.0901 -6.0211 -5.9857 -5.5432 -5.4036 -5.1295 -5.0935 -5.0051 -4.9147 -4.7705 -4.7024 -4.6217 -4.5273 -4.3939 -4.3669 -4.3243 -4.3114 -4.2249 -4.1964 -4.1453 -4.0736 -3.7382 -3.7252 -3.6993 -3.6707 -3.6126 -3.5487 -3.3767 -3.3544 -3.2684 -3.2415 -3.0838 -3.0574 -2.7995 -2.7845 -2.5332 -2.5268 -1.3981 -1.3872 -1.3277 -1.3218 -1.3058 -1.2954 -1.2482 -1.2448 -1.0535 -1.0514 -0.8467 -0.8378 -0.5836 -0.5470 -0.2592 -0.2552 0.1825 0.2003 2.1584 2.1668 k = 0.4798 0.3565-0.1334 ( 53219 PWs) bands (ev): -20.1700 -20.1683 -20.0197 -20.0174 -19.7790 -19.7772 -19.6864 -19.6845 -13.8080 -13.7840 -13.7244 -13.7044 -12.8109 -12.7935 -12.7477 -12.7199 -11.6402 -11.6196 -11.6027 -11.5887 -8.8307 -8.7735 -8.6650 -8.6509 -7.8748 -7.8602 -6.9193 -6.8793 -6.5505 -6.5474 -6.2493 -6.2401 -6.1114 -6.0812 -6.0118 -6.0033 -5.5170 -5.4411 -5.1011 -5.0666 -5.0135 -4.9702 -4.7408 -4.7192 -4.6013 -4.5575 -4.3782 -4.3527 -4.3259 -4.3130 -4.2373 -4.1995 -4.1521 -4.0762 -3.7156 -3.6969 -3.6715 -3.6570 -3.6200 -3.5994 -3.3859 -3.3515 -3.2719 -3.2558 -3.0720 -3.0639 -2.7945 -2.7894 -2.5288 -2.5270 -1.3898 -1.3884 -1.3273 -1.3259 -1.2996 -1.2970 -1.2494 -1.2438 -1.0540 -1.0485 -0.8427 -0.8405 -0.6011 -0.5445 -0.2609 -0.2535 0.1867 0.1973 2.1572 2.1687 highest occupied, lowest unoccupied level (ev): 0.5261 2.1524 ! total energy = -693.89552456 Ry Harris-Foulkes estimate = -693.89552456 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -782.20525150 Ry hartree contribution = 461.43812205 Ry xc contribution = -174.37889801 Ry ewald contribution = -198.74949710 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00011389 -0.00012815 -0.00040145 atom 3 type 3 force = -0.00033134 -0.00040245 -0.00023922 atom 4 type 2 force = 0.00028260 0.00009808 0.00027722 atom 5 type 4 force = 0.00003366 -0.00024750 0.00005177 atom 6 type 2 force = 0.00020049 0.00006773 0.00010645 atom 7 type 4 force = -0.00024357 0.00012123 -0.00025036 atom 8 type 4 force = -0.00018850 -0.00020308 0.00020378 atom 9 type 4 force = -0.00068755 -0.00028487 -0.00004271 atom 10 type 2 force = -0.00006685 -0.00005352 0.00015907 atom 11 type 2 force = -0.00013561 0.00010226 -0.00009201 atom 12 type 4 force = 0.00036947 -0.00020547 0.00012933 atom 13 type 4 force = 0.00000745 -0.00012534 -0.00014872 atom 14 type 4 force = -0.00013847 -0.00034312 -0.00011148 atom 15 type 2 force = 0.00036834 -0.00012630 0.00026848 atom 16 type 3 force = -0.00011389 0.00012815 0.00040145 atom 17 type 3 force = 0.00033134 0.00040245 0.00023922 atom 18 type 2 force = -0.00028260 -0.00009808 -0.00027722 atom 19 type 4 force = -0.00003366 0.00024750 -0.00005177 atom 20 type 2 force = -0.00020049 -0.00006773 -0.00010645 atom 21 type 4 force = 0.00024357 -0.00012123 0.00025036 atom 22 type 4 force = 0.00018850 0.00020308 -0.00020378 atom 23 type 4 force = 0.00068755 0.00028487 0.00004271 atom 24 type 2 force = 0.00006685 0.00005352 -0.00015907 atom 25 type 2 force = 0.00013561 -0.00010226 0.00009201 atom 26 type 4 force = -0.00036947 0.00020547 -0.00012933 atom 27 type 4 force = -0.00000745 0.00012534 0.00014872 atom 28 type 4 force = 0.00013847 0.00034312 0.00011148 atom 29 type 2 force = -0.00036834 0.00012630 -0.00026848 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = -0.00022817 -0.00006624 0.00014215 atom 32 type 3 force = 0.00039054 -0.00062600 0.00037569 atom 33 type 2 force = -0.00015110 0.00005755 -0.00030075 atom 34 type 4 force = -0.00003373 -0.00023848 -0.00002342 atom 35 type 2 force = -0.00017076 0.00009368 -0.00018102 atom 36 type 4 force = 0.00017813 0.00015001 0.00031713 atom 37 type 4 force = 0.00028753 -0.00028120 -0.00021102 atom 38 type 4 force = 0.00065476 -0.00021903 0.00007815 atom 39 type 2 force = -0.00002052 0.00008808 -0.00012940 atom 40 type 2 force = 0.00010772 0.00012897 0.00015032 atom 41 type 4 force = -0.00036655 -0.00026011 -0.00011478 atom 42 type 4 force = 0.00000556 -0.00018114 0.00012416 atom 43 type 4 force = 0.00005707 -0.00041076 0.00012347 atom 44 type 2 force = -0.00032874 -0.00006688 -0.00005868 atom 45 type 3 force = 0.00022817 0.00006624 -0.00014215 atom 46 type 3 force = -0.00039054 0.00062600 -0.00037569 atom 47 type 2 force = 0.00015110 -0.00005755 0.00030075 atom 48 type 4 force = 0.00003373 0.00023848 0.00002342 atom 49 type 2 force = 0.00017076 -0.00009368 0.00018102 atom 50 type 4 force = -0.00017813 -0.00015001 -0.00031713 atom 51 type 4 force = -0.00028753 0.00028120 0.00021102 atom 52 type 4 force = -0.00065476 0.00021903 -0.00007815 atom 53 type 2 force = 0.00002052 -0.00008808 0.00012940 atom 54 type 2 force = -0.00010772 -0.00012897 -0.00015032 atom 55 type 4 force = 0.00036655 0.00026011 0.00011478 atom 56 type 4 force = -0.00000556 0.00018114 -0.00012416 atom 57 type 4 force = -0.00005707 0.00041076 -0.00012347 atom 58 type 2 force = 0.00032874 0.00006688 0.00005868 Total force = 0.003095 Total SCF correction = 0.000056 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.04 -0.00000337 0.00000030 0.00000117 -0.50 0.04 0.17 0.00000030 0.00000305 0.00000014 0.04 0.45 0.02 0.00000117 0.00000014 -0.00000057 0.17 0.02 -0.08 number of scf cycles = 33 number of bfgs steps = 32 enthalpy old = -693.8954886352 Ry enthalpy new = -693.8955245608 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0063053377 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 4213.81102 a.u.^3 ( 624.42236 Ang^3 ) density = 1.39221 g/cm^3 CELL_PARAMETERS (angstrom) 10.806865169 -0.001359569 0.194442636 -0.000594750 4.826198807 0.001260160 -0.257152274 0.003070499 11.967561595 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.825561383 0.977014204 12.091454684 O 0.482461882 0.951365214 10.400241841 C 9.394848979 2.381042725 10.223096189 H 9.018329388 3.185573553 9.593926415 C 0.699507742 2.556287991 8.668000412 H 1.392170189 1.837569747 8.216123957 H 1.298534438 3.361881861 9.118967212 H 0.063631783 3.008443443 7.897999314 C 8.553341712 1.928526615 11.257153943 C 7.226797391 2.618402031 11.473505537 H 7.623175904 3.392288950 0.273170053 H 6.485081834 1.902394283 11.846903610 H 6.866038828 3.105783912 10.560328995 C -0.114416385 1.903238108 9.758595737 O 1.723556763 3.850895533 0.071809707 O 10.066656264 3.876544523 1.763022561 C 1.154269167 2.446867012 1.940168213 H 1.530788757 1.642336183 2.569337976 C 9.849610404 2.271621746 3.495263979 H 9.156947957 2.990339990 3.947140445 H 9.250583707 1.466027876 3.044297180 H 10.485486373 1.819466294 4.265265089 C 1.995776434 2.899383122 0.906110448 C 3.322320755 2.209507705 0.689758854 H 2.925942242 1.435620787 11.890094349 H 4.064036311 2.925515454 0.316360791 H 3.683079318 1.722125825 1.602935397 C 10.663534531 2.924671629 2.404668665 Cu 5.274559078 2.413954868 6.081632196 O 7.000841536 3.383116833 6.158859750 O 4.533001219 3.364327569 7.647792721 C 6.429122498 -0.032318321 8.019758943 H 6.804773954 0.773783829 8.647361363 C 4.316246742 0.142822432 9.378432785 H 3.623379810 4.249572626 9.831104462 H 3.716705374 0.948378863 8.928153832 H 4.952021861 0.594466441 10.148839097 C 7.271667146 4.338197465 6.989605337 C 8.598071989 0.202474816 6.769314605 H 8.456435023 0.978909705 6.001979638 H 9.339164601 4.313133687 6.396183965 H 8.960410429 0.691187907 7.681141743 C 5.130106877 4.315890357 8.289691737 O 3.548276621 1.444792904 6.004404641 O 6.016116927 1.463582167 4.515471681 C 4.119995648 4.860228058 4.143505448 H 3.744344191 4.054125908 3.515903029 C 6.232871414 4.685087305 2.784831617 H 6.925738336 0.578337111 2.332159929 H 6.832412772 3.879530874 3.235110559 H 5.597096285 4.233443295 2.014425305 C 3.277451000 0.489712272 5.173659065 C 1.951046157 4.625434921 5.393949787 H 2.092683122 3.849000032 6.161284754 H 1.209953545 0.514776050 5.767080437 H 1.588707717 4.136721830 4.482122659 C 5.419011279 0.512019380 3.873572665 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.19452, renormalised to 178.00000 total cpu time spent up to now is 11847.9 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.1 total cpu time spent up to now is 11891.7 secs total energy = -693.89233368 Ry Harris-Foulkes estimate = -693.13373012 Ry estimated scf accuracy < 0.00296697 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.67E-06, avg # of iterations = 4.6 total cpu time spent up to now is 11934.2 secs total energy = -693.89409331 Ry Harris-Foulkes estimate = -693.89962706 Ry estimated scf accuracy < 0.01755345 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.67E-06, avg # of iterations = 4.0 total cpu time spent up to now is 11964.2 secs total energy = -693.89566904 Ry Harris-Foulkes estimate = -693.89585092 Ry estimated scf accuracy < 0.00115003 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.46E-07, avg # of iterations = 1.0 total cpu time spent up to now is 11981.3 secs total energy = -693.89540102 Ry Harris-Foulkes estimate = -693.89569799 Ry estimated scf accuracy < 0.00071712 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.03E-07, avg # of iterations = 3.0 total cpu time spent up to now is 12006.0 secs total energy = -693.89553821 Ry Harris-Foulkes estimate = -693.89553885 Ry estimated scf accuracy < 0.00000198 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 5.0 total cpu time spent up to now is 12052.1 secs total energy = -693.89554353 Ry Harris-Foulkes estimate = -693.89554496 Ry estimated scf accuracy < 0.00000625 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 3.0 total cpu time spent up to now is 12075.1 secs total energy = -693.89554336 Ry Harris-Foulkes estimate = -693.89554379 Ry estimated scf accuracy < 0.00000191 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 2.1 total cpu time spent up to now is 12094.2 secs total energy = -693.89554316 Ry Harris-Foulkes estimate = -693.89554348 Ry estimated scf accuracy < 0.00000065 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.68E-10, avg # of iterations = 4.0 total cpu time spent up to now is 12124.5 secs total energy = -693.89554335 Ry Harris-Foulkes estimate = -693.89554338 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 10 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.35E-11, avg # of iterations = 3.0 Magnetic moment per site: atom: 1 charge: 8.5883 magn: 0.6249 constr: 0.0000 atom: 2 charge: 3.4966 magn: 0.0643 constr: 0.0000 atom: 3 charge: 3.4971 magn: 0.0639 constr: 0.0000 atom: 4 charge: 0.6326 magn: 0.0013 constr: 0.0000 atom: 5 charge: 0.3711 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6445 magn: 0.0018 constr: 0.0000 atom: 7 charge: 0.4295 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.3894 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4058 magn: 0.0004 constr: 0.0000 atom: 10 charge: 0.6199 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6416 magn: 0.0017 constr: 0.0000 atom: 12 charge: 0.3959 magn: -0.0001 constr: 0.0000 atom: 13 charge: 0.4260 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.3934 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6162 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.4966 magn: 0.0643 constr: 0.0000 atom: 17 charge: 3.4971 magn: 0.0639 constr: 0.0000 atom: 18 charge: 0.6326 magn: 0.0013 constr: 0.0000 atom: 19 charge: 0.3711 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6445 magn: 0.0018 constr: 0.0000 atom: 21 charge: 0.4295 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.3894 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4058 magn: 0.0004 constr: 0.0000 atom: 24 charge: 0.6199 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6416 magn: 0.0017 constr: 0.0000 atom: 26 charge: 0.3959 magn: -0.0001 constr: 0.0000 atom: 27 charge: 0.4260 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.3934 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6162 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5880 magn: 0.6249 constr: 0.0000 atom: 31 charge: 3.4987 magn: 0.0641 constr: 0.0000 atom: 32 charge: 3.4967 magn: 0.0640 constr: 0.0000 atom: 33 charge: 0.6321 magn: 0.0013 constr: 0.0000 atom: 34 charge: 0.3717 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6458 magn: 0.0018 constr: 0.0000 atom: 36 charge: 0.4294 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.3897 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4042 magn: 0.0004 constr: 0.0000 atom: 39 charge: 0.6183 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6412 magn: 0.0017 constr: 0.0000 atom: 41 charge: 0.3951 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4255 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.3927 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6179 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.4987 magn: 0.0641 constr: 0.0000 atom: 46 charge: 3.4967 magn: 0.0640 constr: 0.0000 atom: 47 charge: 0.6321 magn: 0.0013 constr: 0.0000 atom: 48 charge: 0.3717 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6458 magn: 0.0018 constr: 0.0000 atom: 50 charge: 0.4294 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.3897 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4042 magn: 0.0004 constr: 0.0000 atom: 53 charge: 0.6183 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6412 magn: 0.0017 constr: 0.0000 atom: 55 charge: 0.3951 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4255 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.3927 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6179 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 12147.1 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1565 0.3562 0.1469 ( 53262 PWs) bands (ev): -20.2921 -20.2903 -20.1400 -20.1388 -19.9047 -19.9033 -19.8181 -19.8170 -13.8417 -13.8225 -13.7635 -13.7359 -12.8612 -12.8089 -12.7909 -12.7672 -11.7076 -11.6291 -11.6031 -11.5997 -8.8662 -8.7956 -8.7084 -8.6928 -8.0036 -7.9683 -7.0010 -6.9627 -6.6724 -6.6618 -6.6367 -6.6303 -6.1705 -6.1428 -6.0504 -6.0267 -5.5357 -5.4770 -5.1215 -5.0875 -5.0491 -4.9923 -4.7641 -4.7046 -4.6769 -4.5986 -4.4749 -4.4502 -4.4036 -4.3757 -4.2692 -4.2336 -4.1522 -4.0876 -3.8988 -3.8095 -3.7790 -3.7329 -3.7192 -3.5819 -3.4520 -3.4161 -3.3189 -3.2909 -3.2182 -3.1956 -2.8603 -2.8468 -2.8104 -2.8040 -2.6647 -2.6379 -1.7757 -1.7727 -1.6981 -1.6938 -1.5599 -1.5548 -1.5134 -1.5025 -1.1481 -1.1320 -0.8302 -0.7308 -0.3809 -0.3776 0.0632 0.0708 0.5017 0.5093 k = 0.1668 0.3563-0.4274 ( 53271 PWs) bands (ev): -20.2916 -20.2908 -20.1400 -20.1387 -19.9045 -19.9035 -19.8180 -19.8171 -13.8440 -13.8205 -13.7595 -13.7398 -12.8407 -12.8277 -12.7964 -12.7646 -11.6839 -11.6394 -11.6180 -11.5976 -8.8417 -8.7973 -8.7291 -8.6969 -7.9914 -7.9778 -7.0015 -6.9635 -6.6697 -6.6657 -6.6360 -6.6296 -6.1688 -6.1374 -6.0513 -6.0350 -5.5412 -5.4688 -5.1064 -5.0915 -5.0315 -5.0254 -4.7498 -4.7228 -4.6380 -4.5915 -4.4908 -4.4798 -4.4048 -4.3756 -4.2584 -4.1993 -4.1560 -4.1330 -3.8978 -3.8408 -3.7623 -3.7458 -3.6461 -3.6178 -3.4549 -3.4048 -3.3174 -3.2976 -3.2083 -3.2063 -2.8569 -2.8444 -2.8134 -2.8111 -2.6571 -2.6384 -1.7761 -1.7743 -1.6977 -1.6948 -1.5644 -1.5550 -1.5117 -1.5020 -1.1429 -1.1383 -0.8086 -0.7486 -0.3819 -0.3733 0.0596 0.0715 0.4985 0.5106 k = 0.1616 0.3562-0.1403 ( 53240 PWs) bands (ev): -20.2921 -20.2904 -20.1401 -20.1386 -19.9043 -19.9037 -19.8181 -19.8170 -13.8498 -13.7947 -13.7903 -13.7291 -12.8553 -12.8061 -12.7910 -12.7769 -11.6864 -11.6362 -11.6161 -11.6003 -8.8425 -8.7977 -8.7164 -8.7084 -8.0087 -7.9604 -7.0198 -6.9435 -6.6732 -6.6601 -6.6402 -6.6277 -6.1623 -6.1431 -6.0624 -6.0245 -5.5654 -5.4271 -5.1506 -5.1252 -5.0248 -4.9390 -4.7928 -4.7295 -4.6753 -4.5642 -4.4778 -4.4746 -4.3829 -4.3815 -4.2532 -4.2256 -4.1721 -4.0946 -3.8977 -3.8363 -3.7735 -3.7356 -3.6858 -3.5865 -3.4465 -3.4248 -3.3150 -3.2940 -3.2186 -3.1945 -2.8597 -2.8470 -2.8123 -2.8072 -2.6599 -2.6395 -1.7767 -1.7719 -1.6994 -1.6923 -1.5566 -1.5555 -1.5142 -1.5044 -1.1478 -1.1348 -0.7987 -0.7588 -0.3818 -0.3772 0.0586 0.0769 0.4994 0.5096 k = 0.1563-1.0686 0.1473 ( 53194 PWs) bands (ev): -20.2433 -20.2422 -20.1748 -20.1740 -19.8631 -19.8623 -19.8495 -19.8489 -13.8739 -13.8737 -13.7621 -13.7620 -12.8565 -12.8565 -12.7953 -12.7952 -11.6324 -11.6315 -11.5973 -11.5965 -8.7814 -8.7813 -8.6888 -8.6885 -7.9114 -7.9113 -6.9303 -6.9293 -6.6570 -6.6561 -6.5895 -6.5892 -6.2123 -6.2113 -6.0920 -6.0913 -5.6562 -5.6559 -5.2682 -5.2678 -5.1839 -5.1831 -4.9677 -4.9668 -4.6705 -4.6701 -4.5216 -4.5207 -4.4503 -4.4491 -4.3066 -4.3058 -4.1050 -4.1045 -3.8416 -3.8408 -3.8209 -3.8195 -3.6639 -3.6633 -3.2944 -3.2935 -3.2470 -3.2457 -3.0749 -3.0740 -2.7893 -2.7883 -2.6873 -2.6870 -2.5694 -2.5681 -1.8247 -1.8246 -1.6764 -1.6758 -1.5388 -1.5384 -1.4668 -1.4665 -1.0607 -1.0598 -0.7270 -0.7268 -0.1127 -0.1123 0.0909 0.0919 0.5171 0.5177 k = 0.1666-1.0684-0.4271 ( 53170 PWs) bands (ev): -20.2433 -20.2422 -20.1748 -20.1740 -19.8631 -19.8623 -19.8495 -19.8489 -13.8740 -13.8738 -13.7620 -13.7618 -12.8546 -12.8545 -12.7973 -12.7972 -11.6303 -11.6293 -11.5994 -11.5986 -8.7797 -8.7794 -8.6906 -8.6903 -7.9133 -7.9131 -6.9247 -6.9237 -6.6573 -6.6564 -6.5891 -6.5887 -6.2032 -6.2020 -6.1070 -6.1061 -5.6483 -5.6480 -5.2741 -5.2735 -5.2056 -5.2053 -4.9600 -4.9590 -4.6575 -4.6568 -4.5340 -4.5324 -4.4308 -4.4298 -4.2653 -4.2642 -4.1546 -4.1540 -3.8499 -3.8491 -3.8226 -3.8216 -3.6491 -3.6483 -3.2915 -3.2907 -3.2594 -3.2583 -3.0724 -3.0710 -2.7903 -2.7894 -2.6606 -2.6603 -2.5911 -2.5895 -1.8256 -1.8255 -1.6764 -1.6758 -1.5392 -1.5387 -1.4654 -1.4652 -1.0604 -1.0594 -0.7280 -0.7279 -0.1108 -0.1104 0.0862 0.0873 0.5196 0.5202 k = 0.1614-1.0685-0.1399 ( 53228 PWs) bands (ev): -20.2433 -20.2422 -20.1748 -20.1740 -19.8631 -19.8623 -19.8495 -19.8489 -13.8738 -13.8736 -13.7622 -13.7621 -12.8551 -12.8550 -12.7968 -12.7966 -11.6308 -11.6299 -11.5989 -11.5980 -8.7807 -8.7806 -8.6896 -8.6893 -7.9115 -7.9114 -6.9292 -6.9283 -6.6570 -6.6561 -6.5894 -6.5891 -6.2050 -6.2039 -6.1018 -6.1009 -5.6619 -5.6616 -5.2577 -5.2575 -5.1828 -5.1820 -4.9682 -4.9671 -4.6847 -4.6842 -4.5142 -4.5128 -4.4480 -4.4475 -4.2768 -4.2759 -4.1466 -4.1463 -3.8310 -3.8295 -3.8132 -3.8124 -3.6695 -3.6687 -3.2832 -3.2822 -3.2636 -3.2626 -3.0741 -3.0731 -2.7892 -2.7882 -2.6674 -2.6674 -2.5859 -2.5844 -1.8234 -1.8233 -1.6763 -1.6757 -1.5397 -1.5393 -1.4668 -1.4665 -1.0605 -1.0596 -0.7267 -0.7266 -0.1147 -0.1146 0.0925 0.0934 0.5177 0.5183 k =-0.4795 0.3561 0.1332 ( 53219 PWs) bands (ev): -20.2916 -20.2908 -20.1400 -20.1387 -19.9045 -19.9035 -19.8180 -19.8171 -13.8437 -13.8200 -13.7601 -13.7402 -12.8477 -12.8326 -12.7874 -12.7601 -11.6629 -11.6417 -11.6258 -11.6113 -8.8578 -8.8002 -8.7089 -8.6926 -7.9915 -7.9772 -7.0024 -6.9647 -6.6682 -6.6660 -6.6375 -6.6314 -6.1638 -6.1324 -6.0528 -6.0446 -5.5398 -5.4649 -5.1237 -5.0893 -5.0418 -4.9962 -4.7777 -4.7418 -4.6473 -4.6020 -4.4689 -4.4449 -4.3909 -4.3787 -4.2661 -4.2277 -4.1759 -4.0992 -3.8444 -3.8226 -3.7611 -3.7509 -3.6745 -3.6436 -3.4507 -3.4154 -3.3203 -3.3025 -3.2058 -3.2000 -2.8574 -2.8524 -2.8100 -2.8070 -2.6526 -2.6325 -1.7750 -1.7732 -1.6980 -1.6952 -1.5572 -1.5548 -1.5088 -1.5073 -1.1426 -1.1383 -0.8164 -0.7569 -0.3842 -0.3752 0.0608 0.0734 0.5025 0.5133 k =-0.4692 0.3562-0.4411 ( 53244 PWs) bands (ev): -20.2916 -20.2908 -20.1402 -20.1385 -19.9050 -19.9031 -19.8180 -19.8171 -13.8528 -13.7923 -13.7858 -13.7330 -12.8542 -12.8226 -12.8031 -12.7469 -11.6801 -11.6575 -11.6044 -11.6003 -8.8873 -8.7804 -8.6958 -8.6943 -7.9981 -7.9703 -7.0231 -6.9477 -6.6690 -6.6650 -6.6404 -6.6285 -6.1791 -6.1169 -6.0561 -6.0400 -5.5682 -5.4110 -5.1655 -5.1127 -5.0028 -4.9954 -4.7794 -4.7676 -4.6403 -4.5624 -4.4573 -4.4543 -4.4041 -4.3945 -4.2722 -4.2101 -4.2079 -4.0598 -3.8406 -3.8252 -3.7581 -3.7572 -3.6995 -3.6295 -3.4638 -3.3966 -3.3294 -3.2996 -3.2033 -3.2016 -2.8514 -2.8497 -2.8124 -2.8107 -2.6620 -2.6228 -1.7767 -1.7732 -1.6996 -1.6939 -1.5634 -1.5584 -1.5058 -1.5027 -1.1430 -1.1349 -0.8478 -0.7284 -0.3859 -0.3703 0.0548 0.0770 0.4972 0.5185 k =-0.4797-1.0686 0.1336 ( 53184 PWs) bands (ev): -20.2433 -20.2422 -20.1748 -20.1740 -19.8631 -19.8623 -19.8495 -19.8490 -13.8753 -13.8751 -13.7606 -13.7605 -12.8482 -12.8481 -12.8041 -12.8039 -11.6199 -11.6193 -11.6092 -11.6086 -8.7615 -8.7614 -8.7098 -8.7093 -7.9145 -7.9144 -6.9249 -6.9239 -6.6548 -6.6539 -6.5892 -6.5889 -6.2142 -6.2130 -6.0900 -6.0891 -5.6533 -5.6531 -5.2760 -5.2754 -5.1739 -5.1733 -4.9940 -4.9933 -4.6200 -4.6195 -4.5574 -4.5559 -4.4521 -4.4513 -4.2611 -4.2601 -4.1570 -4.1562 -3.8519 -3.8506 -3.8216 -3.8202 -3.6547 -3.6541 -3.2708 -3.2696 -3.2402 -3.2389 -3.0910 -3.0901 -2.7896 -2.7886 -2.6709 -2.6706 -2.5923 -2.5907 -1.8231 -1.8230 -1.6755 -1.6750 -1.5409 -1.5404 -1.4675 -1.4672 -1.0600 -1.0591 -0.7193 -0.7192 -0.1119 -0.1114 0.0926 0.0935 0.5125 0.5131 k =-0.4694-1.0685-0.4407 ( 53192 PWs) bands (ev): -20.2433 -20.2422 -20.1748 -20.1740 -19.8631 -19.8623 -19.8495 -19.8489 -13.8756 -13.8754 -13.7602 -13.7602 -12.8494 -12.8493 -12.8028 -12.8027 -11.6225 -11.6221 -11.6065 -11.6061 -8.7608 -8.7607 -8.7101 -8.7098 -7.9164 -7.9163 -6.9198 -6.9188 -6.6552 -6.6543 -6.5889 -6.5886 -6.2190 -6.2178 -6.0857 -6.0848 -5.6556 -5.6553 -5.2716 -5.2713 -5.2024 -5.2022 -4.9619 -4.9611 -4.6462 -4.6457 -4.5461 -4.5444 -4.4380 -4.4375 -4.2925 -4.2916 -4.1150 -4.1140 -3.8828 -3.8820 -3.8188 -3.8175 -3.6435 -3.6432 -3.2855 -3.2849 -3.2266 -3.2248 -3.0855 -3.0846 -2.7903 -2.7894 -2.6874 -2.6874 -2.5784 -2.5770 -1.8245 -1.8244 -1.6763 -1.6758 -1.5432 -1.5428 -1.4639 -1.4637 -1.0606 -1.0596 -0.7190 -0.7189 -0.1122 -0.1120 0.0909 0.0917 0.5132 0.5138 k =-0.1564 0.3562-0.1471 ( 53262 PWs) bands (ev): -20.2922 -20.2903 -20.1400 -20.1388 -19.9047 -19.9033 -19.8181 -19.8170 -13.8415 -13.8228 -13.7634 -13.7360 -12.8612 -12.8088 -12.7911 -12.7672 -11.7076 -11.6290 -11.6033 -11.5996 -8.8662 -8.7956 -8.7087 -8.6926 -8.0038 -7.9681 -7.0010 -6.9627 -6.6723 -6.6619 -6.6366 -6.6304 -6.1708 -6.1423 -6.0503 -6.0270 -5.5358 -5.4767 -5.1232 -5.0860 -5.0491 -4.9924 -4.7644 -4.7045 -4.6767 -4.5988 -4.4752 -4.4498 -4.4043 -4.3746 -4.2696 -4.2328 -4.1527 -4.0874 -3.8983 -3.8103 -3.7789 -3.7327 -3.7192 -3.5821 -3.4521 -3.4159 -3.3194 -3.2905 -3.2181 -3.1955 -2.8602 -2.8467 -2.8116 -2.8031 -2.6646 -2.6381 -1.7761 -1.7724 -1.6979 -1.6939 -1.5594 -1.5554 -1.5128 -1.5030 -1.1481 -1.1320 -0.8301 -0.7309 -0.3809 -0.3775 0.0627 0.0712 0.5007 0.5103 k =-0.1667 0.3560 0.4272 ( 53271 PWs) bands (ev): -20.2916 -20.2908 -20.1400 -20.1387 -19.9045 -19.9035 -19.8180 -19.8171 -13.8441 -13.8204 -13.7596 -13.7397 -12.8407 -12.8276 -12.7965 -12.7645 -11.6839 -11.6392 -11.6182 -11.5975 -8.8414 -8.7975 -8.7296 -8.6966 -7.9917 -7.9775 -7.0011 -6.9639 -6.6688 -6.6666 -6.6358 -6.6297 -6.1691 -6.1371 -6.0508 -6.0355 -5.5411 -5.4690 -5.1061 -5.0911 -5.0316 -5.0261 -4.7505 -4.7226 -4.6378 -4.5913 -4.4911 -4.4786 -4.4055 -4.3758 -4.2586 -4.1982 -4.1565 -4.1332 -3.8972 -3.8414 -3.7628 -3.7451 -3.6459 -3.6183 -3.4552 -3.4046 -3.3177 -3.2971 -3.2095 -3.2048 -2.8565 -2.8449 -2.8125 -2.8120 -2.6573 -2.6384 -1.7768 -1.7736 -1.6978 -1.6948 -1.5639 -1.5557 -1.5106 -1.5030 -1.1432 -1.1380 -0.8086 -0.7487 -0.3816 -0.3734 0.0598 0.0713 0.4978 0.5114 k =-0.1615 0.3561 0.1401 ( 53240 PWs) bands (ev): -20.2921 -20.2904 -20.1401 -20.1387 -19.9043 -19.9037 -19.8181 -19.8170 -13.8498 -13.7947 -13.7903 -13.7291 -12.8553 -12.8061 -12.7911 -12.7768 -11.6864 -11.6363 -11.6157 -11.6004 -8.8424 -8.7978 -8.7167 -8.7081 -8.0088 -7.9603 -7.0195 -6.9438 -6.6730 -6.6603 -6.6401 -6.6277 -6.1627 -6.1428 -6.0620 -6.0247 -5.5653 -5.4271 -5.1517 -5.1239 -5.0248 -4.9392 -4.7930 -4.7301 -4.6752 -4.5643 -4.4770 -4.4742 -4.3844 -4.3807 -4.2530 -4.2256 -4.1720 -4.0946 -3.8972 -3.8366 -3.7734 -3.7358 -3.6861 -3.5864 -3.4467 -3.4247 -3.3159 -3.2930 -3.2180 -3.1949 -2.8599 -2.8466 -2.8132 -2.8065 -2.6596 -2.6399 -1.7770 -1.7717 -1.6993 -1.6923 -1.5565 -1.5556 -1.5142 -1.5045 -1.1479 -1.1348 -0.7987 -0.7588 -0.3821 -0.3769 0.0586 0.0769 0.4990 0.5100 k = 0.4796 0.3563-0.1334 ( 53219 PWs) bands (ev): -20.2916 -20.2908 -20.1400 -20.1387 -19.9045 -19.9035 -19.8180 -19.8171 -13.8438 -13.8199 -13.7602 -13.7401 -12.8479 -12.8324 -12.7874 -12.7600 -11.6629 -11.6418 -11.6256 -11.6114 -8.8579 -8.8001 -8.7086 -8.6929 -7.9913 -7.9774 -7.0026 -6.9646 -6.6683 -6.6660 -6.6374 -6.6315 -6.1637 -6.1324 -6.0533 -6.0442 -5.5397 -5.4651 -5.1222 -5.0908 -5.0424 -4.9955 -4.7775 -4.7418 -4.6476 -4.6020 -4.4693 -4.4449 -4.3899 -4.3792 -4.2659 -4.2282 -4.1756 -4.0992 -3.8441 -3.8229 -3.7605 -3.7516 -3.6745 -3.6436 -3.4509 -3.4153 -3.3199 -3.3029 -3.2044 -3.2014 -2.8577 -2.8519 -2.8112 -2.8060 -2.6524 -2.6327 -1.7754 -1.7728 -1.6981 -1.6951 -1.5576 -1.5545 -1.5095 -1.5067 -1.1424 -1.1385 -0.8163 -0.7569 -0.3838 -0.3754 0.0609 0.0732 0.5021 0.5137 ------ SPIN DOWN ---------- k = 0.1565 0.3562 0.1469 ( 53262 PWs) bands (ev): -20.1775 -20.1756 -20.0269 -20.0257 -19.7851 -19.7837 -19.6927 -19.6917 -13.8128 -13.7939 -13.7351 -13.7075 -12.8302 -12.7791 -12.7575 -12.7351 -11.6920 -11.6131 -11.5870 -11.5831 -8.8446 -8.7717 -8.6731 -8.6575 -7.8949 -7.8583 -6.9252 -6.8853 -6.5597 -6.5510 -6.2581 -6.2452 -6.1262 -6.0976 -6.0130 -5.9920 -5.5194 -5.4604 -5.1019 -5.0688 -5.0373 -4.9726 -4.7452 -4.6848 -4.6290 -4.5662 -4.3858 -4.3648 -4.3502 -4.3238 -4.2427 -4.2133 -4.1331 -4.0719 -3.7561 -3.7323 -3.6884 -3.6834 -3.6523 -3.5440 -3.3901 -3.3449 -3.2805 -3.2510 -3.0955 -3.0600 -2.8091 -2.7887 -2.5418 -2.5348 -1.4036 -1.3932 -1.3349 -1.3264 -1.3134 -1.3034 -1.2525 -1.2488 -1.0611 -1.0567 -0.8504 -0.8416 -0.6188 -0.5240 -0.2649 -0.2618 0.1810 0.1881 2.1552 2.1598 k = 0.1668 0.3563-0.4274 ( 53271 PWs) bands (ev): -20.1769 -20.1762 -20.0269 -20.0256 -19.7849 -19.7838 -19.6927 -19.6918 -13.8153 -13.7917 -13.7310 -13.7114 -12.8109 -12.7955 -12.7645 -12.7323 -11.6681 -11.6231 -11.6020 -11.5813 -8.8211 -8.7758 -8.6914 -8.6605 -7.8824 -7.8681 -6.9258 -6.8861 -6.5575 -6.5541 -6.2546 -6.2468 -6.1211 -6.0938 -6.0153 -6.0008 -5.5249 -5.4519 -5.0927 -5.0712 -5.0142 -5.0081 -4.7269 -4.7083 -4.5977 -4.5590 -4.4028 -4.3927 -4.3413 -4.3151 -4.2394 -4.1817 -4.1429 -4.1193 -3.7584 -3.7134 -3.7020 -3.6830 -3.6079 -3.5675 -3.3988 -3.3512 -3.2722 -3.2471 -3.0828 -3.0737 -2.8027 -2.7924 -2.5393 -2.5378 -1.4009 -1.3948 -1.3328 -1.3307 -1.3109 -1.3075 -1.2544 -1.2486 -1.0609 -1.0556 -0.8485 -0.8451 -0.5988 -0.5407 -0.2667 -0.2591 0.1781 0.1890 2.1518 2.1623 k = 0.1616 0.3562-0.1403 ( 53240 PWs) bands (ev): -20.1774 -20.1757 -20.0270 -20.0255 -19.7847 -19.7840 -19.6927 -19.6917 -13.8209 -13.7657 -13.7621 -13.7007 -12.8244 -12.7746 -12.7610 -12.7430 -11.6705 -11.6200 -11.6000 -11.5840 -8.8208 -8.7771 -8.6796 -8.6713 -7.9003 -7.8500 -6.9449 -6.8653 -6.5609 -6.5493 -6.2641 -6.2424 -6.1115 -6.0966 -6.0279 -5.9919 -5.5494 -5.4104 -5.1352 -5.1003 -5.0128 -4.9211 -4.7769 -4.7082 -4.6282 -4.5343 -4.4005 -4.3752 -4.3322 -4.3176 -4.2339 -4.2050 -4.1545 -4.0832 -3.7469 -3.7338 -3.7066 -3.6791 -3.6208 -3.5575 -3.3836 -3.3617 -3.2749 -3.2504 -3.0907 -3.0644 -2.8060 -2.7905 -2.5418 -2.5357 -1.4028 -1.3916 -1.3347 -1.3283 -1.3129 -1.3024 -1.2529 -1.2501 -1.0594 -1.0585 -0.8509 -0.8431 -0.5885 -0.5517 -0.2654 -0.2617 0.1758 0.1935 2.1531 2.1610 k = 0.1563-1.0686 0.1473 ( 53194 PWs) bands (ev): -20.1273 -20.1263 -20.0624 -20.0616 -19.7428 -19.7420 -19.7245 -19.7239 -13.8458 -13.8456 -13.7342 -13.7340 -12.8282 -12.8281 -12.7612 -12.7611 -11.6166 -11.6157 -11.5809 -11.5802 -8.7613 -8.7612 -8.6520 -8.6517 -7.7993 -7.7992 -6.8513 -6.8504 -6.5068 -6.5064 -6.2386 -6.2380 -6.1691 -6.1679 -6.0576 -6.0569 -5.6419 -5.6417 -5.2516 -5.2512 -5.1613 -5.1606 -4.9437 -4.9429 -4.6296 -4.6292 -4.4212 -4.4206 -4.4010 -4.3994 -4.2934 -4.2927 -4.0931 -4.0925 -3.7829 -3.7815 -3.7082 -3.7077 -3.6031 -3.6025 -3.2604 -3.2598 -3.1839 -3.1826 -2.9625 -2.9615 -2.5532 -2.5514 -2.5090 -2.5080 -1.3897 -1.3883 -1.3724 -1.3712 -1.2815 -1.2812 -1.2389 -1.2385 -1.0357 -1.0350 -0.6750 -0.6739 -0.5201 -0.5200 -0.0816 -0.0811 0.2429 0.2437 2.1611 2.1619 k = 0.1666-1.0684-0.4271 ( 53170 PWs) bands (ev): -20.1273 -20.1263 -20.0624 -20.0616 -19.7428 -19.7420 -19.7245 -19.7240 -13.8459 -13.8457 -13.7341 -13.7339 -12.8264 -12.8262 -12.7631 -12.7630 -11.6144 -11.6135 -11.5831 -11.5823 -8.7597 -8.7594 -8.6535 -8.6533 -7.8014 -7.8012 -6.8455 -6.8446 -6.5063 -6.5059 -6.2389 -6.2382 -6.1586 -6.1573 -6.0746 -6.0737 -5.6357 -5.6355 -5.2578 -5.2571 -5.1777 -5.1774 -4.9363 -4.9353 -4.6263 -4.6257 -4.4307 -4.4288 -4.3766 -4.3760 -4.2519 -4.2510 -4.1444 -4.1438 -3.7875 -3.7860 -3.6894 -3.6893 -3.6138 -3.6132 -3.2527 -3.2520 -3.2003 -3.1989 -2.9540 -2.9530 -2.5535 -2.5518 -2.5089 -2.5079 -1.4068 -1.4053 -1.3550 -1.3538 -1.2825 -1.2821 -1.2385 -1.2381 -1.0353 -1.0346 -0.6745 -0.6734 -0.5211 -0.5210 -0.0801 -0.0796 0.2405 0.2413 2.1620 2.1628 k = 0.1614-1.0685-0.1399 ( 53228 PWs) bands (ev): -20.1273 -20.1263 -20.0624 -20.0616 -19.7428 -19.7420 -19.7245 -19.7240 -13.8457 -13.8455 -13.7342 -13.7342 -12.8269 -12.8268 -12.7626 -12.7624 -11.6149 -11.6140 -11.5825 -11.5817 -8.7608 -8.7606 -8.6526 -8.6523 -7.7995 -7.7993 -6.8502 -6.8493 -6.5067 -6.5063 -6.2384 -6.2377 -6.1602 -6.1590 -6.0692 -6.0684 -5.6480 -5.6478 -5.2408 -5.2406 -5.1620 -5.1612 -4.9423 -4.9414 -4.6388 -4.6381 -4.4312 -4.4294 -4.3857 -4.3847 -4.2639 -4.2630 -4.1352 -4.1348 -3.7813 -3.7797 -3.6733 -3.6727 -3.6277 -3.6270 -3.2558 -3.2552 -3.1917 -3.1903 -2.9598 -2.9588 -2.5528 -2.5510 -2.5088 -2.5078 -1.3989 -1.3974 -1.3613 -1.3600 -1.2841 -1.2837 -1.2387 -1.2383 -1.0356 -1.0350 -0.6750 -0.6739 -0.5193 -0.5192 -0.0827 -0.0824 0.2434 0.2441 2.1618 2.1626 k =-0.4795 0.3561 0.1332 ( 53219 PWs) bands (ev): -20.1769 -20.1762 -20.0269 -20.0256 -19.7849 -19.7839 -19.6926 -19.6917 -13.8150 -13.7912 -13.7316 -13.7118 -12.8178 -12.8011 -12.7551 -12.7276 -11.6467 -11.6259 -11.6095 -11.5953 -8.8360 -8.7794 -8.6711 -8.6567 -7.8826 -7.8676 -6.9267 -6.8872 -6.5572 -6.5539 -6.2571 -6.2490 -6.1175 -6.0877 -6.0176 -6.0102 -5.5232 -5.4474 -5.1094 -5.0711 -5.0197 -4.9777 -4.7475 -4.7257 -4.6075 -4.5646 -4.3852 -4.3594 -4.3339 -4.3205 -4.2460 -4.2077 -4.1610 -4.0857 -3.7239 -3.7044 -3.6802 -3.6660 -3.6285 -3.6078 -3.3927 -3.3586 -3.2803 -3.2626 -3.0787 -3.0712 -2.8005 -2.7960 -2.5373 -2.5361 -1.3942 -1.3930 -1.3348 -1.3325 -1.3062 -1.3042 -1.2541 -1.2490 -1.0604 -1.0552 -0.8482 -0.8445 -0.6060 -0.5492 -0.2673 -0.2598 0.1796 0.1908 2.1519 2.1629 k =-0.4692 0.3562-0.4411 ( 53244 PWs) bands (ev): -20.1769 -20.1761 -20.0272 -20.0254 -19.7854 -19.7834 -19.6926 -19.6917 -13.8241 -13.7632 -13.7576 -13.7047 -12.8250 -12.7891 -12.7718 -12.7144 -11.6640 -11.6420 -11.5879 -11.5841 -8.8654 -8.7588 -8.6590 -8.6583 -7.8895 -7.8603 -6.9483 -6.8693 -6.5591 -6.5528 -6.2591 -6.2467 -6.1297 -6.0723 -6.0210 -6.0072 -5.5522 -5.3932 -5.1508 -5.0909 -4.9887 -4.9735 -4.7533 -4.7430 -4.6041 -4.5338 -4.3695 -4.3521 -4.3483 -4.3472 -4.2486 -4.1948 -4.1932 -4.0438 -3.7212 -3.7194 -3.6851 -3.6839 -3.6242 -3.5923 -3.4057 -3.3411 -3.2864 -3.2578 -3.0826 -3.0677 -2.8027 -2.7933 -2.5373 -2.5355 -1.3955 -1.3954 -1.3340 -1.3308 -1.3095 -1.3061 -1.2559 -1.2449 -1.0624 -1.0520 -0.8484 -0.8436 -0.6343 -0.5211 -0.2699 -0.2564 0.1739 0.1950 2.1468 2.1685 k =-0.4797-1.0686 0.1336 ( 53184 PWs) bands (ev): -20.1273 -20.1263 -20.0624 -20.0616 -19.7428 -19.7420 -19.7245 -19.7240 -13.8472 -13.8470 -13.7327 -13.7326 -12.8198 -12.8197 -12.7701 -12.7699 -11.6040 -11.6033 -11.5930 -11.5924 -8.7416 -8.7415 -8.6727 -8.6723 -7.8024 -7.8023 -6.8462 -6.8453 -6.5064 -6.5061 -6.2337 -6.2331 -6.1693 -6.1678 -6.0575 -6.0565 -5.6404 -5.6402 -5.2602 -5.2597 -5.1539 -5.1532 -4.9699 -4.9692 -4.5882 -4.5878 -4.4593 -4.4574 -4.3906 -4.3897 -4.2439 -4.2428 -4.1455 -4.1447 -3.7875 -3.7859 -3.7030 -3.7024 -3.6189 -3.6185 -3.2333 -3.2326 -3.1711 -3.1697 -2.9777 -2.9767 -2.5533 -2.5515 -2.5081 -2.5070 -1.3946 -1.3931 -1.3725 -1.3711 -1.2846 -1.2843 -1.2386 -1.2382 -1.0363 -1.0356 -0.6743 -0.6732 -0.5134 -0.5133 -0.0808 -0.0802 0.2433 0.2441 2.1610 2.1617 k =-0.4694-1.0685-0.4407 ( 53192 PWs) bands (ev): -20.1273 -20.1263 -20.0624 -20.0616 -19.7428 -19.7420 -19.7245 -19.7240 -13.8475 -13.8473 -13.7323 -13.7323 -12.8209 -12.8209 -12.7689 -12.7688 -11.6067 -11.6063 -11.5902 -11.5898 -8.7407 -8.7407 -8.6733 -8.6730 -7.8044 -7.8043 -6.8407 -6.8398 -6.5062 -6.5059 -6.2348 -6.2343 -6.1751 -6.1736 -6.0518 -6.0509 -5.6427 -5.6424 -5.2565 -5.2562 -5.1823 -5.1821 -4.9349 -4.9341 -4.6127 -4.6123 -4.4446 -4.4424 -4.3839 -4.3839 -4.2781 -4.2770 -4.1034 -4.1024 -3.7876 -3.7863 -3.7353 -3.7348 -3.5997 -3.5994 -3.2424 -3.2417 -3.1647 -3.1634 -2.9750 -2.9741 -2.5572 -2.5554 -2.5052 -2.5043 -1.3855 -1.3851 -1.3825 -1.3824 -1.2814 -1.2811 -1.2400 -1.2396 -1.0364 -1.0357 -0.6746 -0.6735 -0.5125 -0.5124 -0.0804 -0.0802 0.2416 0.2423 2.1606 2.1613 k =-0.1564 0.3562-0.1471 ( 53262 PWs) bands (ev): -20.1775 -20.1756 -20.0268 -20.0257 -19.7851 -19.7837 -19.6927 -19.6917 -13.8126 -13.7941 -13.7350 -13.7076 -12.8303 -12.7790 -12.7576 -12.7350 -11.6920 -11.6130 -11.5871 -11.5830 -8.8446 -8.7717 -8.6734 -8.6573 -7.8950 -7.8581 -6.9253 -6.8853 -6.5596 -6.5511 -6.2582 -6.2449 -6.1266 -6.0971 -6.0129 -5.9923 -5.5194 -5.4602 -5.1036 -5.0675 -5.0372 -4.9726 -4.7455 -4.6848 -4.6289 -4.5664 -4.3862 -4.3645 -4.3507 -4.3227 -4.2429 -4.2126 -4.1337 -4.0716 -3.7559 -3.7323 -3.6878 -3.6840 -3.6527 -3.5442 -3.3903 -3.3449 -3.2810 -3.2504 -3.0955 -3.0599 -2.8089 -2.7889 -2.5420 -2.5346 -1.4036 -1.3930 -1.3350 -1.3265 -1.3130 -1.3040 -1.2527 -1.2486 -1.0613 -1.0565 -0.8505 -0.8415 -0.6188 -0.5241 -0.2650 -0.2617 0.1807 0.1883 2.1543 2.1607 k =-0.1667 0.3560 0.4272 ( 53271 PWs) bands (ev): -20.1770 -20.1762 -20.0269 -20.0256 -19.7849 -19.7838 -19.6927 -19.6918 -13.8153 -13.7916 -13.7311 -13.7114 -12.8109 -12.7954 -12.7646 -12.7322 -11.6681 -11.6230 -11.6022 -11.5813 -8.8209 -8.7760 -8.6918 -8.6602 -7.8827 -7.8678 -6.9255 -6.8865 -6.5573 -6.5542 -6.2540 -6.2474 -6.1214 -6.0935 -6.0148 -6.0014 -5.5249 -5.4520 -5.0925 -5.0707 -5.0139 -5.0093 -4.7275 -4.7081 -4.5975 -4.5590 -4.4031 -4.3918 -4.3414 -4.3154 -4.2395 -4.1807 -4.1433 -4.1195 -3.7581 -3.7135 -3.7016 -3.6832 -3.6080 -3.5677 -3.3990 -3.3512 -3.2730 -3.2462 -3.0829 -3.0736 -2.8023 -2.7929 -2.5396 -2.5375 -1.4008 -1.3948 -1.3335 -1.3300 -1.3100 -1.3085 -1.2543 -1.2487 -1.0610 -1.0556 -0.8495 -0.8441 -0.5989 -0.5408 -0.2665 -0.2592 0.1783 0.1888 2.1514 2.1627 k =-0.1615 0.3561 0.1401 ( 53240 PWs) bands (ev): -20.1775 -20.1757 -20.0270 -20.0255 -19.7847 -19.7841 -19.6927 -19.6917 -13.8209 -13.7657 -13.7622 -13.7007 -12.8244 -12.7747 -12.7611 -12.7430 -11.6705 -11.6201 -11.5997 -11.5841 -8.8207 -8.7772 -8.6800 -8.6710 -7.9004 -7.8499 -6.9447 -6.8655 -6.5609 -6.5493 -6.2638 -6.2429 -6.1116 -6.0965 -6.0275 -5.9922 -5.5494 -5.4103 -5.1361 -5.0992 -5.0127 -4.9212 -4.7770 -4.7088 -4.6281 -4.5345 -4.4006 -4.3742 -4.3316 -4.3188 -4.2335 -4.2052 -4.1545 -4.0831 -3.7464 -3.7334 -3.7073 -3.6790 -3.6212 -3.5575 -3.3837 -3.3617 -3.2758 -3.2495 -3.0908 -3.0643 -2.8058 -2.7907 -2.5420 -2.5355 -1.4026 -1.3917 -1.3346 -1.3288 -1.3126 -1.3026 -1.2531 -1.2498 -1.0599 -1.0580 -0.8514 -0.8426 -0.5884 -0.5518 -0.2654 -0.2616 0.1757 0.1935 2.1529 2.1613 k = 0.4796 0.3563-0.1334 ( 53219 PWs) bands (ev): -20.1769 -20.1762 -20.0269 -20.0256 -19.7849 -19.7839 -19.6926 -19.6917 -13.8150 -13.7912 -13.7317 -13.7118 -12.8179 -12.8009 -12.7551 -12.7276 -11.6467 -11.6260 -11.6093 -11.5954 -8.8361 -8.7792 -8.6709 -8.6569 -7.8824 -7.8678 -6.9268 -6.8870 -6.5571 -6.5540 -6.2575 -6.2485 -6.1176 -6.0876 -6.0182 -6.0097 -5.5232 -5.4476 -5.1080 -5.0724 -5.0203 -4.9771 -4.7474 -4.7257 -4.6079 -4.5645 -4.3849 -4.3599 -4.3335 -4.3206 -4.2458 -4.2081 -4.1609 -4.0856 -3.7239 -3.7050 -3.6799 -3.6657 -3.6287 -3.6077 -3.3927 -3.3586 -3.2798 -3.2632 -3.0789 -3.0709 -2.8007 -2.7958 -2.5377 -2.5357 -1.3943 -1.3929 -1.3343 -1.3330 -1.3065 -1.3040 -1.2543 -1.2488 -1.0605 -1.0551 -0.8475 -0.8453 -0.6059 -0.5493 -0.2672 -0.2599 0.1799 0.1905 2.1517 2.1631 highest occupied, lowest unoccupied level (ev): 0.5202 2.1468 ! total energy = -693.89554336 Ry Harris-Foulkes estimate = -693.89554336 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -783.42007438 Ry hartree contribution = 462.00118896 Ry xc contribution = -174.38007289 Ry ewald contribution = -198.09658505 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 10 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00023521 -0.00015787 -0.00011175 atom 3 type 3 force = 0.00014541 -0.00055852 -0.00029811 atom 4 type 2 force = 0.00018722 0.00026349 0.00022318 atom 5 type 4 force = 0.00003508 -0.00018985 0.00003750 atom 6 type 2 force = -0.00018916 0.00006543 0.00003334 atom 7 type 4 force = -0.00027893 0.00010645 -0.00040718 atom 8 type 4 force = -0.00004582 0.00002907 0.00025437 atom 9 type 4 force = -0.00029873 -0.00052631 0.00016818 atom 10 type 2 force = 0.00002182 -0.00005852 0.00004341 atom 11 type 2 force = 0.00011057 -0.00005852 0.00029158 atom 12 type 4 force = 0.00030438 -0.00017765 0.00004554 atom 13 type 4 force = -0.00004657 -0.00002253 -0.00033018 atom 14 type 4 force = -0.00028992 -0.00037339 -0.00010748 atom 15 type 2 force = 0.00019105 -0.00005451 0.00011877 atom 16 type 3 force = 0.00023521 0.00015787 0.00011175 atom 17 type 3 force = -0.00014541 0.00055852 0.00029811 atom 18 type 2 force = -0.00018722 -0.00026349 -0.00022318 atom 19 type 4 force = -0.00003508 0.00018985 -0.00003750 atom 20 type 2 force = 0.00018916 -0.00006543 -0.00003334 atom 21 type 4 force = 0.00027893 -0.00010645 0.00040718 atom 22 type 4 force = 0.00004582 -0.00002907 -0.00025437 atom 23 type 4 force = 0.00029873 0.00052631 -0.00016818 atom 24 type 2 force = -0.00002182 0.00005852 -0.00004341 atom 25 type 2 force = -0.00011057 0.00005852 -0.00029158 atom 26 type 4 force = -0.00030438 0.00017765 -0.00004554 atom 27 type 4 force = 0.00004657 0.00002253 0.00033018 atom 28 type 4 force = 0.00028992 0.00037339 0.00010748 atom 29 type 2 force = -0.00019105 0.00005451 -0.00011877 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = 0.00019206 0.00006614 -0.00003623 atom 32 type 3 force = -0.00003593 -0.00067538 0.00049996 atom 33 type 2 force = -0.00019675 0.00017205 -0.00026310 atom 34 type 4 force = -0.00001752 -0.00016072 0.00002409 atom 35 type 2 force = 0.00020259 -0.00000080 0.00007485 atom 36 type 4 force = 0.00026286 0.00018133 0.00043149 atom 37 type 4 force = 0.00009431 0.00003346 -0.00030722 atom 38 type 4 force = 0.00024942 -0.00046414 -0.00016763 atom 39 type 2 force = -0.00012604 -0.00005203 -0.00011420 atom 40 type 2 force = -0.00008983 -0.00015998 -0.00035740 atom 41 type 4 force = -0.00030316 -0.00020218 -0.00004534 atom 42 type 4 force = -0.00001285 -0.00002041 0.00034803 atom 43 type 4 force = 0.00022804 -0.00040628 0.00018186 atom 44 type 2 force = -0.00009085 -0.00008288 -0.00004657 atom 45 type 3 force = -0.00019206 -0.00006614 0.00003623 atom 46 type 3 force = 0.00003593 0.00067538 -0.00049996 atom 47 type 2 force = 0.00019675 -0.00017205 0.00026310 atom 48 type 4 force = 0.00001752 0.00016072 -0.00002409 atom 49 type 2 force = -0.00020259 0.00000080 -0.00007485 atom 50 type 4 force = -0.00026286 -0.00018133 -0.00043149 atom 51 type 4 force = -0.00009431 -0.00003346 0.00030722 atom 52 type 4 force = -0.00024942 0.00046414 0.00016763 atom 53 type 2 force = 0.00012604 0.00005203 0.00011420 atom 54 type 2 force = 0.00008983 0.00015998 0.00035740 atom 55 type 4 force = 0.00030316 0.00020218 0.00004534 atom 56 type 4 force = 0.00001285 0.00002041 -0.00034803 atom 57 type 4 force = -0.00022804 0.00040628 -0.00018186 atom 58 type 2 force = 0.00009085 0.00008288 0.00004657 Total force = 0.002992 Total SCF correction = 0.000165 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.01 -0.00000210 0.00000013 -0.00000021 -0.31 0.02 -0.03 0.00000013 0.00000288 -0.00000001 0.02 0.42 -0.00 -0.00000021 -0.00000001 -0.00000060 -0.03 -0.00 -0.09 number of scf cycles = 34 number of bfgs steps = 33 enthalpy old = -693.8955245608 Ry enthalpy new = -693.8955433561 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0075564657 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 4218.67227 a.u.^3 ( 625.14272 Ang^3 ) density = 1.39061 g/cm^3 CELL_PARAMETERS (angstrom) 10.809178162 -0.001215159 0.195700662 -0.000527888 4.829007079 0.001269768 -0.255875762 0.003082507 11.971833713 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.829888324 0.977538952 12.096349074 O 0.482892992 0.951455421 10.404559077 C 9.397824570 2.380934889 10.227546701 H 9.020807574 3.184579851 9.597675957 C 0.699984434 2.556808097 8.671894255 H 1.392975845 1.838260413 8.220034137 H 1.298761506 3.362187306 9.123634940 H 0.063493559 3.008885220 7.902375014 C 8.556842871 1.928686125 11.262035843 C 7.230565160 2.618772861 11.478960610 H 7.626715281 3.392435294 0.274183482 H 6.489192997 1.902735309 11.852904116 H 6.869624435 3.106083412 10.565421490 C -0.113558309 1.903316294 9.762523149 O 1.722886188 3.853335475 0.072455069 O 10.069881521 3.879419006 1.764245077 C 1.154949942 2.449939538 1.941257453 H 1.531966938 1.646294576 2.571128186 C 9.852790078 2.274066330 3.496909889 H 9.159798668 2.992614014 3.948770016 H 9.254013006 1.468687121 3.045169203 H 10.489280964 1.821989207 4.266429140 C 1.995931641 2.902188302 0.906768300 C 3.322209352 2.212101566 0.689843534 H 2.926059232 1.438439133 11.894620672 H 4.063581516 2.928139118 0.315900038 H 3.683150077 1.724791015 1.603382653 C 10.666332822 2.927558133 2.406281005 Cu 5.276387261 2.415437213 6.084402072 O 7.001743014 3.385320346 6.161905732 O 4.535983244 3.365474206 7.651020602 C 6.431624295 -0.034046175 8.023663990 H 6.807766760 0.771399190 8.651916923 C 4.318880328 0.141937379 9.381643360 H 3.625635289 4.251843381 9.834300748 H 3.719689381 0.947251367 8.930331755 H 4.955132121 0.593672437 10.151530972 C 7.273486039 4.339747244 6.992938267 C 8.599705490 0.201315031 6.772129062 H 8.457061879 0.977572905 6.005010338 H 9.340492114 4.314845917 6.398498560 H 8.962153361 0.689980131 7.684428987 C 5.132560381 4.317307550 8.293053937 O 3.551031508 1.445554081 6.006898412 O 6.016791269 1.465400221 4.517783552 C 4.121150217 4.864920601 4.145140153 H 3.745007752 4.059475237 3.516887221 C 6.233894195 4.688937048 2.787160794 H 6.927139223 0.579031046 2.334503395 H 6.833085132 3.883623060 3.238472389 H 5.597642391 4.237201990 2.017273181 C 3.279288473 0.491127183 5.175865887 C 1.953069022 4.629559396 5.396675081 H 2.095712633 3.853301522 6.163793805 H 1.212282399 0.516028509 5.770305594 H 1.590621151 4.140894296 4.484375167 C 5.420214142 0.513566876 3.875750217 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.18898, renormalised to 178.00000 total cpu time spent up to now is 12167.5 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.1 total cpu time spent up to now is 12210.6 secs total energy = -693.89251827 Ry Harris-Foulkes estimate = -693.15435200 Ry estimated scf accuracy < 0.00281900 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 4.6 total cpu time spent up to now is 12253.0 secs total energy = -693.89418337 Ry Harris-Foulkes estimate = -693.89943942 Ry estimated scf accuracy < 0.01665820 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 4.0 total cpu time spent up to now is 12282.9 secs total energy = -693.89568186 Ry Harris-Foulkes estimate = -693.89585363 Ry estimated scf accuracy < 0.00108809 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.11E-07, avg # of iterations = 1.0 total cpu time spent up to now is 12300.0 secs total energy = -693.89542536 Ry Harris-Foulkes estimate = -693.89570932 Ry estimated scf accuracy < 0.00067874 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-07, avg # of iterations = 3.1 total cpu time spent up to now is 12324.7 secs total energy = -693.89555847 Ry Harris-Foulkes estimate = -693.89555891 Ry estimated scf accuracy < 0.00000180 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 5.0 total cpu time spent up to now is 12370.7 secs total energy = -693.89556336 Ry Harris-Foulkes estimate = -693.89556473 Ry estimated scf accuracy < 0.00000610 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 12393.7 secs total energy = -693.89556319 Ry Harris-Foulkes estimate = -693.89556361 Ry estimated scf accuracy < 0.00000188 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 2.6 total cpu time spent up to now is 12413.2 secs total energy = -693.89556299 Ry Harris-Foulkes estimate = -693.89556330 Ry estimated scf accuracy < 0.00000066 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.70E-10, avg # of iterations = 4.0 total cpu time spent up to now is 12442.8 secs total energy = -693.89556318 Ry Harris-Foulkes estimate = -693.89556320 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 10 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.23E-11, avg # of iterations = 3.0 Magnetic moment per site: atom: 1 charge: 8.5900 magn: 0.6249 constr: 0.0000 atom: 2 charge: 3.4986 magn: 0.0642 constr: 0.0000 atom: 3 charge: 3.4990 magn: 0.0638 constr: 0.0000 atom: 4 charge: 0.6328 magn: 0.0013 constr: 0.0000 atom: 5 charge: 0.3697 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6449 magn: 0.0017 constr: 0.0000 atom: 7 charge: 0.4294 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.3886 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4054 magn: 0.0004 constr: 0.0000 atom: 10 charge: 0.6204 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6419 magn: 0.0017 constr: 0.0000 atom: 12 charge: 0.3953 magn: -0.0001 constr: 0.0000 atom: 13 charge: 0.4259 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.3926 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6167 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.4986 magn: 0.0642 constr: 0.0000 atom: 17 charge: 3.4990 magn: 0.0638 constr: 0.0000 atom: 18 charge: 0.6328 magn: 0.0013 constr: 0.0000 atom: 19 charge: 0.3697 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6449 magn: 0.0017 constr: 0.0000 atom: 21 charge: 0.4294 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.3886 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4054 magn: 0.0004 constr: 0.0000 atom: 24 charge: 0.6204 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6419 magn: 0.0017 constr: 0.0000 atom: 26 charge: 0.3953 magn: -0.0001 constr: 0.0000 atom: 27 charge: 0.4259 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.3926 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6167 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5897 magn: 0.6249 constr: 0.0000 atom: 31 charge: 3.5006 magn: 0.0641 constr: 0.0000 atom: 32 charge: 3.4987 magn: 0.0640 constr: 0.0000 atom: 33 charge: 0.6322 magn: 0.0013 constr: 0.0000 atom: 34 charge: 0.3703 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6462 magn: 0.0018 constr: 0.0000 atom: 36 charge: 0.4294 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.3889 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4038 magn: 0.0004 constr: 0.0000 atom: 39 charge: 0.6188 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6415 magn: 0.0017 constr: 0.0000 atom: 41 charge: 0.3944 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4255 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.3919 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6183 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.5006 magn: 0.0641 constr: 0.0000 atom: 46 charge: 3.4987 magn: 0.0640 constr: 0.0000 atom: 47 charge: 0.6322 magn: 0.0013 constr: 0.0000 atom: 48 charge: 0.3703 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6462 magn: 0.0018 constr: 0.0000 atom: 50 charge: 0.4294 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.3889 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4038 magn: 0.0004 constr: 0.0000 atom: 53 charge: 0.6188 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6415 magn: 0.0017 constr: 0.0000 atom: 55 charge: 0.3944 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4255 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.3919 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6183 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 12465.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1564 0.3560 0.1468 ( 53262 PWs) bands (ev): -20.2992 -20.2974 -20.1474 -20.1461 -19.9108 -19.9094 -19.8246 -19.8235 -13.8489 -13.8298 -13.7709 -13.7434 -12.8682 -12.8163 -12.7984 -12.7749 -11.7134 -11.6353 -11.6094 -11.6061 -8.8713 -8.8006 -8.7138 -8.6987 -8.0107 -7.9756 -7.0083 -6.9700 -6.6804 -6.6698 -6.6433 -6.6368 -6.1764 -6.1488 -6.0567 -6.0330 -5.5430 -5.4842 -5.1286 -5.0951 -5.0574 -4.9994 -4.7713 -4.7112 -4.6832 -4.6055 -4.4813 -4.4567 -4.4104 -4.3823 -4.2770 -4.2405 -4.1594 -4.0951 -3.9049 -3.8169 -3.7863 -3.7409 -3.7265 -3.5890 -3.4593 -3.4237 -3.3271 -3.2989 -3.2253 -3.2028 -2.8668 -2.8532 -2.8185 -2.8117 -2.6689 -2.6425 -1.7825 -1.7796 -1.7039 -1.6996 -1.5664 -1.5613 -1.5200 -1.5093 -1.1529 -1.1367 -0.8348 -0.7355 -0.3870 -0.3835 0.0569 0.0643 0.4961 0.5036 k = 0.1668 0.3561-0.4273 ( 53271 PWs) bands (ev): -20.2987 -20.2979 -20.1474 -20.1461 -19.9106 -19.9096 -19.8245 -19.8236 -13.8512 -13.8278 -13.7669 -13.7473 -12.8479 -12.8349 -12.8039 -12.7722 -11.6899 -11.6457 -11.6242 -11.6040 -8.8469 -8.8025 -8.7343 -8.7028 -7.9987 -7.9850 -7.0088 -6.9709 -6.6776 -6.6736 -6.6426 -6.6363 -6.1747 -6.1435 -6.0575 -6.0412 -5.5483 -5.4762 -5.1146 -5.0986 -5.0385 -5.0333 -4.7567 -4.7301 -4.6440 -4.5987 -4.4972 -4.4862 -4.4116 -4.3822 -4.2657 -4.2060 -4.1634 -4.1407 -3.9040 -3.8479 -3.7701 -3.7535 -3.6534 -3.6249 -3.4623 -3.4127 -3.3253 -3.3055 -3.2154 -3.2134 -2.8631 -2.8507 -2.8214 -2.8193 -2.6615 -2.6430 -1.7829 -1.7811 -1.7036 -1.7007 -1.5709 -1.5614 -1.5184 -1.5087 -1.1477 -1.1431 -0.8132 -0.7533 -0.3879 -0.3793 0.0533 0.0650 0.4929 0.5049 k = 0.1616 0.3560-0.1402 ( 53240 PWs) bands (ev): -20.2991 -20.2974 -20.1475 -20.1460 -19.9104 -19.9098 -19.8246 -19.8235 -13.8569 -13.8022 -13.7975 -13.7366 -12.8624 -12.8135 -12.7985 -12.7844 -11.6923 -11.6424 -11.6224 -11.6066 -8.8477 -8.8028 -8.7219 -8.7140 -8.0159 -7.9677 -7.0270 -6.9509 -6.6812 -6.6681 -6.6467 -6.6343 -6.1684 -6.1490 -6.0686 -6.0307 -5.5725 -5.4346 -5.1584 -5.1319 -5.0330 -4.9463 -4.8006 -4.7360 -4.6809 -4.5714 -4.4840 -4.4812 -4.3900 -4.3881 -4.2599 -4.2332 -4.1793 -4.1023 -3.9040 -3.8433 -3.7813 -3.7433 -3.6929 -3.5938 -3.4539 -3.4324 -3.3229 -3.3020 -3.2256 -3.2017 -2.8661 -2.8532 -2.8204 -2.8152 -2.6641 -2.6442 -1.7835 -1.7788 -1.7052 -1.6982 -1.5631 -1.5620 -1.5209 -1.5111 -1.1525 -1.1396 -0.8034 -0.7634 -0.3876 -0.3834 0.0522 0.0704 0.4938 0.5039 k = 0.1562-1.0679 0.1472 ( 53194 PWs) bands (ev): -20.2506 -20.2495 -20.1820 -20.1812 -19.8695 -19.8687 -19.8558 -19.8552 -13.8809 -13.8808 -13.7694 -13.7692 -12.8636 -12.8635 -12.8028 -12.8027 -11.6387 -11.6376 -11.6039 -11.6028 -8.7867 -8.7862 -8.6948 -8.6940 -7.9190 -7.9188 -6.9377 -6.9369 -6.6652 -6.6643 -6.5962 -6.5959 -6.2181 -6.2171 -6.0979 -6.0972 -5.6625 -5.6622 -5.2754 -5.2749 -5.1899 -5.1894 -4.9732 -4.9725 -4.6773 -4.6769 -4.5280 -4.5273 -4.4573 -4.4565 -4.3131 -4.3123 -4.1126 -4.1119 -3.8489 -3.8482 -3.8281 -3.8269 -3.6708 -3.6705 -3.3021 -3.3011 -3.2550 -3.2538 -3.0821 -3.0811 -2.7975 -2.7966 -2.6923 -2.6920 -2.5763 -2.5751 -1.8313 -1.8312 -1.6822 -1.6816 -1.5455 -1.5450 -1.4738 -1.4735 -1.0663 -1.0654 -0.7316 -0.7315 -0.1196 -0.1192 0.0843 0.0856 0.5113 0.5120 k = 0.1666-1.0678-0.4269 ( 53170 PWs) bands (ev): -20.2506 -20.2495 -20.1820 -20.1812 -19.8694 -19.8686 -19.8558 -19.8552 -13.8811 -13.8809 -13.7693 -13.7690 -12.8617 -12.8616 -12.8047 -12.8046 -11.6367 -11.6354 -11.6060 -11.6048 -8.7850 -8.7845 -8.6965 -8.6957 -7.9209 -7.9206 -6.9323 -6.9314 -6.6656 -6.6646 -6.5957 -6.5955 -6.2090 -6.2078 -6.1128 -6.1119 -5.6547 -5.6543 -5.2813 -5.2806 -5.2115 -5.2113 -4.9654 -4.9646 -4.6645 -4.6638 -4.5403 -4.5389 -4.4379 -4.4373 -4.2719 -4.2708 -4.1621 -4.1613 -3.8567 -3.8562 -3.8298 -3.8291 -3.6564 -3.6557 -3.2994 -3.2985 -3.2671 -3.2660 -3.0797 -3.0781 -2.7985 -2.7976 -2.6654 -2.6649 -2.5984 -2.5969 -1.8322 -1.8320 -1.6822 -1.6816 -1.5459 -1.5454 -1.4724 -1.4722 -1.0660 -1.0650 -0.7326 -0.7325 -0.1177 -0.1173 0.0797 0.0810 0.5137 0.5145 k = 0.1614-1.0679-0.1399 ( 53228 PWs) bands (ev): -20.2506 -20.2495 -20.1820 -20.1812 -19.8695 -19.8686 -19.8558 -19.8552 -13.8808 -13.8808 -13.7695 -13.7693 -12.8622 -12.8621 -12.8042 -12.8041 -11.6372 -11.6360 -11.6054 -11.6043 -8.7861 -8.7856 -8.6956 -8.6948 -7.9191 -7.9188 -6.9367 -6.9359 -6.6653 -6.6644 -6.5960 -6.5958 -6.2108 -6.2097 -6.1076 -6.1068 -5.6682 -5.6678 -5.2650 -5.2647 -5.1887 -5.1881 -4.9737 -4.9729 -4.6914 -4.6909 -4.5207 -4.5195 -4.4551 -4.4549 -4.2833 -4.2823 -4.1541 -4.1535 -3.8383 -3.8372 -3.8204 -3.8198 -3.6763 -3.6758 -3.2909 -3.2898 -3.2715 -3.2706 -3.0813 -3.0802 -2.7974 -2.7965 -2.6723 -2.6721 -2.5930 -2.5916 -1.8299 -1.8298 -1.6821 -1.6815 -1.5464 -1.5459 -1.4738 -1.4735 -1.0661 -1.0651 -0.7314 -0.7312 -0.1217 -0.1214 0.0859 0.0871 0.5119 0.5126 k =-0.4795 0.3559 0.1332 ( 53219 PWs) bands (ev): -20.2986 -20.2978 -20.1474 -20.1461 -19.9106 -19.9096 -19.8245 -19.8236 -13.8509 -13.8273 -13.7675 -13.7477 -12.8548 -12.8398 -12.7949 -12.7678 -11.6690 -11.6478 -11.6322 -11.6176 -8.8629 -8.8054 -8.7146 -8.6981 -7.9987 -7.9844 -7.0097 -6.9720 -6.6763 -6.6740 -6.6440 -6.6380 -6.1698 -6.1385 -6.0590 -6.0507 -5.5469 -5.4723 -5.1316 -5.0969 -5.0490 -5.0038 -4.7846 -4.7488 -4.6532 -4.6090 -4.4754 -4.4517 -4.3974 -4.3857 -4.2732 -4.2345 -4.1832 -4.1068 -3.8512 -3.8298 -3.7687 -3.7588 -3.6818 -3.6506 -3.4580 -3.4231 -3.3282 -3.3104 -3.2129 -3.2073 -2.8638 -2.8586 -2.8181 -2.8149 -2.6570 -2.6371 -1.7818 -1.7801 -1.7039 -1.7010 -1.5637 -1.5613 -1.5156 -1.5140 -1.1474 -1.1431 -0.8210 -0.7616 -0.3902 -0.3811 0.0545 0.0669 0.4968 0.5076 k =-0.4691 0.3560-0.4409 ( 53244 PWs) bands (ev): -20.2987 -20.2978 -20.1476 -20.1459 -19.9110 -19.9092 -19.8245 -19.8236 -13.8599 -13.7998 -13.7930 -13.7405 -12.8613 -12.8298 -12.8105 -12.7546 -11.6862 -11.6635 -11.6108 -11.6067 -8.8922 -8.7857 -8.7014 -8.6999 -8.0053 -7.9775 -7.0303 -6.9550 -6.6771 -6.6729 -6.6469 -6.6351 -6.1850 -6.1231 -6.0624 -6.0462 -5.5752 -5.4186 -5.1735 -5.1198 -5.0108 -5.0022 -4.7871 -4.7738 -4.6460 -4.5697 -4.4637 -4.4613 -4.4109 -4.4009 -4.2799 -4.2168 -4.2148 -4.0674 -3.8478 -3.8322 -3.7663 -3.7646 -3.7067 -3.6364 -3.4709 -3.4046 -3.3372 -3.3074 -3.2104 -3.2089 -2.8578 -2.8558 -2.8204 -2.8187 -2.6663 -2.6275 -1.7835 -1.7801 -1.7054 -1.6997 -1.5698 -1.5648 -1.5126 -1.5094 -1.1478 -1.1397 -0.8524 -0.7331 -0.3917 -0.3764 0.0485 0.0704 0.4915 0.5128 k =-0.4796-1.0680 0.1336 ( 53184 PWs) bands (ev): -20.2506 -20.2495 -20.1820 -20.1812 -19.8694 -19.8686 -19.8558 -19.8553 -13.8824 -13.8822 -13.7679 -13.7677 -12.8553 -12.8552 -12.8115 -12.8113 -11.6264 -11.6254 -11.6158 -11.6148 -8.7669 -8.7666 -8.7156 -8.7147 -7.9221 -7.9218 -6.9324 -6.9316 -6.6631 -6.6622 -6.5958 -6.5956 -6.2200 -6.2188 -6.0959 -6.0950 -5.6596 -5.6593 -5.2832 -5.2825 -5.1801 -5.1796 -4.9994 -4.9988 -4.6270 -4.6266 -4.5635 -4.5622 -4.4592 -4.4585 -4.2678 -4.2667 -4.1644 -4.1634 -3.8590 -3.8580 -3.8290 -3.8278 -3.6615 -3.6613 -3.2788 -3.2777 -3.2482 -3.2468 -3.0980 -3.0969 -2.7978 -2.7969 -2.6755 -2.6750 -2.5997 -2.5981 -1.8297 -1.8296 -1.6814 -1.6808 -1.5475 -1.5470 -1.4745 -1.4742 -1.0656 -1.0646 -0.7239 -0.7238 -0.1188 -0.1183 0.0860 0.0872 0.5068 0.5074 k =-0.4692-1.0679-0.4405 ( 53192 PWs) bands (ev): -20.2506 -20.2495 -20.1820 -20.1812 -19.8694 -19.8686 -19.8558 -19.8553 -13.8826 -13.8825 -13.7676 -13.7674 -12.8566 -12.8564 -12.8102 -12.8101 -11.6288 -11.6283 -11.6130 -11.6125 -8.7662 -8.7659 -8.7160 -8.7151 -7.9241 -7.9237 -6.9274 -6.9266 -6.6635 -6.6626 -6.5955 -6.5953 -6.2247 -6.2236 -6.0916 -6.0908 -5.6619 -5.6615 -5.2788 -5.2783 -5.2085 -5.2084 -4.9672 -4.9666 -4.6531 -4.6527 -4.5523 -4.5508 -4.4451 -4.4450 -4.2993 -4.2983 -4.1224 -4.1213 -3.8893 -3.8890 -3.8262 -3.8252 -3.6507 -3.6506 -3.2933 -3.2927 -3.2348 -3.2330 -3.0926 -3.0915 -2.7985 -2.7977 -2.6923 -2.6921 -2.5854 -2.5841 -1.8310 -1.8310 -1.6822 -1.6816 -1.5499 -1.5494 -1.4709 -1.4707 -1.0662 -1.0652 -0.7237 -0.7235 -0.1191 -0.1188 0.0843 0.0854 0.5074 0.5081 k =-0.1563 0.3560-0.1470 ( 53262 PWs) bands (ev): -20.2992 -20.2973 -20.1473 -20.1461 -19.9108 -19.9094 -19.8246 -19.8235 -13.8488 -13.8300 -13.7708 -13.7435 -12.8682 -12.8161 -12.7985 -12.7748 -11.7135 -11.6352 -11.6097 -11.6060 -8.8711 -8.8008 -8.7143 -8.6981 -8.0109 -7.9754 -7.0083 -6.9700 -6.6803 -6.6699 -6.6432 -6.6369 -6.1768 -6.1484 -6.0566 -6.0333 -5.5430 -5.4840 -5.1302 -5.0937 -5.0574 -4.9995 -4.7716 -4.7113 -4.6831 -4.6056 -4.4815 -4.4565 -4.4106 -4.3817 -4.2773 -4.2395 -4.1600 -4.0949 -3.9047 -3.8175 -3.7862 -3.7407 -3.7264 -3.5893 -3.4594 -3.4235 -3.3275 -3.2984 -3.2252 -3.2027 -2.8668 -2.8531 -2.8196 -2.8109 -2.6690 -2.6426 -1.7829 -1.7792 -1.7037 -1.6998 -1.5659 -1.5619 -1.5195 -1.5097 -1.1529 -1.1367 -0.8348 -0.7356 -0.3871 -0.3833 0.0563 0.0648 0.4950 0.5046 k =-0.1667 0.3558 0.4271 ( 53271 PWs) bands (ev): -20.2987 -20.2978 -20.1474 -20.1461 -19.9106 -19.9096 -19.8245 -19.8236 -13.8513 -13.8277 -13.7670 -13.7472 -12.8479 -12.8349 -12.8039 -12.7722 -11.6899 -11.6454 -11.6245 -11.6039 -8.8465 -8.8027 -8.7352 -8.7020 -7.9989 -7.9848 -7.0084 -6.9712 -6.6767 -6.6745 -6.6424 -6.6364 -6.1751 -6.1432 -6.0570 -6.0418 -5.5483 -5.4764 -5.1144 -5.0982 -5.0384 -5.0340 -4.7573 -4.7300 -4.6437 -4.5986 -4.4973 -4.4852 -4.4120 -4.3827 -4.2658 -4.2050 -4.1639 -4.1408 -3.9038 -3.8482 -3.7705 -3.7531 -3.6531 -3.6254 -3.4625 -3.4126 -3.3257 -3.3050 -3.2166 -3.2120 -2.8627 -2.8512 -2.8206 -2.8201 -2.6617 -2.6428 -1.7836 -1.7804 -1.7036 -1.7006 -1.5703 -1.5622 -1.5173 -1.5097 -1.1480 -1.1428 -0.8132 -0.7534 -0.3875 -0.3795 0.0533 0.0649 0.4921 0.5057 k =-0.1615 0.3559 0.1400 ( 53240 PWs) bands (ev): -20.2991 -20.2974 -20.1475 -20.1460 -19.9104 -19.9098 -19.8246 -19.8235 -13.8570 -13.8021 -13.7975 -13.7366 -12.8624 -12.8135 -12.7986 -12.7844 -11.6924 -11.6426 -11.6219 -11.6069 -8.8474 -8.8033 -8.7223 -8.7135 -8.0159 -7.9676 -7.0268 -6.9512 -6.6811 -6.6683 -6.6466 -6.6343 -6.1688 -6.1487 -6.0682 -6.0310 -5.5725 -5.4346 -5.1594 -5.1307 -5.0330 -4.9466 -4.8008 -4.7365 -4.6808 -4.5715 -4.4833 -4.4809 -4.3912 -4.3875 -4.2597 -4.2331 -4.1794 -4.1022 -3.9038 -3.8434 -3.7813 -3.7434 -3.6933 -3.5937 -3.4541 -3.4324 -3.3239 -3.3010 -3.2250 -3.2021 -2.8662 -2.8529 -2.8213 -2.8144 -2.6640 -2.6443 -1.7838 -1.7785 -1.7051 -1.6982 -1.5630 -1.5620 -1.5209 -1.5112 -1.1526 -1.1395 -0.8034 -0.7635 -0.3880 -0.3830 0.0523 0.0704 0.4933 0.5044 k = 0.4796 0.3561-0.1334 ( 53219 PWs) bands (ev): -20.2986 -20.2978 -20.1474 -20.1461 -19.9106 -19.9096 -19.8245 -19.8236 -13.8509 -13.8272 -13.7676 -13.7476 -12.8550 -12.8396 -12.7949 -12.7677 -11.6690 -11.6479 -11.6319 -11.6177 -8.8629 -8.8054 -8.7139 -8.6987 -7.9985 -7.9846 -7.0098 -6.9719 -6.6764 -6.6739 -6.6439 -6.6381 -6.1697 -6.1385 -6.0595 -6.0504 -5.5469 -5.4725 -5.1301 -5.0984 -5.0495 -5.0031 -4.7844 -4.7489 -4.6535 -4.6090 -4.4757 -4.4516 -4.3968 -4.3858 -4.2731 -4.2350 -4.1829 -4.1069 -3.8512 -3.8297 -3.7682 -3.7593 -3.6818 -3.6506 -3.4581 -3.4230 -3.3279 -3.3108 -3.2115 -3.2085 -2.8640 -2.8582 -2.8193 -2.8140 -2.6568 -2.6373 -1.7822 -1.7797 -1.7039 -1.7010 -1.5640 -1.5609 -1.5162 -1.5134 -1.1472 -1.1433 -0.8210 -0.7616 -0.3897 -0.3816 0.0545 0.0669 0.4964 0.5081 ------ SPIN DOWN ---------- k = 0.1564 0.3560 0.1468 ( 53262 PWs) bands (ev): -20.1845 -20.1827 -20.0342 -20.0330 -19.7912 -19.7898 -19.6992 -19.6982 -13.8200 -13.8012 -13.7425 -13.7150 -12.8372 -12.7865 -12.7649 -12.7427 -11.6978 -11.6193 -11.5933 -11.5896 -8.8497 -8.7768 -8.6783 -8.6633 -7.9019 -7.8655 -6.9324 -6.8926 -6.5660 -6.5573 -6.2658 -6.2528 -6.1322 -6.1036 -6.0193 -5.9982 -5.5267 -5.4676 -5.1093 -5.0763 -5.0455 -4.9797 -4.7527 -4.6917 -4.6350 -4.5730 -4.3921 -4.3710 -4.3570 -4.3304 -4.2504 -4.2204 -4.1403 -4.0795 -3.7624 -3.7394 -3.6958 -3.6913 -3.6599 -3.5512 -3.3975 -3.3525 -3.2887 -3.2590 -3.1024 -3.0672 -2.8154 -2.7951 -2.5502 -2.5431 -1.4080 -1.3978 -1.3417 -1.3333 -1.3203 -1.3104 -1.2576 -1.2537 -1.0675 -1.0631 -0.8553 -0.8465 -0.6235 -0.5287 -0.2713 -0.2679 0.1744 0.1813 2.1496 2.1540 k = 0.1668 0.3561-0.4273 ( 53271 PWs) bands (ev): -20.1840 -20.1832 -20.0343 -20.0330 -19.7910 -19.7899 -19.6991 -19.6983 -13.8225 -13.7990 -13.7385 -13.7189 -12.8181 -12.8027 -12.7719 -12.7399 -11.6740 -11.6294 -11.6082 -11.5877 -8.8263 -8.7810 -8.6964 -8.6662 -7.8896 -7.8752 -6.9331 -6.8934 -6.5638 -6.5604 -6.2623 -6.2544 -6.1272 -6.0999 -6.0215 -6.0070 -5.5320 -5.4593 -5.1009 -5.0784 -5.0219 -5.0153 -4.7340 -4.7157 -4.6037 -4.5660 -4.4090 -4.3990 -4.3479 -4.3216 -4.2467 -4.1886 -4.1503 -4.1270 -3.7648 -3.7210 -3.7095 -3.6905 -3.6154 -3.5746 -3.4060 -3.3590 -3.2802 -3.2552 -3.0899 -3.0808 -2.8091 -2.7988 -2.5477 -2.5462 -1.4053 -1.3994 -1.3397 -1.3376 -1.3179 -1.3143 -1.2593 -1.2536 -1.0674 -1.0621 -0.8534 -0.8501 -0.6035 -0.5455 -0.2729 -0.2654 0.1714 0.1822 2.1461 2.1566 k = 0.1616 0.3560-0.1402 ( 53240 PWs) bands (ev): -20.1845 -20.1827 -20.0344 -20.0329 -19.7908 -19.7902 -19.6992 -19.6982 -13.8281 -13.7732 -13.7693 -13.7082 -12.8315 -12.7820 -12.7685 -12.7506 -11.6764 -11.6261 -11.6064 -11.5903 -8.8260 -8.7822 -8.6850 -8.6768 -7.9074 -7.8572 -6.9521 -6.8726 -6.5673 -6.5556 -6.2718 -6.2500 -6.1177 -6.1026 -6.0341 -5.9981 -5.5565 -5.4179 -5.1431 -5.1071 -5.0209 -4.9284 -4.7848 -4.7149 -4.6338 -4.5414 -4.4066 -4.3816 -4.3390 -4.3244 -4.2407 -4.2126 -4.1618 -4.0910 -3.7535 -3.7410 -3.7141 -3.6868 -3.6281 -3.5648 -3.3909 -3.3693 -3.2830 -3.2586 -3.0977 -3.0715 -2.8123 -2.7969 -2.5502 -2.5441 -1.4072 -1.3962 -1.3416 -1.3352 -1.3198 -1.3094 -1.2578 -1.2551 -1.0658 -1.0650 -0.8558 -0.8481 -0.5932 -0.5565 -0.2716 -0.2681 0.1691 0.1867 2.1474 2.1553 k = 0.1562-1.0679 0.1472 ( 53194 PWs) bands (ev): -20.1347 -20.1336 -20.0696 -20.0688 -19.7491 -19.7484 -19.7308 -19.7303 -13.8528 -13.8526 -13.7415 -13.7412 -12.8353 -12.8352 -12.7686 -12.7685 -11.6229 -11.6218 -11.5875 -11.5865 -8.7666 -8.7661 -8.6578 -8.6570 -7.8069 -7.8065 -6.8588 -6.8581 -6.5134 -6.5131 -6.2464 -6.2457 -6.1749 -6.1737 -6.0635 -6.0628 -5.6482 -5.6479 -5.2587 -5.2582 -5.1674 -5.1668 -4.9493 -4.9487 -4.6365 -4.6360 -4.4275 -4.4270 -4.4080 -4.4068 -4.2999 -4.2992 -4.1007 -4.1000 -3.7905 -3.7894 -3.7150 -3.7144 -3.6103 -3.6098 -3.2678 -3.2671 -3.1922 -3.1909 -2.9695 -2.9684 -2.5607 -2.5590 -2.5175 -2.5165 -1.3958 -1.3945 -1.3775 -1.3765 -1.2886 -1.2883 -1.2437 -1.2433 -1.0424 -1.0417 -0.6812 -0.6800 -0.5248 -0.5246 -0.0885 -0.0881 0.2360 0.2371 2.1553 2.1563 k = 0.1666-1.0678-0.4269 ( 53170 PWs) bands (ev): -20.1347 -20.1336 -20.0696 -20.0688 -19.7491 -19.7484 -19.7308 -19.7303 -13.8529 -13.8528 -13.7414 -13.7411 -12.8335 -12.8333 -12.7705 -12.7704 -11.6208 -11.6196 -11.5897 -11.5885 -8.7650 -8.7644 -8.6594 -8.6586 -7.8089 -7.8085 -6.8530 -6.8522 -6.5129 -6.5126 -6.2466 -6.2459 -6.1644 -6.1631 -6.0804 -6.0795 -5.6421 -5.6418 -5.2649 -5.2643 -5.1837 -5.1835 -4.9419 -4.9411 -4.6333 -4.6326 -4.4370 -4.4353 -4.3837 -4.3833 -4.2587 -4.2577 -4.1519 -4.1512 -3.7950 -3.7937 -3.6965 -3.6962 -3.6211 -3.6205 -3.2600 -3.2593 -3.2084 -3.2070 -2.9613 -2.9600 -2.5611 -2.5594 -2.5174 -2.5164 -1.4125 -1.4111 -1.3606 -1.3594 -1.2897 -1.2893 -1.2433 -1.2430 -1.0420 -1.0413 -0.6806 -0.6795 -0.5258 -0.5257 -0.0869 -0.0866 0.2337 0.2348 2.1562 2.1572 k = 0.1614-1.0679-0.1399 ( 53228 PWs) bands (ev): -20.1347 -20.1336 -20.0696 -20.0688 -19.7491 -19.7484 -19.7308 -19.7303 -13.8527 -13.8526 -13.7416 -13.7414 -12.8340 -12.8339 -12.7700 -12.7699 -11.6214 -11.6201 -11.5891 -11.5880 -8.7661 -8.7656 -8.6584 -8.6576 -7.8070 -7.8067 -6.8577 -6.8570 -6.5133 -6.5130 -6.2461 -6.2454 -6.1660 -6.1648 -6.0750 -6.0742 -5.6543 -5.6540 -5.2481 -5.2478 -5.1679 -5.1673 -4.9480 -4.9472 -4.6456 -4.6449 -4.4377 -4.4361 -4.3927 -4.3916 -4.2705 -4.2696 -4.1427 -4.1421 -3.7888 -3.7876 -3.6804 -3.6800 -3.6346 -3.6341 -3.2631 -3.2625 -3.1999 -3.1986 -2.9669 -2.9657 -2.5604 -2.5587 -2.5173 -2.5163 -1.4047 -1.4032 -1.3667 -1.3656 -1.2912 -1.2909 -1.2435 -1.2432 -1.0424 -1.0416 -0.6812 -0.6800 -0.5240 -0.5238 -0.0896 -0.0894 0.2366 0.2376 2.1560 2.1570 k =-0.4795 0.3559 0.1332 ( 53219 PWs) bands (ev): -20.1840 -20.1832 -20.0343 -20.0330 -19.7910 -19.7899 -19.6991 -19.6982 -13.8222 -13.7985 -13.7390 -13.7193 -12.8249 -12.8083 -12.7625 -12.7353 -11.6528 -11.6320 -11.6158 -11.6016 -8.8411 -8.7846 -8.6767 -8.6619 -7.8897 -7.8747 -6.9340 -6.8944 -6.5636 -6.5602 -6.2648 -6.2567 -6.1235 -6.0938 -6.0238 -6.0164 -5.5303 -5.4548 -5.1174 -5.0788 -5.0269 -4.9852 -4.7546 -4.7329 -4.6134 -4.5714 -4.3914 -4.3660 -4.3404 -4.3274 -4.2532 -4.2146 -4.1684 -4.0934 -3.7314 -3.7123 -3.6871 -3.6734 -3.6357 -3.6149 -3.3999 -3.3662 -3.2884 -3.2706 -3.0858 -3.0782 -2.8069 -2.8023 -2.5456 -2.5445 -1.3987 -1.3976 -1.3417 -1.3394 -1.3130 -1.3112 -1.2591 -1.2540 -1.0669 -1.0617 -0.8532 -0.8494 -0.6107 -0.5539 -0.2736 -0.2661 0.1730 0.1840 2.1463 2.1572 k =-0.4691 0.3560-0.4409 ( 53244 PWs) bands (ev): -20.1840 -20.1832 -20.0345 -20.0328 -19.7914 -19.7895 -19.6991 -19.6982 -13.8312 -13.7706 -13.7648 -13.7122 -12.8321 -12.7964 -12.7792 -12.7222 -11.6701 -11.6480 -11.5943 -11.5905 -8.8703 -8.7640 -8.6646 -8.6637 -7.8966 -7.8674 -6.9555 -6.8766 -6.5654 -6.5591 -6.2668 -6.2542 -6.1358 -6.0784 -6.0273 -6.0134 -5.5592 -5.4008 -5.1588 -5.0981 -4.9966 -4.9804 -4.7610 -4.7495 -4.6099 -4.5411 -4.3757 -4.3590 -4.3547 -4.3538 -4.2562 -4.2016 -4.2001 -4.0516 -3.7291 -3.7262 -3.6927 -3.6913 -3.6315 -3.5994 -3.4126 -3.3490 -3.2944 -3.2657 -3.0897 -3.0747 -2.8091 -2.7996 -2.5457 -2.5439 -1.4001 -1.3999 -1.3408 -1.3377 -1.3164 -1.3131 -1.2609 -1.2499 -1.0688 -1.0584 -0.8534 -0.8485 -0.6390 -0.5259 -0.2761 -0.2628 0.1673 0.1882 2.1411 2.1628 k =-0.4796-1.0680 0.1336 ( 53184 PWs) bands (ev): -20.1347 -20.1336 -20.0696 -20.0688 -19.7491 -19.7483 -19.7308 -19.7303 -13.8542 -13.8541 -13.7400 -13.7398 -12.8270 -12.8269 -12.7774 -12.7772 -11.6104 -11.6095 -11.5995 -11.5986 -8.7471 -8.7467 -8.6784 -8.6775 -7.8100 -7.8096 -6.8537 -6.8530 -6.5131 -6.5128 -6.2415 -6.2408 -6.1751 -6.1736 -6.0633 -6.0624 -5.6466 -5.6464 -5.2674 -5.2667 -5.1600 -5.1596 -4.9754 -4.9749 -4.5953 -4.5949 -4.4654 -4.4637 -4.3977 -4.3967 -4.2507 -4.2496 -4.1529 -4.1519 -3.7949 -3.7937 -3.7100 -3.7095 -3.6258 -3.6256 -3.2409 -3.2402 -3.1796 -3.1782 -2.9846 -2.9834 -2.5608 -2.5591 -2.5166 -2.5156 -1.4000 -1.3986 -1.3782 -1.3770 -1.2918 -1.2914 -1.2434 -1.2430 -1.0431 -1.0423 -0.6805 -0.6794 -0.5181 -0.5180 -0.0876 -0.0871 0.2365 0.2376 2.1552 2.1561 k =-0.4692-1.0679-0.4405 ( 53192 PWs) bands (ev): -20.1347 -20.1336 -20.0696 -20.0688 -19.7491 -19.7484 -19.7308 -19.7303 -13.8545 -13.8544 -13.7397 -13.7394 -12.8281 -12.8279 -12.7763 -12.7762 -11.6129 -11.6124 -11.5967 -11.5962 -8.7462 -8.7458 -8.6790 -8.6782 -7.8120 -7.8116 -6.8482 -6.8475 -6.5129 -6.5126 -6.2425 -6.2420 -6.1809 -6.1794 -6.0577 -6.0569 -5.6489 -5.6485 -5.2637 -5.2632 -5.1884 -5.1884 -4.9404 -4.9398 -4.6196 -4.6192 -4.4506 -4.4487 -4.3913 -4.3910 -4.2849 -4.2838 -4.1109 -4.1098 -3.7950 -3.7941 -3.7420 -3.7418 -3.6068 -3.6068 -3.2500 -3.2492 -3.1732 -3.1718 -2.9820 -2.9808 -2.5647 -2.5630 -2.5137 -2.5128 -1.3908 -1.3897 -1.3891 -1.3885 -1.2886 -1.2883 -1.2448 -1.2445 -1.0432 -1.0424 -0.6808 -0.6796 -0.5172 -0.5170 -0.0873 -0.0871 0.2348 0.2358 2.1548 2.1557 k =-0.1563 0.3560-0.1470 ( 53262 PWs) bands (ev): -20.1845 -20.1826 -20.0342 -20.0330 -19.7912 -19.7898 -19.6992 -19.6982 -13.8199 -13.8013 -13.7424 -13.7151 -12.8373 -12.7864 -12.7651 -12.7427 -11.6978 -11.6192 -11.5935 -11.5894 -8.8496 -8.7769 -8.6790 -8.6627 -7.9020 -7.8653 -6.9325 -6.8926 -6.5659 -6.5574 -6.2659 -6.2526 -6.1326 -6.1032 -6.0192 -5.9985 -5.5266 -5.4675 -5.1108 -5.0751 -5.0455 -4.9798 -4.7529 -4.6918 -4.6350 -4.5730 -4.3923 -4.3708 -4.3572 -4.3297 -4.2506 -4.2195 -4.1411 -4.0792 -3.7624 -3.7395 -3.6956 -3.6915 -3.6600 -3.5513 -3.3976 -3.3525 -3.2893 -3.2585 -3.1025 -3.0670 -2.8153 -2.7952 -2.5504 -2.5430 -1.4081 -1.3975 -1.3418 -1.3334 -1.3198 -1.3109 -1.2577 -1.2535 -1.0678 -1.0629 -0.8554 -0.8465 -0.6235 -0.5288 -0.2713 -0.2679 0.1740 0.1816 2.1486 2.1551 k =-0.1667 0.3558 0.4271 ( 53271 PWs) bands (ev): -20.1840 -20.1832 -20.0343 -20.0330 -19.7910 -19.7899 -19.6991 -19.6983 -13.8225 -13.7988 -13.7386 -13.7189 -12.8181 -12.8026 -12.7720 -12.7399 -11.6740 -11.6291 -11.6085 -11.5877 -8.8260 -8.7812 -8.6973 -8.6655 -7.8898 -7.8750 -6.9327 -6.8938 -6.5637 -6.5605 -6.2617 -6.2551 -6.1275 -6.0995 -6.0209 -6.0076 -5.5320 -5.4594 -5.1007 -5.0779 -5.0215 -5.0163 -4.7345 -4.7156 -4.6034 -4.5660 -4.4093 -4.3981 -4.3479 -4.3223 -4.2468 -4.1876 -4.1509 -4.1272 -3.7648 -3.7211 -3.7092 -3.6906 -3.6152 -3.5749 -3.4062 -3.3589 -3.2811 -3.2543 -3.0900 -3.0806 -2.8087 -2.7992 -2.5480 -2.5459 -1.4053 -1.3993 -1.3404 -1.3369 -1.3168 -1.3155 -1.2593 -1.2537 -1.0674 -1.0620 -0.8544 -0.8490 -0.6036 -0.5456 -0.2726 -0.2656 0.1716 0.1820 2.1457 2.1571 k =-0.1615 0.3559 0.1400 ( 53240 PWs) bands (ev): -20.1845 -20.1827 -20.0344 -20.0329 -19.7908 -19.7902 -19.6992 -19.6982 -13.8281 -13.7731 -13.7693 -13.7082 -12.8315 -12.7820 -12.7686 -12.7505 -11.6765 -11.6263 -11.6059 -11.5906 -8.8257 -8.7826 -8.6855 -8.6762 -7.9074 -7.8571 -6.9519 -6.8729 -6.5672 -6.5556 -6.2715 -6.2504 -6.1179 -6.1024 -6.0337 -5.9984 -5.5565 -5.4178 -5.1439 -5.1060 -5.0209 -4.9286 -4.7849 -4.7155 -4.6337 -4.5415 -4.4067 -4.3807 -4.3383 -4.3255 -4.2402 -4.2129 -4.1619 -4.0908 -3.7532 -3.7407 -3.7144 -3.6868 -3.6284 -3.5647 -3.3910 -3.3693 -3.2839 -3.2577 -3.0977 -3.0715 -2.8121 -2.7971 -2.5504 -2.5439 -1.4071 -1.3962 -1.3414 -1.3357 -1.3194 -1.3096 -1.2580 -1.2549 -1.0664 -1.0645 -0.8564 -0.8476 -0.5932 -0.5565 -0.2716 -0.2680 0.1691 0.1867 2.1472 2.1556 k = 0.4796 0.3561-0.1334 ( 53219 PWs) bands (ev): -20.1840 -20.1832 -20.0343 -20.0330 -19.7910 -19.7899 -19.6991 -19.6982 -13.8222 -13.7984 -13.7391 -13.7192 -12.8250 -12.8080 -12.7626 -12.7353 -11.6528 -11.6321 -11.6156 -11.6017 -8.8412 -8.7845 -8.6760 -8.6626 -7.8895 -7.8749 -6.9341 -6.8943 -6.5635 -6.5602 -6.2652 -6.2562 -6.1236 -6.0937 -6.0244 -6.0159 -5.5303 -5.4550 -5.1160 -5.0801 -5.0274 -4.9846 -4.7545 -4.7329 -4.6138 -4.5713 -4.3912 -4.3663 -4.3402 -4.3272 -4.2530 -4.2151 -4.1683 -4.0933 -3.7314 -3.7127 -3.6871 -3.6730 -3.6359 -3.6149 -3.3998 -3.3662 -3.2878 -3.2712 -3.0860 -3.0780 -2.8071 -2.8022 -2.5460 -2.5441 -1.3989 -1.3973 -1.3412 -1.3399 -1.3134 -1.3108 -1.2593 -1.2538 -1.0670 -1.0615 -0.8524 -0.8502 -0.6106 -0.5540 -0.2734 -0.2663 0.1732 0.1838 2.1460 2.1575 highest occupied, lowest unoccupied level (ev): 0.5145 2.1411 ! total energy = -693.89556318 Ry Harris-Foulkes estimate = -693.89556319 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -784.53386326 Ry hartree contribution = 462.51499649 Ry xc contribution = -174.38100861 Ry ewald contribution = -197.49568779 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 10 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00047637 -0.00025039 0.00018259 atom 3 type 3 force = 0.00047868 -0.00042865 -0.00047654 atom 4 type 2 force = 0.00015880 0.00019821 0.00027589 atom 5 type 4 force = 0.00004501 -0.00006776 0.00003123 atom 6 type 2 force = 0.00001211 -0.00016827 0.00027348 atom 7 type 4 force = -0.00035014 0.00021751 -0.00044319 atom 8 type 4 force = -0.00003860 0.00007953 0.00012271 atom 9 type 4 force = -0.00019704 -0.00050665 0.00013660 atom 10 type 2 force = 0.00014045 0.00000918 -0.00008060 atom 11 type 2 force = 0.00008864 -0.00011806 -0.00010673 atom 12 type 4 force = 0.00021354 -0.00001287 0.00013377 atom 13 type 4 force = -0.00014330 0.00002195 -0.00033425 atom 14 type 4 force = -0.00022544 -0.00052240 0.00029312 atom 15 type 2 force = -0.00007273 -0.00014198 0.00001198 atom 16 type 3 force = 0.00047637 0.00025039 -0.00018259 atom 17 type 3 force = -0.00047868 0.00042865 0.00047654 atom 18 type 2 force = -0.00015880 -0.00019821 -0.00027589 atom 19 type 4 force = -0.00004501 0.00006776 -0.00003123 atom 20 type 2 force = -0.00001211 0.00016827 -0.00027348 atom 21 type 4 force = 0.00035014 -0.00021751 0.00044319 atom 22 type 4 force = 0.00003860 -0.00007953 -0.00012271 atom 23 type 4 force = 0.00019704 0.00050665 -0.00013660 atom 24 type 2 force = -0.00014045 -0.00000918 0.00008060 atom 25 type 2 force = -0.00008864 0.00011806 0.00010673 atom 26 type 4 force = -0.00021354 0.00001287 -0.00013377 atom 27 type 4 force = 0.00014330 -0.00002195 0.00033425 atom 28 type 4 force = 0.00022544 0.00052240 -0.00029312 atom 29 type 2 force = 0.00007273 0.00014198 -0.00001198 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = 0.00040078 -0.00007700 -0.00036274 atom 32 type 3 force = -0.00034515 -0.00050802 0.00065952 atom 33 type 2 force = -0.00015705 0.00033880 -0.00014111 atom 34 type 4 force = -0.00007250 -0.00017583 -0.00006396 atom 35 type 2 force = 0.00000362 -0.00014218 -0.00022602 atom 36 type 4 force = 0.00031649 0.00024432 0.00048515 atom 37 type 4 force = 0.00010424 0.00006519 -0.00016148 atom 38 type 4 force = 0.00017330 -0.00043120 -0.00009682 atom 39 type 2 force = -0.00006440 0.00001463 -0.00005837 atom 40 type 2 force = -0.00017445 -0.00008311 0.00018092 atom 41 type 4 force = -0.00020616 -0.00002450 -0.00014603 atom 42 type 4 force = 0.00014352 -0.00006068 0.00032186 atom 43 type 4 force = 0.00014404 -0.00060171 -0.00029910 atom 44 type 2 force = 0.00006693 -0.00029036 0.00003497 atom 45 type 3 force = -0.00040078 0.00007700 0.00036274 atom 46 type 3 force = 0.00034515 0.00050802 -0.00065952 atom 47 type 2 force = 0.00015705 -0.00033880 0.00014111 atom 48 type 4 force = 0.00007250 0.00017583 0.00006396 atom 49 type 2 force = -0.00000362 0.00014218 0.00022602 atom 50 type 4 force = -0.00031649 -0.00024432 -0.00048515 atom 51 type 4 force = -0.00010424 -0.00006519 0.00016148 atom 52 type 4 force = -0.00017330 0.00043120 0.00009682 atom 53 type 2 force = 0.00006440 -0.00001463 0.00005837 atom 54 type 2 force = 0.00017445 0.00008311 -0.00018092 atom 55 type 4 force = 0.00020616 0.00002450 0.00014603 atom 56 type 4 force = -0.00014352 0.00006068 -0.00032186 atom 57 type 4 force = -0.00014404 0.00060171 0.00029910 atom 58 type 2 force = -0.00006693 0.00029036 -0.00003497 Total force = 0.003312 Total SCF correction = 0.000176 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.05 -0.00000044 0.00000006 -0.00000199 -0.06 0.01 -0.29 0.00000006 0.00000252 -0.00000005 0.01 0.37 -0.01 -0.00000199 -0.00000005 -0.00000104 -0.29 -0.01 -0.15 number of scf cycles = 35 number of bfgs steps = 34 enthalpy old = -693.8955433561 Ry enthalpy new = -693.8955631796 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0142497169 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 4225.16396 a.u.^3 ( 626.10469 Ang^3 ) density = 1.38847 g/cm^3 CELL_PARAMETERS (angstrom) 10.811048080 -0.000893379 0.195236347 -0.000379189 4.834302295 0.001279538 -0.256461284 0.003082300 11.975053321 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.832199373 0.978404788 12.098472507 O 0.481569092 0.951547396 10.407710429 C 9.399145658 2.382030285 10.230021761 H 9.021388127 3.184542213 9.599024193 C 0.699009898 2.558105300 8.675446474 H 1.391814169 1.839857268 8.223029094 H 1.297387444 3.363421684 9.127632518 H 0.061187908 3.009673083 7.906351930 C 8.558568842 1.929678842 11.264585333 C 7.232580923 2.619976832 11.482319208 H 7.630672474 3.393404992 0.274400992 H 6.491714558 1.903692310 11.856952442 H 6.871065358 3.106752025 10.568759460 C -0.114132754 1.904001025 9.766015855 O 1.722008234 3.858086427 0.073096698 O 10.072638515 3.884943819 1.763858787 C 1.155061949 2.454460930 1.941547455 H 1.532819480 1.651949002 2.572545013 C 9.855197709 2.278385915 3.496122732 H 9.162393438 2.996633947 3.948540122 H 9.256820163 1.473069531 3.043936687 H 10.493019710 1.826818132 4.265217286 C 1.995638765 2.906812373 0.906983873 C 3.321626684 2.216514383 0.689249998 H 2.923535133 1.443086223 11.897168224 H 4.062493049 2.932798905 0.314616775 H 3.683142249 1.729739190 1.602809746 C 10.668340361 2.932490190 2.405553361 Cu 5.277103809 2.418245608 6.085784603 O 7.000992591 3.389419877 6.163027576 O 4.538093200 3.367486362 7.653481260 C 6.432473929 -0.035849033 8.025552422 H 6.809263749 0.768597557 8.654698274 C 4.320018208 0.140666832 9.382799089 H 3.626843285 4.256417200 9.836084455 H 3.721474038 0.945770505 8.930588036 H 4.957345681 0.592210017 10.152278927 C 7.273684249 4.343456874 6.994319049 C 8.599576220 0.199751434 6.772967966 H 8.455772724 0.975751592 6.005744649 H 9.340051830 4.318335416 6.398605649 H 8.962475137 0.687761759 7.685356529 C 5.133644380 4.320475214 8.294720436 O 3.553215027 1.447071338 6.008541630 O 6.016114407 1.469004853 4.518087956 C 4.121733678 4.872340248 4.146016783 H 3.744943858 4.067893658 3.516870931 C 6.234189410 4.695824383 2.788770128 H 6.927364322 0.580074015 2.335484750 H 6.832733569 3.890720710 3.240981169 H 5.596861927 4.244281198 2.019290289 C 3.280523358 0.493034341 5.177250167 C 1.954631387 4.636739781 5.398601240 H 2.098434883 3.860739623 6.165824557 H 1.214155777 0.518155799 5.772963567 H 1.591732471 4.148729456 4.486212687 C 5.420563238 0.516016001 3.876848780 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.25197, renormalised to 178.00000 total cpu time spent up to now is 12485.5 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.8 total cpu time spent up to now is 12531.3 secs total energy = -693.89027069 Ry Harris-Foulkes estimate = -692.90578423 Ry estimated scf accuracy < 0.00495016 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.78E-06, avg # of iterations = 4.6 total cpu time spent up to now is 12573.9 secs total energy = -693.89320016 Ry Harris-Foulkes estimate = -693.90234804 Ry estimated scf accuracy < 0.02896822 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.78E-06, avg # of iterations = 4.0 total cpu time spent up to now is 12604.0 secs total energy = -693.89579913 Ry Harris-Foulkes estimate = -693.89610634 Ry estimated scf accuracy < 0.00189683 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 1.0 total cpu time spent up to now is 12621.2 secs total energy = -693.89535005 Ry Harris-Foulkes estimate = -693.89584887 Ry estimated scf accuracy < 0.00116902 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.57E-07, avg # of iterations = 3.1 total cpu time spent up to now is 12646.5 secs total energy = -693.89559032 Ry Harris-Foulkes estimate = -693.89559101 Ry estimated scf accuracy < 0.00000426 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.39E-09, avg # of iterations = 5.0 total cpu time spent up to now is 12692.2 secs total energy = -693.89559785 Ry Harris-Foulkes estimate = -693.89560062 Ry estimated scf accuracy < 0.00001224 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.39E-09, avg # of iterations = 3.0 total cpu time spent up to now is 12714.6 secs total energy = -693.89559747 Ry Harris-Foulkes estimate = -693.89559835 Ry estimated scf accuracy < 0.00000368 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.07E-09, avg # of iterations = 3.0 total cpu time spent up to now is 12735.0 secs total energy = -693.89559724 Ry Harris-Foulkes estimate = -693.89559773 Ry estimated scf accuracy < 0.00000109 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.11E-10, avg # of iterations = 4.0 total cpu time spent up to now is 12764.3 secs total energy = -693.89559754 Ry Harris-Foulkes estimate = -693.89559756 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 10 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.24E-11, avg # of iterations = 3.0 Magnetic moment per site: atom: 1 charge: 8.5923 magn: 0.6250 constr: 0.0000 atom: 2 charge: 3.5013 magn: 0.0642 constr: 0.0000 atom: 3 charge: 3.5017 magn: 0.0638 constr: 0.0000 atom: 4 charge: 0.6331 magn: 0.0013 constr: 0.0000 atom: 5 charge: 0.3679 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6454 magn: 0.0017 constr: 0.0000 atom: 7 charge: 0.4294 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.3876 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4047 magn: 0.0004 constr: 0.0000 atom: 10 charge: 0.6211 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6424 magn: 0.0017 constr: 0.0000 atom: 12 charge: 0.3942 magn: -0.0001 constr: 0.0000 atom: 13 charge: 0.4257 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.3918 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6174 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.5013 magn: 0.0642 constr: 0.0000 atom: 17 charge: 3.5017 magn: 0.0638 constr: 0.0000 atom: 18 charge: 0.6331 magn: 0.0013 constr: 0.0000 atom: 19 charge: 0.3679 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6454 magn: 0.0017 constr: 0.0000 atom: 21 charge: 0.4294 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.3876 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4047 magn: 0.0004 constr: 0.0000 atom: 24 charge: 0.6211 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6424 magn: 0.0017 constr: 0.0000 atom: 26 charge: 0.3942 magn: -0.0001 constr: 0.0000 atom: 27 charge: 0.4257 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.3918 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6174 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5919 magn: 0.6250 constr: 0.0000 atom: 31 charge: 3.5029 magn: 0.0641 constr: 0.0000 atom: 32 charge: 3.5016 magn: 0.0640 constr: 0.0000 atom: 33 charge: 0.6325 magn: 0.0013 constr: 0.0000 atom: 34 charge: 0.3685 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6467 magn: 0.0017 constr: 0.0000 atom: 36 charge: 0.4295 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.3877 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4032 magn: 0.0004 constr: 0.0000 atom: 39 charge: 0.6195 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6419 magn: 0.0017 constr: 0.0000 atom: 41 charge: 0.3932 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4253 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.3910 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6189 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.5029 magn: 0.0641 constr: 0.0000 atom: 46 charge: 3.5016 magn: 0.0640 constr: 0.0000 atom: 47 charge: 0.6325 magn: 0.0013 constr: 0.0000 atom: 48 charge: 0.3685 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6467 magn: 0.0017 constr: 0.0000 atom: 50 charge: 0.4295 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.3877 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4032 magn: 0.0004 constr: 0.0000 atom: 53 charge: 0.6195 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6419 magn: 0.0017 constr: 0.0000 atom: 55 charge: 0.3932 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4253 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.3910 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6189 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 12788.1 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1564 0.3556 0.1468 ( 53262 PWs) bands (ev): -20.3081 -20.3064 -20.1562 -20.1560 -19.9188 -19.9173 -19.8328 -19.8322 -13.8586 -13.8397 -13.7809 -13.7536 -12.8777 -12.8261 -12.8085 -12.7851 -11.7212 -11.6434 -11.6179 -11.6147 -8.8780 -8.8074 -8.7211 -8.7063 -8.0200 -7.9850 -7.0178 -6.9796 -6.6905 -6.6800 -6.6519 -6.6455 -6.1844 -6.1570 -6.0652 -6.0415 -5.5534 -5.4947 -5.1390 -5.1055 -5.0683 -5.0097 -4.7812 -4.7203 -4.6913 -4.6150 -4.4899 -4.4653 -4.4189 -4.3915 -4.2856 -4.2493 -4.1683 -4.1044 -3.9122 -3.8256 -3.7959 -3.7512 -3.7348 -3.5975 -3.4690 -3.4339 -3.3381 -3.3096 -3.2351 -3.2129 -2.8754 -2.8620 -2.8288 -2.8218 -2.6752 -2.6491 -1.7916 -1.7887 -1.7118 -1.7076 -1.5749 -1.5699 -1.5291 -1.5185 -1.1597 -1.1436 -0.8415 -0.7423 -0.3955 -0.3917 0.0483 0.0556 0.4884 0.4958 k = 0.1667 0.3557-0.4272 ( 53271 PWs) bands (ev): -20.3074 -20.3070 -20.1564 -20.1558 -19.9186 -19.9175 -19.8327 -19.8324 -13.8609 -13.8377 -13.7770 -13.7574 -12.8576 -12.8446 -12.8138 -12.7825 -11.6978 -11.6540 -11.6324 -11.6124 -8.8538 -8.8095 -8.7414 -8.7102 -8.0081 -7.9943 -7.0182 -6.9804 -6.6876 -6.6838 -6.6512 -6.6450 -6.1828 -6.1517 -6.0660 -6.0497 -5.5586 -5.4868 -5.1255 -5.1085 -5.0487 -5.0443 -4.7661 -4.7403 -4.6518 -4.6083 -4.5053 -4.4944 -4.4203 -4.3915 -4.2745 -4.2149 -4.1722 -4.1499 -3.9116 -3.8562 -3.7800 -3.7638 -3.6619 -3.6332 -3.4721 -3.4230 -3.3364 -3.3161 -3.2255 -3.2231 -2.8712 -2.8595 -2.8318 -2.8298 -2.6678 -2.6496 -1.7919 -1.7902 -1.7115 -1.7086 -1.5794 -1.5700 -1.5276 -1.5178 -1.1545 -1.1500 -0.8199 -0.7601 -0.3962 -0.3877 0.0448 0.0562 0.4852 0.4972 k = 0.1616 0.3556-0.1402 ( 53240 PWs) bands (ev): -20.3080 -20.3064 -20.1565 -20.1557 -19.9184 -19.9176 -19.8328 -19.8322 -13.8667 -13.8123 -13.8072 -13.7468 -12.8719 -12.8234 -12.8086 -12.7945 -11.7003 -11.6506 -11.6307 -11.6151 -8.8545 -8.8099 -8.7293 -8.7212 -8.0252 -7.9772 -7.0364 -6.9605 -6.6914 -6.6782 -6.6552 -6.6430 -6.1766 -6.1571 -6.0770 -6.0392 -5.5828 -5.4453 -5.1691 -5.1416 -5.0438 -4.9570 -4.8112 -4.7447 -4.6882 -4.5813 -4.4921 -4.4896 -4.3990 -4.3972 -4.2684 -4.2419 -4.1884 -4.1116 -3.9116 -3.8516 -3.7911 -3.7536 -3.7011 -3.6024 -3.4640 -3.4424 -3.3339 -3.3127 -3.2354 -3.2118 -2.8748 -2.8617 -2.8307 -2.8255 -2.6703 -2.6507 -1.7925 -1.7879 -1.7131 -1.7061 -1.5716 -1.5706 -1.5300 -1.5203 -1.1594 -1.1464 -0.8101 -0.7702 -0.3958 -0.3919 0.0438 0.0616 0.4861 0.4962 k = 0.1563-1.0668 0.1472 ( 53194 PWs) bands (ev): -20.2595 -20.2594 -20.1909 -20.1905 -19.8776 -19.8772 -19.8640 -19.8634 -13.8907 -13.8902 -13.7795 -13.7788 -12.8733 -12.8729 -12.8131 -12.8124 -11.6471 -11.6458 -11.6126 -11.6114 -8.7936 -8.7932 -8.7024 -8.7016 -7.9288 -7.9283 -6.9476 -6.9467 -6.6755 -6.6749 -6.6050 -6.6045 -6.2258 -6.2248 -6.1060 -6.1052 -5.6710 -5.6709 -5.2842 -5.2836 -5.1988 -5.1984 -4.9801 -4.9797 -4.6865 -4.6861 -4.5365 -4.5359 -4.4673 -4.4662 -4.3214 -4.3204 -4.1217 -4.1209 -3.8577 -3.8571 -3.8375 -3.8362 -3.6790 -3.6786 -3.3129 -3.3118 -3.2661 -3.2649 -3.0920 -3.0906 -2.8080 -2.8071 -2.6997 -2.6993 -2.5858 -2.5852 -1.8399 -1.8398 -1.6903 -1.6898 -1.5543 -1.5540 -1.4832 -1.4827 -1.0743 -1.0733 -0.7384 -0.7382 -0.1287 -0.1281 0.0754 0.0768 0.5035 0.5043 k = 0.1666-1.0666-0.4268 ( 53170 PWs) bands (ev): -20.2595 -20.2594 -20.1909 -20.1905 -19.8776 -19.8772 -19.8640 -19.8634 -13.8908 -13.8904 -13.7794 -13.7787 -12.8715 -12.8710 -12.8150 -12.8143 -11.6451 -11.6438 -11.6145 -11.6133 -8.7919 -8.7915 -8.7041 -8.7033 -7.9306 -7.9301 -6.9422 -6.9412 -6.6758 -6.6752 -6.6045 -6.6041 -6.2167 -6.2156 -6.1207 -6.1198 -5.6632 -5.6630 -5.2900 -5.2894 -5.2203 -5.2202 -4.9723 -4.9718 -4.6740 -4.6732 -4.5485 -4.5473 -4.4479 -4.4470 -4.2805 -4.2792 -4.1711 -4.1701 -3.8655 -3.8649 -3.8392 -3.8384 -3.6647 -3.6642 -3.3104 -3.3095 -3.2777 -3.2764 -3.0897 -3.0878 -2.8090 -2.8081 -2.6723 -2.6717 -2.6084 -2.6076 -1.8408 -1.8406 -1.6903 -1.6898 -1.5547 -1.5544 -1.4818 -1.4814 -1.0739 -1.0729 -0.7394 -0.7392 -0.1268 -0.1262 0.0708 0.0722 0.5059 0.5067 k = 0.1614-1.0667-0.1398 ( 53228 PWs) bands (ev): -20.2595 -20.2594 -20.1909 -20.1905 -19.8776 -19.8772 -19.8640 -19.8634 -13.8906 -13.8902 -13.7796 -13.7789 -12.8720 -12.8715 -12.8145 -12.8138 -11.6456 -11.6443 -11.6140 -11.6128 -8.7930 -8.7926 -8.7032 -8.7024 -7.9288 -7.9283 -6.9466 -6.9457 -6.6756 -6.6750 -6.6048 -6.6044 -6.2185 -6.2174 -6.1156 -6.1147 -5.6766 -5.6765 -5.2739 -5.2736 -5.1976 -5.1971 -4.9808 -4.9802 -4.7003 -4.6997 -4.5294 -4.5284 -4.4650 -4.4644 -4.2917 -4.2905 -4.1632 -4.1624 -3.8482 -3.8469 -3.8289 -3.8285 -3.6843 -3.6839 -3.3016 -3.3005 -3.2824 -3.2817 -3.0912 -3.0898 -2.8080 -2.8070 -2.6795 -2.6791 -2.6029 -2.6021 -1.8385 -1.8384 -1.6903 -1.6897 -1.5552 -1.5549 -1.4832 -1.4827 -1.0741 -1.0731 -0.7382 -0.7379 -0.1308 -0.1302 0.0769 0.0782 0.5041 0.5049 k =-0.4794 0.3555 0.1332 ( 53219 PWs) bands (ev): -20.3074 -20.3070 -20.1564 -20.1558 -19.9186 -19.9175 -19.8326 -19.8323 -13.8606 -13.8372 -13.7775 -13.7578 -12.8645 -12.8495 -12.8049 -12.7780 -11.6771 -11.6558 -11.6405 -11.6260 -8.8696 -8.8124 -8.7218 -8.7055 -8.0080 -7.9938 -7.0192 -6.9816 -6.6864 -6.6842 -6.6525 -6.6467 -6.1778 -6.1468 -6.0675 -6.0592 -5.5572 -5.4829 -5.1421 -5.1071 -5.0594 -5.0143 -4.7940 -4.7587 -4.6608 -4.6183 -4.4838 -4.4606 -4.4064 -4.3945 -4.2818 -4.2434 -4.1920 -4.1161 -3.8595 -3.8380 -3.7787 -3.7688 -3.6899 -3.6588 -3.4678 -3.4333 -3.3391 -3.3212 -3.2226 -3.2175 -2.8727 -2.8668 -2.8285 -2.8252 -2.6634 -2.6437 -1.7909 -1.7892 -1.7118 -1.7089 -1.5722 -1.5699 -1.5248 -1.5230 -1.1543 -1.1499 -0.8276 -0.7683 -0.3985 -0.3895 0.0460 0.0581 0.4892 0.4999 k =-0.4690 0.3557-0.4408 ( 53244 PWs) bands (ev): -20.3074 -20.3070 -20.1567 -20.1555 -19.9190 -19.9171 -19.8326 -19.8323 -13.8696 -13.8099 -13.8029 -13.7506 -12.8708 -12.8396 -12.8204 -12.7651 -11.6941 -11.6714 -11.6194 -11.6151 -8.8988 -8.7926 -8.7088 -8.7075 -8.0147 -7.9869 -7.0397 -6.9646 -6.6873 -6.6830 -6.6554 -6.6439 -6.1929 -6.1314 -6.0708 -6.0547 -5.5854 -5.4293 -5.1844 -5.1296 -5.0216 -5.0123 -4.7978 -4.7825 -4.6534 -4.5797 -4.4721 -4.4703 -4.4197 -4.4095 -4.2890 -4.2255 -4.2232 -4.0768 -3.8562 -3.8402 -3.7766 -3.7743 -3.7149 -3.6445 -3.4803 -3.4152 -3.3483 -3.3179 -3.2203 -3.2191 -2.8664 -2.8644 -2.8307 -2.8290 -2.6726 -2.6342 -1.7925 -1.7892 -1.7133 -1.7076 -1.5783 -1.5734 -1.5219 -1.5184 -1.1547 -1.1465 -0.8590 -0.7399 -0.3999 -0.3850 0.0401 0.0616 0.4839 0.5051 k =-0.4795-1.0668 0.1336 ( 53184 PWs) bands (ev): -20.2595 -20.2594 -20.1909 -20.1905 -19.8776 -19.8772 -19.8641 -19.8634 -13.8921 -13.8916 -13.7780 -13.7773 -12.8651 -12.8647 -12.8217 -12.8210 -11.6348 -11.6338 -11.6243 -11.6233 -8.7740 -8.7737 -8.7230 -8.7221 -7.9318 -7.9313 -6.9423 -6.9414 -6.6734 -6.6729 -6.6047 -6.6042 -6.2277 -6.2265 -6.1039 -6.1030 -5.6680 -5.6679 -5.2920 -5.2913 -5.1890 -5.1886 -5.0064 -5.0061 -4.6367 -4.6362 -4.5714 -4.5703 -4.4688 -4.4680 -4.2763 -4.2751 -4.1736 -4.1722 -3.8678 -3.8669 -3.8385 -3.8373 -3.6697 -3.6696 -3.2900 -3.2890 -3.2590 -3.2577 -3.1077 -3.1061 -2.8083 -2.8074 -2.6823 -2.6817 -2.6099 -2.6089 -1.8383 -1.8382 -1.6895 -1.6889 -1.5563 -1.5560 -1.4838 -1.4834 -1.0736 -1.0726 -0.7307 -0.7305 -0.1278 -0.1272 0.0770 0.0784 0.4990 0.4997 k =-0.4691-1.0667-0.4404 ( 53192 PWs) bands (ev): -20.2595 -20.2594 -20.1909 -20.1905 -19.8776 -19.8772 -19.8641 -19.8634 -13.8924 -13.8919 -13.7777 -13.7770 -12.8662 -12.8659 -12.8204 -12.8199 -11.6371 -11.6365 -11.6217 -11.6211 -8.7733 -8.7730 -8.7235 -8.7226 -7.9337 -7.9332 -6.9374 -6.9364 -6.6737 -6.6732 -6.6044 -6.6039 -6.2323 -6.2313 -6.0997 -6.0988 -5.6702 -5.6700 -5.2876 -5.2871 -5.2173 -5.2173 -4.9742 -4.9738 -4.6627 -4.6622 -4.5603 -4.5589 -4.4551 -4.4545 -4.3078 -4.3068 -4.1316 -4.1303 -3.8974 -3.8971 -3.8362 -3.8350 -3.6591 -3.6591 -3.3043 -3.3036 -3.2458 -3.2442 -3.1023 -3.1008 -2.8090 -2.8082 -2.6995 -2.6990 -2.5952 -2.5945 -1.8396 -1.8395 -1.6903 -1.6897 -1.5586 -1.5584 -1.4803 -1.4799 -1.0741 -1.0731 -0.7305 -0.7302 -0.1282 -0.1276 0.0753 0.0766 0.4996 0.5004 k =-0.1563 0.3556-0.1470 ( 53262 PWs) bands (ev): -20.3081 -20.3064 -20.1562 -20.1560 -19.9188 -19.9173 -19.8328 -19.8322 -13.8586 -13.8397 -13.7808 -13.7537 -12.8776 -12.8263 -12.8083 -12.7851 -11.7212 -11.6433 -11.6181 -11.6145 -8.8779 -8.8076 -8.7217 -8.7058 -8.0201 -7.9849 -7.0178 -6.9796 -6.6904 -6.6800 -6.6518 -6.6455 -6.1847 -6.1566 -6.0651 -6.0417 -5.5534 -5.4945 -5.1402 -5.1043 -5.0684 -5.0098 -4.7814 -4.7205 -4.6913 -4.6149 -4.4899 -4.4651 -4.4196 -4.3905 -4.2860 -4.2480 -4.1693 -4.1041 -3.9120 -3.8261 -3.7958 -3.7512 -3.7346 -3.5979 -3.4689 -3.4339 -3.3384 -3.3093 -3.2351 -3.2128 -2.8755 -2.8619 -2.8300 -2.8208 -2.6752 -2.6490 -1.7920 -1.7883 -1.7117 -1.7077 -1.5745 -1.5704 -1.5285 -1.5189 -1.1598 -1.1436 -0.8414 -0.7424 -0.3955 -0.3916 0.0477 0.0561 0.4873 0.4970 k =-0.1667 0.3555 0.4270 ( 53271 PWs) bands (ev): -20.3074 -20.3070 -20.1564 -20.1558 -19.9186 -19.9175 -19.8326 -19.8324 -13.8610 -13.8375 -13.7771 -13.7573 -12.8574 -12.8447 -12.8139 -12.7824 -11.6978 -11.6537 -11.6328 -11.6124 -8.8534 -8.8096 -8.7423 -8.7095 -8.0082 -7.9942 -7.0179 -6.9808 -6.6870 -6.6845 -6.6510 -6.6451 -6.1831 -6.1514 -6.0654 -6.0503 -5.5586 -5.4869 -5.1253 -5.1082 -5.0487 -5.0448 -4.7666 -4.7403 -4.6515 -4.6084 -4.5053 -4.4938 -4.4209 -4.3915 -4.2744 -4.2136 -4.1731 -4.1499 -3.9113 -3.8565 -3.7805 -3.7632 -3.6615 -3.6339 -3.4722 -3.4229 -3.3366 -3.3159 -3.2263 -3.2222 -2.8714 -2.8594 -2.8311 -2.8304 -2.6681 -2.6493 -1.7926 -1.7895 -1.7116 -1.7086 -1.5789 -1.5707 -1.5263 -1.5188 -1.1549 -1.1497 -0.8199 -0.7602 -0.3958 -0.3880 0.0448 0.0562 0.4844 0.4981 k =-0.1615 0.3555 0.1400 ( 53240 PWs) bands (ev): -20.3080 -20.3065 -20.1565 -20.1557 -19.9184 -19.9176 -19.8328 -19.8322 -13.8667 -13.8122 -13.8072 -13.7468 -12.8719 -12.8235 -12.8086 -12.7944 -11.7003 -11.6508 -11.6301 -11.6154 -8.8542 -8.8103 -8.7296 -8.7208 -8.0251 -7.9771 -7.0362 -6.9608 -6.6913 -6.6784 -6.6552 -6.6430 -6.1769 -6.1568 -6.0766 -6.0394 -5.5828 -5.4452 -5.1699 -5.1407 -5.0439 -4.9572 -4.8115 -4.7451 -4.6882 -4.5813 -4.4916 -4.4895 -4.4001 -4.3963 -4.2681 -4.2420 -4.1886 -4.1114 -3.9113 -3.8516 -3.7912 -3.7534 -3.7017 -3.6022 -3.4639 -3.4425 -3.3345 -3.3122 -3.2349 -3.2122 -2.8747 -2.8617 -2.8318 -2.8246 -2.6703 -2.6507 -1.7928 -1.7876 -1.7130 -1.7062 -1.5715 -1.5706 -1.5300 -1.5204 -1.1595 -1.1464 -0.8101 -0.7702 -0.3962 -0.3915 0.0438 0.0616 0.4856 0.4967 k = 0.4794 0.3557-0.1334 ( 53219 PWs) bands (ev): -20.3074 -20.3070 -20.1564 -20.1558 -19.9186 -19.9175 -19.8326 -19.8323 -13.8607 -13.8370 -13.7777 -13.7577 -12.8645 -12.8495 -12.8049 -12.7780 -11.6771 -11.6560 -11.6403 -11.6261 -8.8697 -8.8124 -8.7212 -8.7061 -8.0079 -7.9939 -7.0193 -6.9815 -6.6865 -6.6841 -6.6524 -6.6467 -6.1777 -6.1468 -6.0679 -6.0589 -5.5571 -5.4831 -5.1409 -5.1084 -5.0597 -5.0138 -4.7940 -4.7586 -4.6612 -4.6183 -4.4839 -4.4605 -4.4054 -4.3951 -4.2819 -4.2437 -4.1916 -4.1161 -3.8594 -3.8381 -3.7780 -3.7694 -3.6901 -3.6588 -3.4677 -3.4334 -3.3389 -3.3215 -3.2217 -3.2183 -2.8724 -2.8670 -2.8297 -2.8242 -2.6632 -2.6439 -1.7913 -1.7888 -1.7118 -1.7089 -1.5725 -1.5696 -1.5254 -1.5225 -1.1540 -1.1502 -0.8276 -0.7684 -0.3980 -0.3901 0.0459 0.0582 0.4887 0.5004 ------ SPIN DOWN ---------- k = 0.1564 0.3556 0.1468 ( 53262 PWs) bands (ev): -20.1934 -20.1917 -20.0432 -20.0429 -19.7992 -19.7977 -19.7075 -19.7069 -13.8297 -13.8110 -13.7525 -13.7252 -12.8467 -12.7963 -12.7750 -12.7529 -11.7055 -11.6274 -11.6018 -11.5982 -8.8564 -8.7835 -8.6856 -8.6707 -7.9110 -7.8748 -6.9419 -6.9022 -6.5743 -6.5658 -6.2756 -6.2625 -6.1402 -6.1118 -6.0278 -6.0067 -5.5371 -5.4781 -5.1198 -5.0866 -5.0565 -4.9901 -4.7630 -4.7010 -4.6430 -4.5821 -4.4006 -4.3792 -4.3656 -4.3395 -4.2590 -4.2292 -4.1494 -4.0889 -3.7700 -3.7487 -3.7052 -3.7007 -3.6687 -3.5597 -3.4071 -3.3626 -3.2999 -3.2698 -3.1121 -3.0771 -2.8238 -2.8040 -2.5609 -2.5538 -1.4145 -1.4044 -1.3510 -1.3428 -1.3295 -1.3196 -1.2646 -1.2607 -1.0761 -1.0715 -0.8623 -0.8535 -0.6302 -0.5356 -0.2801 -0.2764 0.1655 0.1723 2.1420 2.1463 k = 0.1667 0.3557-0.4272 ( 53271 PWs) bands (ev): -20.1928 -20.1923 -20.0433 -20.0427 -19.7990 -19.7978 -19.7073 -19.7070 -13.8322 -13.8089 -13.7485 -13.7290 -12.8278 -12.8123 -12.7818 -12.7502 -11.6819 -11.6377 -11.6164 -11.5962 -8.8332 -8.7880 -8.7034 -8.6736 -7.8989 -7.8845 -6.9425 -6.9029 -6.5722 -6.5688 -6.2720 -6.2641 -6.1354 -6.1081 -6.0299 -6.0154 -5.5423 -5.4699 -5.1119 -5.0884 -5.0325 -5.0259 -4.7437 -4.7259 -4.6115 -4.5752 -4.4170 -4.4070 -4.3567 -4.3308 -4.2555 -4.1977 -4.1591 -4.1362 -3.7725 -3.7306 -3.7192 -3.6994 -3.6239 -3.5831 -3.4156 -3.3691 -3.2915 -3.2660 -3.0996 -3.0906 -2.8175 -2.8079 -2.5583 -2.5568 -1.4118 -1.4061 -1.3489 -1.3470 -1.3271 -1.3235 -1.2663 -1.2606 -1.0758 -1.0706 -0.8604 -0.8571 -0.6103 -0.5523 -0.2815 -0.2740 0.1626 0.1732 2.1385 2.1489 k = 0.1616 0.3556-0.1402 ( 53240 PWs) bands (ev): -20.1934 -20.1917 -20.0435 -20.0426 -19.7988 -19.7980 -19.7075 -19.7068 -13.8378 -13.7832 -13.7791 -13.7184 -12.8410 -12.7919 -12.7786 -12.7606 -11.6844 -11.6344 -11.6147 -11.5988 -8.8328 -8.7892 -8.6922 -8.6839 -7.9165 -7.8666 -6.9615 -6.8822 -6.5756 -6.5640 -6.2816 -6.2596 -6.1262 -6.1106 -6.0424 -6.0066 -5.5668 -5.4286 -5.1538 -5.1169 -5.0318 -4.9391 -4.7954 -4.7239 -4.6412 -4.5510 -4.4143 -4.3901 -4.3479 -4.3335 -4.2494 -4.2212 -4.1710 -4.1003 -3.7618 -3.7498 -3.7229 -3.6967 -3.6367 -3.5733 -3.4009 -3.3790 -3.2941 -3.2694 -3.1074 -3.0815 -2.8208 -2.8059 -2.5608 -2.5547 -1.4137 -1.4029 -1.3509 -1.3446 -1.3290 -1.3185 -1.2648 -1.2621 -1.0743 -1.0735 -0.8628 -0.8551 -0.6000 -0.5632 -0.2800 -0.2769 0.1604 0.1776 2.1398 2.1477 k = 0.1563-1.0668 0.1472 ( 53194 PWs) bands (ev): -20.1436 -20.1435 -20.0785 -20.0781 -19.7573 -19.7569 -19.7391 -19.7384 -13.8626 -13.8621 -13.7515 -13.7509 -12.8450 -12.8446 -12.7789 -12.7783 -11.6313 -11.6300 -11.5962 -11.5950 -8.7735 -8.7731 -8.6653 -8.6645 -7.8165 -7.8160 -6.8687 -6.8677 -6.5222 -6.5217 -6.2561 -6.2556 -6.1825 -6.1814 -6.0715 -6.0708 -5.6568 -5.6566 -5.2675 -5.2670 -5.1763 -5.1759 -4.9564 -4.9560 -4.6459 -4.6453 -4.4356 -4.4353 -4.4179 -4.4165 -4.3082 -4.3074 -4.1099 -4.1090 -3.8006 -3.7993 -3.7231 -3.7224 -3.6187 -3.6182 -3.2782 -3.2771 -3.2035 -3.2026 -2.9793 -2.9776 -2.5712 -2.5702 -2.5283 -2.5273 -1.4041 -1.4031 -1.3846 -1.3839 -1.2981 -1.2977 -1.2507 -1.2504 -1.0513 -1.0507 -0.6896 -0.6885 -0.5316 -0.5314 -0.0976 -0.0970 0.2268 0.2281 2.1476 2.1487 k = 0.1666-1.0666-0.4268 ( 53170 PWs) bands (ev): -20.1436 -20.1435 -20.0785 -20.0781 -19.7573 -19.7569 -19.7391 -19.7384 -13.8627 -13.8622 -13.7514 -13.7508 -12.8432 -12.8428 -12.7807 -12.7801 -11.6293 -11.6279 -11.5982 -11.5970 -8.7719 -8.7714 -8.6668 -8.6660 -7.8185 -7.8179 -6.8630 -6.8620 -6.5217 -6.5212 -6.2564 -6.2558 -6.1721 -6.1709 -6.0882 -6.0873 -5.6507 -5.6505 -5.2737 -5.2730 -5.1926 -5.1924 -4.9489 -4.9484 -4.6427 -4.6420 -4.4453 -4.4439 -4.3934 -4.3926 -4.2673 -4.2661 -4.1610 -4.1600 -3.8050 -3.8036 -3.7047 -3.7044 -3.6294 -3.6289 -3.2705 -3.2694 -3.2196 -3.2185 -2.9712 -2.9694 -2.5716 -2.5706 -2.5282 -2.5272 -1.4204 -1.4192 -1.3681 -1.3673 -1.2992 -1.2987 -1.2503 -1.2500 -1.0509 -1.0503 -0.6891 -0.6879 -0.5326 -0.5324 -0.0960 -0.0955 0.2245 0.2258 2.1484 2.1495 k = 0.1614-1.0667-0.1398 ( 53228 PWs) bands (ev): -20.1436 -20.1435 -20.0785 -20.0781 -19.7573 -19.7569 -19.7391 -19.7384 -13.8625 -13.8620 -13.7517 -13.7510 -12.8437 -12.8433 -12.7802 -12.7796 -11.6298 -11.6284 -11.5977 -11.5964 -8.7730 -8.7726 -8.6659 -8.6651 -7.8167 -7.8161 -6.8676 -6.8667 -6.5221 -6.5216 -6.2559 -6.2554 -6.1738 -6.1726 -6.0829 -6.0820 -5.6628 -5.6627 -5.2570 -5.2567 -5.1768 -5.1762 -4.9553 -4.9547 -4.6547 -4.6540 -4.4465 -4.4451 -4.4018 -4.4010 -4.2789 -4.2778 -4.1519 -4.1511 -3.7989 -3.7976 -3.6888 -3.6884 -3.6427 -3.6423 -3.2735 -3.2724 -3.2113 -3.2104 -2.9767 -2.9750 -2.5709 -2.5699 -2.5281 -2.5271 -1.4126 -1.4114 -1.3742 -1.3734 -1.3007 -1.3003 -1.2505 -1.2502 -1.0512 -1.0506 -0.6896 -0.6885 -0.5308 -0.5306 -0.0987 -0.0982 0.2274 0.2286 2.1483 2.1493 k =-0.4794 0.3555 0.1332 ( 53219 PWs) bands (ev): -20.1928 -20.1923 -20.0434 -20.0427 -19.7990 -19.7978 -19.7073 -19.7070 -13.8319 -13.8084 -13.7490 -13.7294 -12.8345 -12.8179 -12.7726 -12.7455 -11.6609 -11.6400 -11.6242 -11.6099 -8.8478 -8.7916 -8.6838 -8.6692 -7.8989 -7.8840 -6.9434 -6.9040 -6.5719 -6.5686 -6.2746 -6.2663 -6.1317 -6.1021 -6.0322 -6.0248 -5.5406 -5.4654 -5.1279 -5.0891 -5.0374 -4.9957 -4.7644 -4.7429 -4.6210 -4.5806 -4.3996 -4.3745 -4.3495 -4.3363 -4.2617 -4.2237 -4.1772 -4.1027 -3.7413 -3.7222 -3.6956 -3.6817 -3.6440 -3.6232 -3.4095 -3.3762 -3.2993 -3.2816 -3.0956 -3.0880 -2.8157 -2.8111 -2.5563 -2.5552 -1.4052 -1.4042 -1.3511 -1.3488 -1.3222 -1.3204 -1.2661 -1.2610 -1.0753 -1.0702 -0.8601 -0.8564 -0.6174 -0.5607 -0.2822 -0.2747 0.1642 0.1750 2.1386 2.1496 k =-0.4690 0.3557-0.4408 ( 53244 PWs) bands (ev): -20.1928 -20.1923 -20.0437 -20.0424 -19.7994 -19.7975 -19.7073 -19.7070 -13.8409 -13.7808 -13.7746 -13.7223 -12.8416 -12.8062 -12.7891 -12.7326 -11.6780 -11.6558 -11.6029 -11.5989 -8.8769 -8.7710 -8.6719 -8.6711 -7.9058 -7.8767 -6.9648 -6.8861 -6.5738 -6.5674 -6.2767 -6.2638 -6.1440 -6.0866 -6.0357 -6.0218 -5.5694 -5.4116 -5.1697 -5.1081 -5.0075 -4.9907 -4.7717 -4.7584 -4.6172 -4.5509 -4.3841 -4.3676 -4.3634 -4.3623 -4.2653 -4.2104 -4.2086 -4.0611 -3.7387 -3.7354 -3.7015 -3.7003 -3.6398 -3.6077 -3.4219 -3.3594 -3.3057 -3.2764 -3.0995 -3.0846 -2.8178 -2.8084 -2.5564 -2.5545 -1.4068 -1.4064 -1.3501 -1.3472 -1.3255 -1.3222 -1.2678 -1.2570 -1.0773 -1.0669 -0.8603 -0.8555 -0.6457 -0.5327 -0.2845 -0.2716 0.1586 0.1791 2.1335 2.1552 k =-0.4795-1.0668 0.1336 ( 53184 PWs) bands (ev): -20.1436 -20.1435 -20.0785 -20.0781 -19.7573 -19.7569 -19.7391 -19.7384 -13.8640 -13.8635 -13.7501 -13.7494 -12.8367 -12.8364 -12.7875 -12.7869 -11.6189 -11.6179 -11.6081 -11.6071 -8.7541 -8.7538 -8.6858 -8.6848 -7.8196 -7.8190 -6.8637 -6.8627 -6.5219 -6.5214 -6.2512 -6.2507 -6.1828 -6.1815 -6.0713 -6.0703 -5.6551 -5.6550 -5.2762 -5.2756 -5.1689 -5.1686 -4.9825 -4.9822 -4.6050 -4.6045 -4.4734 -4.4718 -4.4068 -4.4061 -4.2594 -4.2582 -4.1620 -4.1608 -3.8049 -3.8035 -3.7184 -3.7179 -3.6340 -3.6339 -3.2516 -3.2504 -3.1910 -3.1900 -2.9942 -2.9924 -2.5713 -2.5702 -2.5274 -2.5264 -1.4077 -1.4066 -1.3860 -1.3850 -1.3013 -1.3008 -1.2504 -1.2501 -1.0519 -1.0513 -0.6890 -0.6878 -0.5249 -0.5247 -0.0967 -0.0961 0.2273 0.2286 2.1474 2.1485 k =-0.4691-1.0667-0.4404 ( 53192 PWs) bands (ev): -20.1436 -20.1435 -20.0785 -20.0781 -19.7573 -19.7569 -19.7391 -19.7384 -13.8643 -13.8638 -13.7497 -13.7491 -12.8378 -12.8374 -12.7865 -12.7859 -11.6212 -11.6206 -11.6054 -11.6048 -8.7532 -8.7529 -8.6863 -8.6855 -7.8215 -7.8210 -6.8583 -6.8573 -6.5217 -6.5212 -6.2522 -6.2519 -6.1886 -6.1872 -6.0658 -6.0649 -5.6573 -5.6571 -5.2724 -5.2719 -5.1973 -5.1972 -4.9476 -4.9472 -4.6292 -4.6287 -4.4586 -4.4568 -4.4008 -4.4006 -4.2936 -4.2925 -4.1201 -4.1188 -3.8049 -3.8038 -3.7502 -3.7499 -3.6153 -3.6152 -3.2606 -3.2596 -3.1845 -3.1834 -2.9916 -2.9899 -2.5752 -2.5741 -2.5245 -2.5236 -1.3989 -1.3981 -1.3963 -1.3960 -1.2981 -1.2977 -1.2518 -1.2515 -1.0520 -1.0514 -0.6892 -0.6881 -0.5240 -0.5238 -0.0964 -0.0959 0.2256 0.2268 2.1470 2.1480 k =-0.1563 0.3556-0.1470 ( 53262 PWs) bands (ev): -20.1934 -20.1917 -20.0432 -20.0429 -19.7992 -19.7977 -19.7075 -19.7069 -13.8297 -13.8111 -13.7524 -13.7252 -12.8467 -12.7965 -12.7749 -12.7529 -11.7055 -11.6273 -11.6020 -11.5980 -8.8563 -8.7837 -8.6862 -8.6701 -7.9111 -7.8747 -6.9419 -6.9022 -6.5743 -6.5658 -6.2757 -6.2623 -6.1407 -6.1114 -6.0277 -6.0069 -5.5371 -5.4780 -5.1209 -5.0856 -5.0565 -4.9901 -4.7632 -4.7012 -4.6430 -4.5820 -4.4006 -4.3792 -4.3660 -4.3385 -4.2594 -4.2281 -4.1504 -4.0886 -3.7700 -3.7488 -3.7052 -3.7005 -3.6688 -3.5598 -3.4070 -3.3628 -3.3003 -3.2695 -3.1121 -3.0770 -2.8240 -2.8040 -2.5611 -2.5536 -1.4146 -1.4041 -1.3511 -1.3429 -1.3290 -1.3201 -1.2647 -1.2606 -1.0763 -1.0714 -0.8624 -0.8535 -0.6302 -0.5356 -0.2800 -0.2765 0.1652 0.1727 2.1408 2.1475 k =-0.1667 0.3555 0.4270 ( 53271 PWs) bands (ev): -20.1928 -20.1923 -20.0433 -20.0427 -19.7990 -19.7978 -19.7073 -19.7070 -13.8323 -13.8087 -13.7486 -13.7290 -12.8277 -12.8125 -12.7819 -12.7501 -11.6819 -11.6374 -11.6168 -11.5961 -8.8328 -8.7882 -8.7043 -8.6728 -7.8990 -7.8843 -6.9422 -6.9033 -6.5721 -6.5689 -6.2715 -6.2647 -6.1357 -6.1077 -6.0293 -6.0161 -5.5423 -5.4699 -5.1117 -5.0880 -5.0323 -5.0267 -4.7441 -4.7259 -4.6112 -4.5754 -4.4173 -4.4065 -4.3567 -4.3310 -4.2554 -4.1964 -4.1601 -4.1363 -3.7725 -3.7309 -3.7187 -3.6995 -3.6237 -3.5835 -3.4156 -3.3692 -3.2920 -3.2655 -3.0997 -3.0904 -2.8177 -2.8077 -2.5587 -2.5565 -1.4119 -1.4059 -1.3497 -1.3462 -1.3260 -1.3246 -1.2662 -1.2607 -1.0759 -1.0705 -0.8614 -0.8561 -0.6103 -0.5524 -0.2811 -0.2743 0.1628 0.1730 2.1380 2.1495 k =-0.1615 0.3555 0.1400 ( 53240 PWs) bands (ev): -20.1934 -20.1917 -20.0435 -20.0426 -19.7988 -19.7980 -19.7075 -19.7068 -13.8378 -13.7832 -13.7791 -13.7184 -12.8410 -12.7920 -12.7786 -12.7605 -11.6844 -11.6346 -11.6141 -11.5991 -8.8325 -8.7896 -8.6927 -8.6833 -7.9165 -7.8665 -6.9613 -6.8825 -6.5756 -6.5640 -6.2813 -6.2600 -6.1264 -6.1104 -6.0420 -6.0068 -5.5669 -5.4285 -5.1544 -5.1161 -5.0318 -4.9393 -4.7955 -4.7243 -4.6411 -4.5511 -4.4147 -4.3894 -4.3471 -4.3342 -4.2487 -4.2217 -4.1713 -4.1001 -3.7614 -3.7497 -3.7230 -3.6968 -3.6371 -3.5731 -3.4006 -3.3794 -3.2946 -3.2690 -3.1073 -3.0814 -2.8208 -2.8058 -2.5611 -2.5545 -1.4137 -1.4028 -1.3508 -1.3451 -1.3286 -1.3188 -1.2650 -1.2619 -1.0748 -1.0730 -0.8633 -0.8546 -0.6000 -0.5633 -0.2801 -0.2767 0.1604 0.1776 2.1395 2.1480 k = 0.4794 0.3557-0.1334 ( 53219 PWs) bands (ev): -20.1928 -20.1923 -20.0434 -20.0427 -19.7990 -19.7978 -19.7073 -19.7070 -13.8320 -13.8082 -13.7492 -13.7293 -12.8345 -12.8179 -12.7726 -12.7456 -11.6609 -11.6402 -11.6240 -11.6100 -8.8479 -8.7916 -8.6831 -8.6699 -7.8988 -7.8842 -6.9435 -6.9039 -6.5719 -6.5686 -6.2749 -6.2660 -6.1318 -6.1019 -6.0327 -6.0243 -5.5406 -5.4656 -5.1268 -5.0903 -5.0377 -4.9953 -4.7644 -4.7428 -4.6215 -4.5805 -4.3990 -4.3749 -4.3490 -4.3365 -4.2618 -4.2239 -4.1771 -4.1026 -3.7409 -3.7228 -3.6957 -3.6815 -3.6442 -3.6232 -3.4093 -3.3764 -3.2990 -3.2819 -3.0957 -3.0878 -2.8157 -2.8110 -2.5567 -2.5547 -1.4055 -1.4038 -1.3506 -1.3493 -1.3226 -1.3200 -1.2663 -1.2608 -1.0755 -1.0700 -0.8594 -0.8572 -0.6173 -0.5608 -0.2818 -0.2750 0.1643 0.1749 2.1384 2.1498 highest occupied, lowest unoccupied level (ev): 0.5067 2.1335 ! total energy = -693.89559754 Ry Harris-Foulkes estimate = -693.89559755 Ry estimated scf accuracy < 9.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -785.90707788 Ry hartree contribution = 463.14387323 Ry xc contribution = -174.38175966 Ry ewald contribution = -196.75063323 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 10 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00072509 -0.00028715 0.00049265 atom 3 type 3 force = 0.00083920 -0.00034682 -0.00050633 atom 4 type 2 force = 0.00002856 0.00019383 0.00018133 atom 5 type 4 force = 0.00016464 -0.00003212 0.00019509 atom 6 type 2 force = -0.00027301 -0.00026030 0.00016710 atom 7 type 4 force = -0.00022243 0.00019457 -0.00048126 atom 8 type 4 force = 0.00002759 0.00019562 0.00001646 atom 9 type 4 force = 0.00013081 -0.00051849 0.00033974 atom 10 type 2 force = 0.00016610 0.00003144 -0.00016162 atom 11 type 2 force = 0.00015747 -0.00038138 0.00004460 atom 12 type 4 force = 0.00004622 0.00001691 0.00002710 atom 13 type 4 force = -0.00017377 0.00014076 -0.00032664 atom 14 type 4 force = -0.00025089 -0.00040801 0.00034866 atom 15 type 2 force = -0.00029640 -0.00017614 -0.00024753 atom 16 type 3 force = 0.00072509 0.00028715 -0.00049265 atom 17 type 3 force = -0.00083920 0.00034682 0.00050633 atom 18 type 2 force = -0.00002856 -0.00019383 -0.00018133 atom 19 type 4 force = -0.00016464 0.00003212 -0.00019509 atom 20 type 2 force = 0.00027301 0.00026030 -0.00016710 atom 21 type 4 force = 0.00022243 -0.00019457 0.00048126 atom 22 type 4 force = -0.00002759 -0.00019562 -0.00001646 atom 23 type 4 force = -0.00013081 0.00051849 -0.00033974 atom 24 type 2 force = -0.00016610 -0.00003144 0.00016162 atom 25 type 2 force = -0.00015747 0.00038138 -0.00004460 atom 26 type 4 force = -0.00004622 -0.00001691 -0.00002710 atom 27 type 4 force = 0.00017377 -0.00014076 0.00032664 atom 28 type 4 force = 0.00025089 0.00040801 -0.00034866 atom 29 type 2 force = 0.00029640 0.00017614 0.00024753 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = 0.00070349 0.00005458 -0.00050281 atom 32 type 3 force = -0.00064411 -0.00030633 0.00069432 atom 33 type 2 force = -0.00020736 0.00020847 -0.00014449 atom 34 type 4 force = -0.00014398 -0.00009188 -0.00016599 atom 35 type 2 force = 0.00026416 -0.00025289 -0.00002364 atom 36 type 4 force = 0.00022973 0.00023289 0.00050738 atom 37 type 4 force = -0.00000122 0.00024025 -0.00008614 atom 38 type 4 force = -0.00014338 -0.00044886 -0.00028859 atom 39 type 2 force = -0.00011193 -0.00011130 -0.00006170 atom 40 type 2 force = -0.00021682 -0.00037930 -0.00006633 atom 41 type 4 force = -0.00002979 0.00004626 -0.00005261 atom 42 type 4 force = 0.00013082 0.00007534 0.00035087 atom 43 type 4 force = 0.00019143 -0.00046878 -0.00032903 atom 44 type 2 force = 0.00032446 -0.00044394 0.00015209 atom 45 type 3 force = -0.00070349 -0.00005458 0.00050281 atom 46 type 3 force = 0.00064411 0.00030633 -0.00069432 atom 47 type 2 force = 0.00020736 -0.00020847 0.00014449 atom 48 type 4 force = 0.00014398 0.00009188 0.00016599 atom 49 type 2 force = -0.00026416 0.00025289 0.00002364 atom 50 type 4 force = -0.00022973 -0.00023289 -0.00050738 atom 51 type 4 force = 0.00000122 -0.00024025 0.00008614 atom 52 type 4 force = 0.00014338 0.00044886 0.00028859 atom 53 type 2 force = 0.00011193 0.00011130 0.00006170 atom 54 type 2 force = 0.00021682 0.00037930 0.00006633 atom 55 type 4 force = 0.00002979 -0.00004626 0.00005261 atom 56 type 4 force = -0.00013082 -0.00007534 -0.00035087 atom 57 type 4 force = -0.00019143 0.00046878 0.00032903 atom 58 type 2 force = -0.00032446 0.00044394 -0.00015209 Total force = 0.003939 Total SCF correction = 0.000222 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.09 0.00000133 -0.00000007 -0.00000415 0.20 -0.01 -0.61 -0.00000007 0.00000186 -0.00000028 -0.01 0.27 -0.04 -0.00000415 -0.00000028 -0.00000140 -0.61 -0.04 -0.21 number of scf cycles = 36 number of bfgs steps = 35 enthalpy old = -693.8955631796 Ry enthalpy new = -693.8955975424 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0213675633 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 4231.38600 a.u.^3 ( 627.02671 Ang^3 ) density = 1.38643 g/cm^3 CELL_PARAMETERS (angstrom) 10.810489290 -0.000378006 0.190771065 -0.000142098 4.842244509 0.001239810 -0.261309847 0.002951985 11.973655990 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.827973425 0.979538377 12.092296085 O 0.476613742 0.951553708 10.406170200 C 9.395205468 2.385325455 10.225748134 H 9.016950989 3.186797823 9.593816068 C 0.694561886 2.560496850 8.675407082 H 1.386906034 1.842475771 8.221965169 H 1.292975509 3.366039072 9.127238031 H 0.055100726 3.010877543 7.907046459 C 8.554520336 1.931967002 11.259690769 C 7.228814436 2.622122209 11.478744746 H 7.632732540 3.395569971 0.272200561 H 6.488590086 1.905530139 11.853778608 H 6.866163221 3.108184700 10.565174457 C -0.117934567 1.905743212 9.765984111 O 1.721063920 3.865280111 0.073370780 O 10.072423603 3.893264780 1.759496675 C 1.153831877 2.459493033 1.939918740 H 1.532086356 1.658020665 2.571850796 C 9.854475459 2.284321637 3.490259783 H 9.162131310 3.002342716 3.943701706 H 9.256061836 1.478779416 3.038428833 H 10.493936629 1.833940945 4.258620416 C 1.994517009 2.912851486 0.905976096 C 3.320222909 2.222696279 0.686922118 H 2.916304805 1.449248516 11.893466314 H 4.060447259 2.939288349 0.311888267 H 3.682874124 1.736633788 1.600492408 C 10.666971912 2.939075275 2.399682764 Cu 5.274518678 2.422409244 6.082833432 O 6.996531312 3.395739723 6.158972690 O 4.536719152 3.370367812 7.652259679 C 6.428555680 -0.037024182 8.021238584 H 6.805890568 0.766727161 8.651189651 C 4.317084983 0.139211446 9.378759071 H 3.624233444 4.263532195 9.833079427 H 3.718907047 0.944355763 8.926077438 H 4.955687004 0.590077426 10.147486084 C 7.269559905 4.349836368 6.989974330 C 8.595182365 0.197793709 6.767747640 H 8.450733451 0.973712901 6.000569698 H 9.335265810 4.324034556 6.393005529 H 8.958978631 0.684884316 7.680373818 C 5.130675809 4.325879612 8.291208648 O 3.552506044 1.449078765 6.006694174 O 6.012318193 1.474450676 4.513407196 C 4.120481665 4.881842670 4.144428280 H 3.743146777 4.078091326 3.514477213 C 6.231952373 4.705607042 2.786907804 H 6.924803901 0.581286293 2.332587437 H 6.830130298 3.900462725 3.239589426 H 5.593350341 4.254741061 2.018180790 C 3.279477440 0.494982120 5.175692544 C 1.953854980 4.647024779 5.397919224 H 2.098303894 3.871105587 6.165097166 H 1.213771535 0.520783932 5.772661346 H 1.590058714 4.159934171 4.485293057 C 5.418361547 0.518938876 3.874458227 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.24115, renormalised to 178.00000 total cpu time spent up to now is 12808.6 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 total cpu time spent up to now is 12853.7 secs total energy = -693.89085426 Ry Harris-Foulkes estimate = -692.94695613 Ry estimated scf accuracy < 0.00451551 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.54E-06, avg # of iterations = 4.6 total cpu time spent up to now is 12896.0 secs total energy = -693.89347691 Ry Harris-Foulkes estimate = -693.90169535 Ry estimated scf accuracy < 0.02593423 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.54E-06, avg # of iterations = 4.0 total cpu time spent up to now is 12925.9 secs total energy = -693.89580592 Ry Harris-Foulkes estimate = -693.89609792 Ry estimated scf accuracy < 0.00167571 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.41E-07, avg # of iterations = 1.4 total cpu time spent up to now is 12943.4 secs total energy = -693.89542130 Ry Harris-Foulkes estimate = -693.89585594 Ry estimated scf accuracy < 0.00098989 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.56E-07, avg # of iterations = 3.3 total cpu time spent up to now is 12969.2 secs total energy = -693.89564200 Ry Harris-Foulkes estimate = -693.89564381 Ry estimated scf accuracy < 0.00000884 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.97E-09, avg # of iterations = 5.0 total cpu time spent up to now is 13011.4 secs total energy = -693.89564776 Ry Harris-Foulkes estimate = -693.89565072 Ry estimated scf accuracy < 0.00001303 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.97E-09, avg # of iterations = 3.0 total cpu time spent up to now is 13031.8 secs total energy = -693.89564712 Ry Harris-Foulkes estimate = -693.89564830 Ry estimated scf accuracy < 0.00000399 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.24E-09, avg # of iterations = 3.0 total cpu time spent up to now is 13054.1 secs total energy = -693.89564742 Ry Harris-Foulkes estimate = -693.89564760 Ry estimated scf accuracy < 0.00000036 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.05E-10, avg # of iterations = 4.0 total cpu time spent up to now is 13085.7 secs total energy = -693.89564752 Ry Harris-Foulkes estimate = -693.89564754 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 10 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.67E-11, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 8.5945 magn: 0.6250 constr: 0.0000 atom: 2 charge: 3.5041 magn: 0.0641 constr: 0.0000 atom: 3 charge: 3.5044 magn: 0.0639 constr: 0.0000 atom: 4 charge: 0.6337 magn: 0.0013 constr: 0.0000 atom: 5 charge: 0.3664 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6458 magn: 0.0017 constr: 0.0000 atom: 7 charge: 0.4293 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.3864 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4041 magn: 0.0004 constr: 0.0000 atom: 10 charge: 0.6218 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6428 magn: 0.0017 constr: 0.0000 atom: 12 charge: 0.3928 magn: -0.0001 constr: 0.0000 atom: 13 charge: 0.4257 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.3910 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6180 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.5041 magn: 0.0641 constr: 0.0000 atom: 17 charge: 3.5044 magn: 0.0639 constr: 0.0000 atom: 18 charge: 0.6337 magn: 0.0013 constr: 0.0000 atom: 19 charge: 0.3664 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6458 magn: 0.0017 constr: 0.0000 atom: 21 charge: 0.4293 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.3864 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4041 magn: 0.0004 constr: 0.0000 atom: 24 charge: 0.6218 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6428 magn: 0.0017 constr: 0.0000 atom: 26 charge: 0.3928 magn: -0.0001 constr: 0.0000 atom: 27 charge: 0.4257 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.3910 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6180 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5941 magn: 0.6250 constr: 0.0000 atom: 31 charge: 3.5052 magn: 0.0640 constr: 0.0000 atom: 32 charge: 3.5045 magn: 0.0641 constr: 0.0000 atom: 33 charge: 0.6329 magn: 0.0013 constr: 0.0000 atom: 34 charge: 0.3668 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6472 magn: 0.0017 constr: 0.0000 atom: 36 charge: 0.4294 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.3864 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4027 magn: 0.0004 constr: 0.0000 atom: 39 charge: 0.6202 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6422 magn: 0.0017 constr: 0.0000 atom: 41 charge: 0.3918 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4252 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.3900 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6194 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.5052 magn: 0.0640 constr: 0.0000 atom: 46 charge: 3.5045 magn: 0.0641 constr: 0.0000 atom: 47 charge: 0.6329 magn: 0.0013 constr: 0.0000 atom: 48 charge: 0.3668 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6472 magn: 0.0017 constr: 0.0000 atom: 50 charge: 0.4294 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.3864 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4027 magn: 0.0004 constr: 0.0000 atom: 53 charge: 0.6202 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6422 magn: 0.0017 constr: 0.0000 atom: 55 charge: 0.3918 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4252 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.3900 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6194 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 13111.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1564 0.3550 0.1469 ( 53262 PWs) bands (ev): -20.3167 -20.3151 -20.1655 -20.1648 -19.9267 -19.9254 -19.8413 -19.8407 -13.8679 -13.8491 -13.7904 -13.7633 -12.8868 -12.8357 -12.8181 -12.7950 -11.7289 -11.6513 -11.6262 -11.6231 -8.8847 -8.8141 -8.7281 -8.7140 -8.0286 -7.9938 -7.0266 -6.9886 -6.6997 -6.6891 -6.6601 -6.6536 -6.1925 -6.1653 -6.0739 -6.0501 -5.5646 -5.5055 -5.1492 -5.1161 -5.0784 -5.0203 -4.7909 -4.7294 -4.6991 -4.6239 -4.4975 -4.4734 -4.4277 -4.3997 -4.2933 -4.2576 -4.1766 -4.1126 -3.9189 -3.8340 -3.8042 -3.7606 -3.7430 -3.6050 -3.4780 -3.4437 -3.3492 -3.3203 -3.2448 -3.2231 -2.8839 -2.8705 -2.8381 -2.8309 -2.6819 -2.6560 -1.8002 -1.7972 -1.7195 -1.7151 -1.5832 -1.5778 -1.5378 -1.5273 -1.1668 -1.1506 -0.8481 -0.7492 -0.4040 -0.3999 0.0404 0.0474 0.4812 0.4880 k = 0.1666 0.3551-0.4271 ( 53271 PWs) bands (ev): -20.3160 -20.3158 -20.1656 -20.1647 -19.9265 -19.9256 -19.8411 -19.8408 -13.8702 -13.8471 -13.7865 -13.7670 -12.8670 -12.8540 -12.8234 -12.7923 -11.7056 -11.6623 -11.6404 -11.6206 -8.8606 -8.8163 -8.7482 -8.7178 -8.0168 -8.0031 -7.0271 -6.9895 -6.6969 -6.6930 -6.6594 -6.6532 -6.1909 -6.1601 -6.0745 -6.0583 -5.5694 -5.4980 -5.1361 -5.1190 -5.0590 -5.0546 -4.7753 -4.7502 -4.6594 -4.6173 -4.5127 -4.5022 -4.4286 -4.3998 -4.2824 -4.2229 -4.1804 -4.1586 -3.9185 -3.8642 -3.7888 -3.7729 -3.6698 -3.6409 -3.4812 -3.4330 -3.3472 -3.3269 -3.2354 -3.2331 -2.8796 -2.8678 -2.8411 -2.8391 -2.6746 -2.6566 -1.8005 -1.7988 -1.7192 -1.7162 -1.5877 -1.5780 -1.5364 -1.5265 -1.1615 -1.1572 -0.8266 -0.7670 -0.4045 -0.3961 0.0371 0.0479 0.4778 0.4896 k = 0.1615 0.3550-0.1401 ( 53240 PWs) bands (ev): -20.3167 -20.3152 -20.1657 -20.1646 -19.9263 -19.9259 -19.8413 -19.8407 -13.8760 -13.8218 -13.8165 -13.7564 -12.8812 -12.8330 -12.8183 -12.8041 -11.7082 -11.6587 -11.6387 -11.6233 -8.8613 -8.8167 -8.7366 -8.7283 -8.0337 -7.9860 -7.0452 -6.9697 -6.7007 -6.6875 -6.6634 -6.6512 -6.1849 -6.1653 -6.0855 -6.0479 -5.5938 -5.4564 -5.1797 -5.1519 -5.0539 -4.9678 -4.8217 -4.7532 -4.6953 -4.5905 -4.4997 -4.4971 -4.4077 -4.4058 -4.2764 -4.2499 -4.1966 -4.1202 -3.9186 -3.8594 -3.7994 -3.7630 -3.7091 -3.6100 -3.4733 -3.4520 -3.3448 -3.3235 -3.2452 -3.2220 -2.8831 -2.8701 -2.8399 -2.8347 -2.6768 -2.6579 -1.8011 -1.7965 -1.7208 -1.7137 -1.5799 -1.5785 -1.5388 -1.5290 -1.1664 -1.1535 -0.8169 -0.7770 -0.4039 -0.4006 0.0360 0.0533 0.4787 0.4886 k = 0.1564-1.0650 0.1472 ( 53194 PWs) bands (ev): -20.2688 -20.2683 -20.1997 -20.1994 -19.8859 -19.8857 -19.8720 -19.8719 -13.9000 -13.8992 -13.7890 -13.7880 -12.8826 -12.8820 -12.8228 -12.8220 -11.6556 -11.6540 -11.6212 -11.6197 -8.8008 -8.7999 -8.7103 -8.7090 -7.9374 -7.9367 -6.9568 -6.9558 -6.6850 -6.6843 -6.6128 -6.6126 -6.2335 -6.2325 -6.1141 -6.1133 -5.6796 -5.6791 -5.2926 -5.2912 -5.2070 -5.2067 -4.9864 -4.9860 -4.6954 -4.6947 -4.5441 -4.5434 -4.4765 -4.4759 -4.3294 -4.3283 -4.1301 -4.1291 -3.8659 -3.8653 -3.8460 -3.8449 -3.6865 -3.6861 -3.3238 -3.3226 -3.2775 -3.2763 -3.1015 -3.0999 -2.8173 -2.8164 -2.7080 -2.7074 -2.5964 -2.5958 -1.8480 -1.8478 -1.6988 -1.6978 -1.5631 -1.5624 -1.4919 -1.4913 -1.0825 -1.0812 -0.7455 -0.7452 -0.1367 -0.1357 0.0664 0.0682 0.4957 0.4971 k = 0.1665-1.0649-0.4268 ( 53170 PWs) bands (ev): -20.2688 -20.2683 -20.1997 -20.1994 -19.8859 -19.8857 -19.8720 -19.8719 -13.9001 -13.8994 -13.7889 -13.7879 -12.8808 -12.8802 -12.8247 -12.8239 -11.6537 -11.6520 -11.6231 -11.6215 -8.7991 -8.7982 -8.7119 -8.7106 -7.9392 -7.9385 -6.9515 -6.9505 -6.6853 -6.6846 -6.6124 -6.6122 -6.2245 -6.2233 -6.1286 -6.1277 -5.6719 -5.6713 -5.2983 -5.2969 -5.2286 -5.2285 -4.9785 -4.9780 -4.6833 -4.6822 -4.5558 -4.5545 -4.4572 -4.4568 -4.2887 -4.2871 -4.1795 -4.1782 -3.8733 -3.8731 -3.8476 -3.8471 -3.6725 -3.6719 -3.3218 -3.3207 -3.2883 -3.2870 -3.0994 -3.0973 -2.8184 -2.8174 -2.6802 -2.6792 -2.6196 -2.6186 -1.8489 -1.8487 -1.6988 -1.6978 -1.5635 -1.5628 -1.4905 -1.4899 -1.0821 -1.0809 -0.7465 -0.7462 -0.1348 -0.1338 0.0618 0.0637 0.4981 0.4995 k = 0.1614-1.0650-0.1398 ( 53228 PWs) bands (ev): -20.2688 -20.2683 -20.1997 -20.1995 -19.8859 -19.8857 -19.8720 -19.8719 -13.8999 -13.8992 -13.7891 -13.7881 -12.8813 -12.8807 -12.8242 -12.8234 -11.6542 -11.6525 -11.6226 -11.6210 -8.8002 -8.7993 -8.7110 -8.7097 -7.9375 -7.9368 -6.9558 -6.9549 -6.6851 -6.6843 -6.6127 -6.6125 -6.2264 -6.2252 -6.1235 -6.1226 -5.6852 -5.6847 -5.2825 -5.2814 -5.2056 -5.2053 -4.9871 -4.9866 -4.7091 -4.7082 -4.5374 -4.5362 -4.4741 -4.4737 -4.2997 -4.2983 -4.1717 -4.1706 -3.8571 -3.8560 -3.8366 -3.8365 -3.6917 -3.6913 -3.3126 -3.3113 -3.2936 -3.2929 -3.1008 -3.0992 -2.8173 -2.8163 -2.6875 -2.6867 -2.6138 -2.6130 -1.8467 -1.8464 -1.6987 -1.6977 -1.5640 -1.5633 -1.4919 -1.4913 -1.0823 -1.0810 -0.7453 -0.7450 -0.1388 -0.1378 0.0679 0.0697 0.4963 0.4976 k =-0.4794 0.3550 0.1330 ( 53219 PWs) bands (ev): -20.3160 -20.3158 -20.1656 -20.1647 -19.9265 -19.9256 -19.8411 -19.8408 -13.8699 -13.8466 -13.7871 -13.7674 -12.8738 -12.8589 -12.8146 -12.7879 -11.6851 -11.6637 -11.6488 -11.6341 -8.8764 -8.8193 -8.7292 -8.7126 -8.0166 -8.0026 -7.0281 -6.9907 -6.6957 -6.6934 -6.6607 -6.6549 -6.1859 -6.1552 -6.0761 -6.0677 -5.5681 -5.4941 -5.1524 -5.1175 -5.0695 -5.0246 -4.8032 -4.7686 -4.6683 -4.6271 -4.4914 -4.4689 -4.4143 -4.4034 -4.2898 -4.2514 -4.2005 -4.1246 -3.8670 -3.8456 -3.7875 -3.7777 -3.6976 -3.6665 -3.4769 -3.4431 -3.3501 -3.3319 -3.2326 -3.2275 -2.8809 -2.8753 -2.8377 -2.8344 -2.6702 -2.6507 -1.7995 -1.7977 -1.7195 -1.7165 -1.5803 -1.5782 -1.5336 -1.5316 -1.1614 -1.1569 -0.8343 -0.7752 -0.4069 -0.3979 0.0383 0.0498 0.4817 0.4924 k =-0.4692 0.3551-0.4410 ( 53244 PWs) bands (ev): -20.3160 -20.3158 -20.1659 -20.1645 -19.9270 -19.9252 -19.8411 -19.8408 -13.8788 -13.8196 -13.8122 -13.7603 -12.8801 -12.8492 -12.8298 -12.7751 -11.7019 -11.6791 -11.6280 -11.6232 -8.9054 -8.7995 -8.7162 -8.7148 -8.0233 -7.9957 -7.0485 -6.9737 -6.6966 -6.6922 -6.6635 -6.6521 -6.2010 -6.1398 -6.0794 -6.0633 -5.5962 -5.4405 -5.1949 -5.1401 -5.0317 -5.0223 -4.8083 -4.7910 -4.6605 -4.5890 -4.4799 -4.4784 -4.4275 -4.4183 -4.2971 -4.2335 -4.2315 -4.0852 -3.8645 -3.8471 -3.7858 -3.7831 -3.7224 -3.6523 -3.4890 -3.4254 -3.3593 -3.3284 -3.2303 -3.2291 -2.8748 -2.8725 -2.8402 -2.8382 -2.6794 -2.6413 -1.8011 -1.7977 -1.7210 -1.7153 -1.5864 -1.5816 -1.5307 -1.5270 -1.1618 -1.1536 -0.8656 -0.7468 -0.4080 -0.3936 0.0324 0.0532 0.4764 0.4976 k =-0.4794-1.0651 0.1334 ( 53184 PWs) bands (ev): -20.2688 -20.2683 -20.1997 -20.1994 -19.8859 -19.8857 -19.8720 -19.8719 -13.9014 -13.9006 -13.7875 -13.7865 -12.8745 -12.8739 -12.8313 -12.8305 -11.6434 -11.6421 -11.6328 -11.6315 -8.7813 -8.7805 -8.7307 -8.7293 -7.9404 -7.9397 -6.9516 -6.9506 -6.6830 -6.6822 -6.6126 -6.6124 -6.2355 -6.2343 -6.1119 -6.1110 -5.6766 -5.6761 -5.3002 -5.2989 -5.1973 -5.1971 -5.0127 -5.0124 -4.6463 -4.6455 -4.5787 -4.5775 -4.4779 -4.4773 -4.2843 -4.2828 -4.1820 -4.1805 -3.8758 -3.8752 -3.8471 -3.8460 -3.6774 -3.6769 -3.3015 -3.3005 -3.2700 -3.2686 -3.1168 -3.1152 -2.8177 -2.8166 -2.6900 -2.6889 -2.6213 -2.6201 -1.8464 -1.8462 -1.6979 -1.6970 -1.5651 -1.5644 -1.4925 -1.4919 -1.0818 -1.0805 -0.7379 -0.7376 -0.1359 -0.1348 0.0680 0.0698 0.4912 0.4925 k =-0.4693-1.0649-0.4407 ( 53192 PWs) bands (ev): -20.2688 -20.2683 -20.1997 -20.1994 -19.8859 -19.8857 -19.8720 -19.8719 -13.9017 -13.9009 -13.7872 -13.7862 -12.8756 -12.8751 -12.8301 -12.8294 -11.6454 -11.6447 -11.6303 -11.6295 -8.7805 -8.7798 -8.7312 -8.7298 -7.9423 -7.9416 -6.9467 -6.9457 -6.6833 -6.6825 -6.6123 -6.6120 -6.2400 -6.2389 -6.1077 -6.1070 -5.6788 -5.6782 -5.2956 -5.2944 -5.2259 -5.2258 -4.9805 -4.9801 -4.6723 -4.6713 -4.5676 -4.5661 -4.4643 -4.4641 -4.3158 -4.3146 -4.1400 -4.1386 -3.9048 -3.9048 -3.8452 -3.8440 -3.6671 -3.6668 -3.3154 -3.3146 -3.2571 -3.2555 -3.1114 -3.1098 -2.8183 -2.8174 -2.7076 -2.7068 -2.6061 -2.6052 -1.8478 -1.8475 -1.6987 -1.6978 -1.5675 -1.5668 -1.4890 -1.4884 -1.0824 -1.0811 -0.7376 -0.7373 -0.1362 -0.1352 0.0662 0.0680 0.4918 0.4931 k =-0.1564 0.3550-0.1471 ( 53262 PWs) bands (ev): -20.3167 -20.3151 -20.1655 -20.1648 -19.9267 -19.9254 -19.8413 -19.8407 -13.8680 -13.8490 -13.7903 -13.7633 -12.8868 -12.8360 -12.8178 -12.7950 -11.7289 -11.6511 -11.6265 -11.6229 -8.8845 -8.8144 -8.7290 -8.7131 -8.0287 -7.9937 -7.0266 -6.9887 -6.6997 -6.6892 -6.6600 -6.6537 -6.1929 -6.1649 -6.0738 -6.0503 -5.5644 -5.5056 -5.1502 -5.1149 -5.0788 -5.0203 -4.7912 -4.7294 -4.6991 -4.6236 -4.4977 -4.4729 -4.4279 -4.3994 -4.2937 -4.2562 -4.1778 -4.1122 -3.9188 -3.8342 -3.8041 -3.7607 -3.7426 -3.6055 -3.4780 -3.4436 -3.3497 -3.3200 -3.2448 -3.2230 -2.8838 -2.8704 -2.8394 -2.8299 -2.6821 -2.6557 -1.8007 -1.7967 -1.7193 -1.7153 -1.5824 -1.5787 -1.5372 -1.5278 -1.1669 -1.1506 -0.8481 -0.7493 -0.4040 -0.3999 0.0398 0.0481 0.4795 0.4897 k =-0.1665 0.3549 0.4270 ( 53271 PWs) bands (ev): -20.3160 -20.3158 -20.1656 -20.1647 -19.9265 -19.9256 -19.8412 -19.8408 -13.8703 -13.8469 -13.7867 -13.7669 -12.8668 -12.8543 -12.8234 -12.7922 -11.7056 -11.6619 -11.6409 -11.6205 -8.8603 -8.8164 -8.7496 -8.7166 -8.0168 -8.0030 -7.0268 -6.9898 -6.6961 -6.6938 -6.6592 -6.6533 -6.1913 -6.1598 -6.0739 -6.0589 -5.5696 -5.4979 -5.1358 -5.1188 -5.0589 -5.0550 -4.7758 -4.7501 -4.6589 -4.6177 -4.5129 -4.5017 -4.4286 -4.4003 -4.2822 -4.2216 -4.1816 -4.1585 -3.9184 -3.8641 -3.7894 -3.7722 -3.6692 -3.6418 -3.4814 -3.4328 -3.3476 -3.3266 -3.2362 -3.2322 -2.8795 -2.8679 -2.8406 -2.8397 -2.6750 -2.6561 -1.8013 -1.7979 -1.7193 -1.7162 -1.5868 -1.5791 -1.5350 -1.5275 -1.1621 -1.1566 -0.8266 -0.7671 -0.4040 -0.3966 0.0368 0.0482 0.4768 0.4907 k =-0.1615 0.3550 0.1400 ( 53240 PWs) bands (ev): -20.3167 -20.3152 -20.1657 -20.1646 -19.9263 -19.9259 -19.8413 -19.8407 -13.8760 -13.8218 -13.8165 -13.7565 -12.8811 -12.8331 -12.8183 -12.8040 -11.7082 -11.6589 -11.6380 -11.6237 -8.8608 -8.8174 -8.7369 -8.7277 -8.0337 -7.9860 -7.0450 -6.9699 -6.7005 -6.6876 -6.6633 -6.6512 -6.1852 -6.1650 -6.0852 -6.0481 -5.5938 -5.4563 -5.1802 -5.1510 -5.0539 -4.9681 -4.8220 -4.7534 -4.6953 -4.5904 -4.4993 -4.4977 -4.4080 -4.4052 -4.2760 -4.2500 -4.1970 -4.1200 -3.9186 -3.8591 -3.7997 -3.7625 -3.7100 -3.6097 -3.4735 -3.4520 -3.3455 -3.3229 -3.2446 -3.2224 -2.8829 -2.8701 -2.8411 -2.8338 -2.6773 -2.6574 -1.8014 -1.7961 -1.7207 -1.7138 -1.5798 -1.5786 -1.5387 -1.5292 -1.1666 -1.1534 -0.8168 -0.7771 -0.4045 -0.3999 0.0361 0.0532 0.4780 0.4893 k = 0.4794 0.3550-0.1332 ( 53219 PWs) bands (ev): -20.3160 -20.3158 -20.1656 -20.1647 -19.9265 -19.9256 -19.8411 -19.8408 -13.8700 -13.8464 -13.7873 -13.7673 -12.8738 -12.8589 -12.8145 -12.7879 -11.6850 -11.6639 -11.6485 -11.6342 -8.8764 -8.8195 -8.7280 -8.7136 -8.0166 -8.0027 -7.0282 -6.9905 -6.6958 -6.6933 -6.6606 -6.6549 -6.1859 -6.1551 -6.0764 -6.0675 -5.5682 -5.4941 -5.1512 -5.1190 -5.0694 -5.0243 -4.8034 -4.7682 -4.6685 -4.6272 -4.4916 -4.4683 -4.4141 -4.4034 -4.2900 -4.2517 -4.2002 -4.1246 -3.8672 -3.8454 -3.7867 -3.7784 -3.6978 -3.6665 -3.4768 -3.4433 -3.3497 -3.3322 -3.2317 -3.2284 -2.8808 -2.8752 -2.8390 -2.8333 -2.6701 -2.6509 -1.7999 -1.7972 -1.7195 -1.7165 -1.5807 -1.5777 -1.5342 -1.5312 -1.1611 -1.1572 -0.8343 -0.7752 -0.4061 -0.3986 0.0378 0.0502 0.4811 0.4929 ------ SPIN DOWN ---------- k = 0.1564 0.3550 0.1469 ( 53262 PWs) bands (ev): -20.2021 -20.2004 -20.0524 -20.0518 -19.8071 -19.8058 -19.7159 -19.7154 -13.8390 -13.8204 -13.7620 -13.7348 -12.8559 -12.8059 -12.7846 -12.7628 -11.7132 -11.6353 -11.6101 -11.6066 -8.8631 -8.7902 -8.6925 -8.6783 -7.9196 -7.8836 -6.9507 -6.9112 -6.5824 -6.5739 -6.2846 -6.2711 -6.1485 -6.1202 -6.0364 -6.0153 -5.5483 -5.4890 -5.1301 -5.0974 -5.0665 -5.0007 -4.7731 -4.7102 -4.6505 -4.5906 -4.4082 -4.3873 -4.3744 -4.3478 -4.2666 -4.2378 -4.1577 -4.0971 -3.7769 -3.7568 -3.7141 -3.7094 -3.6770 -3.5671 -3.4162 -3.3722 -3.3112 -3.2807 -3.1216 -3.0870 -2.8323 -2.8127 -2.5703 -2.5633 -1.4212 -1.4113 -1.3600 -1.3521 -1.3382 -1.3280 -1.2715 -1.2677 -1.0840 -1.0796 -0.8694 -0.8606 -0.6369 -0.5425 -0.2887 -0.2847 0.1574 0.1640 2.1347 2.1384 k = 0.1666 0.3551-0.4271 ( 53271 PWs) bands (ev): -20.2013 -20.2012 -20.0526 -20.0516 -19.8069 -19.8060 -19.7158 -19.7155 -13.8414 -13.8183 -13.7580 -13.7386 -12.8372 -12.8217 -12.7914 -12.7600 -11.6897 -11.6460 -11.6244 -11.6044 -8.8401 -8.7948 -8.7100 -8.6810 -7.9075 -7.8931 -6.9513 -6.9120 -6.5804 -6.5769 -6.2810 -6.2728 -6.1438 -6.1164 -6.0384 -6.0240 -5.5532 -5.4811 -5.1225 -5.0990 -5.0427 -5.0365 -4.7531 -4.7359 -4.6190 -4.5839 -4.4246 -4.4151 -4.3650 -4.3390 -4.2633 -4.2058 -4.1673 -4.1449 -3.7795 -3.7390 -3.7281 -3.7079 -3.6319 -3.5908 -3.4247 -3.3790 -3.3024 -3.2770 -3.1094 -3.1003 -2.8261 -2.8164 -2.5678 -2.5662 -1.4185 -1.4130 -1.3579 -1.3561 -1.3358 -1.3318 -1.2733 -1.2677 -1.0838 -1.0786 -0.8674 -0.8643 -0.6170 -0.5592 -0.2900 -0.2825 0.1546 0.1647 2.1309 2.1413 k = 0.1615 0.3550-0.1401 ( 53240 PWs) bands (ev): -20.2020 -20.2005 -20.0527 -20.0515 -19.8067 -19.8063 -19.7159 -19.7153 -13.8471 -13.7928 -13.7884 -13.7280 -12.8503 -12.8015 -12.7883 -12.7703 -11.6923 -11.6424 -11.6227 -11.6071 -8.8396 -8.7960 -8.6993 -8.6909 -7.9251 -7.8754 -6.9703 -6.8914 -6.5838 -6.5722 -6.2906 -6.2681 -6.1350 -6.1186 -6.0509 -6.0151 -5.5779 -5.4397 -5.1644 -5.1273 -5.0419 -4.9500 -4.8058 -4.7326 -4.6483 -4.5600 -4.4218 -4.3979 -4.3565 -4.3421 -4.2577 -4.2291 -4.1793 -4.1089 -3.7692 -3.7577 -3.7311 -3.7058 -3.6448 -3.5809 -3.4101 -3.3886 -3.3050 -3.2805 -3.1169 -3.0914 -2.8292 -2.8145 -2.5702 -2.5642 -1.4204 -1.4098 -1.3599 -1.3537 -1.3378 -1.3269 -1.2720 -1.2689 -1.0824 -1.0815 -0.8698 -0.8623 -0.6068 -0.5701 -0.2883 -0.2855 0.1523 0.1691 2.1322 2.1401 k = 0.1564-1.0650 0.1472 ( 53194 PWs) bands (ev): -20.1529 -20.1524 -20.0873 -20.0871 -19.7656 -19.7655 -19.7470 -19.7469 -13.8718 -13.8711 -13.7610 -13.7601 -12.8543 -12.8537 -12.7886 -12.7878 -11.6398 -11.6382 -11.6049 -11.6033 -8.7806 -8.7798 -8.6730 -8.6717 -7.8251 -7.8243 -6.8778 -6.8769 -6.5301 -6.5298 -6.2652 -6.2645 -6.1903 -6.1892 -6.0796 -6.0788 -5.6654 -5.6649 -5.2759 -5.2746 -5.1846 -5.1843 -4.9628 -4.9624 -4.6550 -4.6541 -4.4432 -4.4428 -4.4272 -4.4262 -4.3163 -4.3153 -4.1183 -4.1172 -3.8097 -3.8086 -3.7308 -3.7300 -3.6264 -3.6257 -3.2884 -3.2873 -3.2156 -3.2145 -2.9886 -2.9868 -2.5831 -2.5817 -2.5379 -2.5368 -1.4125 -1.4115 -1.3917 -1.3914 -1.3069 -1.3063 -1.2578 -1.2578 -1.0602 -1.0591 -0.6981 -0.6966 -0.5387 -0.5385 -0.1056 -0.1046 0.2177 0.2195 2.1395 2.1415 k = 0.1665-1.0649-0.4268 ( 53170 PWs) bands (ev): -20.1529 -20.1524 -20.0873 -20.0871 -19.7656 -19.7655 -19.7470 -19.7469 -13.8720 -13.8712 -13.7609 -13.7599 -12.8525 -12.8520 -12.7904 -12.7896 -11.6378 -11.6361 -11.6068 -11.6052 -8.7791 -8.7782 -8.6745 -8.6732 -7.8270 -7.8263 -6.8722 -6.8713 -6.5296 -6.5293 -6.2655 -6.2647 -6.1799 -6.1787 -6.0961 -6.0952 -5.6593 -5.6588 -5.2819 -5.2805 -5.2010 -5.2008 -4.9552 -4.9548 -4.6519 -4.6508 -4.4531 -4.4516 -4.4027 -4.4021 -4.2755 -4.2740 -4.1693 -4.1680 -3.8141 -3.8127 -3.7127 -3.7119 -3.6372 -3.6365 -3.2807 -3.2796 -3.2313 -3.2300 -2.9807 -2.9789 -2.5834 -2.5821 -2.5378 -2.5367 -1.4282 -1.4274 -1.3756 -1.3751 -1.3080 -1.3073 -1.2574 -1.2574 -1.0598 -1.0588 -0.6976 -0.6961 -0.5397 -0.5394 -0.1041 -0.1031 0.2154 0.2172 2.1403 2.1423 k = 0.1614-1.0650-0.1398 ( 53228 PWs) bands (ev): -20.1529 -20.1524 -20.0873 -20.0871 -19.7656 -19.7655 -19.7470 -19.7469 -13.8718 -13.8710 -13.7612 -13.7602 -12.8530 -12.8525 -12.7899 -12.7891 -11.6384 -11.6366 -11.6063 -11.6046 -8.7802 -8.7793 -8.6736 -8.6723 -7.8252 -7.8245 -6.8768 -6.8758 -6.5300 -6.5297 -6.2650 -6.2642 -6.1817 -6.1805 -6.0908 -6.0899 -5.6714 -5.6709 -5.2656 -5.2645 -5.1848 -5.1845 -4.9616 -4.9612 -4.6638 -4.6628 -4.4549 -4.4535 -4.4106 -4.4096 -4.2869 -4.2856 -4.1603 -4.1593 -3.8081 -3.8068 -3.6965 -3.6963 -3.6501 -3.6498 -3.2836 -3.2825 -3.2234 -3.2222 -2.9860 -2.9843 -2.5828 -2.5815 -2.5376 -2.5366 -1.4205 -1.4196 -1.3817 -1.3812 -1.3095 -1.3089 -1.2576 -1.2576 -1.0601 -1.0591 -0.6981 -0.6966 -0.5379 -0.5377 -0.1067 -0.1058 0.2182 0.2200 2.1402 2.1422 k =-0.4794 0.3550 0.1330 ( 53219 PWs) bands (ev): -20.2013 -20.2012 -20.0526 -20.0517 -19.8069 -19.8060 -19.7158 -19.7155 -13.8412 -13.8178 -13.7585 -13.7390 -12.8439 -12.8273 -12.7823 -12.7554 -11.6688 -11.6479 -11.6325 -11.6181 -8.8546 -8.7984 -8.6911 -8.6762 -7.9075 -7.8928 -6.9523 -6.9130 -6.5801 -6.5767 -6.2834 -6.2752 -6.1400 -6.1104 -6.0407 -6.0333 -5.5515 -5.4767 -5.1383 -5.0996 -5.0476 -5.0062 -4.7739 -4.7528 -4.6284 -4.5891 -4.4071 -4.3828 -4.3575 -4.3452 -4.2696 -4.2318 -4.1857 -4.1112 -3.7500 -3.7311 -3.7034 -3.6893 -3.6515 -3.6312 -3.4185 -3.3859 -3.3104 -3.2924 -3.1054 -3.0977 -2.8243 -2.8196 -2.5658 -2.5646 -1.4120 -1.4111 -1.3602 -1.3579 -1.3308 -1.3288 -1.2731 -1.2680 -1.0833 -1.0782 -0.8674 -0.8635 -0.6241 -0.5676 -0.2907 -0.2832 0.1562 0.1665 2.1310 2.1420 k =-0.4692 0.3551-0.4410 ( 53244 PWs) bands (ev): -20.2013 -20.2011 -20.0528 -20.0514 -19.8074 -19.8056 -19.7158 -19.7155 -13.8501 -13.7904 -13.7840 -13.7319 -12.8509 -12.8157 -12.7986 -12.7426 -11.6858 -11.6636 -11.6115 -11.6071 -8.8835 -8.7778 -8.6793 -8.6781 -7.9144 -7.8854 -6.9736 -6.8952 -6.5820 -6.5755 -6.2857 -6.2723 -6.1525 -6.0949 -6.0443 -6.0304 -5.5802 -5.4229 -5.1802 -5.1187 -5.0175 -5.0009 -4.7823 -4.7672 -4.6242 -4.5601 -4.3920 -4.3754 -4.3718 -4.3708 -4.2734 -4.2185 -4.2169 -4.0695 -3.7473 -3.7437 -3.7098 -3.7088 -3.6467 -3.6158 -3.4306 -3.3696 -3.3167 -3.2870 -3.1093 -3.0943 -2.8265 -2.8169 -2.5660 -2.5640 -1.4137 -1.4131 -1.3592 -1.3564 -1.3341 -1.3306 -1.2748 -1.2640 -1.0853 -1.0749 -0.8676 -0.8626 -0.6524 -0.5396 -0.2927 -0.2803 0.1506 0.1705 2.1258 2.1476 k =-0.4794-1.0651 0.1334 ( 53184 PWs) bands (ev): -20.1529 -20.1524 -20.0872 -20.0871 -19.7656 -19.7655 -19.7470 -19.7469 -13.8733 -13.8725 -13.7596 -13.7586 -12.8461 -12.8456 -12.7972 -12.7964 -11.6274 -11.6261 -11.6166 -11.6153 -8.7614 -8.7606 -8.6933 -8.6919 -7.8281 -7.8273 -6.8729 -6.8719 -6.5298 -6.5295 -6.2603 -6.2596 -6.1907 -6.1894 -6.0792 -6.0783 -5.6637 -5.6633 -5.2843 -5.2831 -5.1773 -5.1771 -4.9889 -4.9887 -4.6145 -4.6137 -4.4812 -4.4797 -4.4156 -4.4148 -4.2675 -4.2660 -4.1705 -4.1690 -3.8140 -3.8127 -3.7261 -3.7256 -3.6418 -3.6413 -3.2620 -3.2609 -3.2030 -3.2018 -3.0032 -3.0014 -2.5832 -2.5818 -2.5370 -2.5359 -1.4153 -1.4146 -1.3936 -1.3930 -1.3100 -1.3094 -1.2576 -1.2575 -1.0608 -1.0597 -0.6975 -0.6960 -0.5321 -0.5318 -0.1047 -0.1037 0.2182 0.2200 2.1393 2.1413 k =-0.4693-1.0649-0.4407 ( 53192 PWs) bands (ev): -20.1529 -20.1525 -20.0873 -20.0871 -19.7656 -19.7655 -19.7470 -19.7469 -13.8735 -13.8728 -13.7593 -13.7583 -12.8471 -12.8466 -12.7961 -12.7955 -11.6295 -11.6288 -11.6140 -11.6133 -8.7605 -8.7597 -8.6940 -8.6926 -7.8301 -7.8293 -6.8675 -6.8666 -6.5296 -6.5293 -6.2613 -6.2606 -6.1963 -6.1951 -6.0738 -6.0731 -5.6659 -5.6653 -5.2804 -5.2792 -5.2058 -5.2058 -4.9540 -4.9536 -4.6387 -4.6378 -4.4664 -4.4645 -4.4099 -4.4097 -4.3017 -4.3005 -4.1284 -4.1270 -3.8137 -3.8127 -3.7578 -3.7577 -3.6233 -3.6230 -3.2711 -3.2702 -3.1964 -3.1951 -3.0006 -2.9989 -2.5869 -2.5855 -2.5343 -2.5333 -1.4075 -1.4067 -1.4034 -1.4032 -1.3069 -1.3063 -1.2589 -1.2589 -1.0609 -1.0598 -0.6977 -0.6963 -0.5311 -0.5309 -0.1044 -0.1035 0.2165 0.2182 2.1389 2.1409 k =-0.1564 0.3550-0.1471 ( 53262 PWs) bands (ev): -20.2021 -20.2004 -20.0524 -20.0518 -19.8071 -19.8058 -19.7159 -19.7153 -13.8390 -13.8204 -13.7619 -13.7349 -12.8558 -12.8062 -12.7843 -12.7628 -11.7132 -11.6351 -11.6104 -11.6064 -8.8629 -8.7905 -8.6935 -8.6773 -7.9196 -7.8835 -6.9508 -6.9112 -6.5824 -6.5740 -6.2847 -6.2709 -6.1490 -6.1197 -6.0364 -6.0154 -5.5481 -5.4891 -5.1311 -5.0962 -5.0669 -5.0008 -4.7734 -4.7103 -4.6506 -4.5904 -4.4085 -4.3871 -4.3743 -4.3474 -4.2670 -4.2365 -4.1589 -4.0967 -3.7772 -3.7569 -3.7144 -3.7089 -3.6768 -3.5673 -3.4162 -3.3723 -3.3117 -3.2803 -3.1216 -3.0869 -2.8323 -2.8127 -2.5705 -2.5630 -1.4215 -1.4109 -1.3601 -1.3521 -1.3376 -1.3284 -1.2715 -1.2677 -1.0844 -1.0793 -0.8695 -0.8606 -0.6369 -0.5425 -0.2886 -0.2849 0.1570 0.1644 2.1329 2.1403 k =-0.1665 0.3549 0.4270 ( 53271 PWs) bands (ev): -20.2013 -20.2012 -20.0525 -20.0517 -19.8069 -19.8060 -19.7158 -19.7155 -13.8416 -13.8180 -13.7582 -13.7386 -12.8370 -12.8220 -12.7914 -12.7599 -11.6898 -11.6456 -11.6249 -11.6043 -8.8396 -8.7950 -8.7114 -8.6798 -7.9076 -7.8931 -6.9510 -6.9123 -6.5802 -6.5770 -6.2804 -6.2735 -6.1441 -6.1161 -6.0377 -6.0247 -5.5533 -5.4810 -5.1222 -5.0988 -5.0425 -5.0370 -4.7536 -4.7358 -4.6185 -4.5843 -4.4254 -4.4143 -4.3644 -4.3397 -4.2630 -4.2045 -4.1686 -4.1448 -3.7798 -3.7396 -3.7274 -3.7077 -3.6314 -3.5912 -3.4248 -3.3789 -3.3031 -3.2763 -3.1095 -3.1001 -2.8261 -2.8164 -2.5682 -2.5659 -1.4189 -1.4126 -1.3588 -1.3552 -1.3344 -1.3332 -1.2732 -1.2677 -1.0840 -1.0785 -0.8686 -0.8631 -0.6171 -0.5592 -0.2894 -0.2830 0.1546 0.1647 2.1302 2.1420 k =-0.1615 0.3550 0.1400 ( 53240 PWs) bands (ev): -20.2020 -20.2005 -20.0526 -20.0516 -19.8067 -19.8062 -19.7159 -19.7153 -13.8471 -13.7928 -13.7884 -13.7281 -12.8502 -12.8016 -12.7883 -12.7702 -11.6923 -11.6427 -11.6220 -11.6074 -8.8391 -8.7968 -8.7000 -8.6901 -7.9250 -7.8754 -6.9701 -6.8916 -6.5837 -6.5721 -6.2902 -6.2686 -6.1352 -6.1184 -6.0506 -6.0154 -5.5779 -5.4396 -5.1648 -5.1265 -5.0419 -4.9503 -4.8061 -4.7329 -4.6481 -4.5601 -4.4227 -4.3974 -4.3557 -4.3423 -4.2567 -4.2298 -4.1797 -4.1087 -3.7691 -3.7578 -3.7308 -3.7060 -3.6451 -3.5806 -3.4100 -3.3889 -3.3057 -3.2798 -3.1169 -3.0914 -2.8291 -2.8147 -2.5705 -2.5640 -1.4206 -1.4095 -1.3597 -1.3543 -1.3372 -1.3272 -1.2718 -1.2690 -1.0830 -1.0808 -0.8704 -0.8617 -0.6067 -0.5702 -0.2885 -0.2853 0.1524 0.1691 2.1318 2.1405 k = 0.4794 0.3550-0.1332 ( 53219 PWs) bands (ev): -20.2013 -20.2012 -20.0526 -20.0517 -19.8069 -19.8060 -19.7158 -19.7155 -13.8413 -13.8176 -13.7588 -13.7389 -12.8438 -12.8274 -12.7822 -12.7554 -11.6688 -11.6481 -11.6322 -11.6182 -8.8546 -8.7986 -8.6899 -8.6772 -7.9074 -7.8928 -6.9524 -6.9129 -6.5800 -6.5768 -6.2838 -6.2747 -6.1402 -6.1103 -6.0412 -6.0329 -5.5516 -5.4767 -5.1372 -5.1010 -5.0476 -5.0058 -4.7742 -4.7525 -4.6287 -4.5891 -4.4067 -4.3827 -4.3577 -4.3448 -4.2700 -4.2319 -4.1856 -4.1111 -3.7493 -3.7318 -3.7037 -3.6892 -3.6516 -3.6312 -3.4183 -3.3861 -3.3100 -3.2928 -3.1055 -3.0976 -2.8243 -2.8196 -2.5663 -2.5641 -1.4124 -1.4106 -1.3596 -1.3585 -1.3312 -1.3284 -1.2732 -1.2679 -1.0836 -1.0780 -0.8665 -0.8643 -0.6241 -0.5676 -0.2901 -0.2837 0.1561 0.1666 2.1306 2.1424 highest occupied, lowest unoccupied level (ev): 0.4995 2.1258 ! total energy = -693.89564752 Ry Harris-Foulkes estimate = -693.89564753 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -787.02849963 Ry hartree contribution = 463.64881951 Ry xc contribution = -174.38266573 Ry ewald contribution = -196.13330167 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 10 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00082229 -0.00028467 0.00070983 atom 3 type 3 force = 0.00100059 -0.00011678 -0.00048630 atom 4 type 2 force = -0.00003271 -0.00016758 0.00026131 atom 5 type 4 force = 0.00023670 0.00015942 0.00032806 atom 6 type 2 force = -0.00020023 -0.00047580 0.00014217 atom 7 type 4 force = -0.00012497 0.00020015 -0.00043227 atom 8 type 4 force = -0.00004749 0.00018653 -0.00008866 atom 9 type 4 force = 0.00024985 -0.00029309 0.00027690 atom 10 type 2 force = 0.00019225 -0.00000109 -0.00019220 atom 11 type 2 force = 0.00012805 -0.00040527 -0.00013975 atom 12 type 4 force = -0.00007343 0.00004971 -0.00006199 atom 13 type 4 force = -0.00026091 0.00011153 -0.00020451 atom 14 type 4 force = -0.00019085 -0.00028279 0.00048204 atom 15 type 2 force = -0.00051304 -0.00026259 -0.00042346 atom 16 type 3 force = 0.00082229 0.00028467 -0.00070983 atom 17 type 3 force = -0.00100059 0.00011678 0.00048630 atom 18 type 2 force = 0.00003271 0.00016758 -0.00026131 atom 19 type 4 force = -0.00023670 -0.00015942 -0.00032806 atom 20 type 2 force = 0.00020023 0.00047580 -0.00014217 atom 21 type 4 force = 0.00012497 -0.00020015 0.00043227 atom 22 type 4 force = 0.00004749 -0.00018653 0.00008866 atom 23 type 4 force = -0.00024985 0.00029309 -0.00027690 atom 24 type 2 force = -0.00019225 0.00000109 0.00019220 atom 25 type 2 force = -0.00012805 0.00040527 0.00013975 atom 26 type 4 force = 0.00007343 -0.00004971 0.00006199 atom 27 type 4 force = 0.00026091 -0.00011153 0.00020451 atom 28 type 4 force = 0.00019085 0.00028279 -0.00048204 atom 29 type 2 force = 0.00051304 0.00026259 0.00042346 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = 0.00075868 -0.00010298 -0.00077438 atom 32 type 3 force = -0.00084394 -0.00007880 0.00054594 atom 33 type 2 force = -0.00008067 0.00012607 -0.00002599 atom 34 type 4 force = -0.00028400 -0.00010321 -0.00042337 atom 35 type 2 force = 0.00022044 -0.00044508 -0.00000212 atom 36 type 4 force = 0.00015775 0.00022198 0.00045995 atom 37 type 4 force = 0.00005631 0.00025616 0.00001632 atom 38 type 4 force = -0.00024578 -0.00023175 -0.00019971 atom 39 type 2 force = 0.00000737 -0.00006255 -0.00002263 atom 40 type 2 force = -0.00024365 -0.00033448 0.00016647 atom 41 type 4 force = 0.00010188 0.00012985 0.00001091 atom 42 type 4 force = 0.00022530 0.00000256 0.00023179 atom 43 type 4 force = 0.00014453 -0.00034826 -0.00050009 atom 44 type 2 force = 0.00043201 -0.00059717 0.00029807 atom 45 type 3 force = -0.00075868 0.00010298 0.00077438 atom 46 type 3 force = 0.00084394 0.00007880 -0.00054594 atom 47 type 2 force = 0.00008067 -0.00012607 0.00002599 atom 48 type 4 force = 0.00028400 0.00010321 0.00042337 atom 49 type 2 force = -0.00022044 0.00044508 0.00000212 atom 50 type 4 force = -0.00015775 -0.00022198 -0.00045995 atom 51 type 4 force = -0.00005631 -0.00025616 -0.00001632 atom 52 type 4 force = 0.00024578 0.00023175 0.00019971 atom 53 type 2 force = -0.00000737 0.00006255 0.00002263 atom 54 type 2 force = 0.00024365 0.00033448 -0.00016647 atom 55 type 4 force = -0.00010188 -0.00012985 -0.00001091 atom 56 type 4 force = -0.00022530 -0.00000256 -0.00023179 atom 57 type 4 force = -0.00014453 0.00034826 0.00050009 atom 58 type 2 force = -0.00043201 0.00059717 -0.00029807 Total force = 0.004354 Total SCF correction = 0.000175 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.14 0.00000283 -0.00000010 -0.00000545 0.42 -0.01 -0.80 -0.00000010 0.00000149 -0.00000034 -0.01 0.22 -0.05 -0.00000545 -0.00000034 -0.00000148 -0.80 -0.05 -0.22 number of scf cycles = 37 number of bfgs steps = 36 enthalpy old = -693.8955975424 Ry enthalpy new = -693.8956475237 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0320222758 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 4238.47281 a.u.^3 ( 628.07686 Ang^3 ) density = 1.38411 g/cm^3 CELL_PARAMETERS (angstrom) 10.808108402 0.000438336 0.180595155 0.000232833 4.854156909 0.001140009 -0.272326943 0.002658865 11.966970181 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.815891273 0.981041509 12.075799119 O 0.466527538 0.951555268 10.399239425 C 9.385035328 2.390959280 10.212912681 H 9.006515247 3.191878302 9.580052894 C 0.685283208 2.564119776 8.671503626 H 1.376732047 1.846530751 8.216350913 H 1.284038413 3.370446700 9.121802817 H 0.043559679 3.012790113 7.904150495 C 8.543658990 1.935779480 11.245412815 C 7.218164881 2.625543122 11.466400421 H 7.633588312 3.399299516 0.266513925 H 6.478657787 1.908460748 11.841912983 H 6.853616306 3.110584304 10.553234173 C -0.126644676 1.908650300 9.762005048 O 1.720123019 3.876212600 0.072906225 O 10.069486754 3.905698841 1.749465930 C 1.150978964 2.466294829 1.935792674 H 1.529499045 1.665375807 2.568652450 C 9.850731084 2.293134334 3.477201718 H 9.159282246 3.010723359 3.932354442 H 9.251975880 1.486807410 3.026902528 H 10.492454624 1.844463996 4.244554861 C 1.992355302 2.921474629 0.903292530 C 3.317849412 2.231710988 0.682304924 H 2.902425981 1.457954593 11.882191430 H 4.057356506 2.948793361 0.306792373 H 3.682397986 1.746669806 1.595471171 C 10.662658968 2.948603810 2.386700307 Cu 5.268007151 2.428627055 6.074352672 O 6.987565754 3.405061732 6.147796022 O 4.530961876 3.374604407 7.646320626 C 6.419086824 -0.037845225 8.009256373 H 6.796639551 0.765383814 8.639666841 C 4.308954935 0.137097636 9.367959922 H 3.616804502 4.274347614 9.823962453 H 3.711020454 0.942762801 8.915477406 H 4.949255538 0.587023758 10.135665495 C 7.260360442 4.359938670 6.978239629 C 8.585611101 0.195162680 6.754801902 H 8.441274705 0.971164763 5.987627449 H 9.325401881 4.332755112 6.379595546 H 8.950972809 0.680817916 7.667338951 C 5.122803162 4.334207856 8.281236059 O 3.548448549 1.452192377 6.000909323 O 6.005052417 1.482649703 4.502384729 C 4.116927468 4.895099335 4.139448972 H 3.739374742 4.091870295 3.509038504 C 6.227059368 4.720156473 2.780745433 H 6.919209791 0.582906496 2.324742891 H 6.824993838 3.914491308 3.233227939 H 5.586758755 4.270230352 2.013039860 C 3.275653851 0.497315440 5.170465726 C 1.950403191 4.662091429 5.393903442 H 2.094739587 3.886089346 6.161077896 H 1.210612411 0.524498997 5.769109810 H 1.585041484 4.176436194 4.481366404 C 5.413211141 0.523046253 3.867469297 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.27421, renormalised to 178.00000 total cpu time spent up to now is 13131.8 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 total cpu time spent up to now is 13180.1 secs total energy = -693.88944138 Ry Harris-Foulkes estimate = -692.81579584 Ry estimated scf accuracy < 0.00601275 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.38E-06, avg # of iterations = 4.6 total cpu time spent up to now is 13222.6 secs total energy = -693.89285474 Ry Harris-Foulkes estimate = -693.90358436 Ry estimated scf accuracy < 0.03368789 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.38E-06, avg # of iterations = 4.0 total cpu time spent up to now is 13252.5 secs total energy = -693.89587415 Ry Harris-Foulkes estimate = -693.89628718 Ry estimated scf accuracy < 0.00214525 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.21E-06, avg # of iterations = 2.0 total cpu time spent up to now is 13270.9 secs total energy = -693.89543385 Ry Harris-Foulkes estimate = -693.89595274 Ry estimated scf accuracy < 0.00118169 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.64E-07, avg # of iterations = 3.4 total cpu time spent up to now is 13296.9 secs total energy = -693.89570361 Ry Harris-Foulkes estimate = -693.89570763 Ry estimated scf accuracy < 0.00001682 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.45E-09, avg # of iterations = 4.0 total cpu time spent up to now is 13332.3 secs total energy = -693.89571059 Ry Harris-Foulkes estimate = -693.89571529 Ry estimated scf accuracy < 0.00001954 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.45E-09, avg # of iterations = 2.8 total cpu time spent up to now is 13352.5 secs total energy = -693.89570955 Ry Harris-Foulkes estimate = -693.89571148 Ry estimated scf accuracy < 0.00000543 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.05E-09, avg # of iterations = 3.4 total cpu time spent up to now is 13377.7 secs total energy = -693.89571049 Ry Harris-Foulkes estimate = -693.89571054 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.23E-11, avg # of iterations = 4.0 total cpu time spent up to now is 13411.2 secs total energy = -693.89571052 Ry Harris-Foulkes estimate = -693.89571053 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 10 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.54E-11, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 8.5970 magn: 0.6250 constr: 0.0000 atom: 2 charge: 3.5074 magn: 0.0641 constr: 0.0000 atom: 3 charge: 3.5077 magn: 0.0640 constr: 0.0000 atom: 4 charge: 0.6345 magn: 0.0013 constr: 0.0000 atom: 5 charge: 0.3647 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6460 magn: 0.0017 constr: 0.0000 atom: 7 charge: 0.4291 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.3849 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4034 magn: 0.0004 constr: 0.0000 atom: 10 charge: 0.6225 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6431 magn: 0.0017 constr: 0.0000 atom: 12 charge: 0.3911 magn: -0.0001 constr: 0.0000 atom: 13 charge: 0.4257 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.3903 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6188 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.5074 magn: 0.0641 constr: 0.0000 atom: 17 charge: 3.5077 magn: 0.0640 constr: 0.0000 atom: 18 charge: 0.6345 magn: 0.0013 constr: 0.0000 atom: 19 charge: 0.3647 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6460 magn: 0.0017 constr: 0.0000 atom: 21 charge: 0.4291 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.3849 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4034 magn: 0.0004 constr: 0.0000 atom: 24 charge: 0.6225 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6431 magn: 0.0017 constr: 0.0000 atom: 26 charge: 0.3911 magn: -0.0001 constr: 0.0000 atom: 27 charge: 0.4257 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.3903 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6188 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5966 magn: 0.6250 constr: 0.0000 atom: 31 charge: 3.5075 magn: 0.0639 constr: 0.0000 atom: 32 charge: 3.5078 magn: 0.0642 constr: 0.0000 atom: 33 charge: 0.6336 magn: 0.0013 constr: 0.0000 atom: 34 charge: 0.3650 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6475 magn: 0.0017 constr: 0.0000 atom: 36 charge: 0.4294 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.3846 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4023 magn: 0.0004 constr: 0.0000 atom: 39 charge: 0.6210 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6424 magn: 0.0017 constr: 0.0000 atom: 41 charge: 0.3899 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4251 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.3890 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6199 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.5075 magn: 0.0639 constr: 0.0000 atom: 46 charge: 3.5078 magn: 0.0642 constr: 0.0000 atom: 47 charge: 0.6336 magn: 0.0013 constr: 0.0000 atom: 48 charge: 0.3650 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6475 magn: 0.0017 constr: 0.0000 atom: 50 charge: 0.4294 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.3846 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4023 magn: 0.0004 constr: 0.0000 atom: 53 charge: 0.6210 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6424 magn: 0.0017 constr: 0.0000 atom: 55 charge: 0.3899 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4251 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.3890 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6199 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 13440.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1566 0.3541 0.1471 ( 53262 PWs) bands (ev): -20.3255 -20.3238 -20.1744 -20.1740 -19.9356 -19.9341 -19.8504 -19.8497 -13.8780 -13.8592 -13.8006 -13.7737 -12.8969 -12.8461 -12.8285 -12.8057 -11.7379 -11.6602 -11.6359 -11.6328 -8.8930 -8.8224 -8.7371 -8.7231 -8.0377 -8.0032 -7.0359 -6.9981 -6.7089 -6.6983 -6.6692 -6.6627 -6.2019 -6.1752 -6.0842 -6.0603 -5.5772 -5.5177 -5.1603 -5.1273 -5.0883 -5.0318 -4.8013 -4.7391 -4.7076 -4.6335 -4.5059 -4.4821 -4.4371 -4.4098 -4.3009 -4.2676 -4.1857 -4.1214 -3.9264 -3.8437 -3.8124 -3.7699 -3.7519 -3.6134 -3.4873 -3.4538 -3.3616 -3.3320 -3.2559 -3.2349 -2.8929 -2.8797 -2.8473 -2.8403 -2.6917 -2.6656 -1.8097 -1.8066 -1.7288 -1.7242 -1.5923 -1.5869 -1.5476 -1.5372 -1.1759 -1.1598 -0.8571 -0.7588 -0.4143 -0.4099 0.0314 0.0381 0.4724 0.4788 k = 0.1662 0.3542-0.4272 ( 53271 PWs) bands (ev): -20.3251 -20.3243 -20.1745 -20.1739 -19.9355 -19.9342 -19.8503 -19.8498 -13.8802 -13.8574 -13.7968 -13.7773 -12.8774 -12.8642 -12.8337 -12.8030 -11.7147 -11.6719 -11.6496 -11.6300 -8.8692 -8.8249 -8.7569 -8.7266 -8.0260 -8.0125 -7.0364 -6.9990 -6.7059 -6.7022 -6.6683 -6.6623 -6.2005 -6.1700 -6.0847 -6.0684 -5.5817 -5.5104 -5.1469 -5.1307 -5.0702 -5.0651 -4.7853 -4.7605 -4.6682 -4.6268 -4.5211 -4.5104 -4.4373 -4.4101 -4.2909 -4.2321 -4.1894 -4.1682 -3.9266 -3.8732 -3.7968 -3.7820 -3.6785 -3.6497 -3.4906 -3.4431 -3.3593 -3.3387 -3.2469 -3.2444 -2.8884 -2.8771 -2.8507 -2.8483 -2.6842 -2.6664 -1.8099 -1.8082 -1.7284 -1.7253 -1.5968 -1.5871 -1.5464 -1.5361 -1.1706 -1.1664 -0.8358 -0.7764 -0.4145 -0.4063 0.0282 0.0384 0.4689 0.4805 k = 0.1614 0.3542-0.1401 ( 53240 PWs) bands (ev): -20.3255 -20.3238 -20.1747 -20.1738 -19.9353 -19.9343 -19.8504 -19.8497 -13.8861 -13.8322 -13.8266 -13.7668 -12.8913 -12.8435 -12.8289 -12.8145 -11.7175 -11.6680 -11.6477 -11.6330 -8.8697 -8.8256 -8.7455 -8.7368 -8.0428 -7.9955 -7.0543 -6.9794 -6.7098 -6.6966 -6.6724 -6.6602 -6.1946 -6.1750 -6.0956 -6.0581 -5.6063 -5.4687 -5.1906 -5.1632 -5.0638 -4.9797 -4.8324 -4.7628 -4.7037 -4.6004 -4.5079 -4.5051 -4.4178 -4.4152 -4.2859 -4.2582 -4.2056 -4.1297 -3.9269 -3.8682 -3.8071 -3.7724 -3.7185 -3.6184 -3.4832 -3.4618 -3.3570 -3.3352 -3.2563 -3.2338 -2.8922 -2.8792 -2.8490 -2.8442 -2.6865 -2.6676 -1.8106 -1.8059 -1.7301 -1.7228 -1.5891 -1.5876 -1.5487 -1.5389 -1.1754 -1.1627 -0.8260 -0.7864 -0.4138 -0.4110 0.0272 0.0438 0.4698 0.4795 k = 0.1566-1.0624 0.1474 ( 53194 PWs) bands (ev): -20.2780 -20.2776 -20.2088 -20.2081 -19.8954 -19.8948 -19.8813 -19.8803 -13.9101 -13.9090 -13.7993 -13.7978 -12.8930 -12.8918 -12.8336 -12.8322 -11.6653 -11.6637 -11.6310 -11.6295 -8.8092 -8.8089 -8.7194 -8.7185 -7.9459 -7.9454 -6.9668 -6.9652 -6.6942 -6.6936 -6.6216 -6.6213 -6.2426 -6.2414 -6.1237 -6.1227 -5.6883 -5.6879 -5.3004 -5.2983 -5.2154 -5.2152 -4.9928 -4.9925 -4.7048 -4.7038 -4.5518 -4.5512 -4.4874 -4.4857 -4.3390 -4.3376 -4.1394 -4.1380 -3.8745 -3.8736 -3.8554 -3.8541 -3.6949 -3.6944 -3.3359 -3.3345 -3.2902 -3.2889 -3.1119 -3.1101 -2.8268 -2.8255 -2.7192 -2.7185 -2.6092 -2.6089 -1.8570 -1.8567 -1.7092 -1.7080 -1.5730 -1.5723 -1.5015 -1.5004 -1.0928 -1.0912 -0.7554 -0.7550 -0.1453 -0.1440 0.0556 0.0576 0.4866 0.4883 k = 0.1662-1.0623-0.4269 ( 53170 PWs) bands (ev): -20.2780 -20.2776 -20.2088 -20.2081 -19.8954 -19.8948 -19.8813 -19.8804 -13.9102 -13.9091 -13.7991 -13.7977 -12.8913 -12.8901 -12.8354 -12.8340 -11.6635 -11.6619 -11.6328 -11.6312 -8.8076 -8.8072 -8.7210 -8.7201 -7.9477 -7.9472 -6.9616 -6.9600 -6.6945 -6.6939 -6.6212 -6.6209 -6.2336 -6.2324 -6.1380 -6.1369 -5.6807 -5.6802 -5.3058 -5.3037 -5.2374 -5.2372 -4.9847 -4.9845 -4.6931 -4.6916 -4.5631 -4.5619 -4.4685 -4.4667 -4.2984 -4.2962 -4.1889 -4.1870 -3.8821 -3.8817 -3.8567 -3.8559 -3.6809 -3.6805 -3.3346 -3.3334 -3.2999 -3.2984 -3.1101 -3.1078 -2.8279 -2.8266 -2.6910 -2.6897 -2.6329 -2.6322 -1.8579 -1.8576 -1.7092 -1.7080 -1.5735 -1.5727 -1.5002 -1.4991 -1.0924 -1.0909 -0.7564 -0.7560 -0.1435 -0.1421 0.0511 0.0531 0.4889 0.4906 k = 0.1614-1.0624-0.1397 ( 53228 PWs) bands (ev): -20.2780 -20.2776 -20.2088 -20.2081 -19.8954 -19.8948 -19.8813 -19.8804 -13.9100 -13.9089 -13.7994 -13.7979 -12.8918 -12.8906 -12.8349 -12.8334 -11.6640 -11.6624 -11.6323 -11.6307 -8.8087 -8.8083 -8.7201 -8.7192 -7.9460 -7.9455 -6.9659 -6.9643 -6.6942 -6.6936 -6.6215 -6.6212 -6.2356 -6.2343 -6.1330 -6.1317 -5.6939 -5.6935 -5.2905 -5.2886 -5.2138 -5.2136 -4.9933 -4.9930 -4.7185 -4.7173 -4.5456 -4.5444 -4.4846 -4.4832 -4.3094 -4.3075 -4.1812 -4.1796 -3.8665 -3.8648 -3.8453 -3.8450 -3.7000 -3.6995 -3.3248 -3.3235 -3.3061 -3.3049 -3.1114 -3.1096 -2.8268 -2.8255 -2.6983 -2.6974 -2.6269 -2.6266 -1.8556 -1.8553 -1.7091 -1.7079 -1.5740 -1.5732 -1.5015 -1.5004 -1.0926 -1.0910 -0.7552 -0.7548 -0.1474 -0.1461 0.0571 0.0591 0.4872 0.4889 k =-0.4794 0.3541 0.1327 ( 53219 PWs) bands (ev): -20.3250 -20.3243 -20.1746 -20.1739 -19.9355 -19.9342 -19.8503 -19.8498 -13.8800 -13.8568 -13.7974 -13.7778 -12.8841 -12.8691 -12.8250 -12.7986 -11.6943 -11.6728 -11.6584 -11.6435 -8.8849 -8.8281 -8.7376 -8.7217 -8.0258 -8.0120 -7.0373 -7.0002 -6.7047 -6.7026 -6.6697 -6.6639 -6.1955 -6.1651 -6.0863 -6.0779 -5.5804 -5.5066 -5.1629 -5.1288 -5.0801 -5.0354 -4.8130 -4.7793 -4.6770 -4.6365 -4.4997 -4.4778 -4.4239 -4.4127 -4.2985 -4.2607 -4.2103 -4.1339 -3.8760 -3.8538 -3.7964 -3.7859 -3.7060 -3.6753 -3.4864 -3.4532 -3.3622 -3.3438 -3.2439 -3.2391 -2.8902 -2.8841 -2.8468 -2.8439 -2.6800 -2.6606 -1.8090 -1.8071 -1.7287 -1.7256 -1.5894 -1.5874 -1.5437 -1.5413 -1.1706 -1.1659 -0.8434 -0.7846 -0.4168 -0.4081 0.0294 0.0402 0.4727 0.4834 k =-0.4698 0.3543-0.4417 ( 53244 PWs) bands (ev): -20.3250 -20.3243 -20.1749 -20.1736 -19.9358 -19.9338 -19.8503 -19.8498 -13.8889 -13.8300 -13.8224 -13.7706 -12.8903 -12.8596 -12.8401 -12.7859 -11.7108 -11.6880 -11.6381 -11.6325 -8.9137 -8.8080 -8.7249 -8.7240 -8.0323 -8.0052 -7.0576 -6.9834 -6.7056 -6.7013 -6.6726 -6.6611 -6.2104 -6.1498 -6.0896 -6.0735 -5.6085 -5.4530 -5.2055 -5.1518 -5.0416 -5.0333 -4.8192 -4.8009 -4.6689 -4.5989 -4.4885 -4.4867 -4.4357 -4.4291 -4.3055 -4.2433 -4.2408 -4.0941 -3.8744 -3.8545 -3.7946 -3.7919 -3.7306 -3.6611 -3.4979 -3.4361 -3.3716 -3.3400 -3.2417 -3.2405 -2.8839 -2.8812 -2.8500 -2.8473 -2.6891 -2.6512 -1.8106 -1.8071 -1.7302 -1.7244 -1.5954 -1.5909 -1.5408 -1.5366 -1.1710 -1.1627 -0.8745 -0.7563 -0.4178 -0.4040 0.0237 0.0436 0.4674 0.4885 k =-0.4793-1.0624 0.1330 ( 53184 PWs) bands (ev): -20.2780 -20.2776 -20.2088 -20.2081 -19.8954 -19.8947 -19.8813 -19.8804 -13.9115 -13.9104 -13.7978 -13.7964 -12.8850 -12.8838 -12.8420 -12.8406 -11.6532 -11.6519 -11.6425 -11.6412 -8.7900 -8.7897 -8.7397 -8.7387 -7.9489 -7.9484 -6.9616 -6.9600 -6.6921 -6.6915 -6.6213 -6.6210 -6.2447 -6.2434 -6.1214 -6.1202 -5.6855 -5.6850 -5.3074 -5.3056 -5.2062 -5.2056 -5.0193 -5.0188 -4.6565 -4.6553 -4.5863 -4.5850 -4.4883 -4.4869 -4.2933 -4.2915 -4.1918 -4.1897 -3.8846 -3.8839 -3.8563 -3.8550 -3.6859 -3.6852 -3.3143 -3.3133 -3.2820 -3.2806 -3.1269 -3.1250 -2.8272 -2.8258 -2.7005 -2.6993 -2.6348 -2.6340 -1.8554 -1.8551 -1.7084 -1.7072 -1.5750 -1.5742 -1.5022 -1.5011 -1.0921 -1.0905 -0.7478 -0.7474 -0.1445 -0.1432 0.0572 0.0592 0.4821 0.4838 k =-0.4697-1.0623-0.4414 ( 53192 PWs) bands (ev): -20.2780 -20.2776 -20.2088 -20.2081 -19.8954 -19.8947 -19.8813 -19.8804 -13.9118 -13.9106 -13.7975 -13.7961 -12.8859 -12.8850 -12.8409 -12.8396 -11.6550 -11.6542 -11.6403 -11.6395 -8.7891 -8.7889 -8.7402 -8.7393 -7.9508 -7.9503 -6.9568 -6.9551 -6.6924 -6.6919 -6.6210 -6.6207 -6.2490 -6.2479 -6.1173 -6.1165 -5.6876 -5.6870 -5.3024 -5.3007 -5.2348 -5.2348 -4.9869 -4.9865 -4.6825 -4.6811 -4.5752 -4.5736 -4.4752 -4.4737 -4.3249 -4.3237 -4.1495 -4.1475 -3.9134 -3.9133 -3.8546 -3.8527 -3.6757 -3.6755 -3.3279 -3.3269 -3.2695 -3.2680 -3.1215 -3.1195 -2.8278 -2.8266 -2.7187 -2.7176 -2.6191 -2.6185 -1.8567 -1.8564 -1.7092 -1.7080 -1.5774 -1.5766 -1.4987 -1.4976 -1.0926 -1.0911 -0.7475 -0.7471 -0.1449 -0.1435 0.0554 0.0574 0.4827 0.4844 k =-0.1566 0.3542-0.1473 ( 53262 PWs) bands (ev): -20.3255 -20.3238 -20.1744 -20.1740 -19.9356 -19.9340 -19.8504 -19.8497 -13.8782 -13.8591 -13.8006 -13.7738 -12.8968 -12.8468 -12.8279 -12.8057 -11.7379 -11.6600 -11.6363 -11.6325 -8.8929 -8.8226 -8.7377 -8.7225 -8.0378 -8.0031 -7.0358 -6.9982 -6.7088 -6.6984 -6.6691 -6.6627 -6.2025 -6.1746 -6.0841 -6.0605 -5.5770 -5.5179 -5.1608 -5.1262 -5.0890 -5.0319 -4.8016 -4.7391 -4.7078 -4.6330 -4.5061 -4.4816 -4.4385 -4.4087 -4.3015 -4.2655 -4.1875 -4.1209 -3.9262 -3.8439 -3.8123 -3.7701 -3.7516 -3.6139 -3.4870 -3.4539 -3.3619 -3.3319 -3.2558 -3.2348 -2.8927 -2.8796 -2.8490 -2.8390 -2.6919 -2.6653 -1.8102 -1.8061 -1.7286 -1.7244 -1.5915 -1.5880 -1.5469 -1.5377 -1.1760 -1.1597 -0.8571 -0.7588 -0.4142 -0.4100 0.0307 0.0387 0.4704 0.4808 k =-0.1662 0.3540 0.4271 ( 53271 PWs) bands (ev): -20.3250 -20.3243 -20.1745 -20.1739 -19.9355 -19.9342 -19.8503 -19.8498 -13.8805 -13.8570 -13.7970 -13.7773 -12.8770 -12.8648 -12.8337 -12.8029 -11.7147 -11.6715 -11.6501 -11.6298 -8.8689 -8.8250 -8.7578 -8.7258 -8.0260 -8.0124 -7.0360 -6.9994 -6.7053 -6.7029 -6.6683 -6.6623 -6.2010 -6.1696 -6.0838 -6.0693 -5.5820 -5.5102 -5.1465 -5.1307 -5.0701 -5.0653 -4.7857 -4.7605 -4.6675 -4.6276 -4.5211 -4.5107 -4.4377 -4.4095 -4.2904 -4.2304 -4.1915 -4.1679 -3.9264 -3.8730 -3.7984 -3.7805 -3.6779 -3.6506 -3.4907 -3.4430 -3.3597 -3.3386 -3.2474 -3.2437 -2.8886 -2.8768 -2.8503 -2.8489 -2.6847 -2.6657 -1.8108 -1.8074 -1.7285 -1.7253 -1.5960 -1.5883 -1.5447 -1.5375 -1.1713 -1.1656 -0.8358 -0.7764 -0.4139 -0.4069 0.0277 0.0389 0.4678 0.4817 k =-0.1614 0.3541 0.1399 ( 53240 PWs) bands (ev): -20.3255 -20.3238 -20.1747 -20.1738 -19.9354 -19.9343 -19.8504 -19.8497 -13.8862 -13.8321 -13.8266 -13.7669 -12.8913 -12.8438 -12.8289 -12.8144 -11.7175 -11.6683 -11.6470 -11.6334 -8.8694 -8.8260 -8.7458 -8.7364 -8.0427 -7.9955 -7.0541 -6.9797 -6.7096 -6.6968 -6.6724 -6.6602 -6.1950 -6.1746 -6.0954 -6.0583 -5.6064 -5.4686 -5.1908 -5.1626 -5.0637 -4.9801 -4.8328 -4.7625 -4.7037 -4.6002 -4.5081 -4.5062 -4.4166 -4.4153 -4.2850 -4.2585 -4.2064 -4.1294 -3.9268 -3.8677 -3.8076 -3.7717 -3.7195 -3.6180 -3.4832 -3.4619 -3.3574 -3.3350 -3.2557 -3.2342 -2.8916 -2.8795 -2.8507 -2.8430 -2.6868 -2.6671 -1.8110 -1.8055 -1.7300 -1.7229 -1.5890 -1.5877 -1.5485 -1.5391 -1.1757 -1.1625 -0.8259 -0.7865 -0.4145 -0.4102 0.0273 0.0436 0.4690 0.4804 k = 0.4793 0.3541-0.1328 ( 53219 PWs) bands (ev): -20.3250 -20.3243 -20.1746 -20.1739 -19.9355 -19.9342 -19.8503 -19.8498 -13.8801 -13.8566 -13.7977 -13.7776 -12.8839 -12.8694 -12.8248 -12.7987 -11.6942 -11.6730 -11.6581 -11.6436 -8.8849 -8.8282 -8.7368 -8.7223 -8.0258 -8.0121 -7.0375 -7.0001 -6.7048 -6.7024 -6.6697 -6.6640 -6.1956 -6.1650 -6.0866 -6.0777 -5.5806 -5.5066 -5.1619 -5.1303 -5.0796 -5.0352 -4.8136 -4.7786 -4.6772 -4.6369 -4.4997 -4.4768 -4.4232 -4.4138 -4.2992 -4.2605 -4.2100 -4.1339 -3.8759 -3.8537 -3.7949 -3.7873 -3.7063 -3.6753 -3.4859 -3.4537 -3.3619 -3.3440 -3.2432 -3.2397 -2.8896 -2.8844 -2.8486 -2.8424 -2.6798 -2.6608 -1.8095 -1.8067 -1.7287 -1.7256 -1.5898 -1.5869 -1.5442 -1.5409 -1.1702 -1.1663 -0.8434 -0.7845 -0.4161 -0.4089 0.0287 0.0409 0.4721 0.4839 ------ SPIN DOWN ---------- k = 0.1566 0.3541 0.1471 ( 53262 PWs) bands (ev): -20.2109 -20.2090 -20.0613 -20.0609 -19.8160 -19.8144 -19.7251 -19.7243 -13.8491 -13.8306 -13.7722 -13.7452 -12.8660 -12.8163 -12.7951 -12.7735 -11.7222 -11.6441 -11.6198 -11.6162 -8.8715 -8.7986 -8.7015 -8.6873 -7.9287 -7.8930 -6.9600 -6.9207 -6.5916 -6.5832 -6.2937 -6.2795 -6.1582 -6.1301 -6.0467 -6.0255 -5.5609 -5.5013 -5.1412 -5.1089 -5.0763 -5.0124 -4.7838 -4.7200 -4.6590 -4.6000 -4.4171 -4.3962 -4.3841 -4.3577 -4.2741 -4.2479 -4.1668 -4.1060 -3.7846 -3.7652 -3.7234 -3.7184 -3.6863 -3.5754 -3.4256 -3.3821 -3.3237 -3.2925 -3.1324 -3.0983 -2.8413 -2.8223 -2.5795 -2.5727 -1.4306 -1.4208 -1.3701 -1.3627 -1.3477 -1.3370 -1.2805 -1.2769 -1.0930 -1.0887 -0.8782 -0.8695 -0.6459 -0.5520 -0.2990 -0.2947 0.1481 0.1544 2.1258 2.1292 k = 0.1662 0.3542-0.4272 ( 53271 PWs) bands (ev): -20.2104 -20.2096 -20.0615 -20.0608 -19.8159 -19.8145 -19.7250 -19.7244 -13.8514 -13.8285 -13.7684 -13.7490 -12.8477 -12.8319 -12.8017 -12.7707 -11.6988 -11.6556 -11.6336 -11.6137 -8.8486 -8.8034 -8.7188 -8.6898 -7.9167 -7.9026 -6.9607 -6.9215 -6.5896 -6.5862 -6.2899 -6.2814 -6.1538 -6.1262 -6.0485 -6.0341 -5.5654 -5.4936 -5.1333 -5.1108 -5.0531 -5.0480 -4.7632 -4.7463 -4.6277 -4.5932 -4.4331 -4.4241 -4.3740 -4.3490 -4.2715 -4.2152 -4.1763 -4.1543 -3.7874 -3.7474 -3.7371 -3.7172 -3.6407 -3.5994 -3.4340 -3.3891 -3.3147 -3.2887 -3.1205 -3.1114 -2.8352 -2.8260 -2.5773 -2.5754 -1.4280 -1.4226 -1.3680 -1.3665 -1.3452 -1.3410 -1.2823 -1.2768 -1.0928 -1.0877 -0.8763 -0.8731 -0.6261 -0.5685 -0.3000 -0.2926 0.1455 0.1551 2.1218 2.1323 k = 0.1614 0.3542-0.1401 ( 53240 PWs) bands (ev): -20.2109 -20.2091 -20.0616 -20.0606 -19.8157 -19.8146 -19.7251 -19.7243 -13.8572 -13.8032 -13.7985 -13.7385 -12.8605 -12.8119 -12.7989 -12.7807 -11.7016 -11.6518 -11.6317 -11.6167 -8.8480 -8.8050 -8.7083 -8.6994 -7.9341 -7.8849 -6.9794 -6.9011 -6.5929 -6.5814 -6.2997 -6.2765 -6.1454 -6.1279 -6.0611 -6.0253 -5.5904 -5.4521 -5.1753 -5.1389 -5.0517 -4.9620 -4.8166 -4.7423 -4.6566 -4.5697 -4.4302 -4.4063 -4.3664 -4.3519 -4.2674 -4.2372 -4.1881 -4.1184 -3.7778 -3.7654 -3.7393 -3.7153 -3.6541 -3.5893 -3.4199 -3.3982 -3.3174 -3.2923 -3.1278 -3.1028 -2.8382 -2.8241 -2.5796 -2.5736 -1.4299 -1.4194 -1.3701 -1.3641 -1.3476 -1.3358 -1.2813 -1.2777 -1.0914 -1.0904 -0.8785 -0.8711 -0.6159 -0.5795 -0.2982 -0.2958 0.1433 0.1594 2.1231 2.1311 k = 0.1566-1.0624 0.1474 ( 53194 PWs) bands (ev): -20.1621 -20.1617 -20.0964 -20.0956 -19.7751 -19.7744 -19.7563 -19.7553 -13.8819 -13.8808 -13.7713 -13.7699 -12.8647 -12.8635 -12.7994 -12.7980 -11.6495 -11.6479 -11.6146 -11.6132 -8.7891 -8.7888 -8.6821 -8.6813 -7.8336 -7.8331 -6.8879 -6.8863 -6.5388 -6.5384 -6.2742 -6.2735 -6.1995 -6.1983 -6.0892 -6.0882 -5.6741 -5.6737 -5.2837 -5.2816 -5.1932 -5.1928 -4.9692 -4.9690 -4.6646 -4.6634 -4.4510 -4.4506 -4.4382 -4.4362 -4.3259 -4.3247 -4.1274 -4.1261 -3.8191 -3.8173 -3.7397 -3.7390 -3.6348 -3.6341 -3.2996 -3.2982 -3.2290 -3.2281 -2.9989 -2.9968 -2.5968 -2.5960 -2.5474 -2.5460 -1.4221 -1.4216 -1.4015 -1.4011 -1.3165 -1.3154 -1.2677 -1.2674 -1.0702 -1.0690 -0.7081 -0.7064 -0.5485 -0.5482 -0.1142 -0.1130 0.2069 0.2090 2.1303 2.1327 k = 0.1662-1.0623-0.4269 ( 53170 PWs) bands (ev): -20.1621 -20.1617 -20.0964 -20.0956 -19.7751 -19.7744 -19.7563 -19.7553 -13.8821 -13.8809 -13.7712 -13.7697 -12.8630 -12.8618 -12.8011 -12.7997 -11.6476 -11.6460 -11.6165 -11.6149 -8.7876 -8.7872 -8.6836 -8.6828 -7.8355 -7.8350 -6.8824 -6.8807 -6.5383 -6.5379 -6.2746 -6.2738 -6.1892 -6.1879 -6.1054 -6.1044 -5.6681 -5.6677 -5.2893 -5.2873 -5.2098 -5.2097 -4.9614 -4.9612 -4.6617 -4.6602 -4.4611 -4.4600 -4.4136 -4.4121 -4.2852 -4.2831 -4.1786 -4.1767 -3.8234 -3.8214 -3.7214 -3.7206 -3.6458 -3.6452 -3.2921 -3.2905 -3.2442 -3.2432 -2.9913 -2.9890 -2.5970 -2.5962 -2.5473 -2.5460 -1.4378 -1.4375 -1.3852 -1.3851 -1.3175 -1.3164 -1.2674 -1.2671 -1.0698 -1.0686 -0.7076 -0.7059 -0.5495 -0.5491 -0.1127 -0.1114 0.2046 0.2067 2.1310 2.1334 k = 0.1614-1.0624-0.1397 ( 53228 PWs) bands (ev): -20.1621 -20.1617 -20.0964 -20.0956 -19.7751 -19.7744 -19.7563 -19.7553 -13.8819 -13.8807 -13.7714 -13.7700 -12.8635 -12.8623 -12.8006 -12.7992 -11.6481 -11.6465 -11.6160 -11.6144 -8.7887 -8.7883 -8.6827 -8.6818 -7.8337 -7.8332 -6.8869 -6.8853 -6.5387 -6.5384 -6.2741 -6.2733 -6.1910 -6.1897 -6.1002 -6.0990 -5.6802 -5.6797 -5.2735 -5.2716 -5.1932 -5.1930 -4.9679 -4.9676 -4.6734 -4.6722 -4.4640 -4.4627 -4.4198 -4.4190 -4.2965 -4.2948 -4.1697 -4.1683 -3.8176 -3.8156 -3.7054 -3.7052 -3.6584 -3.6580 -3.2948 -3.2932 -3.2366 -3.2359 -2.9965 -2.9943 -2.5966 -2.5957 -2.5471 -2.5458 -1.4300 -1.4297 -1.3914 -1.3912 -1.3190 -1.3179 -1.2675 -1.2673 -1.0701 -1.0689 -0.7081 -0.7064 -0.5477 -0.5474 -0.1153 -0.1141 0.2074 0.2095 2.1309 2.1333 k =-0.4794 0.3541 0.1327 ( 53219 PWs) bands (ev): -20.2104 -20.2095 -20.0615 -20.0608 -19.8159 -19.8145 -19.7250 -19.7244 -13.8512 -13.8280 -13.7688 -13.7494 -12.8542 -12.8375 -12.7927 -12.7660 -11.6780 -11.6570 -11.6421 -11.6274 -8.8631 -8.8072 -8.6995 -8.6853 -7.9167 -7.9022 -6.9616 -6.9226 -6.5893 -6.5859 -6.2923 -6.2839 -6.1499 -6.1203 -6.0508 -6.0435 -5.5639 -5.4893 -5.1488 -5.1108 -5.0583 -5.0171 -4.7841 -4.7636 -4.6370 -4.5984 -4.4160 -4.3916 -4.3670 -4.3546 -4.2782 -4.2411 -4.1954 -4.1204 -3.7590 -3.7394 -3.7124 -3.6972 -3.6596 -3.6404 -3.4279 -3.3960 -3.3225 -3.3044 -3.1165 -3.1088 -2.8338 -2.8288 -2.5753 -2.5738 -1.4215 -1.4206 -1.3705 -1.3681 -1.3402 -1.3380 -1.2823 -1.2770 -1.0923 -1.0873 -0.8762 -0.8722 -0.6331 -0.5769 -0.3008 -0.2933 0.1471 0.1568 2.1219 2.1329 k =-0.4698 0.3543-0.4417 ( 53244 PWs) bands (ev): -20.2104 -20.2095 -20.0618 -20.0605 -19.8163 -19.8142 -19.7250 -19.7244 -13.8601 -13.8008 -13.7941 -13.7423 -12.8611 -12.8261 -12.8088 -12.7534 -11.6947 -11.6725 -11.6216 -11.6163 -8.8918 -8.7864 -8.6880 -8.6873 -7.9235 -7.8949 -6.9827 -6.9049 -6.5912 -6.5847 -6.2947 -6.2808 -6.1625 -6.1046 -6.0545 -6.0406 -5.5925 -5.4354 -5.1909 -5.1304 -5.0274 -5.0120 -4.7933 -4.7772 -4.6324 -4.5698 -4.4011 -4.3840 -4.3820 -4.3795 -4.2815 -4.2285 -4.2260 -4.0784 -3.7556 -3.7526 -3.7186 -3.7182 -3.6538 -3.6252 -3.4394 -3.3802 -3.3291 -3.2987 -3.1204 -3.1053 -2.8360 -2.8261 -2.5755 -2.5732 -1.4233 -1.4225 -1.3694 -1.3668 -1.3435 -1.3397 -1.2838 -1.2732 -1.0943 -1.0840 -0.8765 -0.8713 -0.6613 -0.5490 -0.3026 -0.2906 0.1417 0.1607 2.1167 2.1386 k =-0.4793-1.0624 0.1330 ( 53184 PWs) bands (ev): -20.1621 -20.1617 -20.0964 -20.0956 -19.7751 -19.7744 -19.7563 -19.7553 -13.8833 -13.8822 -13.7698 -13.7684 -12.8566 -12.8555 -12.8079 -12.8064 -11.6373 -11.6360 -11.6263 -11.6250 -8.7701 -8.7698 -8.7023 -8.7013 -7.8366 -7.8361 -6.8830 -6.8814 -6.5385 -6.5381 -6.2694 -6.2686 -6.2000 -6.1987 -6.0887 -6.0876 -5.6726 -5.6721 -5.2915 -5.2898 -5.1862 -5.1855 -4.9956 -4.9951 -4.6247 -4.6235 -4.4901 -4.4882 -4.4250 -4.4243 -4.2765 -4.2749 -4.1801 -4.1781 -3.8235 -3.8214 -3.7348 -3.7344 -3.6504 -3.6497 -3.2737 -3.2722 -3.2161 -3.2153 -3.0133 -3.0111 -2.5970 -2.5960 -2.5466 -2.5452 -1.4248 -1.4246 -1.4032 -1.4031 -1.3196 -1.3185 -1.2674 -1.2671 -1.0708 -1.0695 -0.7075 -0.7058 -0.5419 -0.5416 -0.1133 -0.1121 0.2074 0.2095 2.1300 2.1324 k =-0.4697-1.0623-0.4414 ( 53192 PWs) bands (ev): -20.1621 -20.1617 -20.0964 -20.0956 -19.7751 -19.7744 -19.7563 -19.7553 -13.8836 -13.8825 -13.7695 -13.7681 -12.8575 -12.8565 -12.8069 -12.8056 -11.6391 -11.6383 -11.6240 -11.6233 -8.7691 -8.7688 -8.7030 -8.7020 -7.8385 -7.8380 -6.8777 -6.8760 -6.5383 -6.5379 -6.2703 -6.2695 -6.2055 -6.2043 -6.0834 -6.0826 -5.6748 -5.6741 -5.2872 -5.2855 -5.2149 -5.2148 -4.9605 -4.9602 -4.6488 -4.6475 -4.4751 -4.4729 -4.4200 -4.4191 -4.3108 -4.3097 -4.1378 -4.1359 -3.8229 -3.8212 -3.7667 -3.7666 -3.6320 -3.6316 -3.2828 -3.2817 -3.2094 -3.2083 -3.0108 -3.0086 -2.6003 -2.5994 -2.5441 -2.5428 -1.4172 -1.4166 -1.4133 -1.4128 -1.3165 -1.3155 -1.2688 -1.2685 -1.0709 -1.0697 -0.7078 -0.7060 -0.5410 -0.5406 -0.1131 -0.1118 0.2057 0.2077 2.1296 2.1320 k =-0.1566 0.3542-0.1473 ( 53262 PWs) bands (ev): -20.2109 -20.2090 -20.0613 -20.0609 -19.8160 -19.8144 -19.7251 -19.7243 -13.8492 -13.8305 -13.7722 -13.7453 -12.8658 -12.8171 -12.7944 -12.7736 -11.7222 -11.6440 -11.6201 -11.6160 -8.8713 -8.7988 -8.7022 -8.6866 -7.9288 -7.8929 -6.9600 -6.9208 -6.5916 -6.5832 -6.2938 -6.2794 -6.1588 -6.1294 -6.0467 -6.0256 -5.5607 -5.5014 -5.1417 -5.1076 -5.0771 -5.0124 -4.7841 -4.7201 -4.6592 -4.5995 -4.4172 -4.3967 -4.3844 -4.3566 -4.2746 -4.2461 -4.1686 -4.1054 -3.7849 -3.7649 -3.7236 -3.7181 -3.6862 -3.5755 -3.4253 -3.3825 -3.3241 -3.2923 -3.1325 -3.0982 -2.8415 -2.8222 -2.5799 -2.5724 -1.4310 -1.4204 -1.3703 -1.3626 -1.3472 -1.3374 -1.2802 -1.2771 -1.0934 -1.0883 -0.8782 -0.8694 -0.6459 -0.5519 -0.2988 -0.2950 0.1477 0.1548 2.1236 2.1315 k =-0.1662 0.3540 0.4271 ( 53271 PWs) bands (ev): -20.2104 -20.2096 -20.0615 -20.0607 -19.8159 -19.8145 -19.7250 -19.7244 -13.8517 -13.8282 -13.7685 -13.7489 -12.8472 -12.8326 -12.8017 -12.7705 -11.6989 -11.6553 -11.6340 -11.6136 -8.8483 -8.8036 -8.7197 -8.6890 -7.9168 -7.9024 -6.9603 -6.9219 -6.5895 -6.5862 -6.2893 -6.2821 -6.1542 -6.1258 -6.0476 -6.0350 -5.5657 -5.4934 -5.1329 -5.1108 -5.0529 -5.0482 -4.7636 -4.7462 -4.6270 -4.5939 -4.4346 -4.4236 -4.3733 -4.3489 -4.2709 -4.2135 -4.1786 -4.1541 -3.7877 -3.7485 -3.7359 -3.7168 -3.6403 -3.5999 -3.4340 -3.3891 -3.3152 -3.2885 -3.1205 -3.1112 -2.8356 -2.8255 -2.5777 -2.5751 -1.4285 -1.4221 -1.3691 -1.3654 -1.3437 -1.3424 -1.2823 -1.2767 -1.0930 -1.0875 -0.8774 -0.8719 -0.6261 -0.5685 -0.2994 -0.2933 0.1454 0.1552 2.1211 2.1331 k =-0.1614 0.3541 0.1399 ( 53240 PWs) bands (ev): -20.2109 -20.2091 -20.0616 -20.0606 -19.8158 -19.8146 -19.7251 -19.7243 -13.8572 -13.8031 -13.7984 -13.7385 -12.8604 -12.8123 -12.7988 -12.7805 -11.7016 -11.6521 -11.6310 -11.6171 -8.8477 -8.8054 -8.7087 -8.6989 -7.9341 -7.8849 -6.9792 -6.9013 -6.5929 -6.5814 -6.2994 -6.2770 -6.1455 -6.1278 -6.0607 -6.0255 -5.5904 -5.4520 -5.1755 -5.1382 -5.0517 -4.9625 -4.8169 -4.7421 -4.6564 -4.5697 -4.4321 -4.4060 -4.3656 -4.3509 -4.2659 -4.2383 -4.1890 -4.1182 -3.7775 -3.7657 -3.7393 -3.7152 -3.6544 -3.5890 -3.4195 -3.3988 -3.3177 -3.2920 -3.1277 -3.1028 -2.8382 -2.8242 -2.5799 -2.5733 -1.4302 -1.4190 -1.3698 -1.3645 -1.3470 -1.3362 -1.2809 -1.2781 -1.0921 -1.0898 -0.8791 -0.8706 -0.6158 -0.5795 -0.2986 -0.2956 0.1434 0.1593 2.1227 2.1315 k = 0.4793 0.3541-0.1328 ( 53219 PWs) bands (ev): -20.2104 -20.2095 -20.0615 -20.0608 -19.8159 -19.8145 -19.7250 -19.7244 -13.8513 -13.8278 -13.7691 -13.7492 -12.8540 -12.8379 -12.7924 -12.7662 -11.6780 -11.6572 -11.6419 -11.6275 -8.8631 -8.8073 -8.6987 -8.6859 -7.9166 -7.9022 -6.9617 -6.9224 -6.5892 -6.5860 -6.2927 -6.2834 -6.1501 -6.1200 -6.0514 -6.0431 -5.5641 -5.4892 -5.1479 -5.1123 -5.0579 -5.0168 -4.7846 -4.7629 -4.6373 -4.5986 -4.4148 -4.3917 -4.3671 -4.3549 -4.2791 -4.2406 -4.1953 -4.1204 -3.7574 -3.7408 -3.7126 -3.6975 -3.6595 -3.6404 -3.4275 -3.3965 -3.3222 -3.3046 -3.1166 -3.1087 -2.8336 -2.8289 -2.5759 -2.5733 -1.4220 -1.4201 -1.3699 -1.3688 -1.3406 -1.3376 -1.2822 -1.2771 -1.0926 -1.0870 -0.8753 -0.8731 -0.6332 -0.5769 -0.3000 -0.2941 0.1468 0.1571 2.1215 2.1334 highest occupied, lowest unoccupied level (ev): 0.4906 2.1167 ! total energy = -693.89571052 Ry Harris-Foulkes estimate = -693.89571053 Ry estimated scf accuracy < 9.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -788.03800121 Ry hartree contribution = 464.09010963 Ry xc contribution = -174.38119394 Ry ewald contribution = -195.56662500 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 10 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00067327 -0.00028348 0.00081894 atom 3 type 3 force = 0.00086243 0.00013692 -0.00026052 atom 4 type 2 force = -0.00021179 -0.00037086 0.00005329 atom 5 type 4 force = 0.00041131 0.00014118 0.00073370 atom 6 type 2 force = -0.00031166 -0.00042865 -0.00004164 atom 7 type 4 force = 0.00007082 0.00005454 -0.00034574 atom 8 type 4 force = -0.00025847 0.00002809 -0.00010345 atom 9 type 4 force = 0.00036011 0.00003215 0.00012474 atom 10 type 2 force = 0.00001359 -0.00006865 -0.00007827 atom 11 type 2 force = -0.00002104 -0.00051725 -0.00017906 atom 12 type 4 force = -0.00010466 0.00004506 -0.00018007 atom 13 type 4 force = -0.00019783 0.00010157 -0.00009575 atom 14 type 4 force = -0.00015290 0.00001252 0.00034673 atom 15 type 2 force = -0.00042898 -0.00039193 -0.00052286 atom 16 type 3 force = 0.00067327 0.00028348 -0.00081894 atom 17 type 3 force = -0.00086243 -0.00013692 0.00026052 atom 18 type 2 force = 0.00021179 0.00037086 -0.00005329 atom 19 type 4 force = -0.00041131 -0.00014118 -0.00073370 atom 20 type 2 force = 0.00031166 0.00042865 0.00004164 atom 21 type 4 force = -0.00007082 -0.00005454 0.00034574 atom 22 type 4 force = 0.00025847 -0.00002809 0.00010345 atom 23 type 4 force = -0.00036011 -0.00003215 -0.00012474 atom 24 type 2 force = -0.00001359 0.00006865 0.00007827 atom 25 type 2 force = 0.00002104 0.00051725 0.00017906 atom 26 type 4 force = 0.00010466 -0.00004506 0.00018007 atom 27 type 4 force = 0.00019783 -0.00010157 0.00009575 atom 28 type 4 force = 0.00015290 -0.00001252 -0.00034673 atom 29 type 2 force = 0.00042898 0.00039193 0.00052286 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = 0.00068983 0.00001636 -0.00065350 atom 32 type 3 force = -0.00071495 0.00032244 0.00025255 atom 33 type 2 force = -0.00014602 -0.00052280 -0.00018783 atom 34 type 4 force = -0.00034635 0.00009241 -0.00059863 atom 35 type 2 force = 0.00027248 -0.00039884 0.00013684 atom 36 type 4 force = -0.00000545 0.00007782 0.00038277 atom 37 type 4 force = 0.00027282 0.00008701 0.00006295 atom 38 type 4 force = -0.00032269 0.00007597 -0.00002411 atom 39 type 2 force = 0.00000394 -0.00023238 -0.00015615 atom 40 type 2 force = -0.00003146 -0.00040306 0.00012717 atom 41 type 4 force = 0.00015559 0.00016789 0.00012681 atom 42 type 4 force = 0.00012230 -0.00000098 0.00014816 atom 43 type 4 force = 0.00014508 -0.00001500 -0.00036637 atom 44 type 2 force = 0.00046133 -0.00068075 0.00030179 atom 45 type 3 force = -0.00068983 -0.00001636 0.00065350 atom 46 type 3 force = 0.00071495 -0.00032244 -0.00025255 atom 47 type 2 force = 0.00014602 0.00052280 0.00018783 atom 48 type 4 force = 0.00034635 -0.00009241 0.00059863 atom 49 type 2 force = -0.00027248 0.00039884 -0.00013684 atom 50 type 4 force = 0.00000545 -0.00007782 -0.00038277 atom 51 type 4 force = -0.00027282 -0.00008701 -0.00006295 atom 52 type 4 force = 0.00032269 -0.00007597 0.00002411 atom 53 type 2 force = -0.00000394 0.00023238 0.00015615 atom 54 type 2 force = 0.00003146 0.00040306 -0.00012717 atom 55 type 4 force = -0.00015559 -0.00016789 -0.00012681 atom 56 type 4 force = -0.00012230 0.00000098 -0.00014816 atom 57 type 4 force = -0.00014508 0.00001500 0.00036637 atom 58 type 2 force = -0.00046133 0.00068075 -0.00030179 Total force = 0.004252 Total SCF correction = 0.000187 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.09 0.00000267 -0.00000010 -0.00000522 0.39 -0.01 -0.77 -0.00000010 0.00000069 -0.00000051 -0.01 0.10 -0.07 -0.00000522 -0.00000051 -0.00000153 -0.77 -0.07 -0.22 number of scf cycles = 38 number of bfgs steps = 37 enthalpy old = -693.8956475237 Ry enthalpy new = -693.8957105190 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0273455491 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 4242.38951 a.u.^3 ( 628.65726 Ang^3 ) density = 1.38284 g/cm^3 CELL_PARAMETERS (angstrom) 10.804526680 0.001157448 0.168724790 0.000561819 4.864344655 0.000972136 -0.285152217 0.002211504 11.956998159 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.800257776 0.981995245 12.055190125 O 0.455483637 0.951619453 10.389193701 C 9.372136990 2.396363531 10.195749107 H 8.994214991 3.197555338 9.563204575 C 0.674761941 2.567217719 8.664442560 H 1.365569370 1.849909864 8.207806446 H 1.274066141 3.374420586 9.112704780 H 0.031634728 3.014568324 7.897939693 C 8.529744379 1.939314982 11.226810808 C 7.204276774 2.628333155 11.449368827 H 7.632241008 3.402885566 0.259376761 H 6.465367372 1.911023968 11.825213098 H 6.838032655 3.112891905 10.536886394 C -0.136811130 1.911278964 9.754810822 O 1.719678505 3.885718362 0.071504960 O 10.064452644 3.916094154 1.737501394 C 1.147799291 2.471350077 1.930945988 H 1.525721290 1.670158269 2.563490510 C 9.845174340 2.300495889 3.462252525 H 9.154366911 3.017803743 3.918888650 H 9.245870140 1.493293021 3.013990304 H 10.488301563 1.853145283 4.228755403 C 1.990191902 2.928398625 0.899884277 C 3.315659507 2.239380452 0.677326257 H 2.887695273 1.464828041 11.867318334 H 4.054568909 2.956689639 0.301481997 H 3.681903626 1.754821703 1.589808690 C 10.656747411 2.956434643 2.371884273 Cu 5.259968146 2.433856804 6.063347542 O 6.977804929 3.413055003 6.133650105 O 4.522657833 3.378417224 7.637292453 C 6.407487361 -0.038254885 7.993726312 H 6.784793412 0.765644864 8.623924082 C 4.298671043 0.135309786 9.354468021 H 3.607099102 4.283513287 9.811895705 H 3.700769034 0.941630048 8.902830929 H 4.939982991 0.584563063 10.121367242 C 7.249582644 4.368846290 6.963255340 C 8.574794006 0.192943344 6.738962378 H 8.431305789 0.969383194 5.971868767 H 9.314283823 4.340316255 6.363500369 H 8.941550373 0.677642816 7.651147943 C 5.113014168 4.341409539 8.268342782 O 3.542131362 1.454658604 5.993044980 O 5.997278448 1.489296383 4.489402643 C 4.112448920 4.905968492 4.132968773 H 3.735142869 4.102068744 3.502771002 C 6.221265248 4.732403821 2.772227074 H 6.912837179 0.584200320 2.314799380 H 6.819167248 3.926083559 3.223864155 H 5.579953290 4.283150545 2.005327853 C 3.270353637 0.498867317 5.163439756 C 1.945142275 4.674770263 5.387732706 H 2.088630492 3.898330414 6.154826317 H 1.205652459 0.527397352 5.763194726 H 1.578385908 4.190070791 4.475547153 C 5.406922124 0.526304068 3.858352313 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.15141, renormalised to 178.00000 total cpu time spent up to now is 13460.9 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.1 total cpu time spent up to now is 13505.3 secs total energy = -693.89380930 Ry Harris-Foulkes estimate = -693.29902154 Ry estimated scf accuracy < 0.00198098 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 4.4 total cpu time spent up to now is 13546.6 secs total energy = -693.89482353 Ry Harris-Foulkes estimate = -693.89817237 Ry estimated scf accuracy < 0.01036523 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 4.0 total cpu time spent up to now is 13576.4 secs total energy = -693.89576707 Ry Harris-Foulkes estimate = -693.89591596 Ry estimated scf accuracy < 0.00060968 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.43E-07, avg # of iterations = 2.0 total cpu time spent up to now is 13595.1 secs total energy = -693.89568508 Ry Harris-Foulkes estimate = -693.89580359 Ry estimated scf accuracy < 0.00027789 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 3.4 total cpu time spent up to now is 13621.0 secs total energy = -693.89575186 Ry Harris-Foulkes estimate = -693.89575415 Ry estimated scf accuracy < 0.00000791 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.44E-09, avg # of iterations = 4.0 total cpu time spent up to now is 13653.4 secs total energy = -693.89575353 Ry Harris-Foulkes estimate = -693.89575497 Ry estimated scf accuracy < 0.00000521 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.93E-09, avg # of iterations = 3.0 total cpu time spent up to now is 13674.1 secs total energy = -693.89575344 Ry Harris-Foulkes estimate = -693.89575387 Ry estimated scf accuracy < 0.00000105 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.92E-10, avg # of iterations = 4.0 total cpu time spent up to now is 13703.0 secs total energy = -693.89575370 Ry Harris-Foulkes estimate = -693.89575372 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.44E-11, avg # of iterations = 4.0 total cpu time spent up to now is 13733.9 secs total energy = -693.89575371 Ry Harris-Foulkes estimate = -693.89575372 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 10 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.81E-12, avg # of iterations = 4.1 Magnetic moment per site: atom: 1 charge: 8.5984 magn: 0.6250 constr: 0.0000 atom: 2 charge: 3.5093 magn: 0.0641 constr: 0.0000 atom: 3 charge: 3.5096 magn: 0.0641 constr: 0.0000 atom: 4 charge: 0.6352 magn: 0.0013 constr: 0.0000 atom: 5 charge: 0.3641 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6460 magn: 0.0017 constr: 0.0000 atom: 7 charge: 0.4289 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.3838 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4031 magn: 0.0004 constr: 0.0000 atom: 10 charge: 0.6229 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6432 magn: 0.0017 constr: 0.0000 atom: 12 charge: 0.3896 magn: -0.0001 constr: 0.0000 atom: 13 charge: 0.4257 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.3900 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6191 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.5093 magn: 0.0641 constr: 0.0000 atom: 17 charge: 3.5096 magn: 0.0641 constr: 0.0000 atom: 18 charge: 0.6352 magn: 0.0013 constr: 0.0000 atom: 19 charge: 0.3641 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6460 magn: 0.0017 constr: 0.0000 atom: 21 charge: 0.4289 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.3838 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4031 magn: 0.0004 constr: 0.0000 atom: 24 charge: 0.6229 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6432 magn: 0.0017 constr: 0.0000 atom: 26 charge: 0.3896 magn: -0.0001 constr: 0.0000 atom: 27 charge: 0.4257 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.3900 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6191 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5980 magn: 0.6249 constr: 0.0000 atom: 31 charge: 3.5087 magn: 0.0639 constr: 0.0000 atom: 32 charge: 3.5097 magn: 0.0643 constr: 0.0000 atom: 33 charge: 0.6340 magn: 0.0013 constr: 0.0000 atom: 34 charge: 0.3640 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6475 magn: 0.0017 constr: 0.0000 atom: 36 charge: 0.4293 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.3832 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4022 magn: 0.0004 constr: 0.0000 atom: 39 charge: 0.6215 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6424 magn: 0.0017 constr: 0.0000 atom: 41 charge: 0.3884 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4251 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.3884 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6200 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.5087 magn: 0.0639 constr: 0.0000 atom: 46 charge: 3.5097 magn: 0.0643 constr: 0.0000 atom: 47 charge: 0.6340 magn: 0.0013 constr: 0.0000 atom: 48 charge: 0.3640 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6475 magn: 0.0017 constr: 0.0000 atom: 50 charge: 0.4293 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.3832 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4022 magn: 0.0004 constr: 0.0000 atom: 53 charge: 0.6215 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6424 magn: 0.0017 constr: 0.0000 atom: 55 charge: 0.3884 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4251 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.3884 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6200 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 13761.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1568 0.3533 0.1474 ( 53262 PWs) bands (ev): -20.3309 -20.3279 -20.1806 -20.1774 -19.9417 -19.9392 -19.8571 -19.8542 -13.8829 -13.8640 -13.8055 -13.7786 -12.9020 -12.8517 -12.8334 -12.8111 -11.7434 -11.6654 -11.6418 -11.6385 -8.8988 -8.8279 -8.7426 -8.7295 -8.0422 -8.0078 -7.0401 -7.0027 -6.7128 -6.7020 -6.6743 -6.6675 -6.2077 -6.1813 -6.0905 -6.0667 -5.5845 -5.5244 -5.1657 -5.1332 -5.0921 -5.0382 -4.8064 -4.7444 -4.7129 -4.6386 -4.5102 -4.4876 -4.4436 -4.4141 -4.3046 -4.2735 -4.1913 -4.1262 -3.9309 -3.8498 -3.8156 -3.7735 -3.7573 -3.6179 -3.4910 -3.4587 -3.3681 -3.3385 -3.2622 -3.2418 -2.8975 -2.8846 -2.8510 -2.8440 -2.6993 -2.6732 -1.8148 -1.8114 -1.7347 -1.7296 -1.5978 -1.5916 -1.5527 -1.5425 -1.1820 -1.1660 -0.8635 -0.7658 -0.4204 -0.4158 0.0266 0.0331 0.4671 0.4728 k = 0.1657 0.3535-0.4274 ( 53271 PWs) bands (ev): -20.3306 -20.3282 -20.1806 -20.1773 -19.9416 -19.9393 -19.8571 -19.8543 -13.8850 -13.8622 -13.8017 -13.7822 -12.8826 -12.8697 -12.8387 -12.8083 -11.7202 -11.6779 -11.6550 -11.6354 -8.8752 -8.8307 -8.7620 -8.7328 -8.0304 -8.0171 -7.0406 -7.0036 -6.7101 -6.7057 -6.6734 -6.6671 -6.2064 -6.1761 -6.0909 -6.0747 -5.5885 -5.5175 -5.1517 -5.1370 -5.0763 -5.0695 -4.7904 -4.7656 -4.6741 -4.6317 -4.5253 -4.5155 -4.4430 -4.4145 -4.2952 -4.2372 -4.1950 -4.1738 -3.9314 -3.8789 -3.7999 -3.7852 -3.6836 -3.6549 -3.4943 -3.4482 -3.3656 -3.3453 -3.2530 -3.2514 -2.8939 -2.8813 -2.8546 -2.8519 -2.6915 -2.6741 -1.8150 -1.8130 -1.7342 -1.7308 -1.6024 -1.5917 -1.5515 -1.5414 -1.1767 -1.1727 -0.8424 -0.7833 -0.4205 -0.4124 0.0236 0.0333 0.4635 0.4747 k = 0.1612 0.3534-0.1400 ( 53240 PWs) bands (ev): -20.3308 -20.3280 -20.1806 -20.1773 -19.9415 -19.9393 -19.8571 -19.8542 -13.8909 -13.8371 -13.8314 -13.7717 -12.8965 -12.8490 -12.8342 -12.8196 -11.7232 -11.6736 -11.6530 -11.6387 -8.8756 -8.8313 -8.7514 -8.7425 -8.0472 -8.0003 -7.0583 -6.9841 -6.7137 -6.7003 -6.6775 -6.6651 -6.2007 -6.1809 -6.1018 -6.0644 -5.6135 -5.4755 -5.1953 -5.1696 -5.0679 -4.9861 -4.8372 -4.7682 -4.7094 -4.6054 -4.5132 -4.5089 -4.4230 -4.4208 -4.2912 -4.2626 -4.2107 -4.1353 -3.9319 -3.8734 -3.8093 -3.7765 -3.7243 -3.6229 -3.4870 -3.4668 -3.3630 -3.3420 -3.2628 -3.2406 -2.8967 -2.8845 -2.8525 -2.8480 -2.6938 -2.6755 -1.8157 -1.8107 -1.7359 -1.7283 -1.5947 -1.5921 -1.5538 -1.5440 -1.1815 -1.1690 -0.8326 -0.7933 -0.4197 -0.4171 0.0225 0.0386 0.4643 0.4737 k = 0.1569-1.0602 0.1477 ( 53194 PWs) bands (ev): -20.2843 -20.2814 -20.2145 -20.2118 -19.9022 -19.8997 -19.8875 -19.8852 -13.9147 -13.9137 -13.8038 -13.8025 -12.8979 -12.8972 -12.8386 -12.8376 -11.6715 -11.6696 -11.6371 -11.6353 -8.8157 -8.8145 -8.7260 -8.7243 -7.9495 -7.9492 -6.9714 -6.9700 -6.6984 -6.6968 -6.6264 -6.6257 -6.2481 -6.2468 -6.1294 -6.1284 -5.6931 -5.6916 -5.3037 -5.2998 -5.2194 -5.2190 -4.9961 -4.9954 -4.7098 -4.7081 -4.5558 -4.5547 -4.4919 -4.4916 -4.3450 -4.3436 -4.1445 -4.1430 -3.8786 -3.8777 -3.8600 -3.8589 -3.6999 -3.6990 -3.3423 -3.3407 -3.2969 -3.2957 -3.1171 -3.1158 -2.8306 -2.8291 -2.7273 -2.7268 -2.6184 -2.6173 -1.8621 -1.8610 -1.7163 -1.7145 -1.5794 -1.5776 -1.5061 -1.5050 -1.0995 -1.0975 -0.7627 -0.7624 -0.1496 -0.1479 0.0488 0.0513 0.4806 0.4831 k = 0.1659-1.0601-0.4271 ( 53170 PWs) bands (ev): -20.2843 -20.2814 -20.2145 -20.2118 -19.9022 -19.8996 -19.8875 -19.8852 -13.9148 -13.9138 -13.8037 -13.8023 -12.8962 -12.8955 -12.8404 -12.8393 -11.6697 -11.6678 -11.6389 -11.6369 -8.8140 -8.8129 -8.7276 -8.7258 -7.9513 -7.9510 -6.9662 -6.9648 -6.6988 -6.6972 -6.6259 -6.6253 -6.2392 -6.2380 -6.1434 -6.1425 -5.6856 -5.6839 -5.3088 -5.3048 -5.2417 -5.2413 -4.9879 -4.9872 -4.6983 -4.6959 -4.5671 -4.5651 -4.4735 -4.4727 -4.3042 -4.3020 -4.1940 -4.1922 -3.8863 -3.8861 -3.8609 -3.8603 -3.6861 -3.6853 -3.3420 -3.3400 -3.3056 -3.3045 -3.1157 -3.1135 -2.8316 -2.8302 -2.6993 -2.6977 -2.6424 -2.6403 -1.8630 -1.8619 -1.7163 -1.7145 -1.5798 -1.5780 -1.5048 -1.5037 -1.0991 -1.0972 -0.7637 -0.7633 -0.1477 -0.1459 0.0443 0.0468 0.4829 0.4854 k = 0.1614-1.0602-0.1397 ( 53228 PWs) bands (ev): -20.2843 -20.2814 -20.2145 -20.2118 -19.9022 -19.8996 -19.8875 -19.8852 -13.9146 -13.9137 -13.8039 -13.8026 -12.8967 -12.8960 -12.8399 -12.8388 -11.6703 -11.6683 -11.6383 -11.6364 -8.8151 -8.8140 -8.7267 -8.7249 -7.9496 -7.9493 -6.9705 -6.9691 -6.6985 -6.6969 -6.6263 -6.6256 -6.2413 -6.2399 -6.1384 -6.1373 -5.6989 -5.6973 -5.2939 -5.2901 -5.2176 -5.2172 -4.9963 -4.9956 -4.7238 -4.7220 -4.5500 -4.5480 -4.4893 -4.4884 -4.3154 -4.3136 -4.1865 -4.1848 -3.8701 -3.8689 -3.8503 -3.8495 -3.7053 -3.7041 -3.3316 -3.3299 -3.3124 -3.3115 -3.1167 -3.1154 -2.8306 -2.8291 -2.7064 -2.7056 -2.6364 -2.6350 -1.8608 -1.8597 -1.7163 -1.7144 -1.5804 -1.5785 -1.5060 -1.5049 -1.0993 -1.0973 -0.7625 -0.7622 -0.1517 -0.1499 0.0502 0.0528 0.4812 0.4836 k =-0.4794 0.3534 0.1323 ( 53219 PWs) bands (ev): -20.3306 -20.3281 -20.1806 -20.1774 -19.9416 -19.9393 -19.8571 -19.8542 -13.8847 -13.8616 -13.8022 -13.7827 -12.8893 -12.8745 -12.8301 -12.8039 -11.6998 -11.6782 -11.6643 -11.6490 -8.8908 -8.8339 -8.7436 -8.7271 -8.0302 -8.0167 -7.0416 -7.0048 -6.7087 -6.7062 -6.6749 -6.6687 -6.2013 -6.1712 -6.0926 -6.0841 -5.5873 -5.5139 -5.1678 -5.1340 -5.0854 -5.0405 -4.8176 -4.7851 -4.6830 -4.6415 -4.5038 -4.4829 -4.4282 -4.4188 -4.3035 -4.2657 -4.2163 -4.1393 -3.8812 -3.8585 -3.7996 -3.7889 -3.7109 -3.6806 -3.4904 -3.4578 -3.3691 -3.3497 -3.2509 -3.2451 -2.8942 -2.8898 -2.8505 -2.8475 -2.6876 -2.6682 -1.8142 -1.8118 -1.7345 -1.7311 -1.5947 -1.5924 -1.5489 -1.5463 -1.1769 -1.1720 -0.8500 -0.7914 -0.4229 -0.4141 0.0248 0.0350 0.4670 0.4777 k =-0.4704 0.3535-0.4426 ( 53244 PWs) bands (ev): -20.3306 -20.3281 -20.1807 -20.1773 -19.9419 -19.9391 -19.8571 -19.8542 -13.8936 -13.8349 -13.8272 -13.7754 -12.8955 -12.8650 -12.8451 -12.7914 -11.7162 -11.6933 -11.6443 -11.6379 -8.9194 -8.8137 -8.7311 -8.7296 -8.0367 -8.0099 -7.0617 -6.9881 -6.7094 -6.7051 -6.6777 -6.6660 -6.2162 -6.1560 -6.0959 -6.0798 -5.6154 -5.4600 -5.2101 -5.1583 -5.0456 -5.0390 -4.8239 -4.8068 -4.6745 -4.6040 -4.4937 -4.4909 -4.4393 -4.4359 -4.3096 -4.2494 -4.2465 -4.0990 -3.8805 -3.8584 -3.7977 -3.7957 -3.7352 -3.6666 -3.5016 -3.4411 -3.3782 -3.3462 -3.2487 -3.2466 -2.8888 -2.8857 -2.8541 -2.8508 -2.6968 -2.6589 -1.8158 -1.8118 -1.7359 -1.7300 -1.6006 -1.5959 -1.5459 -1.5417 -1.1772 -1.1688 -0.8810 -0.7632 -0.4237 -0.4102 0.0191 0.0383 0.4618 0.4829 k =-0.4793-1.0601 0.1325 ( 53184 PWs) bands (ev): -20.2843 -20.2814 -20.2145 -20.2118 -19.9022 -19.8996 -19.8875 -19.8852 -13.9161 -13.9151 -13.8024 -13.8010 -12.8899 -12.8892 -12.8470 -12.8459 -11.6595 -11.6578 -11.6486 -11.6469 -8.7965 -8.7954 -8.7462 -8.7444 -7.9525 -7.9522 -6.9662 -6.9648 -6.6964 -6.6948 -6.6261 -6.6254 -6.2503 -6.2489 -6.1268 -6.1259 -5.6905 -5.6889 -5.3101 -5.3068 -5.2105 -5.2094 -5.0226 -5.0217 -4.6621 -4.6600 -4.5905 -4.5884 -4.4930 -4.4923 -4.2987 -4.2966 -4.1972 -4.1954 -3.8887 -3.8884 -3.8604 -3.8594 -3.6912 -3.6898 -3.3216 -3.3199 -3.2881 -3.2870 -3.1316 -3.1307 -2.8309 -2.8294 -2.7087 -2.7073 -2.6446 -2.6423 -1.8605 -1.8594 -1.7156 -1.7137 -1.5813 -1.5795 -1.5068 -1.5057 -1.0988 -1.0969 -0.7552 -0.7548 -0.1488 -0.1470 0.0503 0.0529 0.4761 0.4786 k =-0.4703-1.0600-0.4423 ( 53192 PWs) bands (ev): -20.2843 -20.2814 -20.2145 -20.2118 -19.9022 -19.8996 -19.8875 -19.8852 -13.9163 -13.9154 -13.8021 -13.8007 -12.8908 -12.8903 -12.8459 -12.8450 -11.6610 -11.6600 -11.6464 -11.6455 -8.7956 -8.7945 -8.7468 -8.7450 -7.9544 -7.9540 -6.9614 -6.9599 -6.6967 -6.6951 -6.6257 -6.6251 -6.2544 -6.2533 -6.1229 -6.1224 -5.6927 -5.6908 -5.3047 -5.3015 -5.2395 -5.2391 -4.9902 -4.9893 -4.6882 -4.6858 -4.5793 -4.5769 -4.4797 -4.4794 -4.3306 -4.3290 -4.1546 -4.1529 -3.9183 -3.9181 -3.8584 -3.8566 -3.6810 -3.6802 -3.3348 -3.3335 -3.2760 -3.2746 -3.1262 -3.1251 -2.8316 -2.8302 -2.7269 -2.7259 -2.6285 -2.6267 -1.8618 -1.8608 -1.7163 -1.7144 -1.5837 -1.5819 -1.5033 -1.5022 -1.0993 -1.0974 -0.7549 -0.7545 -0.1491 -0.1474 0.0485 0.0511 0.4767 0.4792 k =-0.1568 0.3534-0.1476 ( 53262 PWs) bands (ev): -20.3309 -20.3279 -20.1806 -20.1774 -19.9417 -19.9392 -19.8571 -19.8542 -13.8830 -13.8639 -13.8054 -13.7787 -12.9020 -12.8521 -12.8330 -12.8111 -11.7434 -11.6652 -11.6423 -11.6382 -8.8985 -8.8284 -8.7438 -8.7282 -8.0423 -8.0077 -7.0400 -7.0028 -6.7127 -6.7022 -6.6739 -6.6678 -6.2084 -6.1806 -6.0904 -6.0668 -5.5840 -5.5249 -5.1662 -5.1312 -5.0933 -5.0382 -4.8070 -4.7440 -4.7131 -4.6381 -4.5112 -4.4861 -4.4434 -4.4149 -4.3052 -4.2718 -4.1928 -4.1256 -3.9308 -3.8495 -3.8157 -3.7739 -3.7569 -3.6185 -3.4912 -3.4583 -3.3690 -3.3380 -3.2621 -3.2417 -2.8971 -2.8843 -2.8528 -2.8430 -2.6997 -2.6726 -1.8154 -1.8108 -1.7343 -1.7299 -1.5963 -1.5935 -1.5520 -1.5429 -1.1822 -1.1659 -0.8635 -0.7658 -0.4203 -0.4160 0.0259 0.0338 0.4644 0.4755 k =-0.1658 0.3533 0.4273 ( 53271 PWs) bands (ev): -20.3306 -20.3282 -20.1806 -20.1774 -19.9416 -19.9393 -19.8571 -19.8543 -13.8852 -13.8618 -13.8019 -13.7821 -12.8824 -12.8700 -12.8388 -12.8081 -11.7203 -11.6774 -11.6556 -11.6353 -8.8748 -8.8308 -8.7638 -8.7314 -8.0305 -8.0170 -7.0403 -7.0039 -6.7089 -6.7071 -6.6731 -6.6672 -6.2069 -6.1757 -6.0900 -6.0755 -5.5890 -5.5170 -5.1511 -5.1373 -5.0761 -5.0696 -4.7910 -4.7653 -4.6730 -4.6329 -4.5265 -4.5151 -4.4414 -4.4156 -4.2948 -4.2359 -4.1967 -4.1735 -3.9315 -3.8783 -3.8015 -3.7836 -3.6829 -3.6559 -3.4952 -3.4473 -3.3665 -3.3447 -3.2545 -3.2498 -2.8926 -2.8825 -2.8542 -2.8526 -2.6923 -2.6731 -1.8161 -1.8120 -1.7343 -1.7307 -1.6006 -1.5940 -1.5498 -1.5425 -1.1776 -1.1717 -0.8424 -0.7833 -0.4198 -0.4131 0.0228 0.0340 0.4619 0.4763 k =-0.1613 0.3534 0.1399 ( 53240 PWs) bands (ev): -20.3308 -20.3279 -20.1806 -20.1773 -19.9415 -19.9393 -19.8571 -19.8542 -13.8910 -13.8370 -13.8313 -13.7718 -12.8965 -12.8492 -12.8341 -12.8194 -11.7232 -11.6740 -11.6522 -11.6392 -8.8749 -8.8324 -8.7517 -8.7418 -8.0471 -8.0003 -7.0582 -6.9843 -6.7134 -6.7007 -6.6774 -6.6650 -6.2011 -6.1806 -6.1016 -6.0645 -5.6135 -5.4755 -5.1956 -5.1688 -5.0677 -4.9868 -4.8376 -4.7677 -4.7093 -4.6052 -4.5132 -4.5109 -4.4224 -4.4196 -4.2908 -4.2629 -4.2115 -4.1348 -3.9320 -3.8727 -3.8100 -3.7754 -3.7257 -3.6225 -3.4881 -3.4659 -3.3645 -3.3407 -3.2619 -3.2411 -2.8963 -2.8842 -2.8545 -2.8468 -2.6946 -2.6744 -1.8162 -1.8102 -1.7358 -1.7284 -1.5945 -1.5924 -1.5536 -1.5442 -1.1819 -1.1686 -0.8325 -0.7934 -0.4206 -0.4163 0.0227 0.0384 0.4632 0.4749 k = 0.4793 0.3534-0.1324 ( 53219 PWs) bands (ev): -20.3306 -20.3281 -20.1806 -20.1774 -19.9416 -19.9393 -19.8571 -19.8542 -13.8849 -13.8614 -13.8025 -13.7825 -12.8892 -12.8747 -12.8300 -12.8040 -11.6997 -11.6784 -11.6640 -11.6491 -8.8906 -8.8343 -8.7420 -8.7284 -8.0302 -8.0167 -7.0417 -7.0046 -6.7089 -6.7060 -6.6746 -6.6690 -6.2015 -6.1710 -6.0927 -6.0840 -5.5878 -5.5135 -5.1665 -5.1365 -5.0844 -5.0404 -4.8189 -4.7839 -4.6827 -4.6422 -4.5046 -4.4806 -4.4295 -4.4182 -4.3041 -4.2656 -4.2163 -4.1392 -3.8813 -3.8582 -3.7981 -3.7903 -3.7113 -3.6806 -3.4899 -3.4585 -3.3680 -3.3506 -3.2494 -3.2467 -2.8950 -2.8886 -2.8523 -2.8461 -2.6875 -2.6684 -1.8147 -1.8113 -1.7345 -1.7311 -1.5953 -1.5917 -1.5492 -1.5460 -1.1764 -1.1725 -0.8500 -0.7914 -0.4219 -0.4150 0.0238 0.0360 0.4663 0.4784 ------ SPIN DOWN ---------- k = 0.1568 0.3533 0.1474 ( 53262 PWs) bands (ev): -20.2161 -20.2132 -20.0674 -20.0643 -19.8220 -19.8195 -19.7316 -19.7289 -13.8539 -13.8353 -13.7771 -13.7501 -12.8711 -12.8218 -12.8000 -12.7789 -11.7277 -11.6493 -11.6256 -11.6220 -8.8773 -8.8042 -8.7070 -8.6937 -7.9332 -7.8977 -6.9642 -6.9253 -6.5970 -6.5885 -6.2978 -6.2830 -6.1641 -6.1361 -6.0531 -6.0318 -5.5682 -5.5079 -5.1464 -5.1150 -5.0801 -5.0189 -4.7889 -4.7251 -4.6643 -4.6051 -4.4218 -4.4022 -4.3905 -4.3619 -4.2776 -4.2539 -4.1722 -4.1105 -3.7889 -3.7689 -3.7277 -3.7232 -3.6918 -3.5799 -3.4294 -3.3870 -3.3302 -3.2991 -3.1386 -3.1049 -2.8465 -2.8273 -2.5829 -2.5762 -1.4377 -1.4278 -1.3755 -1.3684 -1.3527 -1.3411 -1.2867 -1.2831 -1.0980 -1.0937 -0.8837 -0.8750 -0.6522 -0.5589 -0.3052 -0.3006 0.1431 0.1493 2.1202 2.1231 k = 0.1657 0.3535-0.4274 ( 53271 PWs) bands (ev): -20.2159 -20.2135 -20.0674 -20.0642 -19.8219 -19.8196 -19.7316 -19.7289 -13.8562 -13.8333 -13.7732 -13.7538 -12.8529 -12.8374 -12.8067 -12.7760 -11.7043 -11.6616 -11.6390 -11.6192 -8.8547 -8.8092 -8.7240 -8.6961 -7.9212 -7.9073 -6.9648 -6.9261 -6.5951 -6.5913 -6.2941 -6.2848 -6.1599 -6.1323 -6.0547 -6.0404 -5.5723 -5.5006 -5.1381 -5.1171 -5.0581 -5.0537 -4.7682 -4.7514 -4.6334 -4.5982 -4.4377 -4.4298 -4.3797 -4.3534 -4.2757 -4.2203 -4.1820 -4.1597 -3.7918 -3.7508 -3.7407 -3.7225 -3.6459 -3.6044 -3.4377 -3.3942 -3.3207 -3.2957 -3.1269 -3.1178 -2.8410 -2.8304 -2.5808 -2.5788 -1.4351 -1.4297 -1.3734 -1.3721 -1.3501 -1.3453 -1.2884 -1.2831 -1.0979 -1.0926 -0.8817 -0.8787 -0.6326 -0.5753 -0.3061 -0.2986 0.1406 0.1499 2.1159 2.1265 k = 0.1612 0.3534-0.1400 ( 53240 PWs) bands (ev): -20.2161 -20.2132 -20.0675 -20.0642 -19.8218 -19.8197 -19.7317 -19.7289 -13.8620 -13.8080 -13.8032 -13.7433 -12.8657 -12.8174 -12.8042 -12.7857 -11.7073 -11.6574 -11.6370 -11.6224 -8.8540 -8.8107 -8.7141 -8.7053 -7.9386 -7.8897 -6.9834 -6.9058 -6.5983 -6.5868 -6.3040 -6.2797 -6.1519 -6.1336 -6.0673 -6.0316 -5.5976 -5.4588 -5.1800 -5.1454 -5.0557 -4.9685 -4.8214 -4.7476 -4.6622 -4.5748 -4.4354 -4.4106 -4.3717 -4.3575 -4.2731 -4.2415 -4.1931 -4.1239 -3.7823 -3.7688 -3.7435 -3.7197 -3.6597 -3.5940 -3.4236 -3.4032 -3.3234 -3.2993 -3.1340 -3.1094 -2.8435 -2.8290 -2.5830 -2.5771 -1.4370 -1.4265 -1.3755 -1.3695 -1.3527 -1.3398 -1.2880 -1.2835 -1.0970 -1.0950 -0.8839 -0.8768 -0.6223 -0.5862 -0.3043 -0.3019 0.1385 0.1542 2.1171 2.1254 k = 0.1569-1.0602 0.1477 ( 53194 PWs) bands (ev): -20.1683 -20.1654 -20.1021 -20.0994 -19.7819 -19.7793 -19.7624 -19.7601 -13.8865 -13.8856 -13.7758 -13.7745 -12.8696 -12.8688 -12.8044 -12.8034 -11.6556 -11.6538 -11.6207 -11.6189 -8.7956 -8.7944 -8.6889 -8.6871 -7.8372 -7.8369 -6.8925 -6.8912 -6.5434 -6.5428 -6.2788 -6.2772 -6.2051 -6.2039 -6.0949 -6.0940 -5.6790 -5.6774 -5.2869 -5.2830 -5.1972 -5.1966 -4.9724 -4.9717 -4.6699 -4.6679 -4.4555 -4.4543 -4.4429 -4.4421 -4.3320 -4.3306 -4.1324 -4.1310 -3.8226 -3.8209 -3.7454 -3.7445 -3.6397 -3.6387 -3.3049 -3.3041 -3.2370 -3.2351 -3.0040 -3.0026 -2.6068 -2.6041 -2.5510 -2.5494 -1.4281 -1.4272 -1.4087 -1.4079 -1.3210 -1.3198 -1.2749 -1.2742 -1.0765 -1.0742 -0.7144 -0.7120 -0.5557 -0.5554 -0.1184 -0.1167 0.2001 0.2028 2.1238 2.1275 k = 0.1659-1.0601-0.4271 ( 53170 PWs) bands (ev): -20.1683 -20.1654 -20.1021 -20.0994 -19.7819 -19.7793 -19.7624 -19.7601 -13.8866 -13.8857 -13.7757 -13.7744 -12.8679 -12.8672 -12.8061 -12.8051 -11.6538 -11.6519 -11.6226 -11.6206 -8.7940 -8.7929 -8.6903 -8.6886 -7.8392 -7.8388 -6.8870 -6.8856 -6.5429 -6.5423 -6.2792 -6.2775 -6.1948 -6.1935 -6.1109 -6.1101 -5.6731 -5.6714 -5.2923 -5.2884 -5.2141 -5.2141 -4.9645 -4.9639 -4.6670 -4.6646 -4.4657 -4.4636 -4.4190 -4.4178 -4.2908 -4.2888 -4.1836 -4.1819 -3.8269 -3.8251 -3.7270 -3.7255 -3.6511 -3.6501 -3.2975 -3.2965 -3.2519 -3.2499 -2.9968 -2.9948 -2.6069 -2.6042 -2.5510 -2.5494 -1.4442 -1.4437 -1.3920 -1.3914 -1.3219 -1.3207 -1.2747 -1.2739 -1.0762 -1.0739 -0.7139 -0.7115 -0.5567 -0.5563 -0.1169 -0.1152 0.1978 0.2005 2.1245 2.1282 k = 0.1614-1.0602-0.1397 ( 53228 PWs) bands (ev): -20.1683 -20.1654 -20.1021 -20.0994 -19.7819 -19.7793 -19.7624 -19.7602 -13.8864 -13.8855 -13.7759 -13.7746 -12.8684 -12.8677 -12.8056 -12.8045 -11.6544 -11.6525 -11.6220 -11.6201 -8.7951 -8.7940 -8.6894 -8.6877 -7.8373 -7.8370 -6.8914 -6.8901 -6.5433 -6.5427 -6.2787 -6.2770 -6.1968 -6.1953 -6.1057 -6.1046 -5.6851 -5.6835 -5.2768 -5.2730 -5.1972 -5.1967 -4.9708 -4.9702 -4.6789 -4.6769 -4.4689 -4.4671 -4.4248 -4.4235 -4.3024 -4.3008 -4.1749 -4.1734 -3.8210 -3.8192 -3.7109 -3.7104 -3.6634 -3.6628 -3.2999 -3.2992 -3.2447 -3.2427 -3.0015 -3.0002 -2.6065 -2.6039 -2.5507 -2.5491 -1.4363 -1.4357 -1.3983 -1.3978 -1.3234 -1.3223 -1.2748 -1.2740 -1.0764 -1.0742 -0.7144 -0.7120 -0.5549 -0.5547 -0.1195 -0.1178 0.2006 0.2033 2.1244 2.1281 k =-0.4794 0.3534 0.1323 ( 53219 PWs) bands (ev): -20.2159 -20.2134 -20.0675 -20.0642 -19.8219 -19.8196 -19.7316 -19.7289 -13.8560 -13.8328 -13.7737 -13.7543 -12.8594 -12.8429 -12.7978 -12.7714 -11.6836 -11.6624 -11.6480 -11.6330 -8.8690 -8.8130 -8.7056 -8.6908 -7.9212 -7.9069 -6.9658 -6.9272 -6.5948 -6.5911 -6.2960 -6.2879 -6.1559 -6.1263 -6.0571 -6.0497 -5.5708 -5.4965 -5.1537 -5.1160 -5.0637 -5.0226 -4.7888 -4.7693 -4.6428 -4.6034 -4.4202 -4.3972 -4.3715 -4.3609 -4.2832 -4.2458 -4.2011 -4.1257 -3.7626 -3.7426 -3.7175 -3.7015 -3.6643 -3.6460 -3.4319 -3.4008 -3.3295 -3.3103 -3.1228 -3.1152 -2.8390 -2.8337 -2.5789 -2.5773 -1.4287 -1.4277 -1.3760 -1.3735 -1.3450 -1.3423 -1.2886 -1.2830 -1.0974 -1.0923 -0.8819 -0.8776 -0.6395 -0.5836 -0.3069 -0.2992 0.1423 0.1515 2.1160 2.1271 k =-0.4704 0.3535-0.4426 ( 53244 PWs) bands (ev): -20.2159 -20.2134 -20.0676 -20.0641 -19.8222 -19.8194 -19.7316 -19.7289 -13.8649 -13.8057 -13.7989 -13.7471 -12.8663 -12.8315 -12.8138 -12.7588 -11.7001 -11.6778 -11.6278 -11.6217 -8.8976 -8.7922 -8.6944 -8.6929 -7.9279 -7.8997 -6.9868 -6.9097 -6.5966 -6.5900 -6.2987 -6.2843 -6.1687 -6.1105 -6.0608 -6.0470 -5.5995 -5.4424 -5.1955 -5.1370 -5.0315 -5.0179 -4.7982 -4.7831 -4.6378 -4.5749 -4.4068 -4.3893 -4.3872 -4.3841 -4.2854 -4.2347 -4.2315 -4.0832 -3.7589 -3.7570 -3.7241 -3.7224 -3.6573 -3.6312 -3.4431 -3.3852 -3.3358 -3.3048 -3.1268 -3.1116 -2.8412 -2.8310 -2.5790 -2.5767 -1.4305 -1.4294 -1.3749 -1.3724 -1.3482 -1.3439 -1.2901 -1.2794 -1.0994 -1.0891 -0.8822 -0.8767 -0.6676 -0.5558 -0.3084 -0.2967 0.1369 0.1554 2.1108 2.1329 k =-0.4793-1.0601 0.1325 ( 53184 PWs) bands (ev): -20.1683 -20.1654 -20.1021 -20.0994 -19.7818 -19.7793 -19.7625 -19.7602 -13.8879 -13.8869 -13.7744 -13.7731 -12.8616 -12.8609 -12.8128 -12.8118 -11.6435 -11.6419 -11.6323 -11.6307 -8.7766 -8.7755 -8.7089 -8.7071 -7.8402 -7.8398 -6.8875 -6.8862 -6.5431 -6.5425 -6.2739 -6.2722 -6.2057 -6.2043 -6.0942 -6.0933 -5.6777 -5.6760 -5.2942 -5.2909 -5.1906 -5.1894 -4.9988 -4.9980 -4.6303 -4.6283 -4.4951 -4.4929 -4.4299 -4.4290 -4.2817 -4.2799 -4.1854 -4.1836 -3.8270 -3.8251 -3.7401 -3.7393 -3.6558 -3.6544 -3.2792 -3.2785 -3.2239 -3.2220 -3.0180 -3.0168 -2.6070 -2.6042 -2.5501 -2.5486 -1.4312 -1.4307 -1.4100 -1.4095 -1.3240 -1.3228 -1.2747 -1.2739 -1.0771 -1.0748 -0.7138 -0.7114 -0.5491 -0.5488 -0.1175 -0.1159 0.2006 0.2033 2.1235 2.1272 k =-0.4703-1.0600-0.4423 ( 53192 PWs) bands (ev): -20.1683 -20.1655 -20.1021 -20.0994 -19.7819 -19.7793 -19.7625 -19.7602 -13.8882 -13.8872 -13.7741 -13.7728 -12.8623 -12.8618 -12.8119 -12.8110 -11.6451 -11.6441 -11.6302 -11.6292 -8.7756 -8.7745 -8.7096 -8.7078 -7.8422 -7.8418 -6.8823 -6.8809 -6.5429 -6.5423 -6.2748 -6.2730 -6.2111 -6.2099 -6.0890 -6.0885 -5.6798 -5.6779 -5.2895 -5.2863 -5.2195 -5.2192 -4.9636 -4.9629 -4.6545 -4.6522 -4.4801 -4.4773 -4.4246 -4.4242 -4.3164 -4.3150 -4.1428 -4.1411 -3.8262 -3.8247 -3.7722 -3.7719 -3.6372 -3.6365 -3.2887 -3.2880 -3.2169 -3.2151 -3.0155 -3.0144 -2.6100 -2.6074 -2.5479 -2.5465 -1.4230 -1.4218 -1.4206 -1.4199 -1.3210 -1.3198 -1.2760 -1.2753 -1.0772 -1.0749 -0.7141 -0.7116 -0.5482 -0.5479 -0.1173 -0.1156 0.1988 0.2016 2.1231 2.1268 k =-0.1568 0.3534-0.1476 ( 53262 PWs) bands (ev): -20.2161 -20.2132 -20.0674 -20.0643 -19.8220 -19.8195 -19.7317 -19.7288 -13.8540 -13.8353 -13.7770 -13.7502 -12.8710 -12.8223 -12.7996 -12.7790 -11.7278 -11.6492 -11.6261 -11.6218 -8.8769 -8.8047 -8.7084 -8.6923 -7.9333 -7.8976 -6.9642 -6.9254 -6.5968 -6.5886 -6.2979 -6.2829 -6.1649 -6.1354 -6.0531 -6.0318 -5.5677 -5.5084 -5.1470 -5.1129 -5.0815 -5.0189 -4.7894 -4.7249 -4.6645 -4.6046 -4.4229 -4.4019 -4.3891 -4.3625 -4.2781 -4.2525 -4.1737 -4.1101 -3.7894 -3.7688 -3.7282 -3.7226 -3.6913 -3.5800 -3.4298 -3.3866 -3.3314 -3.2984 -3.1388 -3.1047 -2.8461 -2.8277 -2.5833 -2.5758 -1.4382 -1.4274 -1.3757 -1.3683 -1.3519 -1.3415 -1.2860 -1.2838 -1.0987 -1.0931 -0.8837 -0.8750 -0.6522 -0.5588 -0.3049 -0.3010 0.1427 0.1498 2.1172 2.1262 k =-0.1658 0.3533 0.4273 ( 53271 PWs) bands (ev): -20.2159 -20.2135 -20.0674 -20.0642 -19.8219 -19.8196 -19.7316 -19.7289 -13.8565 -13.8330 -13.7734 -13.7537 -12.8526 -12.8377 -12.8068 -12.7758 -11.7044 -11.6612 -11.6395 -11.6190 -8.8542 -8.8095 -8.7257 -8.6946 -7.9213 -7.9071 -6.9646 -6.9264 -6.5948 -6.5915 -6.2930 -6.2859 -6.1603 -6.1319 -6.0537 -6.0413 -5.5728 -5.5002 -5.1375 -5.1175 -5.0578 -5.0538 -4.7688 -4.7510 -4.6324 -4.5993 -4.4402 -4.4285 -4.3773 -4.3549 -4.2751 -4.2191 -4.1838 -4.1594 -3.7924 -3.7522 -3.7394 -3.7220 -3.6452 -3.6049 -3.4384 -3.3935 -3.3224 -3.2943 -3.1271 -3.1174 -2.8401 -2.8313 -2.5812 -2.5785 -1.4357 -1.4291 -1.3746 -1.3708 -1.3484 -1.3468 -1.2886 -1.2829 -1.0983 -1.0923 -0.8831 -0.8773 -0.6326 -0.5753 -0.3053 -0.2995 0.1403 0.1502 2.1150 2.1275 k =-0.1613 0.3534 0.1399 ( 53240 PWs) bands (ev): -20.2161 -20.2132 -20.0675 -20.0642 -19.8218 -19.8197 -19.7317 -19.7288 -13.8621 -13.8080 -13.8032 -13.7434 -12.8656 -12.8177 -12.8041 -12.7856 -11.7073 -11.6577 -11.6362 -11.6229 -8.8532 -8.8117 -8.7148 -8.7043 -7.9385 -7.8897 -6.9833 -6.9060 -6.5982 -6.5867 -6.3034 -6.2806 -6.1519 -6.1335 -6.0670 -6.0318 -5.5976 -5.4589 -5.1802 -5.1445 -5.0556 -4.9692 -4.8219 -4.7472 -4.6619 -4.5746 -4.4376 -4.4107 -4.3717 -4.3553 -4.2720 -4.2426 -4.1938 -4.1235 -3.7825 -3.7694 -3.7432 -3.7195 -3.6598 -3.5936 -3.4243 -3.4028 -3.3250 -3.2978 -3.1340 -3.1093 -2.8426 -2.8300 -2.5833 -2.5767 -1.4375 -1.4261 -1.3751 -1.3701 -1.3519 -1.3404 -1.2873 -1.2842 -1.0976 -1.0943 -0.8847 -0.8760 -0.6223 -0.5862 -0.3047 -0.3015 0.1386 0.1540 2.1165 2.1260 k = 0.4793 0.3534-0.1324 ( 53219 PWs) bands (ev): -20.2159 -20.2134 -20.0675 -20.0642 -19.8219 -19.8196 -19.7316 -19.7289 -13.8561 -13.8326 -13.7740 -13.7541 -12.8593 -12.8431 -12.7976 -12.7715 -11.6835 -11.6626 -11.6477 -11.6331 -8.8689 -8.8134 -8.7040 -8.6922 -7.9211 -7.9069 -6.9659 -6.9270 -6.5946 -6.5912 -6.2968 -6.2869 -6.1563 -6.1260 -6.0575 -6.0494 -5.5713 -5.4961 -5.1523 -5.1184 -5.0629 -5.0222 -4.7899 -4.7682 -4.6426 -4.6040 -4.4202 -4.3957 -4.3734 -4.3594 -4.2839 -4.2455 -4.2014 -4.1257 -3.7607 -3.7441 -3.7177 -3.7019 -3.6639 -3.6461 -3.4317 -3.4011 -3.3284 -3.3113 -3.1232 -3.1149 -2.8389 -2.8338 -2.5795 -2.5767 -1.4293 -1.4271 -1.3753 -1.3744 -1.3454 -1.3419 -1.2883 -1.2834 -1.0980 -1.0918 -0.8808 -0.8787 -0.6396 -0.5835 -0.3058 -0.3002 0.1417 0.1520 2.1153 2.1279 highest occupied, lowest unoccupied level (ev): 0.4854 2.1108 ! total energy = -693.89575371 Ry Harris-Foulkes estimate = -693.89575372 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -788.30354810 Ry hartree contribution = 464.18661743 Ry xc contribution = -174.37910908 Ry ewald contribution = -195.39971397 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 10 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00038548 0.00001154 0.00045339 atom 3 type 3 force = 0.00040625 0.00031907 -0.00001492 atom 4 type 2 force = -0.00004438 -0.00105879 0.00030210 atom 5 type 4 force = 0.00031436 0.00042555 0.00075035 atom 6 type 2 force = -0.00015725 -0.00044889 -0.00026944 atom 7 type 4 force = 0.00008598 0.00000591 -0.00017980 atom 8 type 4 force = -0.00046535 -0.00015995 0.00003999 atom 9 type 4 force = 0.00020783 0.00036632 -0.00022693 atom 10 type 2 force = -0.00001009 -0.00040325 0.00013232 atom 11 type 2 force = -0.00009196 -0.00019056 -0.00013140 atom 12 type 4 force = -0.00003940 -0.00009331 -0.00031248 atom 13 type 4 force = -0.00020093 -0.00007199 0.00001880 atom 14 type 4 force = -0.00014041 0.00023186 0.00007091 atom 15 type 2 force = -0.00035710 -0.00039626 -0.00032247 atom 16 type 3 force = 0.00038548 -0.00001154 -0.00045339 atom 17 type 3 force = -0.00040625 -0.00031907 0.00001492 atom 18 type 2 force = 0.00004438 0.00105879 -0.00030210 atom 19 type 4 force = -0.00031436 -0.00042555 -0.00075035 atom 20 type 2 force = 0.00015725 0.00044889 0.00026944 atom 21 type 4 force = -0.00008598 -0.00000591 0.00017980 atom 22 type 4 force = 0.00046535 0.00015995 -0.00003999 atom 23 type 4 force = -0.00020783 -0.00036632 0.00022693 atom 24 type 2 force = 0.00001009 0.00040325 -0.00013232 atom 25 type 2 force = 0.00009196 0.00019056 0.00013140 atom 26 type 4 force = 0.00003940 0.00009331 0.00031248 atom 27 type 4 force = 0.00020093 0.00007199 -0.00001880 atom 28 type 4 force = 0.00014041 -0.00023186 -0.00007091 atom 29 type 2 force = 0.00035710 0.00039626 0.00032247 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = 0.00028418 -0.00028449 -0.00068647 atom 32 type 3 force = -0.00049362 0.00029756 -0.00025396 atom 33 type 2 force = 0.00018661 -0.00048069 0.00007181 atom 34 type 4 force = -0.00048352 -0.00008474 -0.00093113 atom 35 type 2 force = 0.00028588 -0.00042255 0.00031964 atom 36 type 4 force = -0.00002001 0.00001166 0.00022304 atom 37 type 4 force = 0.00046911 -0.00010488 -0.00004981 atom 38 type 4 force = -0.00020412 0.00036112 0.00027310 atom 39 type 2 force = 0.00022432 -0.00015824 -0.00016154 atom 40 type 2 force = -0.00003518 -0.00007804 0.00010938 atom 41 type 4 force = 0.00010575 0.00004568 0.00026252 atom 42 type 4 force = 0.00011049 -0.00017055 0.00002487 atom 43 type 4 force = 0.00016143 0.00025105 -0.00008592 atom 44 type 2 force = 0.00014017 -0.00050557 0.00029007 atom 45 type 3 force = -0.00028418 0.00028449 0.00068647 atom 46 type 3 force = 0.00049362 -0.00029756 0.00025396 atom 47 type 2 force = -0.00018661 0.00048069 -0.00007181 atom 48 type 4 force = 0.00048352 0.00008474 0.00093113 atom 49 type 2 force = -0.00028588 0.00042255 -0.00031964 atom 50 type 4 force = 0.00002001 -0.00001166 -0.00022304 atom 51 type 4 force = -0.00046911 0.00010488 0.00004981 atom 52 type 4 force = 0.00020412 -0.00036112 -0.00027310 atom 53 type 2 force = -0.00022432 0.00015824 0.00016154 atom 54 type 2 force = 0.00003518 0.00007804 -0.00010938 atom 55 type 4 force = -0.00010575 -0.00004568 -0.00026252 atom 56 type 4 force = -0.00011049 0.00017055 -0.00002487 atom 57 type 4 force = -0.00016143 -0.00025105 0.00008592 atom 58 type 2 force = -0.00014017 0.00050557 -0.00029007 Total force = 0.004088 Total SCF correction = 0.000073 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.01 0.00000105 0.00000009 -0.00000275 0.15 0.01 -0.41 0.00000009 0.00000046 -0.00000019 0.01 0.07 -0.03 -0.00000275 -0.00000019 -0.00000132 -0.41 -0.03 -0.19 number of scf cycles = 39 number of bfgs steps = 38 enthalpy old = -693.8957105190 Ry enthalpy new = -693.8957537147 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0142344769 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 4243.33686 a.u.^3 ( 628.79764 Ang^3 ) density = 1.38253 g/cm^3 CELL_PARAMETERS (angstrom) 10.801835810 0.001606254 0.160837054 0.000766809 4.869654671 0.000853412 -0.293662580 0.001899701 11.949680773 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.789104934 0.982446008 12.041163997 O 0.448523962 0.951700371 10.381804505 C 9.363281814 2.398828222 10.183895909 H 8.986122324 3.201498756 9.552099989 C 0.667876037 2.568635378 8.658719957 H 1.358465858 1.851769006 8.201292260 H 1.267332350 3.376585347 9.105807429 H 0.024278134 3.015808603 7.892766154 C 8.520065764 1.941015934 11.213942645 C 7.194495467 2.629846114 11.437155477 H 7.630504848 3.404959296 0.254218032 H 6.455717616 1.912425089 11.813143483 H 6.827340225 3.114433749 10.525197870 C -0.143708176 1.912485141 9.749072312 O 1.719835106 3.890714618 0.070207242 O 10.060416077 3.921460255 1.729566744 C 1.145658225 2.474332404 1.927475341 H 1.522817715 1.671661870 2.559271250 C 9.841064002 2.304525248 3.452651282 H 9.150474182 3.021391620 3.910078989 H 9.241607689 1.496575279 3.005563810 H 10.484661916 1.857352023 4.218605096 C 1.988874276 2.932144692 0.897428594 C 3.314444573 2.243314512 0.674215762 H 2.878435191 1.468201330 11.857153217 H 4.053222423 2.960735537 0.298227766 H 3.681599814 1.758726877 1.586173369 C 10.652648215 2.960675485 2.362298938 Cu 5.254470025 2.436580313 6.055685620 O 6.971665907 3.416973201 6.123533464 O 4.516324881 3.380421430 7.630452236 C 6.399797892 -0.038349765 7.983108810 H 6.776204974 0.766334663 8.612133539 C 4.291702958 0.134221560 9.345482038 H 3.600273969 4.288408063 9.803651459 H 3.693858111 0.941191678 8.894337456 H 4.933171332 0.583616483 10.111845202 C 7.242607926 4.373611153 6.952857581 C 8.567645116 0.191963014 6.728266683 H 8.425082133 0.968738066 5.961422010 H 9.307200153 4.344306917 6.352746056 H 8.935259347 0.676372492 7.640128900 C 5.106231219 4.344993038 8.259566514 O 3.537274143 1.456187425 5.987837775 O 5.992615158 1.492739196 4.480919013 C 4.109142148 4.911510391 4.128262429 H 3.732735065 4.106825963 3.499237700 C 6.217237092 4.738939066 2.765889212 H 6.908666070 0.584752563 2.307719780 H 6.815081929 3.931968948 3.217033783 H 5.575768708 4.289544143 1.999526047 C 3.266332114 0.499549473 5.158513668 C 1.941294923 4.681197612 5.383104556 H 2.083857906 3.904422560 6.149949229 H 1.201739886 0.528853709 5.758625193 H 1.573680693 4.196788134 4.471242350 C 5.402708831 0.528167588 3.851804735 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.03661, renormalised to 178.00000 total cpu time spent up to now is 13781.6 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.34E-08, avg # of iterations = 1.6 total cpu time spent up to now is 13835.5 secs total energy = -693.89565973 Ry Harris-Foulkes estimate = -693.75146521 Ry estimated scf accuracy < 0.00017139 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.63E-08, avg # of iterations = 4.0 total cpu time spent up to now is 13873.7 secs total energy = -693.89570888 Ry Harris-Foulkes estimate = -693.89592502 Ry estimated scf accuracy < 0.00061681 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.63E-08, avg # of iterations = 4.0 total cpu time spent up to now is 13902.2 secs total energy = -693.89577702 Ry Harris-Foulkes estimate = -693.89578704 Ry estimated scf accuracy < 0.00002291 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 3.0 total cpu time spent up to now is 13929.3 secs total energy = -693.89577989 Ry Harris-Foulkes estimate = -693.89578306 Ry estimated scf accuracy < 0.00000835 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.69E-09, avg # of iterations = 4.0 total cpu time spent up to now is 13952.6 secs total energy = -693.89578138 Ry Harris-Foulkes estimate = -693.89578180 Ry estimated scf accuracy < 0.00000100 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.60E-10, avg # of iterations = 3.8 total cpu time spent up to now is 13982.3 secs total energy = -693.89578162 Ry Harris-Foulkes estimate = -693.89578172 Ry estimated scf accuracy < 0.00000029 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.61E-10, avg # of iterations = 3.2 total cpu time spent up to now is 14006.1 secs total energy = -693.89578166 Ry Harris-Foulkes estimate = -693.89578166 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.13E-12, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 8.5987 magn: 0.6249 constr: 0.0000 atom: 2 charge: 3.5100 magn: 0.0641 constr: 0.0000 atom: 3 charge: 3.5103 magn: 0.0642 constr: 0.0000 atom: 4 charge: 0.6352 magn: 0.0013 constr: 0.0000 atom: 5 charge: 0.3639 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6459 magn: 0.0017 constr: 0.0000 atom: 7 charge: 0.4288 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.3831 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4031 magn: 0.0004 constr: 0.0000 atom: 10 charge: 0.6230 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6431 magn: 0.0017 constr: 0.0000 atom: 12 charge: 0.3890 magn: -0.0001 constr: 0.0000 atom: 13 charge: 0.4258 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.3900 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6192 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.5100 magn: 0.0641 constr: 0.0000 atom: 17 charge: 3.5103 magn: 0.0642 constr: 0.0000 atom: 18 charge: 0.6352 magn: 0.0013 constr: 0.0000 atom: 19 charge: 0.3639 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6459 magn: 0.0017 constr: 0.0000 atom: 21 charge: 0.4288 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.3831 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4031 magn: 0.0004 constr: 0.0000 atom: 24 charge: 0.6230 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6431 magn: 0.0017 constr: 0.0000 atom: 26 charge: 0.3890 magn: -0.0001 constr: 0.0000 atom: 27 charge: 0.4258 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.3900 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6192 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5984 magn: 0.6249 constr: 0.0000 atom: 31 charge: 3.5088 magn: 0.0639 constr: 0.0000 atom: 32 charge: 3.5102 magn: 0.0644 constr: 0.0000 atom: 33 charge: 0.6342 magn: 0.0013 constr: 0.0000 atom: 34 charge: 0.3639 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6474 magn: 0.0017 constr: 0.0000 atom: 36 charge: 0.4293 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.3823 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4024 magn: 0.0004 constr: 0.0000 atom: 39 charge: 0.6216 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6422 magn: 0.0016 constr: 0.0000 atom: 41 charge: 0.3877 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4251 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.3883 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6198 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.5088 magn: 0.0639 constr: 0.0000 atom: 46 charge: 3.5102 magn: 0.0644 constr: 0.0000 atom: 47 charge: 0.6342 magn: 0.0013 constr: 0.0000 atom: 48 charge: 0.3639 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6474 magn: 0.0017 constr: 0.0000 atom: 50 charge: 0.4293 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.3823 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4024 magn: 0.0004 constr: 0.0000 atom: 53 charge: 0.6216 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6422 magn: 0.0016 constr: 0.0000 atom: 55 charge: 0.3877 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4251 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.3883 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6198 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 14038.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1569 0.3530 0.1477 ( 53262 PWs) bands (ev): -20.3311 -20.3295 -20.1799 -20.1796 -19.9431 -19.9418 -19.8577 -19.8572 -13.8834 -13.8645 -13.8059 -13.7790 -12.9029 -12.8523 -12.8341 -12.8118 -11.7451 -11.6666 -11.6436 -11.6400 -8.9013 -8.8306 -8.7455 -8.7315 -8.0428 -8.0085 -7.0401 -7.0028 -6.7126 -6.7019 -6.6754 -6.6688 -6.2094 -6.1832 -6.0924 -6.0685 -5.5860 -5.5257 -5.1666 -5.1334 -5.0918 -5.0392 -4.8071 -4.7452 -4.7146 -4.6399 -4.5118 -4.4888 -4.4436 -4.4162 -4.3050 -4.2752 -4.1921 -4.1267 -3.9328 -3.8519 -3.8153 -3.7730 -3.7586 -3.6195 -3.4910 -3.4588 -3.3697 -3.3398 -3.2639 -3.2438 -2.8982 -2.8854 -2.8505 -2.8442 -2.7036 -2.6771 -1.8158 -1.8125 -1.7369 -1.7318 -1.5989 -1.5935 -1.5537 -1.5434 -1.1848 -1.1688 -0.8668 -0.7695 -0.4222 -0.4178 0.0254 0.0320 0.4645 0.4709 k = 0.1655 0.3531-0.4275 ( 53271 PWs) bands (ev): -20.3305 -20.3302 -20.1801 -20.1794 -19.9429 -19.9420 -19.8575 -19.8574 -13.8855 -13.8627 -13.8021 -13.7826 -12.8836 -12.8703 -12.8393 -12.8089 -11.7218 -11.6796 -11.6566 -11.6368 -8.8778 -8.8333 -8.7651 -8.7346 -8.0309 -8.0180 -7.0406 -7.0037 -6.7097 -6.7060 -6.6745 -6.6683 -6.2082 -6.1780 -6.0928 -6.0764 -5.5899 -5.5188 -5.1516 -5.1384 -5.0773 -5.0693 -4.7914 -4.7659 -4.6764 -4.6326 -4.5272 -4.5161 -4.4428 -4.4170 -4.2961 -4.2385 -4.1958 -4.1749 -3.9336 -3.8805 -3.7987 -3.7848 -3.6851 -3.6568 -3.4944 -3.4482 -3.3672 -3.3466 -3.2551 -3.2531 -2.8944 -2.8829 -2.8546 -2.8513 -2.6956 -2.6780 -1.8159 -1.8142 -1.7364 -1.7331 -1.6034 -1.5936 -1.5526 -1.5422 -1.1795 -1.1754 -0.8458 -0.7870 -0.4223 -0.4143 0.0224 0.0321 0.4611 0.4727 k = 0.1612 0.3530-0.1399 ( 53240 PWs) bands (ev): -20.3311 -20.3296 -20.1802 -20.1793 -19.9427 -19.9422 -19.8577 -19.8572 -13.8914 -13.8375 -13.8318 -13.7721 -12.8974 -12.8497 -12.8348 -12.8201 -11.7249 -11.6752 -11.6542 -11.6405 -8.8778 -8.8346 -8.7538 -8.7445 -8.0477 -8.0010 -7.0582 -6.9844 -6.7134 -6.7003 -6.6787 -6.6663 -6.2025 -6.1828 -6.1037 -6.0662 -5.6150 -5.4767 -5.1956 -5.1706 -5.0675 -4.9870 -4.8372 -4.7698 -4.7118 -4.6063 -4.5141 -4.5101 -4.4255 -4.4206 -4.2928 -4.2633 -4.2116 -4.1362 -3.9341 -3.8750 -3.8081 -3.7761 -3.7266 -3.6242 -3.4874 -3.4666 -3.3649 -3.3430 -3.2645 -3.2426 -2.8977 -2.8853 -2.8520 -2.8479 -2.6984 -2.6790 -1.8167 -1.8118 -1.7381 -1.7305 -1.5959 -1.5940 -1.5548 -1.5449 -1.1843 -1.1717 -0.8360 -0.7969 -0.4217 -0.4189 0.0215 0.0373 0.4621 0.4716 k = 0.1571-1.0591 0.1479 ( 53194 PWs) bands (ev): -20.2839 -20.2838 -20.2141 -20.2139 -19.9031 -19.9030 -19.8883 -19.8879 -13.9152 -13.9140 -13.8042 -13.8027 -12.8989 -12.8976 -12.8396 -12.8378 -11.6729 -11.6718 -11.6384 -11.6374 -8.8180 -8.8176 -8.7278 -8.7276 -7.9496 -7.9492 -6.9722 -6.9699 -6.6977 -6.6969 -6.6272 -6.6270 -6.2498 -6.2484 -6.1312 -6.1298 -5.6932 -5.6924 -5.3028 -5.2994 -5.2192 -5.2187 -4.9966 -4.9961 -4.7105 -4.7089 -4.5562 -4.5554 -4.4938 -4.4907 -4.3469 -4.3452 -4.1453 -4.1437 -3.8794 -3.8782 -3.8609 -3.8592 -3.7011 -3.7007 -3.3432 -3.3418 -3.2983 -3.2970 -3.1182 -3.1167 -2.8304 -2.8286 -2.7312 -2.7309 -2.6217 -2.6211 -1.8629 -1.8625 -1.7191 -1.7176 -1.5809 -1.5798 -1.5069 -1.5054 -1.1019 -1.1002 -0.7667 -0.7663 -0.1500 -0.1488 0.0467 0.0486 0.4788 0.4806 k = 0.1657-1.0590-0.4273 ( 53170 PWs) bands (ev): -20.2839 -20.2838 -20.2141 -20.2139 -19.9031 -19.9030 -19.8883 -19.8880 -13.9153 -13.9142 -13.8041 -13.8026 -12.8973 -12.8959 -12.8413 -12.8396 -11.6711 -11.6700 -11.6401 -11.6390 -8.8163 -8.8160 -8.7294 -8.7292 -7.9514 -7.9510 -6.9670 -6.9647 -6.6981 -6.6972 -6.6267 -6.6266 -6.2411 -6.2396 -6.1451 -6.1438 -5.6857 -5.6848 -5.3076 -5.3042 -5.2418 -5.2414 -4.9883 -4.9878 -4.6989 -4.6966 -4.5672 -4.5659 -4.4755 -4.4723 -4.3059 -4.3033 -4.1951 -4.1931 -3.8874 -3.8868 -3.8617 -3.8602 -3.6872 -3.6870 -3.3431 -3.3415 -3.3066 -3.3052 -3.1168 -3.1147 -2.8315 -2.8297 -2.7031 -2.7020 -2.6453 -2.6442 -1.8638 -1.8634 -1.7191 -1.7176 -1.5813 -1.5803 -1.5056 -1.5041 -1.1015 -1.0999 -0.7676 -0.7672 -0.1482 -0.1469 0.0421 0.0441 0.4810 0.4828 k = 0.1614-1.0590-0.1397 ( 53228 PWs) bands (ev): -20.2839 -20.2838 -20.2142 -20.2139 -19.9031 -19.9030 -19.8884 -19.8880 -13.9151 -13.9140 -13.8043 -13.8028 -12.8978 -12.8963 -12.8408 -12.8390 -11.6717 -11.6706 -11.6396 -11.6385 -8.8175 -8.8171 -8.7284 -8.7283 -7.9497 -7.9492 -6.9712 -6.9690 -6.6978 -6.6969 -6.6270 -6.6270 -6.2432 -6.2415 -6.1402 -6.1386 -5.6990 -5.6982 -5.2930 -5.2897 -5.2175 -5.2169 -4.9966 -4.9959 -4.7248 -4.7231 -4.5502 -4.5488 -4.4906 -4.4881 -4.3173 -4.3151 -4.1874 -4.1859 -3.8704 -3.8682 -3.8516 -3.8506 -3.7065 -3.7060 -3.3325 -3.3312 -3.3137 -3.3123 -3.1178 -3.1164 -2.8305 -2.8286 -2.7103 -2.7096 -2.6395 -2.6389 -1.8616 -1.8611 -1.7190 -1.7175 -1.5819 -1.5808 -1.5069 -1.5053 -1.1017 -1.1000 -0.7664 -0.7661 -0.1521 -0.1509 0.0481 0.0501 0.4793 0.4811 k =-0.4794 0.3531 0.1320 ( 53219 PWs) bands (ev): -20.3305 -20.3302 -20.1801 -20.1794 -19.9429 -19.9420 -19.8575 -19.8574 -13.8852 -13.8621 -13.8026 -13.7831 -12.8902 -12.8752 -12.8307 -12.8045 -11.7014 -11.6797 -11.6659 -11.6505 -8.8934 -8.8368 -8.7451 -8.7301 -8.0308 -8.0173 -7.0415 -7.0050 -6.7082 -6.7063 -6.6761 -6.6701 -6.2031 -6.1732 -6.0944 -6.0859 -5.5889 -5.5153 -5.1677 -5.1352 -5.0857 -5.0406 -4.8182 -4.7861 -4.6854 -4.6428 -4.5053 -4.4836 -4.4306 -4.4184 -4.3044 -4.2668 -4.2180 -4.1402 -3.8835 -3.8596 -3.7994 -3.7876 -3.7125 -3.6825 -3.4906 -3.4579 -3.3703 -3.3514 -3.2525 -3.2472 -2.8956 -2.8902 -2.8499 -2.8475 -2.6919 -2.6723 -1.8151 -1.8131 -1.7367 -1.7334 -1.5960 -1.5941 -1.5499 -1.5472 -1.1796 -1.1749 -0.8534 -0.7950 -0.4246 -0.4161 0.0236 0.0339 0.4648 0.4755 k =-0.4709 0.3532-0.4432 ( 53244 PWs) bands (ev): -20.3305 -20.3301 -20.1804 -20.1791 -19.9434 -19.9416 -19.8575 -19.8574 -13.8941 -13.8353 -13.8276 -13.7758 -12.8963 -12.8658 -12.8456 -12.7920 -11.7177 -11.6948 -11.6463 -11.6393 -8.9220 -8.8163 -8.7329 -8.7326 -8.0372 -8.0107 -7.0615 -6.9884 -6.7090 -6.7052 -6.6790 -6.6672 -6.2180 -6.1579 -6.0977 -6.0816 -5.6169 -5.4614 -5.2101 -5.1598 -5.0451 -5.0399 -4.8237 -4.8087 -4.6768 -4.6049 -4.4952 -4.4917 -4.4403 -4.4370 -4.3104 -4.2514 -4.2472 -4.0994 -3.8832 -3.8595 -3.7974 -3.7949 -3.7365 -3.6686 -3.5015 -3.4415 -3.3796 -3.3476 -3.2504 -3.2485 -2.8895 -2.8866 -2.8542 -2.8503 -2.7009 -2.6630 -1.8167 -1.8131 -1.7381 -1.7322 -1.6020 -1.5975 -1.5470 -1.5426 -1.1800 -1.1716 -0.8843 -0.7669 -0.4255 -0.4120 0.0181 0.0370 0.4596 0.4805 k =-0.4792-1.0590 0.1322 ( 53184 PWs) bands (ev): -20.2839 -20.2838 -20.2141 -20.2139 -19.9030 -19.9030 -19.8884 -19.8880 -13.9166 -13.9154 -13.8028 -13.8013 -12.8910 -12.8896 -12.8479 -12.8462 -11.6609 -11.6600 -11.6499 -11.6490 -8.7989 -8.7985 -8.7479 -8.7477 -7.9525 -7.9521 -6.9670 -6.9647 -6.6957 -6.6948 -6.6269 -6.6268 -6.2522 -6.2505 -6.1286 -6.1272 -5.6907 -5.6898 -5.3088 -5.3062 -5.2105 -5.2094 -5.0231 -5.0222 -4.6630 -4.6609 -4.5911 -4.5895 -4.4946 -4.4919 -4.2998 -4.2979 -4.1986 -4.1965 -3.8896 -3.8890 -3.8610 -3.8594 -3.6924 -3.6916 -3.3227 -3.3213 -3.2893 -3.2879 -3.1328 -3.1314 -2.8308 -2.8289 -2.7126 -2.7117 -2.6475 -2.6462 -1.8613 -1.8609 -1.7183 -1.7168 -1.5828 -1.5818 -1.5076 -1.5061 -1.1012 -1.0995 -0.7591 -0.7587 -0.1493 -0.1480 0.0482 0.0502 0.4743 0.4761 k =-0.4707-1.0589-0.4430 ( 53192 PWs) bands (ev): -20.2839 -20.2838 -20.2141 -20.2139 -19.9031 -19.9030 -19.8884 -19.8880 -13.9168 -13.9157 -13.8024 -13.8010 -12.8918 -12.8907 -12.8468 -12.8453 -11.6625 -11.6619 -11.6481 -11.6475 -8.7980 -8.7976 -8.7486 -8.7484 -7.9544 -7.9540 -6.9621 -6.9598 -6.6960 -6.6951 -6.6266 -6.6265 -6.2562 -6.2549 -6.1247 -6.1238 -5.6929 -5.6918 -5.3032 -5.3005 -5.2399 -5.2397 -4.9904 -4.9898 -4.6891 -4.6868 -4.5799 -4.5778 -4.4815 -4.4787 -4.3317 -4.3305 -4.1557 -4.1536 -3.9201 -3.9194 -3.8586 -3.8560 -3.6820 -3.6819 -3.3360 -3.3345 -3.2772 -3.2761 -3.1272 -3.1257 -2.8314 -2.8297 -2.7309 -2.7302 -2.6316 -2.6305 -1.8626 -1.8622 -1.7190 -1.7176 -1.5852 -1.5841 -1.5042 -1.5026 -1.1017 -1.1001 -0.7588 -0.7584 -0.1496 -0.1483 0.0464 0.0484 0.4749 0.4767 k =-0.1570 0.3531-0.1478 ( 53262 PWs) bands (ev): -20.3311 -20.3295 -20.1799 -20.1796 -19.9431 -19.9418 -19.8577 -19.8572 -13.8835 -13.8644 -13.8058 -13.7791 -12.9027 -12.8532 -12.8333 -12.8118 -11.7451 -11.6665 -11.6439 -11.6399 -8.9012 -8.8307 -8.7456 -8.7313 -8.0429 -8.0084 -7.0400 -7.0030 -6.7125 -6.7021 -6.6752 -6.6689 -6.2103 -6.1823 -6.0923 -6.0687 -5.5856 -5.5261 -5.1666 -5.1321 -5.0929 -5.0392 -4.8076 -4.7451 -4.7149 -4.6392 -4.5124 -4.4878 -4.4461 -4.4146 -4.3056 -4.2731 -4.1939 -4.1261 -3.9320 -3.8522 -3.8153 -3.7733 -3.7586 -3.6199 -3.4909 -3.4588 -3.3702 -3.3396 -3.2638 -3.2438 -2.8978 -2.8853 -2.8527 -2.8425 -2.7036 -2.6768 -1.8163 -1.8120 -1.7366 -1.7321 -1.5979 -1.5948 -1.5530 -1.5439 -1.1849 -1.1687 -0.8669 -0.7694 -0.4221 -0.4180 0.0249 0.0324 0.4626 0.4729 k =-0.1656 0.3530 0.4274 ( 53271 PWs) bands (ev): -20.3305 -20.3302 -20.1801 -20.1794 -19.9429 -19.9420 -19.8575 -19.8574 -13.8857 -13.8623 -13.8023 -13.7825 -12.8831 -12.8710 -12.8393 -12.8087 -11.7219 -11.6793 -11.6569 -11.6367 -8.8776 -8.8334 -8.7652 -8.7345 -8.0312 -8.0175 -7.0403 -7.0041 -6.7089 -6.7068 -6.6744 -6.6683 -6.2088 -6.1775 -6.0917 -6.0775 -5.5905 -5.5184 -5.1511 -5.1388 -5.0770 -5.0691 -4.7918 -4.7657 -4.6754 -4.6339 -4.5277 -4.5169 -4.4434 -4.4152 -4.2955 -4.2367 -4.1982 -4.1747 -3.9330 -3.8805 -3.8013 -3.7824 -3.6847 -3.6577 -3.4948 -3.4478 -3.3677 -3.3464 -3.2561 -3.2519 -2.8942 -2.8830 -2.8540 -2.8521 -2.6961 -2.6774 -1.8168 -1.8133 -1.7364 -1.7330 -1.6024 -1.5951 -1.5506 -1.5438 -1.1803 -1.1746 -0.8459 -0.7869 -0.4217 -0.4150 0.0219 0.0327 0.4600 0.4738 k =-0.1613 0.3530 0.1398 ( 53240 PWs) bands (ev): -20.3311 -20.3296 -20.1802 -20.1793 -19.9427 -19.9422 -19.8577 -19.8572 -13.8915 -13.8374 -13.8318 -13.7722 -12.8973 -12.8501 -12.8348 -12.8199 -11.7249 -11.6754 -11.6537 -11.6408 -8.8778 -8.8345 -8.7540 -8.7444 -8.0477 -8.0010 -7.0580 -6.9846 -6.7132 -6.7006 -6.6788 -6.6662 -6.2029 -6.1824 -6.1035 -6.0664 -5.6151 -5.4767 -5.1955 -5.1702 -5.0673 -4.9877 -4.8375 -4.7691 -4.7118 -4.6060 -4.5152 -4.5118 -4.4223 -4.4216 -4.2920 -4.2638 -4.2125 -4.1359 -3.9336 -3.8748 -3.8090 -3.7751 -3.7276 -3.6240 -3.4879 -3.4662 -3.3656 -3.3425 -3.2637 -3.2431 -2.8969 -2.8855 -2.8543 -2.8463 -2.6981 -2.6790 -1.8171 -1.8114 -1.7380 -1.7306 -1.5956 -1.5943 -1.5546 -1.5452 -1.1845 -1.1715 -0.8359 -0.7970 -0.4223 -0.4183 0.0216 0.0372 0.4612 0.4724 k = 0.4793 0.3530-0.1321 ( 53219 PWs) bands (ev): -20.3305 -20.3302 -20.1801 -20.1794 -19.9430 -19.9420 -19.8575 -19.8574 -13.8854 -13.8618 -13.8030 -13.7828 -12.8899 -12.8756 -12.8305 -12.8046 -11.7013 -11.6799 -11.6658 -11.6506 -8.8933 -8.8368 -8.7450 -8.7302 -8.0308 -8.0174 -7.0417 -7.0047 -6.7085 -6.7061 -6.6760 -6.6702 -6.2034 -6.1728 -6.0946 -6.0858 -5.5892 -5.5151 -5.1669 -5.1371 -5.0845 -5.0406 -4.8196 -4.7848 -4.6852 -4.6434 -4.5054 -4.4817 -4.4294 -4.4208 -4.3055 -4.2662 -4.2178 -4.1402 -3.8830 -3.8600 -3.7971 -3.7899 -3.7129 -3.6824 -3.4897 -3.4589 -3.3696 -3.3518 -3.2514 -3.2483 -2.8953 -2.8901 -2.8521 -2.8456 -2.6915 -2.6727 -1.8155 -1.8126 -1.7367 -1.7334 -1.5965 -1.5935 -1.5502 -1.5470 -1.1791 -1.1753 -0.8535 -0.7949 -0.4239 -0.4168 0.0228 0.0346 0.4643 0.4759 ------ SPIN DOWN ---------- k = 0.1569 0.3530 0.1477 ( 53262 PWs) bands (ev): -20.2164 -20.2147 -20.0667 -20.0664 -19.8234 -19.8221 -19.7323 -19.7318 -13.8544 -13.8358 -13.7775 -13.7505 -12.8719 -12.8224 -12.8008 -12.7796 -11.7294 -11.6506 -11.6275 -11.6236 -8.8798 -8.8070 -8.7101 -8.6957 -7.9339 -7.8985 -6.9643 -6.9254 -6.5985 -6.5902 -6.2978 -6.2827 -6.1659 -6.1381 -6.0551 -6.0336 -5.5697 -5.5093 -5.1471 -5.1155 -5.0797 -5.0199 -4.7894 -4.7258 -4.6662 -4.6065 -4.4239 -4.4033 -4.3910 -4.3637 -4.2781 -4.2557 -4.1730 -4.1110 -3.7902 -3.7695 -3.7287 -3.7228 -3.6935 -3.5814 -3.4296 -3.3870 -3.3319 -3.3003 -3.1404 -3.1069 -2.8473 -2.8287 -2.5822 -2.5756 -1.4416 -1.4315 -1.3766 -1.3697 -1.3533 -1.3416 -1.2895 -1.2863 -1.0994 -1.0954 -0.8856 -0.8770 -0.6555 -0.5625 -0.3070 -0.3027 0.1418 0.1480 2.1176 2.1210 k = 0.1655 0.3531-0.4275 ( 53271 PWs) bands (ev): -20.2158 -20.2154 -20.0669 -20.0662 -19.8233 -19.8222 -19.7321 -19.7320 -13.8567 -13.8338 -13.7736 -13.7542 -12.8539 -12.8380 -12.8073 -12.7766 -11.7059 -11.6633 -11.6406 -11.6206 -8.8572 -8.8119 -8.7272 -8.6979 -7.9218 -7.9082 -6.9649 -6.9263 -6.5966 -6.5931 -6.2938 -6.2848 -6.1618 -6.1342 -6.0566 -6.0422 -5.5738 -5.5020 -5.1381 -5.1185 -5.0584 -5.0541 -4.7689 -4.7517 -4.6357 -4.5994 -4.4393 -4.4305 -4.3802 -4.3557 -4.2764 -4.2217 -4.1827 -4.1608 -3.7934 -3.7504 -3.7405 -3.7236 -3.6474 -3.6061 -3.4378 -3.3942 -3.3226 -3.2966 -3.1287 -3.1197 -2.8415 -2.8321 -2.5803 -2.5780 -1.4390 -1.4333 -1.3745 -1.3732 -1.3504 -1.3462 -1.2915 -1.2861 -1.0993 -1.0943 -0.8839 -0.8805 -0.6360 -0.5788 -0.3080 -0.3007 0.1394 0.1485 2.1136 2.1241 k = 0.1612 0.3530-0.1399 ( 53240 PWs) bands (ev): -20.2164 -20.2148 -20.0671 -20.0661 -19.8230 -19.8224 -19.7323 -19.7318 -13.8625 -13.8085 -13.8037 -13.7437 -12.8665 -12.8181 -12.8049 -12.7863 -11.7091 -11.6590 -11.6381 -11.6242 -8.8562 -8.8140 -8.7169 -8.7073 -7.9392 -7.8906 -6.9833 -6.9061 -6.5999 -6.5884 -6.3040 -6.2795 -6.1539 -6.1353 -6.0693 -6.0335 -5.5991 -5.4601 -5.1803 -5.1465 -5.0553 -4.9694 -4.8215 -4.7490 -4.6646 -4.5758 -4.4365 -4.4118 -4.3734 -4.3585 -4.2747 -4.2422 -4.1938 -4.1248 -3.7841 -3.7688 -3.7433 -3.7201 -3.6617 -3.5954 -3.4241 -3.4029 -3.3253 -3.3003 -3.1358 -3.1113 -2.8442 -2.8305 -2.5824 -2.5764 -1.4409 -1.4302 -1.3765 -1.3708 -1.3535 -1.3403 -1.2910 -1.2864 -1.0982 -1.0968 -0.8859 -0.8787 -0.6257 -0.5897 -0.3062 -0.3040 0.1373 0.1528 2.1150 2.1229 k = 0.1571-1.0591 0.1479 ( 53194 PWs) bands (ev): -20.1679 -20.1678 -20.1017 -20.1014 -19.7827 -19.7826 -19.7633 -19.7629 -13.8870 -13.8859 -13.7762 -13.7748 -12.8706 -12.8692 -12.8053 -12.8036 -11.6570 -11.6560 -11.6221 -11.6210 -8.7979 -8.7975 -8.6908 -8.6907 -7.8373 -7.8369 -6.8933 -6.8910 -6.5442 -6.5441 -6.2786 -6.2776 -6.2069 -6.2056 -6.0967 -6.0955 -5.6791 -5.6783 -5.2860 -5.2826 -5.1971 -5.1963 -4.9727 -4.9722 -4.6707 -4.6688 -4.4561 -4.4552 -4.4447 -4.4415 -4.3338 -4.3323 -4.1332 -4.1318 -3.8225 -3.8196 -3.7471 -3.7469 -3.6408 -3.6403 -3.3058 -3.3045 -3.2383 -3.2372 -3.0053 -3.0034 -2.6093 -2.6080 -2.5505 -2.5486 -1.4298 -1.4293 -1.4121 -1.4112 -1.3216 -1.3201 -1.2783 -1.2778 -1.0781 -1.0765 -0.7162 -0.7143 -0.5596 -0.5592 -0.1188 -0.1176 0.1980 0.2001 2.1220 2.1245 k = 0.1657-1.0590-0.4273 ( 53170 PWs) bands (ev): -20.1679 -20.1678 -20.1017 -20.1014 -19.7827 -19.7826 -19.7633 -19.7629 -13.8872 -13.8860 -13.7761 -13.7746 -12.8690 -12.8676 -12.8070 -12.8053 -11.6553 -11.6542 -11.6238 -11.6227 -8.7964 -8.7960 -8.6922 -8.6921 -7.8392 -7.8388 -6.8878 -6.8855 -6.5437 -6.5436 -6.2790 -6.2780 -6.1967 -6.1952 -6.1127 -6.1115 -5.6731 -5.6723 -5.2911 -5.2877 -5.2143 -5.2142 -4.9647 -4.9643 -4.6676 -4.6653 -4.4658 -4.4649 -4.4207 -4.4182 -4.2925 -4.2901 -4.1846 -4.1827 -3.8268 -3.8239 -3.7283 -3.7277 -3.6522 -3.6520 -3.2985 -3.2969 -3.2530 -3.2518 -2.9980 -2.9959 -2.6093 -2.6081 -2.5505 -2.5487 -1.4467 -1.4461 -1.3949 -1.3941 -1.3225 -1.3209 -1.2781 -1.2776 -1.0777 -1.0762 -0.7157 -0.7138 -0.5605 -0.5601 -0.1173 -0.1161 0.1957 0.1978 2.1228 2.1252 k = 0.1614-1.0590-0.1397 ( 53228 PWs) bands (ev): -20.1679 -20.1678 -20.1017 -20.1014 -19.7827 -19.7826 -19.7633 -19.7629 -13.8869 -13.8858 -13.7763 -13.7749 -12.8695 -12.8681 -12.8065 -12.8048 -11.6558 -11.6547 -11.6233 -11.6222 -8.7975 -8.7971 -8.6913 -8.6912 -7.8374 -7.8370 -6.8923 -6.8899 -6.5441 -6.5441 -6.2784 -6.2775 -6.1987 -6.1970 -6.1075 -6.1060 -5.6852 -5.6845 -5.2759 -5.2726 -5.1971 -5.1964 -4.9709 -4.9702 -4.6799 -4.6780 -4.4695 -4.4679 -4.4254 -4.4244 -4.3043 -4.3023 -4.1758 -4.1744 -3.8209 -3.8180 -3.7125 -3.7121 -3.6649 -3.6643 -3.3010 -3.2995 -3.2458 -3.2447 -3.0029 -3.0010 -2.6090 -2.6078 -2.5502 -2.5483 -1.4386 -1.4381 -1.4013 -1.4006 -1.3240 -1.3224 -1.2782 -1.2777 -1.0780 -1.0765 -0.7162 -0.7143 -0.5588 -0.5584 -0.1200 -0.1187 0.1985 0.2006 2.1227 2.1251 k =-0.4794 0.3531 0.1320 ( 53219 PWs) bands (ev): -20.2157 -20.2154 -20.0669 -20.0662 -19.8233 -19.8222 -19.7320 -19.7320 -13.8565 -13.8333 -13.7741 -13.7547 -12.8603 -12.8436 -12.7984 -12.7719 -11.6851 -11.6639 -11.6496 -11.6345 -8.8716 -8.8159 -8.7072 -8.6940 -7.9219 -7.9077 -6.9657 -6.9274 -6.5963 -6.5928 -6.2960 -6.2876 -6.1578 -6.1282 -6.0589 -6.0516 -5.5724 -5.4979 -5.1536 -5.1172 -5.0640 -5.0227 -4.7892 -4.7702 -4.6451 -4.6049 -4.4219 -4.3976 -4.3739 -4.3610 -4.2840 -4.2470 -4.2027 -4.1267 -3.7627 -3.7414 -3.7193 -3.7023 -3.6655 -3.6482 -3.4321 -3.4009 -3.3307 -3.3120 -3.1247 -3.1170 -2.8402 -2.8348 -2.5784 -2.5765 -1.4325 -1.4315 -1.3772 -1.3747 -1.3456 -1.3430 -1.2916 -1.2861 -1.0988 -1.0940 -0.8836 -0.8798 -0.6429 -0.5871 -0.3087 -0.3013 0.1409 0.1502 2.1137 2.1247 k =-0.4709 0.3532-0.4432 ( 53244 PWs) bands (ev): -20.2157 -20.2154 -20.0673 -20.0659 -19.8237 -19.8218 -19.7320 -19.7320 -13.8654 -13.8062 -13.7994 -13.7475 -12.8671 -12.8323 -12.8144 -12.7595 -11.7015 -11.6793 -11.6298 -11.6231 -8.9002 -8.7948 -8.6963 -8.6960 -7.9285 -7.9006 -6.9867 -6.9100 -6.5982 -6.5916 -6.2987 -6.2841 -6.1707 -6.1122 -6.0627 -6.0489 -5.6010 -5.4438 -5.1955 -5.1384 -5.0310 -5.0186 -4.7982 -4.7847 -4.6401 -4.5758 -4.4084 -4.3919 -4.3871 -4.3851 -4.2860 -4.2368 -4.2321 -4.0836 -3.7594 -3.7570 -3.7258 -3.7229 -3.6578 -3.6334 -3.4430 -3.3857 -3.3373 -3.3062 -3.1286 -3.1136 -2.8423 -2.8321 -2.5785 -2.5759 -1.4343 -1.4332 -1.3761 -1.3736 -1.3487 -1.3445 -1.2932 -1.2824 -1.1008 -1.0907 -0.8841 -0.8788 -0.6709 -0.5594 -0.3104 -0.2987 0.1356 0.1540 2.1086 2.1304 k =-0.4792-1.0590 0.1322 ( 53184 PWs) bands (ev): -20.1679 -20.1678 -20.1017 -20.1014 -19.7827 -19.7826 -19.7633 -19.7629 -13.8884 -13.8872 -13.7748 -13.7733 -12.8627 -12.8613 -12.8137 -12.8120 -11.6450 -11.6440 -11.6337 -11.6328 -8.7790 -8.7786 -8.7108 -8.7106 -7.8403 -7.8399 -6.8884 -6.8860 -6.5440 -6.5438 -6.2737 -6.2727 -6.2076 -6.2061 -6.0959 -6.0946 -5.6779 -5.6770 -5.2929 -5.2902 -5.1907 -5.1894 -4.9992 -4.9982 -4.6312 -4.6292 -4.4962 -4.4939 -4.4309 -4.4294 -4.2827 -4.2812 -4.1867 -4.1846 -3.8270 -3.8240 -3.7414 -3.7412 -3.6570 -3.6563 -3.2804 -3.2790 -3.2249 -3.2239 -3.0193 -3.0175 -2.6095 -2.6081 -2.5497 -2.5478 -1.4339 -1.4332 -1.4127 -1.4120 -1.3246 -1.3229 -1.2782 -1.2776 -1.0786 -1.0771 -0.7156 -0.7137 -0.5530 -0.5527 -0.1180 -0.1168 0.1985 0.2006 2.1218 2.1242 k =-0.4707-1.0589-0.4430 ( 53192 PWs) bands (ev): -20.1679 -20.1678 -20.1017 -20.1014 -19.7827 -19.7826 -19.7633 -19.7629 -13.8887 -13.8875 -13.7745 -13.7730 -12.8634 -12.8622 -12.8128 -12.8113 -11.6466 -11.6460 -11.6318 -11.6313 -8.7780 -8.7776 -8.7115 -8.7114 -7.8422 -7.8418 -6.8831 -6.8807 -6.5437 -6.5436 -6.2745 -6.2734 -6.2129 -6.2118 -6.0908 -6.0900 -5.6800 -5.6789 -5.2880 -5.2853 -5.2199 -5.2197 -4.9637 -4.9632 -4.6554 -4.6532 -4.4813 -4.4785 -4.4261 -4.4238 -4.3175 -4.3166 -4.1439 -4.1417 -3.8261 -3.8235 -3.7741 -3.7739 -3.6383 -3.6381 -3.2898 -3.2887 -3.2180 -3.2169 -3.0168 -3.0151 -2.6123 -2.6111 -2.5476 -2.5458 -1.4247 -1.4239 -1.4237 -1.4234 -1.3217 -1.3201 -1.2795 -1.2790 -1.0787 -1.0772 -0.7158 -0.7139 -0.5521 -0.5517 -0.1177 -0.1165 0.1967 0.1989 2.1214 2.1238 k =-0.1570 0.3531-0.1478 ( 53262 PWs) bands (ev): -20.2164 -20.2147 -20.0667 -20.0664 -19.8234 -19.8221 -19.7323 -19.7318 -13.8545 -13.8357 -13.7774 -13.7506 -12.8717 -12.8234 -12.7998 -12.7797 -11.7294 -11.6505 -11.6277 -11.6234 -8.8797 -8.8070 -8.7102 -8.6956 -7.9340 -7.8983 -6.9642 -6.9256 -6.5985 -6.5902 -6.2978 -6.2827 -6.1668 -6.1371 -6.0551 -6.0338 -5.5694 -5.5097 -5.1473 -5.1139 -5.0811 -5.0199 -4.7899 -4.7256 -4.6665 -4.6059 -4.4241 -4.4044 -4.3913 -4.3623 -4.2784 -4.2538 -4.1747 -4.1106 -3.7903 -3.7688 -3.7282 -3.7235 -3.6937 -3.5814 -3.4294 -3.3872 -3.3325 -3.3001 -3.1405 -3.1067 -2.8473 -2.8287 -2.5827 -2.5751 -1.4420 -1.4312 -1.3769 -1.3694 -1.3528 -1.3419 -1.2889 -1.2869 -1.0999 -1.0949 -0.8856 -0.8770 -0.6555 -0.5623 -0.3067 -0.3032 0.1416 0.1483 2.1154 2.1233 k =-0.1656 0.3530 0.4274 ( 53271 PWs) bands (ev): -20.2157 -20.2154 -20.0669 -20.0662 -19.8233 -19.8222 -19.7321 -19.7320 -13.8570 -13.8335 -13.7738 -13.7541 -12.8533 -12.8387 -12.8073 -12.7764 -11.7060 -11.6630 -11.6409 -11.6205 -8.8571 -8.8121 -8.7273 -8.6979 -7.9222 -7.9078 -6.9646 -6.9266 -6.5964 -6.5932 -6.2931 -6.2856 -6.1623 -6.1336 -6.0555 -6.0433 -5.5743 -5.5016 -5.1375 -5.1189 -5.0583 -5.0539 -4.7694 -4.7514 -4.6347 -4.6006 -4.4418 -4.4303 -4.3792 -4.3548 -4.2758 -4.2199 -4.1853 -4.1606 -3.7934 -3.7520 -3.7390 -3.7232 -3.6472 -3.6065 -3.4380 -3.3939 -3.3234 -3.2962 -3.1289 -3.1194 -2.8417 -2.8319 -2.5807 -2.5776 -1.4395 -1.4329 -1.3758 -1.3719 -1.3490 -1.3475 -1.2916 -1.2859 -1.0996 -1.0940 -0.8849 -0.8795 -0.6360 -0.5788 -0.3073 -0.3015 0.1392 0.1487 2.1130 2.1249 k =-0.1613 0.3530 0.1398 ( 53240 PWs) bands (ev): -20.2164 -20.2148 -20.0671 -20.0661 -19.8231 -19.8224 -19.7323 -19.7318 -13.8626 -13.8084 -13.8036 -13.7438 -12.8664 -12.8186 -12.8048 -12.7860 -11.7090 -11.6592 -11.6377 -11.6245 -8.8562 -8.8139 -8.7171 -8.7072 -7.9392 -7.8905 -6.9831 -6.9064 -6.5998 -6.5884 -6.3036 -6.2802 -6.1540 -6.1351 -6.0690 -6.0337 -5.5992 -5.4600 -5.1802 -5.1460 -5.0552 -4.9701 -4.8219 -4.7483 -4.6643 -4.5757 -4.4396 -4.4119 -4.3725 -4.3565 -4.2732 -4.2434 -4.1947 -4.1246 -3.7834 -3.7692 -3.7443 -3.7193 -3.6620 -3.5952 -3.4240 -3.4032 -3.3260 -3.2997 -3.1358 -3.1113 -2.8438 -2.8309 -2.5827 -2.5761 -1.4413 -1.4299 -1.3762 -1.3711 -1.3529 -1.3406 -1.2905 -1.2870 -1.0988 -1.0962 -0.8864 -0.8782 -0.6256 -0.5898 -0.3066 -0.3036 0.1374 0.1527 2.1145 2.1233 k = 0.4793 0.3530-0.1321 ( 53219 PWs) bands (ev): -20.2157 -20.2154 -20.0669 -20.0662 -19.8233 -19.8222 -19.7320 -19.7320 -13.8566 -13.8331 -13.7744 -13.7545 -12.8600 -12.8441 -12.7981 -12.7721 -11.6850 -11.6640 -11.6495 -11.6346 -8.8716 -8.8159 -8.7072 -8.6940 -7.9218 -7.9077 -6.9660 -6.9272 -6.5962 -6.5929 -6.2966 -6.2869 -6.1582 -6.1277 -6.0594 -6.0512 -5.5727 -5.4977 -5.1527 -5.1191 -5.0630 -5.0226 -4.7904 -4.7690 -4.6450 -4.6054 -4.4204 -4.3975 -4.3741 -4.3618 -4.2853 -4.2459 -4.2027 -4.1267 -3.7600 -3.7438 -3.7192 -3.7032 -3.6651 -3.6482 -3.4315 -3.4016 -3.3300 -3.3124 -3.1249 -3.1169 -2.8398 -2.8351 -2.5790 -2.5759 -1.4330 -1.4310 -1.3765 -1.3754 -1.3457 -1.3427 -1.2914 -1.2864 -1.0993 -1.0935 -0.8829 -0.8805 -0.6430 -0.5870 -0.3078 -0.3022 0.1405 0.1506 2.1133 2.1252 highest occupied, lowest unoccupied level (ev): 0.4828 2.1086 ! total energy = -693.89578166 Ry Harris-Foulkes estimate = -693.89578166 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -788.08952119 Ry hartree contribution = 464.06970215 Ry xc contribution = -174.37693222 Ry ewald contribution = -195.49903040 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00002505 -0.00026993 0.00048029 atom 3 type 3 force = 0.00009552 0.00011823 0.00030671 atom 4 type 2 force = -0.00033077 -0.00051185 -0.00020017 atom 5 type 4 force = 0.00038203 0.00006038 0.00105781 atom 6 type 2 force = -0.00024998 -0.00011124 -0.00025978 atom 7 type 4 force = 0.00012880 -0.00013468 -0.00012422 atom 8 type 4 force = -0.00060453 -0.00038851 0.00015901 atom 9 type 4 force = 0.00006209 0.00046230 -0.00046790 atom 10 type 2 force = -0.00032606 -0.00025319 0.00014344 atom 11 type 2 force = -0.00017806 -0.00012605 -0.00021929 atom 12 type 4 force = 0.00008076 -0.00009300 -0.00021482 atom 13 type 4 force = -0.00009015 -0.00009060 0.00002137 atom 14 type 4 force = -0.00010740 0.00027632 -0.00013747 atom 15 type 2 force = 0.00008239 -0.00039266 -0.00020228 atom 16 type 3 force = -0.00002505 0.00026993 -0.00048029 atom 17 type 3 force = -0.00009552 -0.00011823 -0.00030671 atom 18 type 2 force = 0.00033077 0.00051185 0.00020017 atom 19 type 4 force = -0.00038203 -0.00006038 -0.00105781 atom 20 type 2 force = 0.00024998 0.00011124 0.00025978 atom 21 type 4 force = -0.00012880 0.00013468 0.00012422 atom 22 type 4 force = 0.00060453 0.00038851 -0.00015901 atom 23 type 4 force = -0.00006209 -0.00046230 0.00046790 atom 24 type 2 force = 0.00032606 0.00025319 -0.00014344 atom 25 type 2 force = 0.00017806 0.00012605 0.00021929 atom 26 type 4 force = -0.00008076 0.00009300 0.00021482 atom 27 type 4 force = 0.00009015 0.00009060 -0.00002137 atom 28 type 4 force = 0.00010740 -0.00027632 0.00013747 atom 29 type 2 force = -0.00008239 0.00039266 0.00020228 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = 0.00007603 -0.00001079 -0.00019380 atom 32 type 3 force = -0.00013103 0.00035190 -0.00041539 atom 33 type 2 force = -0.00006807 -0.00116200 -0.00035636 atom 34 type 4 force = -0.00024505 0.00029031 -0.00063273 atom 35 type 2 force = 0.00014078 -0.00015907 0.00025231 atom 36 type 4 force = -0.00003260 -0.00007338 0.00015761 atom 37 type 4 force = 0.00065101 -0.00040073 -0.00010338 atom 38 type 4 force = 0.00000105 0.00045975 0.00052281 atom 39 type 2 force = 0.00001644 -0.00039951 -0.00029413 atom 40 type 2 force = 0.00024809 -0.00004339 0.00013999 atom 41 type 4 force = -0.00000636 0.00003810 0.00017734 atom 42 type 4 force = -0.00004321 -0.00012069 0.00002368 atom 43 type 4 force = 0.00012389 0.00032164 0.00009954 atom 44 type 2 force = 0.00012098 -0.00030162 0.00004767 atom 45 type 3 force = -0.00007603 0.00001079 0.00019380 atom 46 type 3 force = 0.00013103 -0.00035190 0.00041539 atom 47 type 2 force = 0.00006807 0.00116200 0.00035636 atom 48 type 4 force = 0.00024505 -0.00029031 0.00063273 atom 49 type 2 force = -0.00014078 0.00015907 -0.00025231 atom 50 type 4 force = 0.00003260 0.00007338 -0.00015761 atom 51 type 4 force = -0.00065101 0.00040073 0.00010338 atom 52 type 4 force = -0.00000105 -0.00045975 -0.00052281 atom 53 type 2 force = -0.00001644 0.00039951 0.00029413 atom 54 type 2 force = -0.00024809 0.00004339 -0.00013999 atom 55 type 4 force = 0.00000636 -0.00003810 -0.00017734 atom 56 type 4 force = 0.00004321 0.00012069 -0.00002368 atom 57 type 4 force = -0.00012389 -0.00032164 -0.00009954 atom 58 type 2 force = -0.00012098 0.00030162 -0.00004767 Total force = 0.004041 Total SCF correction = 0.000112 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.08 -0.00000090 0.00000004 -0.00000014 -0.13 0.01 -0.02 0.00000004 0.00000040 -0.00000033 0.01 0.06 -0.05 -0.00000014 -0.00000033 -0.00000113 -0.02 -0.05 -0.17 number of scf cycles = 40 number of bfgs steps = 39 enthalpy old = -693.8957537147 Ry enthalpy new = -693.8957816617 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0143079468 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 4244.45305 a.u.^3 ( 628.96304 Ang^3 ) density = 1.38216 g/cm^3 CELL_PARAMETERS (angstrom) 10.799390205 0.002053351 0.152876672 0.000969721 4.874994692 0.000645396 -0.302267036 0.001376428 11.942525954 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.777992167 0.982334964 12.027891075 O 0.441782839 0.951632587 10.374773805 C 9.354135441 2.400524739 10.171732743 H 8.978589339 3.205096348 9.542096543 C 0.660597678 2.569691798 8.652873993 H 1.351458772 1.853425136 8.194624339 H 1.259824587 3.378235931 9.099189970 H 0.017003965 3.017328044 7.887398282 C 8.510214070 1.942207142 11.201182995 C 7.184721568 2.630917973 11.424747750 H 7.629134182 3.406967345 0.248659335 H 6.446027486 1.913585507 11.801155308 H 6.816755347 3.116008090 10.513587872 C -0.150743756 1.912990672 9.743108577 O 1.720100723 3.896089507 0.068156947 O 10.056310052 3.926791884 1.721274227 C 1.143957449 2.477899732 1.924315289 H 1.519503551 1.673328122 2.553951479 C 9.837495213 2.308732672 3.443174029 H 9.146634119 3.024999335 3.901423694 H 9.238268304 1.500188540 2.996858052 H 10.481088936 1.861096426 4.208649750 C 1.987878820 2.936217328 0.894865027 C 3.313371323 2.247506498 0.671300272 H 2.868958709 1.471457126 11.847388698 H 4.052065404 2.964838964 0.294892724 H 3.681337544 1.762416381 1.582460150 C 10.648836647 2.965433799 2.352939456 Cu 5.249046450 2.439212235 6.048024011 O 6.965847488 3.420771030 6.113078924 O 4.509741023 3.382628502 7.623277718 C 6.392139664 -0.039856795 7.972281702 H 6.767444541 0.766918714 8.599757365 C 4.284983927 0.132701829 9.336784727 H 3.593436487 4.293146225 9.795688898 H 3.687745622 0.940228397 8.885744896 H 4.926330629 0.582898741 10.102722887 C 7.235722480 4.377752092 6.942152822 C 8.560777135 0.190702369 6.717767576 H 8.418883776 0.968052439 5.951218683 H 9.300242999 4.348127104 6.341972245 H 8.929100285 0.675209327 7.629046504 C 5.099764359 4.347954301 8.250898997 O 3.532245413 1.457653441 5.982969098 O 5.988351868 1.495795969 4.472770314 C 4.105953226 4.918281266 4.123766320 H 3.730648350 4.111505757 3.496290657 C 6.213108974 4.745722642 2.759263306 H 6.904656404 0.585278246 2.300359124 H 6.810347268 3.938196074 3.210303126 H 5.571762262 4.295525730 1.993325146 C 3.262370410 0.500672379 5.153895210 C 1.937315755 4.687722102 5.378280446 H 2.079209114 3.910372032 6.144829339 H 1.197849891 0.530297367 5.754075787 H 1.568992606 4.203215144 4.467001529 C 5.398328542 0.530470170 3.845149036 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.04313, renormalised to 178.00000 total cpu time spent up to now is 14058.6 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.1 total cpu time spent up to now is 14096.6 secs total energy = -693.89565491 Ry Harris-Foulkes estimate = -693.72587742 Ry estimated scf accuracy < 0.00020770 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 4.0 total cpu time spent up to now is 14136.0 secs total energy = -693.89572605 Ry Harris-Foulkes estimate = -693.89600161 Ry estimated scf accuracy < 0.00080064 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 4.0 total cpu time spent up to now is 14164.7 secs total energy = -693.89581033 Ry Harris-Foulkes estimate = -693.89582370 Ry estimated scf accuracy < 0.00003298 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.85E-08, avg # of iterations = 3.0 total cpu time spent up to now is 14191.3 secs total energy = -693.89581336 Ry Harris-Foulkes estimate = -693.89581744 Ry estimated scf accuracy < 0.00001091 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.13E-09, avg # of iterations = 4.0 total cpu time spent up to now is 14214.3 secs total energy = -693.89581534 Ry Harris-Foulkes estimate = -693.89581586 Ry estimated scf accuracy < 0.00000124 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.98E-10, avg # of iterations = 4.0 total cpu time spent up to now is 14244.9 secs total energy = -693.89581565 Ry Harris-Foulkes estimate = -693.89581580 Ry estimated scf accuracy < 0.00000044 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.45E-10, avg # of iterations = 3.0 total cpu time spent up to now is 14267.2 secs total energy = -693.89581570 Ry Harris-Foulkes estimate = -693.89581571 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.65E-11, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 8.5991 magn: 0.6248 constr: 0.0000 atom: 2 charge: 3.5105 magn: 0.0641 constr: 0.0000 atom: 3 charge: 3.5110 magn: 0.0643 constr: 0.0000 atom: 4 charge: 0.6352 magn: 0.0013 constr: 0.0000 atom: 5 charge: 0.3638 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6457 magn: 0.0017 constr: 0.0000 atom: 7 charge: 0.4287 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.3821 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4032 magn: 0.0004 constr: 0.0000 atom: 10 charge: 0.6230 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6431 magn: 0.0016 constr: 0.0000 atom: 12 charge: 0.3881 magn: -0.0001 constr: 0.0000 atom: 13 charge: 0.4260 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.3901 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6190 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.5105 magn: 0.0641 constr: 0.0000 atom: 17 charge: 3.5110 magn: 0.0643 constr: 0.0000 atom: 18 charge: 0.6352 magn: 0.0013 constr: 0.0000 atom: 19 charge: 0.3638 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6457 magn: 0.0017 constr: 0.0000 atom: 21 charge: 0.4287 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.3821 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4032 magn: 0.0004 constr: 0.0000 atom: 24 charge: 0.6230 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6431 magn: 0.0016 constr: 0.0000 atom: 26 charge: 0.3881 magn: -0.0001 constr: 0.0000 atom: 27 charge: 0.4260 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.3901 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6190 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5988 magn: 0.6248 constr: 0.0000 atom: 31 charge: 3.5091 magn: 0.0639 constr: 0.0000 atom: 32 charge: 3.5109 magn: 0.0645 constr: 0.0000 atom: 33 charge: 0.6340 magn: 0.0013 constr: 0.0000 atom: 34 charge: 0.3634 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6472 magn: 0.0017 constr: 0.0000 atom: 36 charge: 0.4293 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.3812 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4027 magn: 0.0004 constr: 0.0000 atom: 39 charge: 0.6216 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6421 magn: 0.0016 constr: 0.0000 atom: 41 charge: 0.3870 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4251 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.3883 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6196 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.5091 magn: 0.0639 constr: 0.0000 atom: 46 charge: 3.5109 magn: 0.0645 constr: 0.0000 atom: 47 charge: 0.6340 magn: 0.0013 constr: 0.0000 atom: 48 charge: 0.3634 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6472 magn: 0.0017 constr: 0.0000 atom: 50 charge: 0.4293 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.3812 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4027 magn: 0.0004 constr: 0.0000 atom: 53 charge: 0.6216 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6421 magn: 0.0016 constr: 0.0000 atom: 55 charge: 0.3870 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4251 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.3883 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6196 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 14298.3 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1570 0.3526 0.1479 ( 53262 PWs) bands (ev): -20.3338 -20.3294 -20.1831 -20.1783 -19.9470 -19.9431 -19.8619 -19.8576 -13.8840 -13.8650 -13.8064 -13.7795 -12.9036 -12.8534 -12.8342 -12.8125 -11.7469 -11.6682 -11.6455 -11.6418 -8.9049 -8.8338 -8.7482 -8.7353 -8.0438 -8.0096 -7.0397 -7.0027 -6.7129 -6.7019 -6.6773 -6.6703 -6.2113 -6.1853 -6.0944 -6.0705 -5.5872 -5.5264 -5.1668 -5.1339 -5.0912 -5.0401 -4.8078 -4.7467 -4.7172 -4.6415 -4.5138 -4.4916 -4.4461 -4.4157 -4.3063 -4.2762 -4.1937 -4.1273 -3.9351 -3.8550 -3.8152 -3.7724 -3.7604 -3.6215 -3.4903 -3.4593 -3.3707 -3.3416 -3.2661 -3.2460 -2.8991 -2.8866 -2.8504 -2.8439 -2.7086 -2.6823 -1.8173 -1.8138 -1.7402 -1.7348 -1.6014 -1.5951 -1.5548 -1.5446 -1.1882 -1.1723 -0.8714 -0.7744 -0.4243 -0.4199 0.0238 0.0305 0.4619 0.4678 k = 0.1652 0.3526-0.4277 ( 53271 PWs) bands (ev): -20.3336 -20.3295 -20.1831 -20.1783 -19.9470 -19.9431 -19.8619 -19.8576 -13.8861 -13.8632 -13.8026 -13.7831 -12.8842 -12.8714 -12.8397 -12.8095 -11.7236 -11.6817 -11.6582 -11.6385 -8.8815 -8.8368 -8.7674 -8.7384 -8.0318 -8.0191 -7.0401 -7.0037 -6.7104 -6.7055 -6.6764 -6.6697 -6.2102 -6.1801 -6.0946 -6.0784 -5.5908 -5.5199 -5.1515 -5.1393 -5.0783 -5.0689 -4.7925 -4.7661 -4.6801 -4.6338 -4.5287 -4.5184 -4.4454 -4.4168 -4.2973 -4.2393 -4.1974 -4.1764 -3.9359 -3.8832 -3.7983 -3.7838 -3.6873 -3.6591 -3.4935 -3.4488 -3.3684 -3.3484 -3.2569 -3.2555 -2.8965 -2.8830 -2.8546 -2.8510 -2.7005 -2.6832 -1.8175 -1.8153 -1.7396 -1.7361 -1.6059 -1.5951 -1.5535 -1.5436 -1.1829 -1.1789 -0.8505 -0.7918 -0.4245 -0.4163 0.0210 0.0305 0.4584 0.4697 k = 0.1611 0.3526-0.1399 ( 53240 PWs) bands (ev): -20.3337 -20.3294 -20.1832 -20.1783 -19.9469 -19.9431 -19.8619 -19.8576 -13.8920 -13.8380 -13.8323 -13.7726 -12.8981 -12.8507 -12.8355 -12.8205 -11.7269 -11.6769 -11.6558 -11.6423 -8.8817 -8.8377 -8.7571 -8.7477 -8.0486 -8.0022 -7.0576 -6.9845 -6.7136 -6.7002 -6.6807 -6.6678 -6.2044 -6.1849 -6.1055 -6.0683 -5.6161 -5.4774 -5.1953 -5.1717 -5.0673 -4.9877 -4.8368 -4.7720 -4.7153 -4.6076 -4.5169 -4.5112 -4.4259 -4.4227 -4.2937 -4.2644 -4.2132 -4.1374 -3.9365 -3.8775 -3.8071 -3.7759 -3.7290 -3.6262 -3.4865 -3.4672 -3.3655 -3.3452 -3.2668 -3.2446 -2.8984 -2.8867 -2.8518 -2.8478 -2.7031 -2.6843 -1.8182 -1.8130 -1.7413 -1.7335 -1.5985 -1.5956 -1.5559 -1.5460 -1.1876 -1.1753 -0.8407 -0.8018 -0.4239 -0.4209 0.0198 0.0359 0.4593 0.4686 k = 0.1573-1.0579 0.1480 ( 53194 PWs) bands (ev): -20.2874 -20.2829 -20.2172 -20.2129 -19.9078 -19.9036 -19.8924 -19.8885 -13.9154 -13.9147 -13.8043 -13.8033 -12.8992 -12.8988 -12.8396 -12.8389 -11.6751 -11.6736 -11.6406 -11.6391 -8.8219 -8.8209 -8.7319 -8.7303 -7.9502 -7.9493 -6.9721 -6.9705 -6.6983 -6.6959 -6.6295 -6.6282 -6.2517 -6.2503 -6.1327 -6.1316 -5.6944 -5.6921 -5.3029 -5.2978 -5.2193 -5.2187 -4.9980 -4.9971 -4.7119 -4.7098 -4.5578 -4.5564 -4.4928 -4.4922 -4.3485 -4.3472 -4.1461 -4.1447 -3.8803 -3.8796 -3.8611 -3.8598 -3.7031 -3.7026 -3.3438 -3.3420 -3.2990 -3.2980 -3.1192 -3.1180 -2.8304 -2.8284 -2.7358 -2.7354 -2.6264 -2.6244 -1.8650 -1.8636 -1.7232 -1.7211 -1.5840 -1.5818 -1.5077 -1.5063 -1.1051 -1.1031 -0.7717 -0.7713 -0.1517 -0.1501 0.0434 0.0457 0.4757 0.4779 k = 0.1654-1.0578-0.4275 ( 53170 PWs) bands (ev): -20.2874 -20.2829 -20.2172 -20.2129 -19.9078 -19.9036 -19.8924 -19.8885 -13.9156 -13.9149 -13.8042 -13.8031 -12.8975 -12.8971 -12.8414 -12.8406 -11.6734 -11.6719 -11.6423 -11.6407 -8.8203 -8.8193 -8.7334 -8.7319 -7.9520 -7.9512 -6.9669 -6.9652 -6.6987 -6.6963 -6.6291 -6.6278 -6.2431 -6.2416 -6.1464 -6.1455 -5.6868 -5.6845 -5.3076 -5.3024 -5.2423 -5.2418 -4.9897 -4.9887 -4.7004 -4.6972 -4.5690 -4.5666 -4.4750 -4.4740 -4.3071 -4.3052 -4.1958 -4.1944 -3.8886 -3.8881 -3.8618 -3.8608 -3.6892 -3.6887 -3.3445 -3.3418 -3.3067 -3.3058 -3.1182 -3.1158 -2.8315 -2.8295 -2.7081 -2.7067 -2.6499 -2.6468 -1.8659 -1.8646 -1.7232 -1.7211 -1.5844 -1.5822 -1.5063 -1.5050 -1.1047 -1.1028 -0.7727 -0.7723 -0.1498 -0.1482 0.0389 0.0412 0.4779 0.4801 k = 0.1614-1.0579-0.1397 ( 53228 PWs) bands (ev): -20.2874 -20.2829 -20.2172 -20.2129 -19.9078 -19.9036 -19.8924 -19.8885 -13.9154 -13.9147 -13.8044 -13.8034 -12.8980 -12.8976 -12.8408 -12.8401 -11.6739 -11.6724 -11.6417 -11.6402 -8.8214 -8.8204 -8.7325 -8.7310 -7.9503 -7.9494 -6.9712 -6.9695 -6.6984 -6.6960 -6.6294 -6.6281 -6.2451 -6.2435 -6.1415 -6.1403 -5.7002 -5.6980 -5.2931 -5.2881 -5.2176 -5.2169 -4.9976 -4.9966 -4.7267 -4.7244 -4.5517 -4.5494 -4.4903 -4.4894 -4.3187 -4.3172 -4.1883 -4.1870 -3.8695 -3.8686 -3.8531 -3.8520 -3.7088 -3.7078 -3.3336 -3.3315 -3.3137 -3.3132 -3.1190 -3.1177 -2.8305 -2.8285 -2.7149 -2.7144 -2.6441 -2.6418 -1.8637 -1.8623 -1.7231 -1.7211 -1.5849 -1.5828 -1.5076 -1.5063 -1.1049 -1.1029 -0.7715 -0.7711 -0.1538 -0.1522 0.0449 0.0472 0.4762 0.4784 k =-0.4795 0.3527 0.1318 ( 53219 PWs) bands (ev): -20.3336 -20.3295 -20.1831 -20.1783 -19.9470 -19.9431 -19.8619 -19.8575 -13.8858 -13.8627 -13.8031 -13.7835 -12.8909 -12.8762 -12.8312 -12.8051 -11.7031 -11.6814 -11.6679 -11.6522 -8.8970 -8.8402 -8.7488 -8.7328 -8.0318 -8.0184 -7.0412 -7.0049 -6.7086 -6.7059 -6.6782 -6.6716 -6.2051 -6.1752 -6.0963 -6.0878 -5.5898 -5.5165 -5.1679 -5.1351 -5.0863 -5.0407 -4.8188 -4.7871 -4.6891 -4.6445 -4.5064 -4.4858 -4.4306 -4.4209 -4.3061 -4.2675 -4.2195 -4.1416 -3.8860 -3.8619 -3.7986 -3.7871 -3.7144 -3.6849 -3.4903 -3.4581 -3.3722 -3.3522 -3.2554 -3.2486 -2.8956 -2.8922 -2.8498 -2.8472 -2.6969 -2.6774 -1.8167 -1.8142 -1.7399 -1.7364 -1.5985 -1.5959 -1.5509 -1.5483 -1.1831 -1.1783 -0.8581 -0.7997 -0.4268 -0.4180 0.0221 0.0323 0.4619 0.4725 k =-0.4713 0.3528-0.4438 ( 53244 PWs) bands (ev): -20.3336 -20.3295 -20.1832 -20.1783 -19.9471 -19.9430 -19.8619 -19.8575 -13.8947 -13.8359 -13.8282 -13.7763 -12.8971 -12.8666 -12.8462 -12.7926 -11.7193 -11.6966 -11.6484 -11.6409 -8.9255 -8.8198 -8.7365 -8.7354 -8.0381 -8.0119 -7.0610 -6.9885 -6.7092 -6.7050 -6.6810 -6.6687 -6.2199 -6.1600 -6.0995 -6.0836 -5.6179 -5.4624 -5.2098 -5.1609 -5.0447 -5.0407 -4.8229 -4.8111 -4.6801 -4.6063 -4.4978 -4.4932 -4.4402 -4.4392 -4.3118 -4.2532 -4.2483 -4.1002 -3.8861 -3.8616 -3.7967 -3.7946 -3.7381 -3.6710 -3.5012 -3.4417 -3.3811 -3.3489 -3.2532 -3.2501 -2.8907 -2.8873 -2.8544 -2.8499 -2.7059 -2.6682 -1.8183 -1.8142 -1.7413 -1.7353 -1.6042 -1.5993 -1.5480 -1.5439 -1.1834 -1.1751 -0.8890 -0.7717 -0.4278 -0.4139 0.0165 0.0356 0.4568 0.4776 k =-0.4792-1.0578 0.1319 ( 53184 PWs) bands (ev): -20.2874 -20.2829 -20.2172 -20.2129 -19.9078 -19.9036 -19.8924 -19.8885 -13.9168 -13.9161 -13.8029 -13.8018 -12.8913 -12.8909 -12.8479 -12.8472 -11.6632 -11.6618 -11.6520 -11.6507 -8.8029 -8.8019 -8.7519 -8.7504 -7.9532 -7.9523 -6.9669 -6.9653 -6.6962 -6.6938 -6.6293 -6.6280 -6.2542 -6.2525 -6.1298 -6.1288 -5.6920 -5.6897 -5.3085 -5.3045 -5.2109 -5.2094 -5.0243 -5.0231 -4.6645 -4.6617 -4.5929 -4.5904 -4.4941 -4.4935 -4.3012 -4.2994 -4.1994 -4.1982 -3.8904 -3.8900 -3.8611 -3.8599 -3.6944 -3.6933 -3.3240 -3.3217 -3.2895 -3.2887 -3.1333 -3.1331 -2.8308 -2.8288 -2.7177 -2.7166 -2.6521 -2.6488 -1.8634 -1.8621 -1.7224 -1.7203 -1.5859 -1.5837 -1.5084 -1.5070 -1.1044 -1.1024 -0.7642 -0.7638 -0.1509 -0.1493 0.0450 0.0473 0.4712 0.4734 k =-0.4710-1.0577-0.4436 ( 53192 PWs) bands (ev): -20.2874 -20.2829 -20.2172 -20.2129 -19.9078 -19.9036 -19.8924 -19.8885 -13.9171 -13.9164 -13.8026 -13.8015 -12.8920 -12.8919 -12.8469 -12.8464 -11.6646 -11.6637 -11.6502 -11.6494 -8.8020 -8.8009 -8.7526 -8.7511 -7.9550 -7.9542 -6.9620 -6.9603 -6.6966 -6.6942 -6.6289 -6.6277 -6.2581 -6.2568 -6.1260 -6.1255 -5.6942 -5.6916 -5.3027 -5.2987 -5.2407 -5.2400 -4.9916 -4.9903 -4.6909 -4.6877 -4.5816 -4.5786 -4.4807 -4.4805 -4.3333 -4.3318 -4.1564 -4.1549 -3.9218 -3.9215 -3.8580 -3.8560 -3.6839 -3.6835 -3.3367 -3.3350 -3.2780 -3.2769 -3.1276 -3.1274 -2.8314 -2.8295 -2.7356 -2.7351 -2.6363 -2.6335 -1.8647 -1.8634 -1.7232 -1.7211 -1.5882 -1.5860 -1.5049 -1.5036 -1.1049 -1.1030 -0.7639 -0.7635 -0.1513 -0.1496 0.0432 0.0455 0.4718 0.4740 k =-0.1571 0.3527-0.1480 ( 53262 PWs) bands (ev): -20.3338 -20.3293 -20.1831 -20.1784 -19.9470 -19.9431 -19.8619 -19.8575 -13.8840 -13.8650 -13.8062 -13.7796 -12.9035 -12.8537 -12.8341 -12.8125 -11.7469 -11.6680 -11.6459 -11.6416 -8.9046 -8.8343 -8.7492 -8.7342 -8.0439 -8.0094 -7.0396 -7.0029 -6.7126 -6.7021 -6.6769 -6.6707 -6.2122 -6.1843 -6.0943 -6.0706 -5.5866 -5.5271 -5.1671 -5.1317 -5.0928 -5.0401 -4.8084 -4.7462 -4.7174 -4.6410 -4.5153 -4.4895 -4.4458 -4.4170 -4.3067 -4.2752 -4.1946 -4.1269 -3.9345 -3.8548 -3.8154 -3.7728 -3.7601 -3.6219 -3.4910 -3.4585 -3.3720 -3.3407 -3.2660 -3.2460 -2.8986 -2.8861 -2.8526 -2.8428 -2.7087 -2.6819 -1.8180 -1.8131 -1.7398 -1.7352 -1.5997 -1.5972 -1.5541 -1.5449 -1.1883 -1.1722 -0.8715 -0.7743 -0.4242 -0.4201 0.0233 0.0310 0.4595 0.4702 k =-0.1653 0.3526 0.4276 ( 53271 PWs) bands (ev): -20.3336 -20.3295 -20.1831 -20.1783 -19.9470 -19.9431 -19.8619 -19.8576 -13.8863 -13.8629 -13.8028 -13.7830 -12.8842 -12.8715 -12.8399 -12.8094 -11.7237 -11.6812 -11.6587 -11.6383 -8.8812 -8.8370 -8.7689 -8.7372 -8.0323 -8.0186 -7.0399 -7.0040 -6.7087 -6.7073 -6.6761 -6.6700 -6.2108 -6.1796 -6.0936 -6.0794 -5.5915 -5.5192 -5.1507 -5.1399 -5.0779 -5.0689 -4.7930 -4.7658 -4.6788 -4.6354 -4.5306 -4.5179 -4.4432 -4.4179 -4.2969 -4.2385 -4.1986 -4.1762 -3.9356 -3.8828 -3.8003 -3.7819 -3.6867 -3.6600 -3.4951 -3.4473 -3.3696 -3.3475 -3.2590 -3.2533 -2.8942 -2.8851 -2.8540 -2.8519 -2.7010 -2.6823 -1.8186 -1.8143 -1.7397 -1.7360 -1.6039 -1.5978 -1.5517 -1.5448 -1.1838 -1.1779 -0.8506 -0.7916 -0.4239 -0.4170 0.0202 0.0313 0.4570 0.4710 k =-0.1612 0.3526 0.1398 ( 53240 PWs) bands (ev): -20.3338 -20.3294 -20.1831 -20.1783 -19.9469 -19.9431 -19.8619 -19.8575 -13.8921 -13.8380 -13.8323 -13.7727 -12.8981 -12.8509 -12.8355 -12.8204 -11.7268 -11.6773 -11.6551 -11.6427 -8.8809 -8.8388 -8.7574 -8.7472 -8.0486 -8.0021 -7.0575 -6.9847 -6.7131 -6.7008 -6.6806 -6.6678 -6.2049 -6.1845 -6.1053 -6.0684 -5.6161 -5.4775 -5.1954 -5.1709 -5.0671 -4.9886 -4.8372 -4.7711 -4.7151 -4.6072 -4.5170 -4.5140 -4.4250 -4.4211 -4.2937 -4.2648 -4.2136 -4.1370 -3.9362 -3.8771 -3.8079 -3.7747 -3.7302 -3.6259 -3.4885 -3.4655 -3.3679 -3.3431 -3.2658 -3.2453 -2.8983 -2.8862 -2.8541 -2.8463 -2.7035 -2.6837 -1.8187 -1.8126 -1.7412 -1.7336 -1.5982 -1.5959 -1.5557 -1.5462 -1.1880 -1.1749 -0.8405 -0.8019 -0.4247 -0.4202 0.0200 0.0358 0.4583 0.4696 k = 0.4793 0.3525-0.1318 ( 53219 PWs) bands (ev): -20.3336 -20.3295 -20.1831 -20.1783 -19.9470 -19.9431 -19.8619 -19.8575 -13.8860 -13.8625 -13.8035 -13.7833 -12.8909 -12.8762 -12.8311 -12.8052 -11.7030 -11.6816 -11.6677 -11.6523 -8.8968 -8.8406 -8.7474 -8.7339 -8.0318 -8.0185 -7.0413 -7.0047 -6.7090 -6.7056 -6.6778 -6.6719 -6.2054 -6.1749 -6.0963 -6.0878 -5.5904 -5.5159 -5.1665 -5.1380 -5.0848 -5.0407 -4.8206 -4.7854 -4.6885 -4.6455 -4.5077 -4.4825 -4.4323 -4.4205 -4.3066 -4.2673 -4.2198 -4.1414 -3.8857 -3.8620 -3.7968 -3.7888 -3.7149 -3.6848 -3.4898 -3.4589 -3.3705 -3.3537 -3.2531 -3.2509 -2.8972 -2.8902 -2.8520 -2.8454 -2.6966 -2.6777 -1.8173 -1.8136 -1.7399 -1.7364 -1.5991 -1.5952 -1.5512 -1.5481 -1.1826 -1.1788 -0.8581 -0.7997 -0.4260 -0.4189 0.0211 0.0333 0.4614 0.4731 ------ SPIN DOWN ---------- k = 0.1570 0.3526 0.1479 ( 53262 PWs) bands (ev): -20.2190 -20.2146 -20.0699 -20.0652 -19.8273 -19.8233 -19.7364 -19.7321 -13.8551 -13.8364 -13.7780 -13.7510 -12.8727 -12.8236 -12.8009 -12.7803 -11.7312 -11.6522 -11.6294 -11.6254 -8.8834 -8.8103 -8.7130 -8.6997 -7.9350 -7.8997 -6.9639 -6.9254 -6.6009 -6.5923 -6.2980 -6.2825 -6.1678 -6.1401 -6.0572 -6.0357 -5.5709 -5.5099 -5.1472 -5.1162 -5.0792 -5.0208 -4.7898 -4.7269 -4.6691 -4.6084 -4.4256 -4.4061 -4.3934 -4.3635 -4.2793 -4.2567 -4.1745 -4.1117 -3.7917 -3.7702 -3.7293 -3.7229 -3.6960 -3.5834 -3.4287 -3.3876 -3.3329 -3.3022 -3.1426 -3.1093 -2.8488 -2.8296 -2.5816 -2.5751 -1.4465 -1.4364 -1.3778 -1.3710 -1.3544 -1.3420 -1.2939 -1.2904 -1.1016 -1.0975 -0.8878 -0.8793 -0.6600 -0.5673 -0.3096 -0.3052 0.1399 0.1463 2.1148 2.1179 k = 0.1652 0.3526-0.4277 ( 53271 PWs) bands (ev): -20.2188 -20.2147 -20.0699 -20.0651 -19.8272 -19.8234 -19.7364 -19.7321 -13.8573 -13.8344 -13.7741 -13.7547 -12.8545 -12.8391 -12.8078 -12.7772 -11.7077 -11.6654 -11.6422 -11.6222 -8.8610 -8.8155 -8.7297 -8.7019 -7.9228 -7.9094 -6.9644 -6.9263 -6.5991 -6.5950 -6.2942 -6.2844 -6.1640 -6.1362 -6.0585 -6.0443 -5.5746 -5.5030 -5.1379 -5.1193 -5.0591 -5.0542 -4.7696 -4.7519 -4.6393 -4.6010 -4.4405 -4.4324 -4.3831 -4.3558 -4.2776 -4.2226 -4.1844 -4.1622 -3.7950 -3.7503 -3.7403 -3.7251 -3.6497 -3.6084 -3.4369 -3.3947 -3.3232 -3.2989 -3.1310 -3.1220 -2.8437 -2.8324 -2.5797 -2.5774 -1.4438 -1.4382 -1.3757 -1.3746 -1.3514 -1.3467 -1.2957 -1.2902 -1.1016 -1.0963 -0.8860 -0.8828 -0.6406 -0.5836 -0.3107 -0.3030 0.1375 0.1467 2.1107 2.1212 k = 0.1611 0.3526-0.1399 ( 53240 PWs) bands (ev): -20.2190 -20.2146 -20.0699 -20.0651 -19.8272 -19.8234 -19.7365 -19.7321 -13.8631 -13.8090 -13.8042 -13.7442 -12.8673 -12.8191 -12.8055 -12.7867 -11.7110 -11.6607 -11.6398 -11.6260 -8.8601 -8.8172 -8.7201 -8.7107 -7.9402 -7.8919 -6.9827 -6.9063 -6.6021 -6.5906 -6.3044 -6.2792 -6.1559 -6.1373 -6.0712 -6.0356 -5.6002 -5.4608 -5.1800 -5.1476 -5.0551 -4.9701 -4.8212 -4.7508 -4.6681 -4.5773 -4.4385 -4.4133 -4.3738 -4.3608 -4.2756 -4.2434 -4.1954 -4.1260 -3.7857 -3.7690 -3.7440 -3.7202 -3.6644 -3.5975 -3.4232 -3.4035 -3.3260 -3.3026 -3.1382 -3.1136 -2.8460 -2.8312 -2.5818 -2.5758 -1.4458 -1.4352 -1.3777 -1.3720 -1.3546 -1.3406 -1.2955 -1.2904 -1.1009 -1.0985 -0.8880 -0.8811 -0.6303 -0.5945 -0.3089 -0.3063 0.1353 0.1511 2.1119 2.1200 k = 0.1573-1.0579 0.1480 ( 53194 PWs) bands (ev): -20.1714 -20.1669 -20.1047 -20.1005 -19.7874 -19.7832 -19.7673 -19.7634 -13.8873 -13.8866 -13.7763 -13.7753 -12.8709 -12.8705 -12.8054 -12.8047 -11.6592 -11.6578 -11.6242 -11.6227 -8.8019 -8.8009 -8.6950 -8.6935 -7.8379 -7.8372 -6.8932 -6.8917 -6.5465 -6.5452 -6.2795 -6.2773 -6.2088 -6.2074 -6.0983 -6.0974 -5.6802 -5.6780 -5.2861 -5.2810 -5.1972 -5.1963 -4.9739 -4.9730 -4.6722 -4.6697 -4.4579 -4.4561 -4.4439 -4.4430 -4.3355 -4.3343 -4.1340 -4.1327 -3.8211 -3.8190 -3.7496 -3.7492 -3.6428 -3.6421 -3.3053 -3.3050 -3.2402 -3.2377 -3.0061 -3.0050 -2.6138 -2.6102 -2.5500 -2.5479 -1.4325 -1.4316 -1.4164 -1.4152 -1.3222 -1.3207 -1.2832 -1.2823 -1.0812 -1.0786 -0.7190 -0.7165 -0.5646 -0.5641 -0.1205 -0.1189 0.1945 0.1971 2.1187 2.1219 k = 0.1654-1.0578-0.4275 ( 53170 PWs) bands (ev): -20.1714 -20.1669 -20.1047 -20.1005 -19.7874 -19.7832 -19.7673 -19.7634 -13.8874 -13.8867 -13.7762 -13.7752 -12.8692 -12.8689 -12.8071 -12.8064 -11.6575 -11.6560 -11.6259 -11.6244 -8.8003 -8.7993 -8.6964 -8.6950 -7.8399 -7.8391 -6.8877 -6.8861 -6.5460 -6.5448 -6.2800 -6.2777 -6.1987 -6.1972 -6.1141 -6.1132 -5.6743 -5.6720 -5.2910 -5.2860 -5.2147 -5.2146 -4.9658 -4.9649 -4.6692 -4.6661 -4.4675 -4.4652 -4.4210 -4.4198 -4.2937 -4.2919 -4.1853 -4.1840 -3.8254 -3.8234 -3.7308 -3.7297 -3.6543 -3.6537 -3.2982 -3.2975 -3.2548 -3.2521 -2.9992 -2.9972 -2.6138 -2.6102 -2.5501 -2.5481 -1.4499 -1.4490 -1.3986 -1.3976 -1.3230 -1.3215 -1.2830 -1.2821 -1.0809 -1.0783 -0.7185 -0.7159 -0.5655 -0.5651 -0.1189 -0.1173 0.1922 0.1948 2.1194 2.1226 k = 0.1614-1.0579-0.1397 ( 53228 PWs) bands (ev): -20.1714 -20.1669 -20.1047 -20.1005 -19.7874 -19.7832 -19.7673 -19.7634 -13.8872 -13.8865 -13.7764 -13.7754 -12.8697 -12.8694 -12.8065 -12.8059 -11.6581 -11.6566 -11.6254 -11.6238 -8.8014 -8.8005 -8.6955 -8.6940 -7.8380 -7.8373 -6.8921 -6.8906 -6.5464 -6.5452 -6.2794 -6.2772 -6.2007 -6.1990 -6.1089 -6.1077 -5.6865 -5.6843 -5.2759 -5.2709 -5.1973 -5.1965 -4.9717 -4.9707 -4.6818 -4.6793 -4.4704 -4.4684 -4.4266 -4.4253 -4.3058 -4.3043 -4.1767 -4.1755 -3.8195 -3.8175 -3.7147 -3.7139 -3.6670 -3.6664 -3.3006 -3.3001 -3.2478 -3.2449 -3.0037 -3.0027 -2.6136 -2.6100 -2.5497 -2.5477 -1.4418 -1.4409 -1.4051 -1.4041 -1.3245 -1.3231 -1.2831 -1.2823 -1.0811 -1.0786 -0.7190 -0.7165 -0.5638 -0.5634 -0.1216 -0.1200 0.1950 0.1976 2.1193 2.1225 k =-0.4795 0.3527 0.1318 ( 53219 PWs) bands (ev): -20.2188 -20.2147 -20.0699 -20.0652 -19.8272 -19.8234 -19.7364 -19.7321 -13.8571 -13.8339 -13.7746 -13.7551 -12.8610 -12.8446 -12.7989 -12.7726 -11.6869 -11.6656 -11.6515 -11.6362 -8.8753 -8.8194 -8.7111 -8.6968 -7.9230 -7.9089 -6.9654 -6.9274 -6.5987 -6.5948 -6.2959 -6.2878 -6.1598 -6.1302 -6.0609 -6.0536 -5.5733 -5.4992 -5.1536 -5.1170 -5.0646 -5.0230 -4.7895 -4.7711 -4.6488 -4.6069 -4.4222 -4.3998 -4.3746 -4.3639 -4.2857 -4.2476 -4.2042 -4.1280 -3.7624 -3.7409 -3.7213 -3.7037 -3.6675 -3.6507 -3.4318 -3.4012 -3.3327 -3.3127 -3.1269 -3.1194 -2.8415 -2.8359 -2.5779 -2.5759 -1.4374 -1.4365 -1.3785 -1.3758 -1.3465 -1.3435 -1.2959 -1.2902 -1.1012 -1.0960 -0.8860 -0.8818 -0.6475 -0.5918 -0.3114 -0.3036 0.1391 0.1483 2.1108 2.1218 k =-0.4713 0.3528-0.4438 ( 53244 PWs) bands (ev): -20.2188 -20.2147 -20.0700 -20.0651 -19.8274 -19.8232 -19.7364 -19.7321 -13.8660 -13.8068 -13.8000 -13.7480 -12.8679 -12.8331 -12.8150 -12.7601 -11.7032 -11.6810 -11.6319 -11.6247 -8.9037 -8.7984 -8.7001 -8.6988 -7.9295 -7.9019 -6.9862 -6.9102 -6.6005 -6.5937 -6.2988 -6.2840 -6.1728 -6.1142 -6.0646 -6.0509 -5.6019 -5.4448 -5.1952 -5.1395 -5.0306 -5.0194 -4.7976 -4.7868 -4.6434 -4.5774 -4.4108 -4.3927 -4.3884 -4.3866 -4.2873 -4.2386 -4.2332 -4.0845 -3.7603 -3.7575 -3.7273 -3.7234 -3.6591 -3.6360 -3.4427 -3.3859 -3.3388 -3.3076 -3.1309 -3.1159 -2.8436 -2.8332 -2.5780 -2.5753 -1.4392 -1.4380 -1.3775 -1.3749 -1.3496 -1.3450 -1.2975 -1.2866 -1.1031 -1.0928 -0.8864 -0.8809 -0.6754 -0.5642 -0.3130 -0.3011 0.1337 0.1522 2.1056 2.1275 k =-0.4792-1.0578 0.1319 ( 53184 PWs) bands (ev): -20.1714 -20.1669 -20.1047 -20.1004 -19.7874 -19.7832 -19.7673 -19.7634 -13.8887 -13.8880 -13.7749 -13.7739 -12.8629 -12.8625 -12.8137 -12.8131 -11.6472 -11.6459 -11.6358 -11.6345 -8.7830 -8.7820 -8.7149 -8.7134 -7.8409 -7.8402 -6.8882 -6.8867 -6.5462 -6.5450 -6.2746 -6.2724 -6.2096 -6.2081 -6.0973 -6.0963 -5.6792 -5.6769 -5.2926 -5.2886 -5.1911 -5.1894 -5.0002 -4.9990 -4.6328 -4.6301 -4.4975 -4.4950 -4.4314 -4.4306 -4.2841 -4.2826 -4.1875 -4.1863 -3.8257 -3.8235 -3.7436 -3.7430 -3.6591 -3.6580 -3.2803 -3.2797 -3.2268 -3.2241 -3.0197 -3.0195 -2.6140 -2.6103 -2.5493 -2.5473 -1.4376 -1.4366 -1.4159 -1.4149 -1.3251 -1.3236 -1.2831 -1.2822 -1.0818 -1.0792 -0.7184 -0.7158 -0.5580 -0.5576 -0.1196 -0.1181 0.1950 0.1975 2.1184 2.1216 k =-0.4710-1.0577-0.4436 ( 53192 PWs) bands (ev): -20.1714 -20.1669 -20.1047 -20.1004 -19.7874 -19.7832 -19.7673 -19.7634 -13.8889 -13.8883 -13.7746 -13.7736 -12.8636 -12.8634 -12.8129 -12.8124 -11.6486 -11.6478 -11.6339 -11.6331 -8.7820 -8.7810 -8.7157 -8.7142 -7.8428 -7.8421 -6.8829 -6.8813 -6.5460 -6.5448 -6.2754 -6.2731 -6.2149 -6.2137 -6.0923 -6.0918 -5.6814 -5.6788 -5.2875 -5.2836 -5.2207 -5.2201 -4.9646 -4.9635 -4.6571 -4.6541 -4.4828 -4.4796 -4.4256 -4.4256 -4.3191 -4.3179 -4.1446 -4.1431 -3.8248 -3.8230 -3.7763 -3.7762 -3.6402 -3.6397 -3.2898 -3.2894 -3.2195 -3.2174 -3.0172 -3.0170 -2.6167 -2.6132 -2.5473 -2.5455 -1.4296 -1.4287 -1.4259 -1.4246 -1.3223 -1.3208 -1.2844 -1.2835 -1.0819 -1.0793 -0.7186 -0.7161 -0.5571 -0.5567 -0.1193 -0.1178 0.1933 0.1958 2.1180 2.1212 k =-0.1571 0.3527-0.1480 ( 53262 PWs) bands (ev): -20.2190 -20.2146 -20.0699 -20.0652 -19.8273 -19.8233 -19.7365 -19.7321 -13.8551 -13.8364 -13.7778 -13.7512 -12.8726 -12.8239 -12.8007 -12.7803 -11.7312 -11.6520 -11.6297 -11.6252 -8.8831 -8.8107 -8.7141 -8.6985 -7.9351 -7.8995 -6.9638 -6.9255 -6.6006 -6.5925 -6.2980 -6.2825 -6.1688 -6.1392 -6.0572 -6.0358 -5.5703 -5.5106 -5.1476 -5.1136 -5.0811 -5.0208 -4.7903 -4.7264 -4.6693 -4.6080 -4.4271 -4.4054 -4.3916 -4.3645 -4.2795 -4.2560 -4.1753 -4.1114 -3.7920 -3.7700 -3.7292 -3.7230 -3.6958 -3.5834 -3.4296 -3.3867 -3.3345 -3.3011 -3.1428 -3.1090 -2.8480 -2.8304 -2.5822 -2.5746 -1.4471 -1.4359 -1.3781 -1.3708 -1.3537 -1.3424 -1.2929 -1.2913 -1.1024 -1.0968 -0.8878 -0.8793 -0.6601 -0.5671 -0.3092 -0.3057 0.1396 0.1466 2.1121 2.1207 k =-0.1653 0.3526 0.4276 ( 53271 PWs) bands (ev): -20.2188 -20.2147 -20.0699 -20.0651 -19.8272 -19.8234 -19.7364 -19.7321 -13.8576 -13.8341 -13.7743 -13.7546 -12.8544 -12.8392 -12.8079 -12.7770 -11.7078 -11.6650 -11.6426 -11.6221 -8.8606 -8.8157 -8.7311 -8.7006 -7.9233 -7.9089 -6.9642 -6.9265 -6.5987 -6.5954 -6.2930 -6.2857 -6.1644 -6.1357 -6.0575 -6.0452 -5.5753 -5.5024 -5.1372 -5.1200 -5.0588 -5.0540 -4.7703 -4.7514 -4.6381 -4.6025 -4.4438 -4.4312 -4.3798 -4.3575 -4.2770 -4.2218 -4.1856 -4.1621 -3.7953 -3.7518 -3.7390 -3.7246 -3.6491 -3.6087 -3.4382 -3.3934 -3.3257 -3.2969 -3.1314 -3.1216 -2.8421 -2.8340 -2.5802 -2.5770 -1.4446 -1.4377 -1.3771 -1.3731 -1.3499 -1.3480 -1.2959 -1.2901 -1.1020 -1.0959 -0.8873 -0.8815 -0.6406 -0.5835 -0.3098 -0.3040 0.1372 0.1470 2.1099 2.1220 k =-0.1612 0.3526 0.1398 ( 53240 PWs) bands (ev): -20.2190 -20.2146 -20.0699 -20.0651 -19.8272 -19.8234 -19.7365 -19.7321 -13.8632 -13.8090 -13.8042 -13.7443 -12.8672 -12.8193 -12.8055 -12.7865 -11.7109 -11.6610 -11.6391 -11.6264 -8.8593 -8.8181 -8.7207 -8.7100 -7.9402 -7.8918 -6.9826 -6.9065 -6.6021 -6.5906 -6.3036 -6.2802 -6.1559 -6.1371 -6.0710 -6.0358 -5.6002 -5.4609 -5.1800 -5.1468 -5.0549 -4.9710 -4.8217 -4.7500 -4.6678 -4.5772 -4.4410 -4.4139 -4.3743 -4.3574 -4.2751 -4.2444 -4.1957 -4.1257 -3.7856 -3.7695 -3.7446 -3.7194 -3.6644 -3.5971 -3.4246 -3.4023 -3.3284 -3.3002 -3.1382 -3.1136 -2.8444 -2.8327 -2.5822 -2.5755 -1.4463 -1.4347 -1.3774 -1.3724 -1.3538 -1.3411 -1.2948 -1.2911 -1.1015 -1.0979 -0.8887 -0.8803 -0.6302 -0.5945 -0.3094 -0.3059 0.1355 0.1509 2.1114 2.1205 k = 0.4793 0.3525-0.1318 ( 53219 PWs) bands (ev): -20.2188 -20.2147 -20.0699 -20.0652 -19.8272 -19.8234 -19.7364 -19.7321 -13.8572 -13.8337 -13.7749 -13.7549 -12.8610 -12.8446 -12.7988 -12.7727 -11.6868 -11.6658 -11.6514 -11.6363 -8.8751 -8.8198 -8.7098 -8.6979 -7.9229 -7.9090 -6.9655 -6.9272 -6.5985 -6.5950 -6.2970 -6.2866 -6.1604 -6.1297 -6.0612 -6.0533 -5.5739 -5.4985 -5.1523 -5.1199 -5.0633 -5.0228 -4.7911 -4.7695 -4.6482 -4.6079 -4.4225 -4.3976 -4.3772 -4.3622 -4.2865 -4.2472 -4.2046 -4.1279 -3.7603 -3.7428 -3.7212 -3.7045 -3.6669 -3.6507 -3.4316 -3.4015 -3.3308 -3.3144 -3.1274 -3.1189 -2.8414 -2.8360 -2.5785 -2.5753 -1.4380 -1.4359 -1.3777 -1.3767 -1.3467 -1.3432 -1.2956 -1.2906 -1.1017 -1.0955 -0.8850 -0.8828 -0.6476 -0.5917 -0.3103 -0.3047 0.1385 0.1489 2.1102 2.1224 highest occupied, lowest unoccupied level (ev): 0.4801 2.1056 ! total energy = -693.89581571 Ry Harris-Foulkes estimate = -693.89581571 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -787.87266468 Ry hartree contribution = 463.94910426 Ry xc contribution = -174.37444059 Ry ewald contribution = -195.59781470 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00021501 0.00014096 -0.00017688 atom 3 type 3 force = -0.00035530 0.00003190 0.00038948 atom 4 type 2 force = 0.00005951 -0.00093978 0.00013951 atom 5 type 4 force = 0.00003825 0.00033950 0.00067530 atom 6 type 2 force = -0.00016134 -0.00001049 -0.00041803 atom 7 type 4 force = -0.00000507 -0.00008829 0.00001088 atom 8 type 4 force = -0.00057613 -0.00049366 0.00036947 atom 9 type 4 force = -0.00014227 0.00042711 -0.00065740 atom 10 type 2 force = -0.00018056 -0.00062920 0.00034864 atom 11 type 2 force = -0.00025486 0.00010165 0.00000927 atom 12 type 4 force = 0.00016735 -0.00020016 -0.00014673 atom 13 type 4 force = -0.00001511 -0.00008841 -0.00000669 atom 14 type 4 force = -0.00008973 0.00024390 -0.00044052 atom 15 type 2 force = 0.00009389 -0.00022591 0.00019528 atom 16 type 3 force = -0.00021501 -0.00014096 0.00017688 atom 17 type 3 force = 0.00035530 -0.00003190 -0.00038948 atom 18 type 2 force = -0.00005951 0.00093978 -0.00013951 atom 19 type 4 force = -0.00003825 -0.00033950 -0.00067530 atom 20 type 2 force = 0.00016134 0.00001049 0.00041803 atom 21 type 4 force = 0.00000507 0.00008829 -0.00001088 atom 22 type 4 force = 0.00057613 0.00049366 -0.00036947 atom 23 type 4 force = 0.00014227 -0.00042711 0.00065740 atom 24 type 2 force = 0.00018056 0.00062920 -0.00034864 atom 25 type 2 force = 0.00025486 -0.00010165 -0.00000927 atom 26 type 4 force = -0.00016735 0.00020016 0.00014673 atom 27 type 4 force = 0.00001511 0.00008841 0.00000669 atom 28 type 4 force = 0.00008973 -0.00024390 0.00044052 atom 29 type 2 force = -0.00009389 0.00022591 -0.00019528 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = -0.00030437 -0.00032743 -0.00015653 atom 32 type 3 force = 0.00006401 -0.00001799 -0.00069031 atom 33 type 2 force = 0.00034785 -0.00045844 0.00008586 atom 34 type 4 force = -0.00022262 -0.00003758 -0.00074332 atom 35 type 2 force = 0.00034356 0.00007575 0.00031734 atom 36 type 4 force = 0.00000466 -0.00012593 0.00005100 atom 37 type 4 force = 0.00062016 -0.00054714 -0.00026196 atom 38 type 4 force = 0.00014397 0.00036753 0.00061202 atom 39 type 2 force = 0.00023666 -0.00021901 -0.00019009 atom 40 type 2 force = 0.00013537 0.00015930 -0.00006742 atom 41 type 4 force = -0.00008442 -0.00015010 0.00016730 atom 42 type 4 force = -0.00007480 -0.00011418 -0.00000689 atom 43 type 4 force = 0.00010479 0.00033136 0.00043024 atom 44 type 2 force = -0.00035647 -0.00001571 -0.00005999 atom 45 type 3 force = 0.00030437 0.00032743 0.00015653 atom 46 type 3 force = -0.00006401 0.00001799 0.00069031 atom 47 type 2 force = -0.00034785 0.00045844 -0.00008586 atom 48 type 4 force = 0.00022262 0.00003758 0.00074332 atom 49 type 2 force = -0.00034356 -0.00007575 -0.00031734 atom 50 type 4 force = -0.00000466 0.00012593 -0.00005100 atom 51 type 4 force = -0.00062016 0.00054714 0.00026196 atom 52 type 4 force = -0.00014397 -0.00036753 -0.00061202 atom 53 type 2 force = -0.00023666 0.00021901 0.00019009 atom 54 type 2 force = -0.00013537 -0.00015930 0.00006742 atom 55 type 4 force = 0.00008442 0.00015010 -0.00016730 atom 56 type 4 force = 0.00007480 0.00011418 0.00000689 atom 57 type 4 force = -0.00010479 -0.00033136 -0.00043024 atom 58 type 2 force = 0.00035647 0.00001571 0.00005999 Total force = 0.004091 Total SCF correction = 0.000084 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.18 -0.00000286 0.00000030 0.00000295 -0.42 0.04 0.43 0.00000030 0.00000025 0.00000024 0.04 0.04 0.04 0.00000295 0.00000024 -0.00000110 0.43 0.04 -0.16 number of scf cycles = 41 number of bfgs steps = 40 enthalpy old = -693.8957816617 Ry enthalpy new = -693.8958157074 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0143427543 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 4247.07563 a.u.^3 ( 629.35167 Ang^3 ) density = 1.38131 g/cm^3 CELL_PARAMETERS (angstrom) 10.798109809 0.002567308 0.147371585 0.001203711 4.880353104 0.000477390 -0.308240637 0.000945120 11.938270682 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.770717602 0.982517143 12.019678219 O 0.437174610 0.951701212 10.370827916 C 9.348073314 2.400595685 10.164075951 H 8.973992536 3.207995054 9.536840834 C 0.654934686 2.570377195 8.649157264 H 1.346462534 1.855076453 8.190360007 H 1.253326121 3.379237209 9.096023010 H 0.011570171 3.019174855 7.884196849 C 8.503787929 1.942553233 11.193217606 C 7.178402070 2.631799905 11.416838247 H 7.629528195 3.408578024 0.244492084 H 6.439902960 1.914701669 11.793793992 H 6.809853712 3.117669374 10.506253841 C -0.155988967 1.912868170 9.739487509 O 1.720355280 3.901348389 0.066441438 O 10.053898272 3.932164319 1.715291752 C 1.142999568 2.483269846 1.922043717 H 1.517080346 1.675870477 2.549278824 C 9.836138196 2.313488336 3.436962393 H 9.144610348 3.028789079 3.895759661 H 9.237746761 1.504628323 2.990096647 H 10.479502721 1.864690676 4.201922819 C 1.987284953 2.941312298 0.892902051 C 3.312670813 2.252065626 0.669281410 H 2.861544687 1.475287508 11.841627584 H 4.051169922 2.969163862 0.292325676 H 3.681219171 1.766196158 1.579865816 C 10.647061850 2.970997361 2.346632158 Cu 5.245536446 2.441932766 6.043059829 O 6.961839870 3.424309494 6.105362353 O 4.505312261 3.385038651 7.618301723 C 6.387472114 -0.042365896 7.965400503 H 6.761237599 0.766300497 8.590502639 C 4.281386722 0.130924958 9.331496118 H 3.589159645 4.297857136 9.790983785 H 3.685192908 0.938602760 8.879394955 H 4.922196384 0.582483900 10.096976844 C 7.231357668 4.381356169 6.934819483 C 8.555997100 0.189291025 6.710772094 H 8.414077435 0.967068062 5.944787955 H 9.295377563 4.351830325 6.334625596 H 8.925014399 0.674193383 7.621711091 C 5.095734152 4.350383445 8.245517038 O 3.529233023 1.459556037 5.980757304 O 5.985760621 1.498826881 4.467817945 C 4.103600768 4.926231427 4.120719154 H 3.729835284 4.117565034 3.495617018 C 6.209686171 4.752940573 2.754623550 H 6.901913237 0.586008395 2.295135873 H 6.805879974 3.945262771 3.206724703 H 5.568876498 4.301381631 1.989142824 C 3.259715215 0.502509362 5.151300185 C 1.935075782 4.694574507 5.375347563 H 2.076995447 3.916797469 6.141331702 H 1.195695319 0.532035207 5.751494072 H 1.566058484 4.209672149 4.464408577 C 5.395338741 0.533482086 3.840602630 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.10127, renormalised to 178.00000 total cpu time spent up to now is 14318.7 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 total cpu time spent up to now is 14360.9 secs total energy = -693.89498783 Ry Harris-Foulkes estimate = -693.49680611 Ry estimated scf accuracy < 0.00086240 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.84E-07, avg # of iterations = 4.6 total cpu time spent up to now is 14403.0 secs total energy = -693.89543788 Ry Harris-Foulkes estimate = -693.89695174 Ry estimated scf accuracy < 0.00473489 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.84E-07, avg # of iterations = 4.0 total cpu time spent up to now is 14432.5 secs total energy = -693.89586350 Ry Harris-Foulkes estimate = -693.89592753 Ry estimated scf accuracy < 0.00028670 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.61E-07, avg # of iterations = 2.0 total cpu time spent up to now is 14450.8 secs total energy = -693.89581643 Ry Harris-Foulkes estimate = -693.89587793 Ry estimated scf accuracy < 0.00013791 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.75E-08, avg # of iterations = 3.8 total cpu time spent up to now is 14478.1 secs total energy = -693.89585275 Ry Harris-Foulkes estimate = -693.89585460 Ry estimated scf accuracy < 0.00000630 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.54E-09, avg # of iterations = 2.4 total cpu time spent up to now is 14501.3 secs total energy = -693.89585331 Ry Harris-Foulkes estimate = -693.89585383 Ry estimated scf accuracy < 0.00000167 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.36E-10, avg # of iterations = 3.3 total cpu time spent up to now is 14523.3 secs total energy = -693.89585337 Ry Harris-Foulkes estimate = -693.89585347 Ry estimated scf accuracy < 0.00000029 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.60E-10, avg # of iterations = 3.3 Magnetic moment per site: atom: 1 charge: 8.6000 magn: 0.6248 constr: 0.0000 atom: 2 charge: 3.5119 magn: 0.0641 constr: 0.0000 atom: 3 charge: 3.5123 magn: 0.0644 constr: 0.0000 atom: 4 charge: 0.6348 magn: 0.0013 constr: 0.0000 atom: 5 charge: 0.3629 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6456 magn: 0.0017 constr: 0.0000 atom: 7 charge: 0.4288 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.3805 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4033 magn: 0.0004 constr: 0.0000 atom: 10 charge: 0.6231 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6431 magn: 0.0016 constr: 0.0000 atom: 12 charge: 0.3870 magn: -0.0001 constr: 0.0000 atom: 13 charge: 0.4262 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.3899 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6190 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.5119 magn: 0.0641 constr: 0.0000 atom: 17 charge: 3.5123 magn: 0.0644 constr: 0.0000 atom: 18 charge: 0.6348 magn: 0.0013 constr: 0.0000 atom: 19 charge: 0.3629 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6456 magn: 0.0017 constr: 0.0000 atom: 21 charge: 0.4288 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.3805 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4033 magn: 0.0004 constr: 0.0000 atom: 24 charge: 0.6231 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6431 magn: 0.0016 constr: 0.0000 atom: 26 charge: 0.3870 magn: -0.0001 constr: 0.0000 atom: 27 charge: 0.4262 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.3899 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6190 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.5997 magn: 0.6248 constr: 0.0000 atom: 31 charge: 3.5098 magn: 0.0640 constr: 0.0000 atom: 32 charge: 3.5121 magn: 0.0645 constr: 0.0000 atom: 33 charge: 0.6337 magn: 0.0013 constr: 0.0000 atom: 34 charge: 0.3624 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6472 magn: 0.0017 constr: 0.0000 atom: 36 charge: 0.4294 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.3795 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4030 magn: 0.0004 constr: 0.0000 atom: 39 charge: 0.6218 magn: -0.0010 constr: 0.0000 atom: 40 charge: 0.6421 magn: 0.0016 constr: 0.0000 atom: 41 charge: 0.3860 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4251 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.3880 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6194 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.5098 magn: 0.0640 constr: 0.0000 atom: 46 charge: 3.5121 magn: 0.0645 constr: 0.0000 atom: 47 charge: 0.6337 magn: 0.0013 constr: 0.0000 atom: 48 charge: 0.3624 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6472 magn: 0.0017 constr: 0.0000 atom: 50 charge: 0.4294 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.3795 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4030 magn: 0.0004 constr: 0.0000 atom: 53 charge: 0.6218 magn: -0.0010 constr: 0.0000 atom: 54 charge: 0.6421 magn: 0.0016 constr: 0.0000 atom: 55 charge: 0.3860 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4251 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.3880 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6194 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 14549.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1571 0.3522 0.1480 ( 53262 PWs) bands (ev): -20.3365 -20.3345 -20.1853 -20.1837 -19.9506 -19.9491 -19.8651 -19.8637 -13.8873 -13.8683 -13.8097 -13.7828 -12.9068 -12.8566 -12.8374 -12.8158 -11.7504 -11.6715 -11.6494 -11.6453 -8.9099 -8.8391 -8.7536 -8.7400 -8.0474 -8.0134 -7.0415 -7.0047 -6.7158 -6.7051 -6.6814 -6.6746 -6.2149 -6.1891 -6.0981 -6.0741 -5.5904 -5.5295 -5.1702 -5.1363 -5.0945 -5.0434 -4.8112 -4.7505 -4.7221 -4.6459 -4.5189 -4.4960 -4.4477 -4.4197 -4.3103 -4.2786 -4.1965 -4.1295 -3.9399 -3.8596 -3.8178 -3.7749 -3.7638 -3.6258 -3.4928 -3.4620 -3.3748 -3.3458 -3.2707 -3.2507 -2.9021 -2.8896 -2.8531 -2.8472 -2.7147 -2.6883 -1.8208 -1.8175 -1.7453 -1.7402 -1.6053 -1.6000 -1.5581 -1.5478 -1.1931 -1.1773 -0.8777 -0.7809 -0.4280 -0.4239 0.0200 0.0271 0.4568 0.4637 k = 0.1649 0.3522-0.4277 ( 53271 PWs) bands (ev): -20.3361 -20.3349 -20.1853 -20.1836 -19.9505 -19.9492 -19.8651 -19.8637 -13.8894 -13.8666 -13.8059 -13.7863 -12.8877 -12.8744 -12.8428 -12.8128 -11.7270 -11.6853 -11.6618 -11.6420 -8.8867 -8.8421 -8.7728 -8.7429 -8.0354 -8.0230 -7.0419 -7.0057 -6.7132 -6.7091 -6.6804 -6.6740 -6.2139 -6.1839 -6.0983 -6.0819 -5.5939 -5.5231 -5.1544 -5.1429 -5.0816 -5.0720 -4.7963 -4.7689 -4.6858 -4.6379 -4.5336 -4.5218 -4.4476 -4.4213 -4.3007 -4.2420 -4.1997 -4.1796 -3.9408 -3.8873 -3.8003 -3.7863 -3.6913 -3.6636 -3.4960 -3.4515 -3.3726 -3.3525 -3.2616 -3.2601 -2.8991 -2.8868 -2.8576 -2.8537 -2.7066 -2.6891 -1.8209 -1.8191 -1.7448 -1.7415 -1.6097 -1.6000 -1.5568 -1.5469 -1.1879 -1.1838 -0.8569 -0.7982 -0.4283 -0.4202 0.0172 0.0271 0.4535 0.4653 k = 0.1610 0.3522-0.1399 ( 53240 PWs) bands (ev): -20.3365 -20.3345 -20.1854 -20.1836 -19.9504 -19.9494 -19.8651 -19.8637 -13.8954 -13.8414 -13.8355 -13.7759 -12.9014 -12.8539 -12.8387 -12.8236 -11.7304 -11.6805 -11.6590 -11.6461 -8.8865 -8.8436 -8.7621 -8.7522 -8.0523 -8.0061 -7.0592 -6.9867 -6.7165 -6.7035 -6.6849 -6.6720 -6.2080 -6.1888 -6.1090 -6.0719 -5.6192 -5.4806 -5.1984 -5.1746 -5.0705 -4.9911 -4.8396 -4.7767 -4.7206 -4.6116 -4.5208 -4.5157 -4.4302 -4.4248 -4.2961 -4.2676 -4.2165 -4.1400 -3.9413 -3.8816 -3.8093 -3.7781 -3.7336 -3.6303 -3.4893 -3.4696 -3.3701 -3.3490 -3.2713 -3.2493 -2.9017 -2.8897 -2.8547 -2.8508 -2.7097 -2.6898 -1.8217 -1.8168 -1.7465 -1.7388 -1.6024 -1.6005 -1.5592 -1.5493 -1.1926 -1.1802 -0.8471 -0.8082 -0.4280 -0.4245 0.0161 0.0324 0.4546 0.4641 k = 0.1574-1.0567 0.1481 ( 53194 PWs) bands (ev): -20.2901 -20.2885 -20.2193 -20.2182 -19.9114 -19.9101 -19.8955 -19.8945 -13.9187 -13.9178 -13.8074 -13.8063 -12.9026 -12.9016 -12.8430 -12.8417 -11.6784 -11.6777 -11.6439 -11.6432 -8.8269 -8.8265 -8.7363 -8.7362 -7.9540 -7.9524 -6.9749 -6.9728 -6.7009 -6.6993 -6.6337 -6.6330 -6.2553 -6.2538 -6.1360 -6.1347 -5.6970 -5.6954 -5.3050 -5.3009 -5.2216 -5.2212 -5.0015 -5.0006 -4.7159 -4.7138 -4.5615 -4.5605 -4.4965 -4.4934 -4.3513 -4.3502 -4.1484 -4.1473 -3.8841 -3.8831 -3.8638 -3.8621 -3.7072 -3.7062 -3.3462 -3.3447 -3.3023 -3.3013 -3.1227 -3.1218 -2.8336 -2.8313 -2.7416 -2.7411 -2.6318 -2.6304 -1.8687 -1.8680 -1.7287 -1.7272 -1.5883 -1.5870 -1.5111 -1.5095 -1.1095 -1.1079 -0.7783 -0.7777 -0.1557 -0.1546 0.0386 0.0401 0.4714 0.4727 k = 0.1653-1.0567-0.4276 ( 53170 PWs) bands (ev): -20.2901 -20.2885 -20.2193 -20.2182 -19.9114 -19.9101 -19.8955 -19.8945 -13.9188 -13.9179 -13.8073 -13.8061 -12.9010 -12.9000 -12.8447 -12.8434 -11.6767 -11.6760 -11.6455 -11.6448 -8.8253 -8.8249 -8.7379 -8.7378 -7.9558 -7.9543 -6.9697 -6.9676 -6.7012 -6.6996 -6.6332 -6.6326 -6.2468 -6.2453 -6.1495 -6.1483 -5.6894 -5.6878 -5.3097 -5.3055 -5.2450 -5.2442 -4.9930 -4.9920 -4.7042 -4.7012 -4.5725 -4.5709 -4.4788 -4.4759 -4.3096 -4.3080 -4.1981 -4.1973 -3.8924 -3.8912 -3.8650 -3.8631 -3.6932 -3.6921 -3.3474 -3.3452 -3.3092 -3.3084 -3.1217 -3.1197 -2.8346 -2.8324 -2.7137 -2.7128 -2.6550 -2.6530 -1.8696 -1.8689 -1.7287 -1.7272 -1.5887 -1.5874 -1.5098 -1.5082 -1.1091 -1.1075 -0.7792 -0.7787 -0.1538 -0.1527 0.0340 0.0357 0.4736 0.4749 k = 0.1614-1.0567-0.1397 ( 53228 PWs) bands (ev): -20.2901 -20.2885 -20.2193 -20.2182 -19.9114 -19.9101 -19.8955 -19.8946 -13.9186 -13.9177 -13.8075 -13.8064 -12.9015 -12.9005 -12.8442 -12.8428 -11.6773 -11.6766 -11.6450 -11.6443 -8.8264 -8.8261 -8.7369 -8.7368 -7.9540 -7.9525 -6.9740 -6.9719 -6.7009 -6.6993 -6.6335 -6.6329 -6.2489 -6.2471 -6.1447 -6.1432 -5.7029 -5.7014 -5.2953 -5.2912 -5.2199 -5.2193 -5.0008 -4.9997 -4.7311 -4.7289 -4.5548 -4.5533 -4.4939 -4.4915 -4.3215 -4.3201 -4.1906 -4.1898 -3.8723 -3.8706 -3.8572 -3.8553 -3.7127 -3.7116 -3.3364 -3.3348 -3.3165 -3.3159 -3.1225 -3.1214 -2.8337 -2.8314 -2.7209 -2.7201 -2.6493 -2.6479 -1.8673 -1.8666 -1.7286 -1.7271 -1.5892 -1.5880 -1.5110 -1.5095 -1.1093 -1.1077 -0.7780 -0.7775 -0.1578 -0.1567 0.0401 0.0416 0.4720 0.4732 k =-0.4795 0.3523 0.1316 ( 53219 PWs) bands (ev): -20.3361 -20.3349 -20.1853 -20.1837 -19.9505 -19.9492 -19.8650 -19.8637 -13.8892 -13.8661 -13.8064 -13.7868 -12.8942 -12.8793 -12.8344 -12.8083 -11.7065 -11.6850 -11.6715 -11.6558 -8.9021 -8.8457 -8.7529 -8.7384 -8.0356 -8.0222 -7.0429 -7.0070 -6.7113 -6.7093 -6.6823 -6.6759 -6.2087 -6.1791 -6.0997 -6.0914 -5.5930 -5.5198 -5.1705 -5.1389 -5.0898 -5.0433 -4.8220 -4.7905 -4.6948 -4.6492 -4.5108 -4.4895 -4.4348 -4.4231 -4.3092 -4.2701 -4.2228 -4.1445 -3.8911 -3.8659 -3.8011 -3.7891 -3.7184 -3.6892 -3.4929 -3.4609 -3.3759 -3.3567 -3.2597 -3.2534 -2.8992 -2.8948 -2.8525 -2.8503 -2.7031 -2.6835 -1.8201 -1.8181 -1.7450 -1.7418 -1.6026 -1.6005 -1.5542 -1.5515 -1.1879 -1.1834 -0.8644 -0.8062 -0.4306 -0.4219 0.0183 0.0288 0.4573 0.4680 k =-0.4716 0.3524-0.4442 ( 53244 PWs) bands (ev): -20.3361 -20.3349 -20.1855 -20.1835 -19.9509 -19.9489 -19.8651 -19.8637 -13.8980 -13.8393 -13.8315 -13.7795 -12.9003 -12.8698 -12.8493 -12.7959 -11.7226 -11.7000 -11.6523 -11.6443 -8.9306 -8.8251 -8.7411 -8.7408 -8.0418 -8.0157 -7.0626 -6.9908 -6.7120 -6.7083 -6.6853 -6.6729 -6.2236 -6.1638 -6.1030 -6.0872 -5.6209 -5.4659 -5.2126 -5.1646 -5.0476 -5.0440 -4.8252 -4.8156 -4.6854 -4.6107 -4.5023 -4.4977 -4.4440 -4.4410 -4.3160 -4.2564 -4.2500 -4.1026 -3.8912 -3.8661 -3.7996 -3.7966 -3.7418 -3.6752 -3.5035 -3.4449 -3.3849 -3.3532 -3.2576 -3.2548 -2.8935 -2.8905 -2.8575 -2.8527 -2.7118 -2.6744 -1.8217 -1.8180 -1.7465 -1.7406 -1.6083 -1.6037 -1.5513 -1.5474 -1.1884 -1.1801 -0.8953 -0.7782 -0.4318 -0.4175 0.0127 0.0321 0.4523 0.4728 k =-0.4791-1.0566 0.1317 ( 53184 PWs) bands (ev): -20.2901 -20.2885 -20.2193 -20.2182 -19.9114 -19.9101 -19.8955 -19.8946 -13.9201 -13.9191 -13.8060 -13.8049 -12.8948 -12.8938 -12.8512 -12.8500 -11.6666 -11.6659 -11.6553 -11.6548 -8.8079 -8.8076 -8.7563 -8.7561 -7.9569 -7.9554 -6.9697 -6.9676 -6.6988 -6.6972 -6.6334 -6.6328 -6.2579 -6.2562 -6.1330 -6.1317 -5.6948 -5.6931 -5.3106 -5.3075 -5.2134 -5.2121 -5.0276 -5.0263 -4.6685 -4.6658 -4.5964 -4.5945 -4.4978 -4.4952 -4.3039 -4.3025 -4.2019 -4.2009 -3.8939 -3.8929 -3.8640 -3.8624 -3.6980 -3.6970 -3.3270 -3.3250 -3.2925 -3.2916 -3.1369 -3.1365 -2.8340 -2.8317 -2.7234 -2.7227 -2.6571 -2.6550 -1.8671 -1.8664 -1.7279 -1.7264 -1.5901 -1.5889 -1.5118 -1.5102 -1.1088 -1.1072 -0.7707 -0.7702 -0.1550 -0.1539 0.0402 0.0417 0.4670 0.4682 k =-0.4713-1.0565-0.4441 ( 53192 PWs) bands (ev): -20.2901 -20.2885 -20.2193 -20.2182 -19.9114 -19.9101 -19.8955 -19.8946 -13.9203 -13.9194 -13.8057 -13.8045 -12.8955 -12.8947 -12.8503 -12.8492 -11.6679 -11.6676 -11.6538 -11.6535 -8.8069 -8.8067 -8.7570 -8.7569 -7.9588 -7.9573 -6.9649 -6.9627 -6.6992 -6.6975 -6.6330 -6.6325 -6.2617 -6.2604 -6.1292 -6.1284 -5.6969 -5.6950 -5.3047 -5.3014 -5.2438 -5.2429 -4.9945 -4.9932 -4.6950 -4.6919 -4.5850 -4.5826 -4.4848 -4.4821 -4.3358 -4.3350 -4.1589 -4.1574 -3.9262 -3.9245 -3.8606 -3.8582 -3.6878 -3.6868 -3.3395 -3.3378 -3.2813 -3.2805 -3.1312 -3.1308 -2.8345 -2.8324 -2.7412 -2.7411 -2.6416 -2.6396 -1.8683 -1.8677 -1.7286 -1.7272 -1.5925 -1.5912 -1.5084 -1.5068 -1.1093 -1.1078 -0.7704 -0.7699 -0.1553 -0.1542 0.0384 0.0399 0.4676 0.4687 k =-0.1573 0.3523-0.1481 ( 53262 PWs) bands (ev): -20.3365 -20.3345 -20.1853 -20.1837 -19.9506 -19.9491 -19.8651 -19.8637 -13.8874 -13.8683 -13.8095 -13.7829 -12.9067 -12.8573 -12.8369 -12.8158 -11.7503 -11.6714 -11.6496 -11.6452 -8.9098 -8.8393 -8.7537 -8.7399 -8.0476 -8.0132 -7.0413 -7.0050 -6.7156 -6.7053 -6.6811 -6.6748 -6.2159 -6.1880 -6.0980 -6.0744 -5.5899 -5.5301 -5.1696 -5.1351 -5.0960 -5.0435 -4.8119 -4.7501 -4.7223 -4.6452 -4.5200 -4.4944 -4.4496 -4.4190 -4.3105 -4.2780 -4.1970 -4.1293 -3.9384 -3.8602 -3.8179 -3.7751 -3.7640 -3.6260 -3.4931 -3.4616 -3.3757 -3.3453 -3.2705 -3.2507 -2.9016 -2.8893 -2.8557 -2.8454 -2.7144 -2.6883 -1.8213 -1.8170 -1.7450 -1.7405 -1.6042 -1.6013 -1.5575 -1.5482 -1.1932 -1.1772 -0.8778 -0.7807 -0.4279 -0.4241 0.0198 0.0273 0.4554 0.4651 k =-0.1651 0.3522 0.4277 ( 53271 PWs) bands (ev): -20.3361 -20.3349 -20.1853 -20.1836 -19.9505 -19.9492 -19.8651 -19.8637 -13.8897 -13.8662 -13.8061 -13.7863 -12.8873 -12.8749 -12.8429 -12.8125 -11.7271 -11.6850 -11.6621 -11.6419 -8.8866 -8.8423 -8.7728 -8.7428 -8.0361 -8.0222 -7.0417 -7.0060 -6.7119 -6.7104 -6.6803 -6.6741 -6.2145 -6.1833 -6.0972 -6.0830 -5.5945 -5.5224 -5.1537 -5.1435 -5.0813 -5.0717 -4.7967 -4.7685 -4.6846 -4.6395 -4.5349 -4.5223 -4.4474 -4.4199 -4.3004 -4.2411 -4.2008 -4.1797 -3.9394 -3.8879 -3.8029 -3.7839 -3.6909 -3.6643 -3.4971 -3.4503 -3.3735 -3.3521 -3.2634 -3.2581 -2.8979 -2.8877 -2.8570 -2.8547 -2.7068 -2.6886 -1.8218 -1.8182 -1.7448 -1.7415 -1.6085 -1.6017 -1.5549 -1.5484 -1.1886 -1.1831 -0.8570 -0.7981 -0.4279 -0.4207 0.0167 0.0276 0.4528 0.4660 k =-0.1612 0.3523 0.1398 ( 53240 PWs) bands (ev): -20.3365 -20.3345 -20.1854 -20.1836 -19.9504 -19.9494 -19.8651 -19.8637 -13.8954 -13.8414 -13.8355 -13.7760 -12.9013 -12.8542 -12.8387 -12.8234 -11.7304 -11.6807 -11.6587 -11.6463 -8.8864 -8.8437 -8.7622 -8.7522 -8.0523 -8.0060 -7.0590 -6.9869 -6.7161 -6.7039 -6.6849 -6.6720 -6.2085 -6.1883 -6.1088 -6.0721 -5.6193 -5.4806 -5.1978 -5.1745 -5.0705 -4.9917 -4.8400 -4.7756 -4.7206 -4.6113 -4.5213 -4.5185 -4.4268 -4.4256 -4.2962 -4.2682 -4.2166 -4.1398 -3.9402 -3.8819 -3.8101 -3.7773 -3.7344 -3.6301 -3.4907 -3.4683 -3.3718 -3.3476 -3.2704 -3.2499 -2.9011 -2.8896 -2.8572 -2.8490 -2.7090 -2.6903 -1.8221 -1.8164 -1.7464 -1.7389 -1.6021 -1.6008 -1.5590 -1.5495 -1.1929 -1.1800 -0.8469 -0.8083 -0.4284 -0.4241 0.0162 0.0323 0.4539 0.4647 k = 0.4793 0.3521-0.1316 ( 53219 PWs) bands (ev): -20.3361 -20.3349 -20.1853 -20.1837 -19.9505 -19.9492 -19.8650 -19.8637 -13.8893 -13.8658 -13.8068 -13.7866 -12.8940 -12.8796 -12.8342 -12.8084 -11.7064 -11.6850 -11.6714 -11.6558 -8.9020 -8.8458 -8.7529 -8.7384 -8.0355 -8.0223 -7.0431 -7.0068 -6.7116 -6.7090 -6.6821 -6.6761 -6.2091 -6.1786 -6.0998 -6.0914 -5.5934 -5.5193 -5.1700 -5.1409 -5.0876 -5.0440 -4.8241 -4.7886 -4.6942 -4.6501 -4.5115 -4.4869 -4.4345 -4.4251 -4.3100 -4.2694 -4.2230 -4.1443 -3.8899 -3.8669 -3.7988 -3.7913 -3.7191 -3.6889 -3.4921 -3.4620 -3.3747 -3.3577 -3.2578 -3.2554 -2.8997 -2.8938 -2.8550 -2.8482 -2.7025 -2.6840 -1.8206 -1.8176 -1.7451 -1.7418 -1.6030 -1.5999 -1.5544 -1.5515 -1.1875 -1.1838 -0.8645 -0.8061 -0.4300 -0.4225 0.0176 0.0295 0.4571 0.4682 ------ SPIN DOWN ---------- k = 0.1571 0.3522 0.1480 ( 53262 PWs) bands (ev): -20.2217 -20.2197 -20.0720 -20.0705 -19.8309 -19.8293 -19.7396 -19.7382 -13.8584 -13.8397 -13.7813 -13.7544 -12.8759 -12.8267 -12.8042 -12.7836 -11.7347 -11.6555 -11.6332 -11.6289 -8.8885 -8.8156 -8.7186 -8.7042 -7.9387 -7.9036 -6.9656 -6.9274 -6.6053 -6.5970 -6.3008 -6.2852 -6.1714 -6.1439 -6.0609 -6.0394 -5.5741 -5.5130 -5.1506 -5.1188 -5.0825 -5.0241 -4.7929 -4.7305 -4.6742 -4.6131 -4.4304 -4.4096 -4.3955 -4.3672 -4.2836 -4.2595 -4.1773 -4.1142 -3.7953 -3.7738 -3.7329 -3.7248 -3.6999 -3.5875 -3.4311 -3.3902 -3.3372 -3.3064 -3.1473 -3.1142 -2.8517 -2.8333 -2.5843 -2.5777 -1.4530 -1.4426 -1.3812 -1.3746 -1.3572 -1.3448 -1.2998 -1.2967 -1.1059 -1.1022 -0.8912 -0.8828 -0.6664 -0.5737 -0.3140 -0.3099 0.1357 0.1423 2.1098 2.1139 k = 0.1649 0.3522-0.4277 ( 53271 PWs) bands (ev): -20.2213 -20.2201 -20.0721 -20.0704 -19.8308 -19.8295 -19.7395 -19.7382 -13.8607 -13.8378 -13.7775 -13.7580 -12.8580 -12.8422 -12.8109 -12.7804 -11.7111 -11.6690 -11.6458 -11.6257 -8.8662 -8.8208 -8.7352 -8.7064 -7.9265 -7.9134 -6.9662 -6.9284 -6.6035 -6.5998 -6.2967 -6.2874 -6.1677 -6.1400 -6.0622 -6.0478 -5.5777 -5.5062 -5.1409 -5.1229 -5.0622 -5.0575 -4.7731 -4.7548 -4.6450 -4.6055 -4.4446 -4.4348 -4.3862 -4.3604 -4.2812 -4.2256 -4.1869 -4.1655 -3.7990 -3.7528 -3.7429 -3.7285 -3.6535 -3.6127 -3.4392 -3.3973 -3.3278 -3.3028 -3.1358 -3.1270 -2.8464 -2.8363 -2.5824 -2.5800 -1.4503 -1.4445 -1.3793 -1.3780 -1.3540 -1.3498 -1.3020 -1.2964 -1.1059 -1.1009 -0.8897 -0.8861 -0.6470 -0.5900 -0.3151 -0.3077 0.1333 0.1427 2.1062 2.1167 k = 0.1610 0.3522-0.1399 ( 53240 PWs) bands (ev): -20.2217 -20.2197 -20.0721 -20.0704 -19.8306 -19.8296 -19.7396 -19.7382 -13.8665 -13.8124 -13.8074 -13.7475 -12.8706 -12.8223 -12.8088 -12.7897 -11.7146 -11.6643 -11.6430 -11.6298 -8.8649 -8.8231 -8.7254 -8.7152 -7.9439 -7.8959 -6.9843 -6.9085 -6.6067 -6.5953 -6.3071 -6.2820 -6.1596 -6.1411 -6.0748 -6.0393 -5.6033 -5.4639 -5.1830 -5.1506 -5.0583 -4.9734 -4.8240 -4.7552 -4.6736 -4.5816 -4.4415 -4.4177 -4.3770 -4.3643 -4.2780 -4.2469 -4.1990 -4.1287 -3.7899 -3.7715 -3.7464 -3.7231 -3.6687 -3.6014 -3.4258 -3.4057 -3.3306 -3.3065 -3.1429 -3.1186 -2.8488 -2.8350 -2.5845 -2.5784 -1.4522 -1.4415 -1.3811 -1.3757 -1.3575 -1.3435 -1.3015 -1.2967 -1.1050 -1.1033 -0.8916 -0.8845 -0.6367 -0.6009 -0.3135 -0.3108 0.1311 0.1470 2.1076 2.1153 k = 0.1574-1.0567 0.1481 ( 53194 PWs) bands (ev): -20.1740 -20.1725 -20.1068 -20.1057 -19.7909 -19.7897 -19.7703 -19.7695 -13.8906 -13.8896 -13.7794 -13.7783 -12.8743 -12.8733 -12.8088 -12.8075 -11.6626 -11.6619 -11.6275 -11.6269 -8.8068 -8.8065 -8.6996 -8.6995 -7.8417 -7.8402 -6.8961 -6.8939 -6.5506 -6.5500 -6.2822 -6.2809 -6.2124 -6.2110 -6.1017 -6.1006 -5.6829 -5.6813 -5.2882 -5.2840 -5.1995 -5.1988 -4.9773 -4.9764 -4.6763 -4.6739 -4.4614 -4.4599 -4.4475 -4.4444 -4.3385 -4.3374 -4.1364 -4.1354 -3.8233 -3.8205 -3.7535 -3.7530 -3.6465 -3.6460 -3.3074 -3.3069 -3.2436 -3.2417 -3.0096 -3.0087 -2.6185 -2.6164 -2.5529 -2.5505 -1.4371 -1.4362 -1.4220 -1.4207 -1.3255 -1.3239 -1.2894 -1.2890 -1.0857 -1.0840 -0.7230 -0.7212 -0.5711 -0.5705 -0.1245 -0.1234 0.1894 0.1911 2.1150 2.1164 k = 0.1653-1.0567-0.4276 ( 53170 PWs) bands (ev): -20.1740 -20.1725 -20.1068 -20.1057 -19.7909 -19.7897 -19.7703 -19.7695 -13.8907 -13.8898 -13.7793 -13.7782 -12.8727 -12.8717 -12.8104 -12.8091 -11.6609 -11.6602 -11.6292 -11.6285 -8.8053 -8.8049 -8.7010 -8.7009 -7.8437 -7.8422 -6.8906 -6.8884 -6.5501 -6.5495 -6.2827 -6.2813 -6.2025 -6.2009 -6.1172 -6.1162 -5.6769 -5.6753 -5.2932 -5.2890 -5.2174 -5.2170 -4.9690 -4.9680 -4.6732 -4.6702 -4.4702 -4.4694 -4.4246 -4.4225 -4.2963 -4.2948 -4.1877 -4.1868 -3.8275 -3.8248 -3.7344 -3.7340 -3.6581 -3.6574 -3.3005 -3.2996 -3.2578 -3.2560 -3.0027 -3.0011 -2.6184 -2.6164 -2.5530 -2.5507 -1.4549 -1.4539 -1.4040 -1.4028 -1.3263 -1.3246 -1.2892 -1.2887 -1.0854 -1.0837 -0.7225 -0.7206 -0.5721 -0.5715 -0.1229 -0.1218 0.1870 0.1888 2.1157 2.1171 k = 0.1614-1.0567-0.1397 ( 53228 PWs) bands (ev): -20.1740 -20.1725 -20.1068 -20.1057 -19.7909 -19.7897 -19.7704 -19.7695 -13.8905 -13.8896 -13.7795 -13.7784 -12.8733 -12.8722 -12.8099 -12.8086 -11.6614 -11.6607 -11.6287 -11.6280 -8.8064 -8.8061 -8.7001 -8.7000 -7.8419 -7.8404 -6.8950 -6.8929 -6.5505 -6.5499 -6.2821 -6.2808 -6.2044 -6.2027 -6.1122 -6.1108 -5.6891 -5.6876 -5.2781 -5.2740 -5.1996 -5.1990 -4.9747 -4.9737 -4.6862 -4.6838 -4.4730 -4.4718 -4.4297 -4.4288 -4.3086 -4.3072 -4.1790 -4.1784 -3.8217 -3.8190 -3.7184 -3.7176 -3.6710 -3.6703 -3.3028 -3.3021 -3.2509 -3.2489 -3.0073 -3.0064 -2.6183 -2.6162 -2.5525 -2.5502 -1.4468 -1.4458 -1.4104 -1.4092 -1.3278 -1.3262 -1.2893 -1.2889 -1.0856 -1.0840 -0.7230 -0.7212 -0.5704 -0.5698 -0.1255 -0.1245 0.1899 0.1915 2.1156 2.1170 k =-0.4795 0.3523 0.1316 ( 53219 PWs) bands (ev): -20.2212 -20.2201 -20.0721 -20.0704 -19.8308 -19.8295 -19.7395 -19.7382 -13.8604 -13.8373 -13.7779 -13.7584 -12.8643 -12.8477 -12.8021 -12.7758 -11.6903 -11.6692 -11.6551 -11.6398 -8.8805 -8.8249 -8.7153 -8.7024 -7.9268 -7.9127 -6.9671 -6.9295 -6.6032 -6.5995 -6.2988 -6.2904 -6.1636 -6.1340 -6.0644 -6.0572 -5.5766 -5.5024 -5.1563 -5.1208 -5.0681 -5.0257 -4.7925 -4.7744 -4.6545 -4.6119 -4.4256 -4.4025 -4.3794 -4.3665 -4.2891 -4.2504 -4.2075 -4.1311 -3.7654 -3.7429 -3.7252 -3.7071 -3.6712 -3.6552 -3.4342 -3.4039 -3.3365 -3.3173 -3.1316 -3.1243 -2.8447 -2.8393 -2.5807 -2.5784 -1.4438 -1.4429 -1.3820 -1.3794 -1.3492 -1.3464 -1.3020 -1.2965 -1.1055 -1.1007 -0.8893 -0.8856 -0.6538 -0.5983 -0.3159 -0.3083 0.1349 0.1443 2.1063 2.1173 k =-0.4716 0.3524-0.4442 ( 53244 PWs) bands (ev): -20.2212 -20.2201 -20.0723 -20.0703 -19.8311 -19.8291 -19.7395 -19.7382 -13.8693 -13.8102 -13.8032 -13.7512 -12.8712 -12.8363 -12.8181 -12.7634 -11.7065 -11.6845 -11.6358 -11.6281 -8.9088 -8.8038 -8.7049 -8.7041 -7.9332 -7.9058 -6.9877 -6.9124 -6.6050 -6.5984 -6.3015 -6.2867 -6.1766 -6.1179 -6.0681 -6.0546 -5.6050 -5.4483 -5.1981 -5.1432 -5.0335 -5.0227 -4.7999 -4.7912 -4.6487 -4.5818 -4.4147 -4.3956 -4.3921 -4.3902 -4.2916 -4.2419 -4.2350 -4.0871 -3.7641 -3.7604 -3.7307 -3.7261 -3.6627 -3.6404 -3.4449 -3.3889 -3.3427 -3.3119 -3.1355 -3.1209 -2.8468 -2.8367 -2.5808 -2.5778 -1.4455 -1.4445 -1.3810 -1.3784 -1.3522 -1.3479 -1.3037 -1.2927 -1.1075 -1.0974 -0.8898 -0.8846 -0.6817 -0.5706 -0.3177 -0.3055 0.1294 0.1482 2.1013 2.1228 k =-0.4791-1.0566 0.1317 ( 53184 PWs) bands (ev): -20.1740 -20.1725 -20.1068 -20.1057 -19.7909 -19.7896 -19.7704 -19.7695 -13.8919 -13.8910 -13.7780 -13.7769 -12.8664 -12.8654 -12.8171 -12.8158 -11.6506 -11.6500 -11.6391 -11.6386 -8.7881 -8.7878 -8.7195 -8.7192 -7.8447 -7.8432 -6.8911 -6.8890 -6.5504 -6.5498 -6.2773 -6.2760 -6.2133 -6.2118 -6.1005 -6.0992 -5.6819 -5.6803 -5.2947 -5.2916 -5.1936 -5.1921 -5.0034 -5.0020 -4.6369 -4.6342 -4.5004 -4.4986 -4.4349 -4.4333 -4.2868 -4.2858 -4.1901 -4.1890 -3.8277 -3.8249 -3.7475 -3.7465 -3.6626 -3.6618 -3.2828 -3.2820 -3.2299 -3.2281 -3.0234 -3.0228 -2.6187 -2.6166 -2.5522 -2.5499 -1.4431 -1.4420 -1.4206 -1.4195 -1.3284 -1.3266 -1.2893 -1.2888 -1.0862 -1.0846 -0.7224 -0.7205 -0.5646 -0.5640 -0.1237 -0.1226 0.1899 0.1915 2.1147 2.1161 k =-0.4713-1.0565-0.4441 ( 53192 PWs) bands (ev): -20.1740 -20.1725 -20.1068 -20.1057 -19.7909 -19.7896 -19.7704 -19.7695 -13.8922 -13.8913 -13.7777 -13.7766 -12.8671 -12.8662 -12.8163 -12.8152 -11.6520 -11.6517 -11.6375 -11.6372 -8.7870 -8.7867 -8.7202 -8.7201 -7.8466 -7.8452 -6.8858 -6.8836 -6.5501 -6.5496 -6.2781 -6.2766 -6.2185 -6.2174 -6.0955 -6.0948 -5.6841 -5.6822 -5.2895 -5.2863 -5.2238 -5.2230 -4.9674 -4.9663 -4.6612 -4.6583 -4.4860 -4.4833 -4.4299 -4.4274 -4.3216 -4.3211 -4.1472 -4.1456 -3.8268 -3.8242 -3.7806 -3.7798 -3.6438 -3.6434 -3.2924 -3.2917 -3.2228 -3.2214 -3.0209 -3.0203 -2.6212 -2.6193 -2.5503 -2.5482 -1.4360 -1.4352 -1.4292 -1.4286 -1.3256 -1.3239 -1.2906 -1.2902 -1.0864 -1.0847 -0.7226 -0.7208 -0.5637 -0.5631 -0.1233 -0.1223 0.1881 0.1898 2.1143 2.1157 k =-0.1573 0.3523-0.1481 ( 53262 PWs) bands (ev): -20.2217 -20.2197 -20.0720 -20.0705 -19.8309 -19.8293 -19.7396 -19.7382 -13.8585 -13.8397 -13.7811 -13.7545 -12.8757 -12.8275 -12.8035 -12.7836 -11.7347 -11.6554 -11.6334 -11.6288 -8.8884 -8.8158 -8.7185 -8.7043 -7.9389 -7.9034 -6.9655 -6.9276 -6.6052 -6.5971 -6.3008 -6.2853 -6.1723 -6.1428 -6.0610 -6.0395 -5.5736 -5.5137 -5.1501 -5.1172 -5.0842 -5.0241 -4.7935 -4.7300 -4.6745 -4.6125 -4.4313 -4.4096 -4.3957 -4.3666 -4.2835 -4.2590 -4.1777 -4.1141 -3.7949 -3.7730 -3.7321 -3.7258 -3.7008 -3.5875 -3.4315 -3.3897 -3.3383 -3.3057 -3.1475 -3.1140 -2.8514 -2.8336 -2.5849 -2.5771 -1.4535 -1.4423 -1.3816 -1.3743 -1.3567 -1.3451 -1.2992 -1.2973 -1.1065 -1.1016 -0.8912 -0.8829 -0.6665 -0.5735 -0.3137 -0.3104 0.1356 0.1424 2.1085 2.1153 k =-0.1651 0.3522 0.4277 ( 53271 PWs) bands (ev): -20.2213 -20.2201 -20.0720 -20.0704 -19.8308 -19.8295 -19.7395 -19.7382 -13.8609 -13.8374 -13.7777 -13.7579 -12.8576 -12.8427 -12.8109 -12.7802 -11.7112 -11.6688 -11.6460 -11.6256 -8.8661 -8.8210 -8.7352 -8.7064 -7.9272 -7.9127 -6.9660 -6.9286 -6.6033 -6.6000 -6.2959 -6.2883 -6.1682 -6.1393 -6.0612 -6.0489 -5.5783 -5.5056 -5.1402 -5.1236 -5.0623 -5.0567 -4.7738 -4.7542 -4.6439 -4.6070 -4.4473 -4.4347 -4.3845 -4.3598 -4.2808 -4.2246 -4.1880 -4.1656 -3.7984 -3.7542 -3.7418 -3.7282 -3.6536 -3.6129 -3.4400 -3.3963 -3.3294 -3.3016 -3.1361 -3.1266 -2.8458 -2.8369 -2.5829 -2.5795 -1.4509 -1.4441 -1.3806 -1.3766 -1.3527 -1.3509 -1.3020 -1.2963 -1.1062 -1.1007 -0.8905 -0.8853 -0.6470 -0.5900 -0.3145 -0.3084 0.1331 0.1429 2.1058 2.1171 k =-0.1612 0.3523 0.1398 ( 53240 PWs) bands (ev): -20.2217 -20.2197 -20.0721 -20.0704 -19.8306 -19.8296 -19.7396 -19.7382 -13.8666 -13.8124 -13.8074 -13.7476 -12.8705 -12.8227 -12.8087 -12.7895 -11.7145 -11.6644 -11.6427 -11.6300 -8.8648 -8.8231 -8.7255 -8.7152 -7.9440 -7.8958 -6.9841 -6.9087 -6.6067 -6.5953 -6.3066 -6.2828 -6.1596 -6.1409 -6.0746 -6.0395 -5.6034 -5.4639 -5.1826 -5.1504 -5.0583 -4.9740 -4.8245 -4.7542 -4.6733 -4.5815 -4.4444 -4.4183 -4.3766 -4.3615 -4.2777 -4.2479 -4.1989 -4.1286 -3.7887 -3.7720 -3.7481 -3.7220 -3.6690 -3.6013 -3.4267 -3.4050 -3.3323 -3.3049 -3.1429 -3.1185 -2.8478 -2.8359 -2.5848 -2.5781 -1.4527 -1.4411 -1.3809 -1.3758 -1.3569 -1.3438 -1.3010 -1.2972 -1.1055 -1.1028 -0.8921 -0.8840 -0.6366 -0.6009 -0.3138 -0.3106 0.1312 0.1470 2.1073 2.1156 k = 0.4793 0.3521-0.1316 ( 53219 PWs) bands (ev): -20.2212 -20.2201 -20.0721 -20.0704 -19.8308 -19.8295 -19.7395 -19.7382 -13.8606 -13.8370 -13.7783 -13.7582 -12.8641 -12.8481 -12.8019 -12.7759 -11.6902 -11.6692 -11.6551 -11.6398 -8.8804 -8.8250 -8.7154 -8.7023 -7.9267 -7.9128 -6.9673 -6.9292 -6.6030 -6.5997 -6.2995 -6.2896 -6.1641 -6.1334 -6.0648 -6.0569 -5.5770 -5.5020 -5.1557 -5.1229 -5.0661 -5.0261 -4.7944 -4.7726 -4.6539 -4.6128 -4.4248 -4.4015 -4.3803 -4.3671 -4.2900 -4.2495 -4.2078 -4.1309 -3.7626 -3.7452 -3.7249 -3.7083 -3.6710 -3.6549 -3.4338 -3.4045 -3.3352 -3.3183 -3.1321 -3.1239 -2.8443 -2.8396 -2.5813 -2.5778 -1.4443 -1.4424 -1.3813 -1.3801 -1.3493 -1.3463 -1.3018 -1.2967 -1.1060 -1.1002 -0.8885 -0.8863 -0.6540 -0.5981 -0.3151 -0.3091 0.1345 0.1447 2.1061 2.1175 highest occupied, lowest unoccupied level (ev): 0.4749 2.1013 ! total energy = -693.89585342 Ry Harris-Foulkes estimate = -693.89585343 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -788.07054529 Ry hartree contribution = 464.02160387 Ry xc contribution = -174.37348708 Ry ewald contribution = -195.47342493 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00043850 -0.00028280 -0.00008260 atom 3 type 3 force = -0.00049420 -0.00024491 0.00041822 atom 4 type 2 force = -0.00020225 -0.00009145 -0.00024824 atom 5 type 4 force = -0.00007151 -0.00001342 0.00063815 atom 6 type 2 force = -0.00021214 0.00019701 -0.00024363 atom 7 type 4 force = -0.00007492 -0.00009231 0.00005302 atom 8 type 4 force = -0.00043707 -0.00054843 0.00044771 atom 9 type 4 force = -0.00027428 0.00024133 -0.00070957 atom 10 type 2 force = -0.00041736 -0.00030497 0.00016448 atom 11 type 2 force = -0.00008421 0.00031708 -0.00005370 atom 12 type 4 force = 0.00015989 -0.00021907 0.00003966 atom 13 type 4 force = -0.00011442 -0.00010658 0.00002788 atom 14 type 4 force = 0.00001040 0.00003299 -0.00050177 atom 15 type 2 force = 0.00043759 -0.00019045 0.00031595 atom 16 type 3 force = -0.00043850 0.00028280 0.00008260 atom 17 type 3 force = 0.00049420 0.00024491 -0.00041822 atom 18 type 2 force = 0.00020225 0.00009145 0.00024824 atom 19 type 4 force = 0.00007151 0.00001342 -0.00063815 atom 20 type 2 force = 0.00021214 -0.00019701 0.00024363 atom 21 type 4 force = 0.00007492 0.00009231 -0.00005302 atom 22 type 4 force = 0.00043707 0.00054843 -0.00044771 atom 23 type 4 force = 0.00027428 -0.00024133 0.00070957 atom 24 type 2 force = 0.00041736 0.00030497 -0.00016448 atom 25 type 2 force = 0.00008421 -0.00031708 0.00005370 atom 26 type 4 force = -0.00015989 0.00021907 -0.00003966 atom 27 type 4 force = 0.00011442 0.00010658 -0.00002788 atom 28 type 4 force = -0.00001040 -0.00003299 0.00050177 atom 29 type 2 force = -0.00043759 0.00019045 -0.00031595 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = -0.00031057 -0.00009170 0.00028138 atom 32 type 3 force = 0.00022917 -0.00006003 -0.00050782 atom 33 type 2 force = 0.00006421 -0.00064991 -0.00022080 atom 34 type 4 force = 0.00015645 0.00028293 -0.00021839 atom 35 type 2 force = 0.00010608 0.00005621 0.00022755 atom 36 type 4 force = 0.00015026 -0.00001426 -0.00006172 atom 37 type 4 force = 0.00044240 -0.00057013 -0.00031923 atom 38 type 4 force = 0.00036372 0.00019765 0.00065943 atom 39 type 2 force = 0.00001686 -0.00038497 -0.00019152 atom 40 type 2 force = 0.00022664 0.00024975 0.00002714 atom 41 type 4 force = -0.00009612 -0.00016623 -0.00004986 atom 42 type 4 force = -0.00002395 -0.00001515 -0.00005497 atom 43 type 4 force = -0.00004978 0.00011650 0.00043005 atom 44 type 2 force = -0.00022113 0.00020725 -0.00033507 atom 45 type 3 force = 0.00031057 0.00009170 -0.00028138 atom 46 type 3 force = -0.00022917 0.00006003 0.00050782 atom 47 type 2 force = -0.00006421 0.00064991 0.00022080 atom 48 type 4 force = -0.00015645 -0.00028293 0.00021839 atom 49 type 2 force = -0.00010608 -0.00005621 -0.00022755 atom 50 type 4 force = -0.00015026 0.00001426 0.00006172 atom 51 type 4 force = -0.00044240 0.00057013 0.00031923 atom 52 type 4 force = -0.00036372 -0.00019765 -0.00065943 atom 53 type 2 force = -0.00001686 0.00038497 0.00019152 atom 54 type 2 force = -0.00022664 -0.00024975 -0.00002714 atom 55 type 4 force = 0.00009612 0.00016623 0.00004986 atom 56 type 4 force = 0.00002395 0.00001515 0.00005497 atom 57 type 4 force = 0.00004978 -0.00011650 -0.00043005 atom 58 type 2 force = 0.00022113 -0.00020725 0.00033507 Total force = 0.003755 Total SCF correction = 0.000101 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.22 -0.00000323 0.00000005 0.00000458 -0.48 0.01 0.67 0.00000005 0.00000002 0.00000010 0.01 0.00 0.02 0.00000458 0.00000010 -0.00000122 0.67 0.02 -0.18 number of scf cycles = 42 number of bfgs steps = 41 enthalpy old = -693.8958157074 Ry enthalpy new = -693.8958534222 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0136817221 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 4250.50597 a.u.^3 ( 629.85999 Ang^3 ) density = 1.38019 g/cm^3 CELL_PARAMETERS (angstrom) 10.797115532 0.002999748 0.145164757 0.001400503 4.885469740 0.000317671 -0.310616135 0.000539061 11.936529226 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.767611348 0.982401887 12.016748893 O 0.435280967 0.951504320 10.369464837 C 9.344952954 2.400164596 10.161050435 H 8.972248423 3.209897010 9.536561130 C 0.651641580 2.570938610 8.647419136 H 1.344046958 1.856703090 8.188183842 H 1.248842774 3.379618787 9.095933461 H 0.008345537 3.021048743 7.882816048 C 8.500647985 1.942469449 11.190084825 C 7.175799938 2.632695578 11.413479354 H 7.630783072 3.409739929 0.242487700 H 6.437353238 1.915630603 11.791105370 H 6.806843011 3.119102492 10.503203724 C -0.158195858 1.912277143 9.737981933 O 1.720288552 3.906606662 0.065262761 O 10.052618933 3.937504229 1.712546827 C 1.142946946 2.488843953 1.920961229 H 1.515651477 1.679111539 2.545450524 C 9.836258321 2.318069939 3.434592518 H 9.143852942 3.032305459 3.893827822 H 9.239057127 1.509389762 2.986078193 H 10.479554374 1.867959806 4.199195617 C 1.987251915 2.946539100 0.891926829 C 3.312099962 2.256312971 0.668532300 H 2.857116828 1.479268620 11.839523964 H 4.050546662 2.973377946 0.290906294 H 3.681056890 1.769906057 1.578807929 C 10.646095758 2.976731406 2.344029732 Cu 5.243949955 2.444504275 6.041005827 O 6.959640595 3.427649910 6.101432582 O 4.503487399 3.387317689 7.616110784 C 6.385429038 -0.045675384 7.962254438 H 6.758061622 0.765107812 8.585298431 C 4.280811792 0.128953845 9.329688436 H 3.587876095 4.302472662 9.789566910 H 3.686092895 0.936485536 8.875487696 H 4.921454299 0.582142955 10.094770795 C 7.229214703 4.384190789 6.931248835 C 8.553444161 0.187923589 6.707964303 H 8.410621541 0.965802360 5.942366406 H 9.292623878 4.355281084 6.331287825 H 8.922812080 0.673111416 7.618716798 C 5.094347850 4.352428058 8.243298853 O 3.528259315 1.461358639 5.980579072 O 5.984412502 1.501690860 4.465900881 C 4.102470862 4.934683933 4.119757216 H 3.729838279 4.123900738 3.496713222 C 6.207088119 4.760054704 2.752323229 H 6.900023806 0.586535887 2.292444743 H 6.801807005 3.952523013 3.206523958 H 5.566445602 4.306865594 1.987240869 C 3.258685197 0.504817760 5.150762829 C 1.934455739 4.701084960 5.374047351 H 2.077278359 3.923206189 6.139645248 H 1.195276023 0.533727465 5.750723839 H 1.565087820 4.215897133 4.463294866 C 5.393552061 0.536580491 3.838712812 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.13235, renormalised to 178.00000 total cpu time spent up to now is 14569.8 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 total cpu time spent up to now is 14611.9 secs total energy = -693.89440618 Ry Harris-Foulkes estimate = -693.37410708 Ry estimated scf accuracy < 0.00142997 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.03E-07, avg # of iterations = 4.6 total cpu time spent up to now is 14654.3 secs total energy = -693.89518956 Ry Harris-Foulkes estimate = -693.89778578 Ry estimated scf accuracy < 0.00818351 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.03E-07, avg # of iterations = 4.0 total cpu time spent up to now is 14684.0 secs total energy = -693.89592121 Ry Harris-Foulkes estimate = -693.89602022 Ry estimated scf accuracy < 0.00051592 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.90E-07, avg # of iterations = 2.0 total cpu time spent up to now is 14702.3 secs total energy = -693.89581419 Ry Harris-Foulkes estimate = -693.89594062 Ry estimated scf accuracy < 0.00027820 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 3.9 total cpu time spent up to now is 14729.7 secs total energy = -693.89588507 Ry Harris-Foulkes estimate = -693.89588784 Ry estimated scf accuracy < 0.00000980 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.51E-09, avg # of iterations = 3.1 total cpu time spent up to now is 14755.0 secs total energy = -693.89588622 Ry Harris-Foulkes estimate = -693.89588699 Ry estimated scf accuracy < 0.00000289 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.62E-09, avg # of iterations = 3.0 total cpu time spent up to now is 14775.9 secs total energy = -693.89588615 Ry Harris-Foulkes estimate = -693.89588643 Ry estimated scf accuracy < 0.00000074 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.14E-10, avg # of iterations = 3.9 total cpu time spent up to now is 14802.3 secs total energy = -693.89588628 Ry Harris-Foulkes estimate = -693.89588629 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.01E-12, avg # of iterations = 4.4 Magnetic moment per site: atom: 1 charge: 8.6012 magn: 0.6248 constr: 0.0000 atom: 2 charge: 3.5134 magn: 0.0641 constr: 0.0000 atom: 3 charge: 3.5139 magn: 0.0644 constr: 0.0000 atom: 4 charge: 0.6345 magn: 0.0013 constr: 0.0000 atom: 5 charge: 0.3618 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6456 magn: 0.0017 constr: 0.0000 atom: 7 charge: 0.4290 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.3787 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4034 magn: 0.0004 constr: 0.0000 atom: 10 charge: 0.6232 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6433 magn: 0.0016 constr: 0.0000 atom: 12 charge: 0.3857 magn: -0.0001 constr: 0.0000 atom: 13 charge: 0.4264 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.3896 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6190 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.5134 magn: 0.0641 constr: 0.0000 atom: 17 charge: 3.5139 magn: 0.0644 constr: 0.0000 atom: 18 charge: 0.6345 magn: 0.0013 constr: 0.0000 atom: 19 charge: 0.3618 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6456 magn: 0.0017 constr: 0.0000 atom: 21 charge: 0.4290 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.3787 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4034 magn: 0.0004 constr: 0.0000 atom: 24 charge: 0.6232 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6433 magn: 0.0016 constr: 0.0000 atom: 26 charge: 0.3857 magn: -0.0001 constr: 0.0000 atom: 27 charge: 0.4264 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.3896 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6190 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.6009 magn: 0.6248 constr: 0.0000 atom: 31 charge: 3.5110 magn: 0.0640 constr: 0.0000 atom: 32 charge: 3.5135 magn: 0.0645 constr: 0.0000 atom: 33 charge: 0.6332 magn: 0.0013 constr: 0.0000 atom: 34 charge: 0.3609 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6472 magn: 0.0017 constr: 0.0000 atom: 36 charge: 0.4296 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.3775 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4032 magn: 0.0004 constr: 0.0000 atom: 39 charge: 0.6220 magn: -0.0009 constr: 0.0000 atom: 40 charge: 0.6422 magn: 0.0016 constr: 0.0000 atom: 41 charge: 0.3848 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4252 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.3875 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6193 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.5110 magn: 0.0640 constr: 0.0000 atom: 46 charge: 3.5135 magn: 0.0645 constr: 0.0000 atom: 47 charge: 0.6332 magn: 0.0013 constr: 0.0000 atom: 48 charge: 0.3609 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6472 magn: 0.0017 constr: 0.0000 atom: 50 charge: 0.4296 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.3775 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4032 magn: 0.0004 constr: 0.0000 atom: 53 charge: 0.6220 magn: -0.0009 constr: 0.0000 atom: 54 charge: 0.6422 magn: 0.0016 constr: 0.0000 atom: 55 charge: 0.3848 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4252 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.3875 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6193 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 14838.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1571 0.3518 0.1481 ( 53262 PWs) bands (ev): -20.3424 -20.3393 -20.1912 -20.1882 -19.9566 -19.9540 -19.8712 -19.8685 -13.8932 -13.8742 -13.8155 -13.7887 -12.9120 -12.8622 -12.8425 -12.8213 -11.7543 -11.6755 -11.6536 -11.6496 -8.9152 -8.8442 -8.7584 -8.7456 -8.0530 -8.0192 -7.0449 -7.0085 -6.7212 -6.7104 -6.6871 -6.6802 -6.2191 -6.1935 -6.1023 -6.0785 -5.5957 -5.5344 -5.1758 -5.1418 -5.1005 -5.0490 -4.8166 -4.7557 -4.7279 -4.6519 -4.5248 -4.5018 -4.4523 -4.4232 -4.3157 -4.2811 -4.2000 -4.1325 -3.9444 -3.8654 -3.8223 -3.7797 -3.7684 -3.6308 -3.4970 -3.4672 -3.3804 -3.3521 -3.2768 -3.2569 -2.9066 -2.8941 -2.8588 -2.8523 -2.7196 -2.6938 -1.8259 -1.8226 -1.7514 -1.7464 -1.6109 -1.6055 -1.5631 -1.5527 -1.1984 -1.1826 -0.8842 -0.7871 -0.4327 -0.4287 0.0151 0.0225 0.4516 0.4587 k = 0.1649 0.3518-0.4278 ( 53271 PWs) bands (ev): -20.3421 -20.3395 -20.1912 -20.1882 -19.9565 -19.9541 -19.8711 -19.8685 -13.8952 -13.8725 -13.8118 -13.7922 -12.8929 -12.8799 -12.8480 -12.8182 -11.7310 -11.6895 -11.6659 -11.6461 -8.8922 -8.8474 -8.7772 -8.7485 -8.0410 -8.0287 -7.0453 -7.0095 -6.7187 -6.7142 -6.6861 -6.6795 -6.2182 -6.1884 -6.1025 -6.0861 -5.5989 -5.5283 -5.1601 -5.1485 -5.0872 -5.0779 -4.8016 -4.7739 -4.6920 -4.6437 -4.5389 -4.5271 -4.4530 -4.4252 -4.3053 -4.2451 -4.2027 -4.1835 -3.9454 -3.8924 -3.8056 -3.7910 -3.6960 -3.6684 -3.5001 -3.4566 -3.3785 -3.3587 -3.2678 -3.2663 -2.9038 -2.8910 -2.8630 -2.8594 -2.7117 -2.6944 -1.8260 -1.8242 -1.7509 -1.7476 -1.6153 -1.6055 -1.5617 -1.5520 -1.1932 -1.1891 -0.8633 -0.8045 -0.4332 -0.4248 0.0125 0.0223 0.4485 0.4602 k = 0.1610 0.3518-0.1398 ( 53240 PWs) bands (ev): -20.3423 -20.3393 -20.1912 -20.1881 -19.9565 -19.9541 -19.8712 -19.8684 -13.9012 -13.8474 -13.8412 -13.7818 -12.9066 -12.8594 -12.8441 -12.8288 -11.7345 -11.6846 -11.6632 -11.6503 -8.8920 -8.8487 -8.7674 -8.7573 -8.0578 -8.0119 -7.0625 -6.9906 -6.7219 -6.7088 -6.6906 -6.6776 -6.2122 -6.1933 -6.1131 -6.0763 -5.6243 -5.4857 -5.2040 -5.1800 -5.0767 -4.9964 -4.8452 -4.7824 -4.7262 -4.6175 -4.5263 -4.5210 -4.4347 -4.4295 -4.2988 -4.2718 -4.2208 -4.1432 -3.9458 -3.8866 -3.8141 -3.7833 -3.7381 -3.6352 -3.4937 -3.4746 -3.3758 -3.3553 -3.2775 -3.2555 -2.9061 -2.8941 -2.8603 -2.8561 -2.7146 -2.6953 -1.8268 -1.8219 -1.7526 -1.7450 -1.6081 -1.6059 -1.5641 -1.5542 -1.1979 -1.1856 -0.8536 -0.8144 -0.4328 -0.4291 0.0111 0.0279 0.4495 0.4590 k = 0.1575-1.0556 0.1482 ( 53194 PWs) bands (ev): -20.2964 -20.2934 -20.2251 -20.2225 -19.9178 -19.9151 -19.9014 -19.8991 -13.9244 -13.9233 -13.8131 -13.8119 -12.9076 -12.9070 -12.8480 -12.8472 -11.6829 -11.6818 -11.6485 -11.6474 -8.8324 -8.8316 -8.7422 -8.7411 -7.9595 -7.9579 -6.9789 -6.9774 -6.7065 -6.7045 -6.6399 -6.6386 -6.2595 -6.2580 -6.1398 -6.1386 -5.7021 -5.7000 -5.3103 -5.3057 -5.2263 -5.2257 -5.0060 -5.0050 -4.7220 -4.7199 -4.5669 -4.5659 -4.5002 -4.4986 -4.3542 -4.3535 -4.1514 -4.1506 -3.8887 -3.8880 -3.8681 -3.8669 -3.7112 -3.7107 -3.3508 -3.3490 -3.3072 -3.3065 -3.1282 -3.1270 -2.8391 -2.8370 -2.7469 -2.7465 -2.6382 -2.6366 -1.8743 -1.8732 -1.7351 -1.7334 -1.5943 -1.5928 -1.5163 -1.5147 -1.1147 -1.1130 -0.7846 -0.7839 -0.1617 -0.1602 0.0324 0.0342 0.4662 0.4674 k = 0.1653-1.0556-0.4277 ( 53170 PWs) bands (ev): -20.2964 -20.2934 -20.2251 -20.2225 -19.9178 -19.9151 -19.9014 -19.8991 -13.9245 -13.9235 -13.8129 -13.8117 -12.9059 -12.9054 -12.8496 -12.8488 -11.6812 -11.6801 -11.6501 -11.6489 -8.8308 -8.8300 -8.7437 -8.7426 -7.9613 -7.9597 -6.9737 -6.9721 -6.7069 -6.7048 -6.6395 -6.6382 -6.2512 -6.2496 -6.1531 -6.1520 -5.6945 -5.6923 -5.3151 -5.3103 -5.2495 -5.2489 -4.9972 -4.9962 -4.7104 -4.7073 -4.5779 -4.5761 -4.4827 -4.4812 -4.3125 -4.3113 -4.2011 -4.2006 -3.8967 -3.8959 -3.8696 -3.8683 -3.6972 -3.6964 -3.3526 -3.3500 -3.3136 -3.3128 -3.1272 -3.1250 -2.8402 -2.8381 -2.7190 -2.7179 -2.6616 -2.6593 -1.8752 -1.8742 -1.7351 -1.7334 -1.5948 -1.5932 -1.5149 -1.5134 -1.1143 -1.1126 -0.7856 -0.7849 -0.1598 -0.1583 0.0278 0.0297 0.4684 0.4697 k = 0.1614-1.0556-0.1398 ( 53228 PWs) bands (ev): -20.2964 -20.2934 -20.2251 -20.2225 -19.9178 -19.9151 -19.9014 -19.8991 -13.9243 -13.9233 -13.8132 -13.8120 -12.9064 -12.9059 -12.8491 -12.8483 -11.6818 -11.6807 -11.6495 -11.6484 -8.8319 -8.8312 -8.7427 -8.7416 -7.9596 -7.9580 -6.9779 -6.9764 -6.7066 -6.7045 -6.6398 -6.6385 -6.2532 -6.2514 -6.1484 -6.1470 -5.7080 -5.7059 -5.3006 -5.2960 -5.2246 -5.2238 -5.0049 -5.0039 -4.7374 -4.7352 -4.5601 -4.5584 -4.4980 -4.4969 -4.3242 -4.3233 -4.1936 -4.1930 -3.8764 -3.8756 -3.8619 -3.8604 -3.7167 -3.7159 -3.3417 -3.3396 -3.3207 -3.3206 -3.1279 -3.1267 -2.8392 -2.8371 -2.7261 -2.7255 -2.6557 -2.6541 -1.8729 -1.8719 -1.7351 -1.7334 -1.5952 -1.5937 -1.5162 -1.5147 -1.1145 -1.1128 -0.7844 -0.7837 -0.1638 -0.1623 0.0339 0.0356 0.4668 0.4679 k =-0.4795 0.3520 0.1315 ( 53219 PWs) bands (ev): -20.3421 -20.3395 -20.1912 -20.1882 -19.9565 -19.9541 -19.8711 -19.8685 -13.8950 -13.8719 -13.8123 -13.7927 -12.8994 -12.8847 -12.8396 -12.8138 -11.7105 -11.6890 -11.6757 -11.6599 -8.9075 -8.8510 -8.7584 -8.7431 -8.0412 -8.0279 -7.0463 -7.0107 -6.7168 -6.7145 -6.6881 -6.6815 -6.2131 -6.1836 -6.1038 -6.0956 -5.5980 -5.5252 -5.1761 -5.1444 -5.0956 -5.0489 -4.8274 -4.7955 -4.7010 -4.6553 -4.5158 -4.4954 -4.4380 -4.4288 -4.3135 -4.2732 -4.2261 -4.1481 -3.8961 -3.8711 -3.8056 -3.7944 -3.7229 -3.6939 -3.4974 -3.4660 -3.3820 -3.3625 -3.2660 -3.2596 -2.9033 -2.8993 -2.8582 -2.8557 -2.7081 -2.6889 -1.8253 -1.8231 -1.7512 -1.7479 -1.6082 -1.6060 -1.5591 -1.5565 -1.1932 -1.1887 -0.8707 -0.8125 -0.4355 -0.4265 0.0137 0.0241 0.4522 0.4629 k =-0.4718 0.3520-0.4443 ( 53244 PWs) bands (ev): -20.3421 -20.3395 -20.1913 -20.1881 -19.9568 -19.9539 -19.8711 -19.8685 -13.9038 -13.8453 -13.8372 -13.7854 -12.9055 -12.8751 -12.8545 -12.8014 -11.7265 -11.7041 -11.6568 -11.6483 -8.9358 -8.8305 -8.7466 -8.7456 -8.0473 -8.0215 -7.0659 -6.9946 -6.7174 -6.7136 -6.6910 -6.6785 -6.2279 -6.1683 -6.1070 -6.0916 -5.6258 -5.4713 -5.2183 -5.1703 -5.0534 -5.0496 -4.8305 -4.8210 -4.6908 -4.6168 -4.5079 -4.5038 -4.4487 -4.4440 -4.3219 -4.2597 -4.2521 -4.1058 -3.8967 -3.8714 -3.8044 -3.8018 -3.7460 -3.6797 -3.5079 -3.4503 -3.3907 -3.3591 -3.2640 -3.2610 -2.8979 -2.8948 -2.8630 -2.8583 -2.7169 -2.6797 -1.8268 -1.8231 -1.7526 -1.7467 -1.6139 -1.6091 -1.5562 -1.5525 -1.1936 -1.1854 -0.9017 -0.7845 -0.4367 -0.4220 0.0078 0.0275 0.4473 0.4677 k =-0.4791-1.0555 0.1316 ( 53184 PWs) bands (ev): -20.2964 -20.2934 -20.2251 -20.2225 -19.9177 -19.9151 -19.9014 -19.8991 -13.9258 -13.9247 -13.8117 -13.8105 -12.8997 -12.8992 -12.8561 -12.8554 -11.6711 -11.6700 -11.6598 -11.6589 -8.8135 -8.8127 -8.7620 -8.7609 -7.9624 -7.9609 -6.9737 -6.9722 -6.7045 -6.7024 -6.6397 -6.6384 -6.2622 -6.2605 -6.1366 -6.1354 -5.7000 -5.6977 -5.3158 -5.3124 -5.2182 -5.2166 -5.0319 -5.0305 -4.6746 -4.6717 -4.6016 -4.5995 -4.5015 -4.5004 -4.3074 -4.3064 -4.2048 -4.2042 -3.8981 -3.8973 -3.8686 -3.8675 -3.7018 -3.7011 -3.3324 -3.3300 -3.2971 -3.2963 -3.1420 -3.1418 -2.8396 -2.8374 -2.7286 -2.7278 -2.6638 -2.6614 -1.8727 -1.8716 -1.7343 -1.7326 -1.5961 -1.5946 -1.5169 -1.5154 -1.1139 -1.1123 -0.7770 -0.7764 -0.1610 -0.1595 0.0340 0.0358 0.4617 0.4629 k =-0.4714-1.0554-0.4443 ( 53192 PWs) bands (ev): -20.2964 -20.2934 -20.2251 -20.2225 -19.9177 -19.9151 -19.9014 -19.8991 -13.9260 -13.9250 -13.8113 -13.8101 -12.9004 -12.9001 -12.8553 -12.8547 -11.6723 -11.6716 -11.6583 -11.6578 -8.8125 -8.8117 -8.7628 -8.7617 -7.9643 -7.9628 -6.9689 -6.9673 -6.7048 -6.7028 -6.6393 -6.6381 -6.2660 -6.2646 -6.1329 -6.1321 -5.7021 -5.6996 -5.3100 -5.3064 -5.2486 -5.2477 -4.9983 -4.9970 -4.7013 -4.6982 -4.5901 -4.5877 -4.4886 -4.4877 -4.3392 -4.3385 -4.1618 -4.1606 -3.9301 -3.9291 -3.8652 -3.8634 -3.6916 -3.6910 -3.3440 -3.3423 -3.2865 -3.2859 -3.1363 -3.1361 -2.8401 -2.8380 -2.7465 -2.7463 -2.6481 -2.6459 -1.8739 -1.8729 -1.7351 -1.7334 -1.5985 -1.5970 -1.5136 -1.5120 -1.1145 -1.1128 -0.7767 -0.7761 -0.1613 -0.1598 0.0322 0.0339 0.4623 0.4635 k =-0.1573 0.3519-0.1481 ( 53262 PWs) bands (ev): -20.3424 -20.3393 -20.1912 -20.1882 -19.9566 -19.9540 -19.8712 -19.8684 -13.8932 -13.8741 -13.8154 -13.7888 -12.9119 -12.8626 -12.8422 -12.8212 -11.7543 -11.6754 -11.6539 -11.6494 -8.9149 -8.8446 -8.7591 -8.7448 -8.0531 -8.0190 -7.0447 -7.0087 -6.7210 -6.7106 -6.6868 -6.6805 -6.2202 -6.1923 -6.1023 -6.0787 -5.5950 -5.5352 -5.1749 -5.1406 -5.1022 -5.0490 -4.8171 -4.7553 -4.7283 -4.6512 -4.5262 -4.4998 -4.4524 -4.4241 -4.3158 -4.2812 -4.2000 -4.1323 -3.9433 -3.8655 -3.8226 -3.7803 -3.7682 -3.6310 -3.4976 -3.4665 -3.3816 -3.3514 -3.2768 -3.2569 -2.9060 -2.8938 -2.8611 -2.8509 -2.7196 -2.6935 -1.8264 -1.8220 -1.7511 -1.7467 -1.6097 -1.6069 -1.5625 -1.5531 -1.1985 -1.1825 -0.8843 -0.7869 -0.4327 -0.4289 0.0150 0.0227 0.4504 0.4600 k =-0.1651 0.3519 0.4277 ( 53271 PWs) bands (ev): -20.3421 -20.3395 -20.1912 -20.1882 -19.9565 -19.9541 -19.8711 -19.8685 -13.8955 -13.8721 -13.8120 -13.7921 -12.8927 -12.8801 -12.8481 -12.8179 -11.7311 -11.6892 -11.6663 -11.6460 -8.8919 -8.8475 -8.7782 -8.7476 -8.0417 -8.0279 -7.0452 -7.0097 -6.7171 -6.7158 -6.6859 -6.6797 -6.2189 -6.1877 -6.1014 -6.0872 -5.5996 -5.5276 -5.1595 -5.1492 -5.0869 -5.0775 -4.8019 -4.7737 -4.6907 -4.6454 -4.5407 -4.5272 -4.4510 -4.4254 -4.3049 -4.2449 -4.2033 -4.1836 -3.9443 -3.8926 -3.8076 -3.7892 -3.6954 -3.6692 -3.5016 -3.4550 -3.3796 -3.3580 -3.2697 -3.2642 -2.9020 -2.8924 -2.8625 -2.8603 -2.7119 -2.6938 -1.8270 -1.8232 -1.7509 -1.7476 -1.6139 -1.6073 -1.5599 -1.5533 -1.1940 -1.1883 -0.8634 -0.8044 -0.4327 -0.4254 0.0118 0.0231 0.4478 0.4608 k =-0.1612 0.3519 0.1398 ( 53240 PWs) bands (ev): -20.3423 -20.3393 -20.1912 -20.1881 -19.9565 -19.9542 -19.8712 -19.8684 -13.9013 -13.8473 -13.8412 -13.7819 -12.9066 -12.8596 -12.8441 -12.8286 -11.7344 -11.6848 -11.6626 -11.6506 -8.8913 -8.8495 -8.7675 -8.7569 -8.0578 -8.0118 -7.0624 -6.9908 -6.7214 -6.7093 -6.6906 -6.6776 -6.2128 -6.1928 -6.1129 -6.0765 -5.6244 -5.4857 -5.2034 -5.1800 -5.0766 -4.9970 -4.8456 -4.7813 -4.7261 -4.6171 -4.5260 -4.5248 -4.4320 -4.4293 -4.2993 -4.2724 -4.2206 -4.1430 -3.9450 -3.8867 -3.8150 -3.7822 -3.7392 -3.6349 -3.4956 -3.4728 -3.3780 -3.3534 -3.2766 -3.2561 -2.9056 -2.8939 -2.8627 -2.8546 -2.7145 -2.6952 -1.8272 -1.8215 -1.7524 -1.7451 -1.6078 -1.6063 -1.5639 -1.5544 -1.1982 -1.1853 -0.8533 -0.8145 -0.4334 -0.4286 0.0113 0.0278 0.4489 0.4596 k = 0.4793 0.3517-0.1316 ( 53219 PWs) bands (ev): -20.3421 -20.3395 -20.1912 -20.1882 -19.9565 -19.9541 -19.8711 -19.8685 -13.8951 -13.8716 -13.8126 -13.7925 -12.8993 -12.8848 -12.8395 -12.8138 -11.7104 -11.6892 -11.6756 -11.6600 -8.9072 -8.8514 -8.7574 -8.7439 -8.0411 -8.0280 -7.0465 -7.0105 -6.7171 -6.7141 -6.6878 -6.6817 -6.2135 -6.1830 -6.1039 -6.0956 -5.5986 -5.5245 -5.1757 -5.1464 -5.0933 -5.0496 -4.8294 -4.7937 -4.7002 -4.6564 -4.5169 -4.4920 -4.4398 -4.4287 -4.3142 -4.2726 -4.2265 -4.1478 -3.8952 -3.8718 -3.8039 -3.7960 -3.7237 -3.6935 -3.4967 -3.4669 -3.3805 -3.3638 -3.2639 -3.2617 -2.9043 -2.8979 -2.8605 -2.8537 -2.7078 -2.6892 -1.8258 -1.8226 -1.7512 -1.7479 -1.6087 -1.6054 -1.5593 -1.5565 -1.1928 -1.1891 -0.8709 -0.8124 -0.4348 -0.4272 0.0127 0.0250 0.4521 0.4630 ------ SPIN DOWN ---------- k = 0.1571 0.3518 0.1481 ( 53262 PWs) bands (ev): -20.2275 -20.2244 -20.0779 -20.0750 -19.8368 -19.8342 -19.7456 -19.7429 -13.8642 -13.8455 -13.7871 -13.7603 -12.8811 -12.8323 -12.8092 -12.7891 -11.7386 -11.6595 -11.6374 -11.6332 -8.8938 -8.8207 -8.7233 -8.7099 -7.9442 -7.9093 -6.9690 -6.9312 -6.6112 -6.6028 -6.3057 -6.2900 -6.1755 -6.1483 -6.0653 -6.0438 -5.5794 -5.5180 -5.1562 -5.1244 -5.0884 -5.0296 -4.7983 -4.7356 -4.6801 -4.6192 -4.4356 -4.4147 -4.3999 -4.3708 -4.2892 -4.2624 -4.1809 -4.1175 -3.7989 -3.7784 -3.7371 -3.7298 -3.7054 -3.5924 -3.4349 -3.3954 -3.3428 -3.3128 -3.1534 -3.1208 -2.8562 -2.8378 -2.5898 -2.5832 -1.4590 -1.4488 -1.3864 -1.3797 -1.3617 -1.3493 -1.3065 -1.3031 -1.1116 -1.1079 -0.8953 -0.8869 -0.6730 -0.5800 -0.3196 -0.3155 0.1303 0.1371 2.1049 2.1091 k = 0.1649 0.3518-0.4278 ( 53271 PWs) bands (ev): -20.2273 -20.2247 -20.0779 -20.0749 -19.8367 -19.8343 -19.7456 -19.7430 -13.8665 -13.8436 -13.7833 -13.7639 -12.8632 -12.8477 -12.8160 -12.7858 -11.7151 -11.6733 -11.6499 -11.6299 -8.8716 -8.8261 -8.7397 -8.7120 -7.9321 -7.9191 -6.9695 -6.9322 -6.6094 -6.6054 -6.3015 -6.2922 -6.1721 -6.1443 -6.0665 -6.0520 -5.5827 -5.5114 -5.1466 -5.1285 -5.0679 -5.0633 -4.7784 -4.7597 -4.6513 -4.6114 -4.4490 -4.4389 -4.3919 -4.3644 -4.2861 -4.2288 -4.1899 -4.1696 -3.8029 -3.7571 -3.7477 -3.7334 -3.6584 -3.6176 -3.4430 -3.4021 -3.3335 -3.3093 -3.1420 -3.1334 -2.8511 -2.8407 -2.5879 -2.5855 -1.4562 -1.4507 -1.3845 -1.3832 -1.3585 -1.3542 -1.3085 -1.3029 -1.1116 -1.1066 -0.8936 -0.8903 -0.6535 -0.5964 -0.3209 -0.3132 0.1280 0.1374 2.1014 2.1118 k = 0.1610 0.3518-0.1398 ( 53240 PWs) bands (ev): -20.2275 -20.2244 -20.0780 -20.0749 -19.8367 -19.8344 -19.7456 -19.7429 -13.8723 -13.8184 -13.8131 -13.7534 -12.8758 -12.8278 -12.8142 -12.7949 -11.7186 -11.6683 -11.6471 -11.6340 -8.8704 -8.8281 -8.7305 -8.7204 -7.9494 -7.9017 -6.9875 -6.9124 -6.6125 -6.6010 -6.3119 -6.2868 -6.1639 -6.1456 -6.0789 -6.0436 -5.6085 -5.4690 -5.1887 -5.1561 -5.0644 -4.9787 -4.8295 -4.7608 -4.6793 -4.5877 -4.4454 -4.4233 -4.3803 -4.3700 -4.2808 -4.2513 -4.2036 -4.1321 -3.7937 -3.7753 -3.7514 -3.7281 -3.6738 -3.6063 -3.4300 -3.4103 -3.3364 -3.3129 -3.1492 -3.1249 -2.8534 -2.8394 -2.5900 -2.5839 -1.4582 -1.4477 -1.3862 -1.3809 -1.3620 -1.3480 -1.3080 -1.3032 -1.1107 -1.1089 -0.8957 -0.8885 -0.6433 -0.6072 -0.3192 -0.3163 0.1255 0.1420 2.1027 2.1105 k = 0.1575-1.0556 0.1482 ( 53194 PWs) bands (ev): -20.1803 -20.1774 -20.1126 -20.1100 -19.7973 -19.7947 -19.7763 -19.7740 -13.8962 -13.8952 -13.7851 -13.7839 -12.8793 -12.8787 -12.8138 -12.8130 -11.6670 -11.6660 -11.6321 -11.6310 -8.8123 -8.8116 -8.7054 -8.7044 -7.8472 -7.8457 -6.9000 -6.8985 -6.5568 -6.5556 -6.2875 -6.2858 -6.2166 -6.2151 -6.1056 -6.1045 -5.6880 -5.6859 -5.2935 -5.2889 -5.2041 -5.2032 -4.9817 -4.9808 -4.6825 -4.6801 -4.4664 -4.4649 -4.4512 -4.4494 -4.3415 -4.3408 -4.1396 -4.1389 -3.8273 -3.8254 -3.7574 -3.7571 -3.6507 -3.6503 -3.3111 -3.3108 -3.2494 -3.2472 -3.0149 -3.0139 -2.6254 -2.6228 -2.5583 -2.5560 -1.4426 -1.4417 -1.4279 -1.4263 -1.3307 -1.3290 -1.2961 -1.2954 -1.0919 -1.0900 -0.7284 -0.7264 -0.5775 -0.5768 -0.1305 -0.1290 0.1827 0.1846 2.1100 2.1114 k = 0.1653-1.0556-0.4277 ( 53170 PWs) bands (ev): -20.1803 -20.1773 -20.1126 -20.1100 -19.7973 -19.7947 -19.7763 -19.7740 -13.8964 -13.8954 -13.7850 -13.7838 -12.8777 -12.8771 -12.8154 -12.8146 -11.6654 -11.6643 -11.6338 -11.6326 -8.8108 -8.8101 -8.7068 -8.7058 -7.8491 -7.8476 -6.8946 -6.8930 -6.5564 -6.5552 -6.2881 -6.2863 -6.2068 -6.2052 -6.1209 -6.1198 -5.6820 -5.6798 -5.2985 -5.2939 -5.2219 -5.2216 -4.9732 -4.9722 -4.6794 -4.6764 -4.4753 -4.4739 -4.4287 -4.4277 -4.2993 -4.2983 -4.1908 -4.1903 -3.8313 -3.8295 -3.7388 -3.7384 -3.6620 -3.6616 -3.3043 -3.3036 -3.2633 -3.2611 -3.0082 -3.0063 -2.6253 -2.6227 -2.5584 -2.5562 -1.4605 -1.4593 -1.4098 -1.4085 -1.3315 -1.3298 -1.2958 -1.2951 -1.0916 -1.0897 -0.7278 -0.7258 -0.5786 -0.5777 -0.1289 -0.1274 0.1803 0.1823 2.1108 2.1121 k = 0.1614-1.0556-0.1398 ( 53228 PWs) bands (ev): -20.1803 -20.1774 -20.1126 -20.1100 -19.7973 -19.7947 -19.7763 -19.7740 -13.8961 -13.8952 -13.7852 -13.7840 -12.8782 -12.8777 -12.8148 -12.8141 -11.6659 -11.6648 -11.6332 -11.6320 -8.8119 -8.8112 -8.7059 -8.7048 -7.8473 -7.8458 -6.8989 -6.8975 -6.5568 -6.5555 -6.2875 -6.2858 -6.2086 -6.2069 -6.1159 -6.1146 -5.6943 -5.6922 -5.2835 -5.2789 -5.2043 -5.2034 -4.9789 -4.9778 -4.6925 -4.6901 -4.4776 -4.4763 -4.4344 -4.4340 -4.3114 -4.3106 -4.1822 -4.1817 -3.8258 -3.8240 -3.7224 -3.7216 -3.6752 -3.6745 -3.3066 -3.3059 -3.2567 -3.2541 -3.0126 -3.0116 -2.6251 -2.6226 -2.5579 -2.5557 -1.4525 -1.4513 -1.4161 -1.4148 -1.3330 -1.3313 -1.2960 -1.2953 -1.0919 -1.0900 -0.7284 -0.7264 -0.5768 -0.5761 -0.1316 -0.1301 0.1832 0.1851 2.1107 2.1120 k =-0.4795 0.3520 0.1315 ( 53219 PWs) bands (ev): -20.2273 -20.2246 -20.0780 -20.0749 -19.8367 -19.8343 -19.7456 -19.7429 -13.8662 -13.8431 -13.7838 -13.7643 -12.8695 -12.8531 -12.8073 -12.7813 -11.6943 -11.6733 -11.6594 -11.6439 -8.8858 -8.8302 -8.7208 -8.7072 -7.9323 -7.9184 -6.9705 -6.9331 -6.6091 -6.6052 -6.3036 -6.2953 -6.1678 -6.1385 -6.0685 -6.0615 -5.5816 -5.5078 -5.1619 -5.1263 -5.0738 -5.0313 -4.7977 -4.7794 -4.6608 -4.6181 -4.4291 -4.4073 -4.3836 -4.3724 -4.2935 -4.2539 -4.2110 -4.1347 -3.7701 -3.7481 -3.7296 -3.7115 -3.6756 -3.6598 -3.4384 -3.4088 -3.3427 -3.3231 -3.1379 -3.1307 -2.8492 -2.8438 -2.5861 -2.5840 -1.4498 -1.4491 -1.3872 -1.3846 -1.3537 -1.3509 -1.3086 -1.3029 -1.1112 -1.1063 -0.8934 -0.8896 -0.6602 -0.6047 -0.3216 -0.3137 0.1296 0.1390 2.1015 2.1124 k =-0.4718 0.3520-0.4443 ( 53244 PWs) bands (ev): -20.2273 -20.2246 -20.0781 -20.0748 -19.8370 -19.8341 -19.7456 -19.7429 -13.8751 -13.8162 -13.8090 -13.7571 -12.8764 -12.8416 -12.8233 -12.7689 -11.7104 -11.6886 -11.6403 -11.6321 -8.9140 -8.8092 -8.7104 -8.7090 -7.9387 -7.9115 -6.9910 -6.9162 -6.6109 -6.6041 -6.3063 -6.2915 -6.1810 -6.1222 -6.0722 -6.0590 -5.6099 -5.4537 -5.2039 -5.1490 -5.0393 -5.0282 -4.8052 -4.7965 -4.6542 -4.5880 -4.4195 -4.3982 -4.3976 -4.3954 -4.2978 -4.2452 -4.2375 -4.0905 -3.7691 -3.7658 -3.7350 -3.7304 -3.6670 -3.6449 -3.4489 -3.3941 -3.3487 -3.3179 -3.1416 -3.1274 -2.8512 -2.8413 -2.5862 -2.5834 -1.4516 -1.4506 -1.3863 -1.3836 -1.3567 -1.3523 -1.3103 -1.2992 -1.1132 -1.1031 -0.8937 -0.8887 -0.6882 -0.5770 -0.3235 -0.3109 0.1239 0.1431 2.0965 2.1178 k =-0.4791-1.0555 0.1316 ( 53184 PWs) bands (ev): -20.1803 -20.1774 -20.1126 -20.1100 -19.7973 -19.7947 -19.7763 -19.7740 -13.8976 -13.8966 -13.7837 -13.7825 -12.8714 -12.8708 -12.8220 -12.8213 -11.6551 -11.6541 -11.6436 -11.6427 -8.7937 -8.7929 -8.7251 -8.7241 -7.8501 -7.8487 -6.8951 -6.8936 -6.5566 -6.5554 -6.2827 -6.2810 -6.2177 -6.2161 -6.1041 -6.1029 -5.6872 -5.6849 -5.3000 -5.2965 -5.1983 -5.1966 -5.0076 -5.0063 -4.6430 -4.6402 -4.5049 -4.5030 -4.4390 -4.4385 -4.2904 -4.2898 -4.1932 -4.1924 -3.8316 -3.8296 -3.7516 -3.7509 -3.6663 -3.6658 -3.2869 -3.2861 -3.2358 -3.2335 -3.0282 -3.0281 -2.6256 -2.6229 -2.5576 -2.5554 -1.4491 -1.4478 -1.4261 -1.4248 -1.3335 -1.3318 -1.2959 -1.2952 -1.0925 -1.0906 -0.7277 -0.7257 -0.5710 -0.5703 -0.1297 -0.1282 0.1832 0.1850 2.1098 2.1111 k =-0.4714-1.0554-0.4443 ( 53192 PWs) bands (ev): -20.1803 -20.1774 -20.1126 -20.1100 -19.7973 -19.7947 -19.7763 -19.7740 -13.8979 -13.8969 -13.7833 -13.7822 -12.8720 -12.8716 -12.8213 -12.8207 -11.6563 -11.6557 -11.6420 -11.6415 -8.7926 -8.7918 -8.7259 -8.7250 -7.8521 -7.8506 -6.8899 -6.8883 -6.5563 -6.5552 -6.2834 -6.2816 -6.2228 -6.2216 -6.0992 -6.0985 -5.6893 -5.6868 -5.2948 -5.2913 -5.2285 -5.2278 -4.9712 -4.9701 -4.6675 -4.6645 -4.4905 -4.4879 -4.4340 -4.4330 -4.3253 -4.3248 -4.1503 -4.1491 -3.8304 -3.8285 -3.7849 -3.7844 -3.6477 -3.6475 -3.2964 -3.2960 -3.2285 -3.2268 -3.0257 -3.0256 -2.6280 -2.6255 -2.5558 -2.5538 -1.4424 -1.4413 -1.4345 -1.4334 -1.3307 -1.3291 -1.2972 -1.2966 -1.0926 -1.0907 -0.7280 -0.7260 -0.5701 -0.5693 -0.1294 -0.1279 0.1814 0.1833 2.1093 2.1107 k =-0.1573 0.3519-0.1481 ( 53262 PWs) bands (ev): -20.2275 -20.2244 -20.0779 -20.0750 -19.8368 -19.8342 -19.7456 -19.7429 -13.8643 -13.8455 -13.7869 -13.7604 -12.8810 -12.8328 -12.8089 -12.7890 -11.7386 -11.6594 -11.6377 -11.6330 -8.8935 -8.8212 -8.7240 -8.7091 -7.9444 -7.9091 -6.9689 -6.9314 -6.6110 -6.6030 -6.3056 -6.2901 -6.1766 -6.1471 -6.0653 -6.0439 -5.5788 -5.5188 -5.1555 -5.1227 -5.0904 -5.0297 -4.7988 -4.7351 -4.6805 -4.6186 -4.4370 -4.4137 -4.3990 -4.3716 -4.2891 -4.2625 -4.1809 -4.1175 -3.7987 -3.7780 -3.7369 -3.7300 -3.7058 -3.5923 -3.4357 -3.3944 -3.3443 -3.3119 -3.1537 -3.1205 -2.8557 -2.8383 -2.5904 -2.5826 -1.4598 -1.4482 -1.3867 -1.3795 -1.3612 -1.3495 -1.3058 -1.3038 -1.1122 -1.1072 -0.8952 -0.8869 -0.6730 -0.5798 -0.3193 -0.3161 0.1302 0.1373 2.1036 2.1104 k =-0.1651 0.3519 0.4277 ( 53271 PWs) bands (ev): -20.2273 -20.2246 -20.0779 -20.0749 -19.8367 -19.8343 -19.7456 -19.7430 -13.8667 -13.8432 -13.7835 -13.7638 -12.8630 -12.8479 -12.8162 -12.7856 -11.7152 -11.6729 -11.6502 -11.6297 -8.8713 -8.8263 -8.7406 -8.7112 -7.9327 -7.9184 -6.9695 -6.9323 -6.6091 -6.6057 -6.3007 -6.2932 -6.1727 -6.1436 -6.0654 -6.0532 -5.5834 -5.5108 -5.1460 -5.1293 -5.0680 -5.0624 -4.7788 -4.7594 -4.6500 -4.6130 -4.4521 -4.4383 -4.3888 -4.3653 -4.2855 -4.2287 -4.1906 -4.1697 -3.8025 -3.7585 -3.7465 -3.7332 -3.6581 -3.6178 -3.4442 -3.4007 -3.3358 -3.3075 -3.1424 -3.1330 -2.8501 -2.8417 -2.5883 -2.5851 -1.4572 -1.4500 -1.3858 -1.3817 -1.3571 -1.3554 -1.3086 -1.3028 -1.1120 -1.1063 -0.8946 -0.8893 -0.6534 -0.5964 -0.3202 -0.3140 0.1276 0.1378 2.1010 2.1122 k =-0.1612 0.3519 0.1398 ( 53240 PWs) bands (ev): -20.2275 -20.2244 -20.0780 -20.0749 -19.8367 -19.8344 -19.7456 -19.7429 -13.8724 -13.8183 -13.8131 -13.7535 -12.8757 -12.8281 -12.8141 -12.7948 -11.7185 -11.6686 -11.6466 -11.6344 -8.8698 -8.8289 -8.7309 -8.7199 -7.9494 -7.9016 -6.9874 -6.9126 -6.6125 -6.6011 -6.3114 -6.2876 -6.1639 -6.1454 -6.0787 -6.0438 -5.6085 -5.4690 -5.1881 -5.1559 -5.0644 -4.9793 -4.8300 -4.7598 -4.6790 -4.5875 -4.4481 -4.4241 -4.3807 -4.3662 -4.2809 -4.2524 -4.2034 -4.1320 -3.7929 -3.7760 -3.7523 -3.7274 -3.6739 -3.6059 -3.4314 -3.4091 -3.3386 -3.3108 -3.1492 -3.1250 -2.8521 -2.8406 -2.5903 -2.5836 -1.4589 -1.4470 -1.3860 -1.3811 -1.3614 -1.3483 -1.3074 -1.3039 -1.1112 -1.1084 -0.8962 -0.8880 -0.6432 -0.6072 -0.3196 -0.3160 0.1257 0.1419 2.1024 2.1107 k = 0.4793 0.3517-0.1316 ( 53219 PWs) bands (ev): -20.2273 -20.2246 -20.0780 -20.0749 -19.8367 -19.8343 -19.7456 -19.7429 -13.8664 -13.8429 -13.7841 -13.7641 -12.8694 -12.8532 -12.8072 -12.7813 -11.6942 -11.6734 -11.6593 -11.6439 -8.8855 -8.8306 -8.7199 -8.7079 -7.9323 -7.9185 -6.9707 -6.9330 -6.6089 -6.6054 -6.3044 -6.2943 -6.1685 -6.1378 -6.0689 -6.0612 -5.5822 -5.5072 -5.1615 -5.1285 -5.0717 -5.0317 -4.7996 -4.7776 -4.6600 -4.6193 -4.4290 -4.4053 -4.3860 -4.3714 -4.2944 -4.2532 -4.2115 -4.1346 -3.7677 -3.7498 -3.7293 -3.7128 -3.6753 -3.6595 -3.4382 -3.4092 -3.3410 -3.3246 -3.1384 -3.1302 -2.8489 -2.8440 -2.5867 -2.5834 -1.4505 -1.4483 -1.3865 -1.3853 -1.3538 -1.3506 -1.3083 -1.3032 -1.1117 -1.1059 -0.8925 -0.8904 -0.6604 -0.6045 -0.3207 -0.3147 0.1290 0.1396 2.1013 2.1126 highest occupied, lowest unoccupied level (ev): 0.4697 2.0965 ! total energy = -693.89588628 Ry Harris-Foulkes estimate = -693.89588629 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -788.54980479 Ry hartree contribution = 464.22869424 Ry xc contribution = -174.37450061 Ry ewald contribution = -195.20027512 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 9 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00012767 -0.00012415 -0.00030947 atom 3 type 3 force = -0.00035583 -0.00034539 0.00016500 atom 4 type 2 force = -0.00001138 -0.00000455 -0.00006888 atom 5 type 4 force = -0.00032708 0.00009810 0.00017060 atom 6 type 2 force = -0.00018908 0.00020777 -0.00014332 atom 7 type 4 force = -0.00012042 -0.00001083 0.00004098 atom 8 type 4 force = -0.00016857 -0.00042013 0.00037912 atom 9 type 4 force = -0.00019543 -0.00008119 -0.00044038 atom 10 type 2 force = -0.00015376 -0.00036462 0.00017454 atom 11 type 2 force = -0.00022264 -0.00003363 0.00005925 atom 12 type 4 force = 0.00003277 -0.00007828 0.00027445 atom 13 type 4 force = -0.00008203 0.00016761 -0.00002487 atom 14 type 4 force = 0.00014504 -0.00016875 -0.00042320 atom 15 type 2 force = 0.00008821 0.00000771 0.00028245 atom 16 type 3 force = -0.00012767 0.00012415 0.00030947 atom 17 type 3 force = 0.00035583 0.00034539 -0.00016500 atom 18 type 2 force = 0.00001138 0.00000455 0.00006888 atom 19 type 4 force = 0.00032708 -0.00009810 -0.00017060 atom 20 type 2 force = 0.00018908 -0.00020777 0.00014332 atom 21 type 4 force = 0.00012042 0.00001083 -0.00004098 atom 22 type 4 force = 0.00016857 0.00042013 -0.00037912 atom 23 type 4 force = 0.00019543 0.00008119 0.00044038 atom 24 type 2 force = 0.00015376 0.00036462 -0.00017454 atom 25 type 2 force = 0.00022264 0.00003363 -0.00005925 atom 26 type 4 force = -0.00003277 0.00007828 -0.00027445 atom 27 type 4 force = 0.00008203 -0.00016761 0.00002487 atom 28 type 4 force = -0.00014504 0.00016875 0.00042320 atom 29 type 2 force = -0.00008821 -0.00000771 -0.00028245 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = -0.00014222 -0.00028021 0.00018331 atom 32 type 3 force = 0.00013223 -0.00008005 -0.00022472 atom 33 type 2 force = 0.00014248 0.00003379 0.00005590 atom 34 type 4 force = 0.00029205 0.00012849 -0.00002624 atom 35 type 2 force = 0.00028636 0.00036464 0.00000617 atom 36 type 4 force = 0.00006190 -0.00010646 0.00000353 atom 37 type 4 force = 0.00017917 -0.00049416 -0.00019240 atom 38 type 4 force = 0.00027280 -0.00016126 0.00034821 atom 39 type 2 force = 0.00016119 -0.00014037 -0.00000946 atom 40 type 2 force = 0.00012065 -0.00001608 -0.00011443 atom 41 type 4 force = 0.00002352 -0.00013990 -0.00021776 atom 42 type 4 force = 0.00006834 0.00019913 -0.00007858 atom 43 type 4 force = -0.00018997 -0.00007798 0.00039427 atom 44 type 2 force = -0.00026947 0.00015183 -0.00027133 atom 45 type 3 force = 0.00014222 0.00028021 -0.00018331 atom 46 type 3 force = -0.00013223 0.00008005 0.00022472 atom 47 type 2 force = -0.00014248 -0.00003379 -0.00005590 atom 48 type 4 force = -0.00029205 -0.00012849 0.00002624 atom 49 type 2 force = -0.00028636 -0.00036464 -0.00000617 atom 50 type 4 force = -0.00006190 0.00010646 -0.00000353 atom 51 type 4 force = -0.00017917 0.00049416 0.00019240 atom 52 type 4 force = -0.00027280 0.00016126 -0.00034821 atom 53 type 2 force = -0.00016119 0.00014037 0.00000946 atom 54 type 2 force = -0.00012065 0.00001608 0.00011443 atom 55 type 4 force = -0.00002352 0.00013990 0.00021776 atom 56 type 4 force = -0.00006834 -0.00019913 0.00007858 atom 57 type 4 force = 0.00018997 0.00007798 -0.00039427 atom 58 type 2 force = 0.00026947 -0.00015183 0.00027133 Total force = 0.002679 Total SCF correction = 0.000142 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.15 -0.00000152 0.00000004 0.00000363 -0.22 0.01 0.53 0.00000004 -0.00000039 0.00000040 0.01 -0.06 0.06 0.00000363 0.00000040 -0.00000112 0.53 0.06 -0.16 number of scf cycles = 43 number of bfgs steps = 42 enthalpy old = -693.8958534222 Ry enthalpy new = -693.8958862833 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0106082029 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 4254.66933 a.u.^3 ( 630.47694 Ang^3 ) density = 1.37884 g/cm^3 CELL_PARAMETERS (angstrom) 10.797960926 0.003284554 0.145493954 0.001531399 4.889442287 0.000298331 -0.310307063 0.000475797 11.937574304 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.769106100 0.982614557 12.018171401 O 0.435310669 0.951352408 10.370822766 C 9.345736378 2.399820612 10.162302120 H 8.973198796 3.210462572 9.538953081 C 0.650711794 2.571558672 8.648441428 H 1.343679026 1.857980098 8.188976074 H 1.247177720 3.379733334 9.098540559 H 0.007221273 3.022101324 7.884010884 C 8.501749257 1.942306949 11.191504496 C 7.177205054 2.633237672 11.414887417 H 7.633437819 3.410328572 0.242796784 H 6.439025169 1.916542769 11.792988094 H 6.808142548 3.119786364 10.504523074 C -0.158324262 1.912032144 9.739129123 O 1.720079163 3.910588081 0.065195188 O 10.053874594 3.941850230 1.712543833 C 1.143448885 2.493382026 1.921064480 H 1.515986467 1.682740066 2.544413508 C 9.838473469 2.321643966 3.434925161 H 9.145506238 3.035222540 3.894390526 H 9.242007543 1.513469303 2.984826030 H 10.481964000 1.871101314 4.199355716 C 1.987436006 2.950895689 0.891862093 C 3.311980209 2.259964966 0.668479172 H 2.855747444 1.482874065 11.840569815 H 4.050160095 2.976659869 0.290378506 H 3.681042715 1.773416274 1.578843515 C 10.647509525 2.981170494 2.344237477 Cu 5.244592637 2.446601319 6.041683295 O 6.959636765 3.430242010 6.101343060 O 4.504558720 3.389134026 7.616825576 C 6.386460339 -0.048129774 7.963089465 H 6.758900685 0.763341101 8.585291729 C 4.282838134 0.127780911 9.330441791 H 3.589246208 4.305958625 9.790719762 H 3.688970837 0.934572610 8.874565117 H 4.923519388 0.581444063 10.095378306 C 7.229814648 4.386323948 6.931625899 C 8.553584256 0.186577301 6.708489556 H 8.409703673 0.964454233 5.943050602 H 9.292586790 4.358056370 6.331410784 H 8.923095437 0.671794445 7.619447564 C 5.095497792 4.354144461 8.244044601 O 3.529548508 1.462960628 5.982023529 O 5.984626543 1.504068612 4.466541024 C 4.102724924 4.941332412 4.120277124 H 3.730284578 4.129861537 3.498074860 C 6.206347140 4.765421727 2.752924808 H 6.899939055 0.587244013 2.292646827 H 6.800214426 3.958630028 3.208801472 H 5.565665875 4.311758575 1.987988293 C 3.259370615 0.506878690 5.151740701 C 1.935601007 4.706625337 5.374877033 H 2.079481590 3.928748405 6.140315987 H 1.196598473 0.535146268 5.751955815 H 1.566089826 4.221408193 4.463919035 C 5.393687482 0.539058177 3.839321998 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.16048, renormalised to 178.00000 total cpu time spent up to now is 14858.7 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 total cpu time spent up to now is 14901.1 secs total energy = -693.89372764 Ry Harris-Foulkes estimate = -693.26265136 Ry estimated scf accuracy < 0.00203957 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 4.6 total cpu time spent up to now is 14943.8 secs total energy = -693.89490889 Ry Harris-Foulkes estimate = -693.89867234 Ry estimated scf accuracy < 0.01190311 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 4.0 total cpu time spent up to now is 14973.8 secs total energy = -693.89597638 Ry Harris-Foulkes estimate = -693.89610541 Ry estimated scf accuracy < 0.00077370 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.35E-07, avg # of iterations = 1.3 total cpu time spent up to now is 14991.2 secs total energy = -693.89578911 Ry Harris-Foulkes estimate = -693.89599815 Ry estimated scf accuracy < 0.00046584 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.62E-07, avg # of iterations = 3.3 total cpu time spent up to now is 15017.4 secs total energy = -693.89589844 Ry Harris-Foulkes estimate = -693.89590025 Ry estimated scf accuracy < 0.00000669 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.76E-09, avg # of iterations = 4.6 total cpu time spent up to now is 15052.5 secs total energy = -693.89590127 Ry Harris-Foulkes estimate = -693.89590220 Ry estimated scf accuracy < 0.00000421 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.37E-09, avg # of iterations = 2.0 total cpu time spent up to now is 15071.1 secs total energy = -693.89590087 Ry Harris-Foulkes estimate = -693.89590142 Ry estimated scf accuracy < 0.00000163 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.17E-10, avg # of iterations = 3.6 total cpu time spent up to now is 15095.6 secs total energy = -693.89590112 Ry Harris-Foulkes estimate = -693.89590115 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.60E-11, avg # of iterations = 4.4 total cpu time spent up to now is 15128.3 secs total energy = -693.89590113 Ry Harris-Foulkes estimate = -693.89590114 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 10 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.57E-11, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 8.6027 magn: 0.6248 constr: 0.0000 atom: 2 charge: 3.5153 magn: 0.0641 constr: 0.0000 atom: 3 charge: 3.5155 magn: 0.0644 constr: 0.0000 atom: 4 charge: 0.6343 magn: 0.0013 constr: 0.0000 atom: 5 charge: 0.3605 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6458 magn: 0.0017 constr: 0.0000 atom: 7 charge: 0.4290 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.3771 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4031 magn: 0.0004 constr: 0.0000 atom: 10 charge: 0.6235 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6435 magn: 0.0016 constr: 0.0000 atom: 12 charge: 0.3845 magn: -0.0001 constr: 0.0000 atom: 13 charge: 0.4266 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.3890 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6192 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.5153 magn: 0.0641 constr: 0.0000 atom: 17 charge: 3.5155 magn: 0.0644 constr: 0.0000 atom: 18 charge: 0.6343 magn: 0.0013 constr: 0.0000 atom: 19 charge: 0.3605 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6458 magn: 0.0017 constr: 0.0000 atom: 21 charge: 0.4290 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.3771 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4031 magn: 0.0004 constr: 0.0000 atom: 24 charge: 0.6235 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6435 magn: 0.0016 constr: 0.0000 atom: 26 charge: 0.3845 magn: -0.0001 constr: 0.0000 atom: 27 charge: 0.4266 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.3890 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6192 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.6024 magn: 0.6248 constr: 0.0000 atom: 31 charge: 3.5124 magn: 0.0640 constr: 0.0000 atom: 32 charge: 3.5151 magn: 0.0645 constr: 0.0000 atom: 33 charge: 0.6330 magn: 0.0013 constr: 0.0000 atom: 34 charge: 0.3595 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6474 magn: 0.0017 constr: 0.0000 atom: 36 charge: 0.4296 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.3759 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4031 magn: 0.0004 constr: 0.0000 atom: 39 charge: 0.6224 magn: -0.0009 constr: 0.0000 atom: 40 charge: 0.6423 magn: 0.0016 constr: 0.0000 atom: 41 charge: 0.3837 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4252 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.3868 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6195 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.5124 magn: 0.0640 constr: 0.0000 atom: 46 charge: 3.5151 magn: 0.0645 constr: 0.0000 atom: 47 charge: 0.6330 magn: 0.0013 constr: 0.0000 atom: 48 charge: 0.3595 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6474 magn: 0.0017 constr: 0.0000 atom: 50 charge: 0.4296 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.3759 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4031 magn: 0.0004 constr: 0.0000 atom: 53 charge: 0.6224 magn: -0.0009 constr: 0.0000 atom: 54 charge: 0.6423 magn: 0.0016 constr: 0.0000 atom: 55 charge: 0.3837 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4252 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.3868 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6195 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 15154.0 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1571 0.3515 0.1481 ( 53262 PWs) bands (ev): -20.3480 -20.3459 -20.1968 -20.1950 -19.9619 -19.9601 -19.8765 -19.8749 -13.9002 -13.8813 -13.8226 -13.7960 -12.9184 -12.8687 -12.8493 -12.8281 -11.7589 -11.6804 -11.6587 -11.6546 -8.9200 -8.8490 -8.7634 -8.7507 -8.0594 -8.0259 -7.0502 -7.0140 -6.7277 -6.7171 -6.6933 -6.6866 -6.2242 -6.1986 -6.1075 -6.0837 -5.6023 -5.5410 -5.1829 -5.1484 -5.1082 -5.0563 -4.8229 -4.7619 -4.7339 -4.6585 -4.5306 -4.5075 -4.4574 -4.4291 -4.3218 -4.2855 -4.2051 -4.1373 -3.9495 -3.8706 -3.8283 -3.7866 -3.7737 -3.6359 -3.5031 -3.4734 -3.3877 -3.3591 -3.2838 -3.2639 -2.9121 -2.8996 -2.8658 -2.8590 -2.7241 -2.6983 -1.8317 -1.8286 -1.7573 -1.7524 -1.6167 -1.6115 -1.5692 -1.5590 -1.2035 -1.1878 -0.8899 -0.7925 -0.4382 -0.4341 0.0093 0.0168 0.4465 0.4535 k = 0.1649 0.3515-0.4277 ( 53271 PWs) bands (ev): -20.3477 -20.3462 -20.1969 -20.1950 -19.9618 -19.9602 -19.8765 -19.8749 -13.9022 -13.8796 -13.8190 -13.7994 -12.8996 -12.8863 -12.8547 -12.8250 -11.7357 -11.6945 -11.6709 -11.6511 -8.8971 -8.8523 -8.7821 -8.7535 -8.0476 -8.0352 -7.0506 -7.0150 -6.7251 -6.7210 -6.6924 -6.6859 -6.2234 -6.1935 -6.1076 -6.0913 -5.6053 -5.5350 -5.1674 -5.1553 -5.0942 -5.0855 -4.8076 -4.7808 -4.6976 -4.6505 -4.5443 -4.5326 -4.4583 -4.4313 -4.3107 -4.2499 -4.2072 -4.1888 -3.9504 -3.8975 -3.8122 -3.7977 -3.7009 -3.6735 -3.5062 -3.4631 -3.3855 -3.3656 -3.2747 -3.2733 -2.9089 -2.8966 -2.8698 -2.8665 -2.7162 -2.6990 -1.8319 -1.8302 -1.7569 -1.7537 -1.6211 -1.6115 -1.5678 -1.5582 -1.1983 -1.1943 -0.8689 -0.8101 -0.4387 -0.4302 0.0067 0.0166 0.4434 0.4550 k = 0.1610 0.3515-0.1398 ( 53240 PWs) bands (ev): -20.3480 -20.3459 -20.1969 -20.1949 -19.9617 -19.9603 -19.8765 -19.8749 -13.9082 -13.8546 -13.8482 -13.7891 -12.9131 -12.8661 -12.8509 -12.8355 -11.7392 -11.6895 -11.6681 -11.6554 -8.8967 -8.8537 -8.7724 -8.7621 -8.0642 -8.0186 -7.0677 -6.9961 -6.7284 -6.7155 -6.6968 -6.6840 -6.2174 -6.1985 -6.1181 -6.0816 -5.6308 -5.4924 -5.2115 -5.1863 -5.0842 -5.0037 -4.8527 -4.7882 -4.7312 -4.6243 -4.5318 -4.5267 -4.4406 -4.4351 -4.3031 -4.2771 -4.2264 -4.1481 -3.9509 -3.8915 -3.8207 -3.7898 -3.7434 -3.6402 -3.4999 -3.4808 -3.3831 -3.3621 -3.2843 -3.2625 -2.9116 -2.8994 -2.8674 -2.8629 -2.7191 -2.6999 -1.8326 -1.8279 -1.7585 -1.7511 -1.6139 -1.6119 -1.5702 -1.5604 -1.2030 -1.1907 -0.8592 -0.8199 -0.4383 -0.4346 0.0053 0.0222 0.4444 0.4539 k = 0.1575-1.0548 0.1481 ( 53194 PWs) bands (ev): -20.3023 -20.3005 -20.2306 -20.2292 -19.9232 -19.9216 -19.9066 -19.9053 -13.9314 -13.9301 -13.8202 -13.8188 -12.9143 -12.9132 -12.8549 -12.8536 -11.6878 -11.6868 -11.6536 -11.6525 -8.8372 -8.8366 -8.7472 -8.7463 -7.9661 -7.9648 -6.9847 -6.9832 -6.7132 -6.7116 -6.6463 -6.6453 -6.2643 -6.2630 -6.1445 -6.1435 -5.7080 -5.7059 -5.3162 -5.3122 -5.2325 -5.2317 -5.0108 -5.0095 -4.7289 -4.7268 -4.5727 -4.5716 -4.5066 -4.5047 -4.3584 -4.3578 -4.1564 -4.1556 -3.8943 -3.8934 -3.8740 -3.8730 -3.7164 -3.7152 -3.3569 -3.3554 -3.3137 -3.3130 -3.1345 -3.1336 -2.8460 -2.8441 -2.7519 -2.7517 -2.6444 -2.6433 -1.8801 -1.8791 -1.7412 -1.7396 -1.6003 -1.5990 -1.5227 -1.5213 -1.1201 -1.1185 -0.7901 -0.7893 -0.1684 -0.1670 0.0261 0.0278 0.4609 0.4622 k = 0.1653-1.0547-0.4277 ( 53170 PWs) bands (ev): -20.3023 -20.3005 -20.2306 -20.2292 -19.9232 -19.9216 -19.9066 -19.9053 -13.9315 -13.9303 -13.8200 -13.8186 -12.9127 -12.9116 -12.8566 -12.8552 -11.6862 -11.6852 -11.6552 -11.6541 -8.8356 -8.8350 -8.7487 -8.7478 -7.9679 -7.9666 -6.9796 -6.9780 -6.7135 -6.7119 -6.6459 -6.6449 -6.2561 -6.2547 -6.1577 -6.1568 -5.7005 -5.6983 -5.3212 -5.3170 -5.2559 -5.2545 -5.0018 -5.0005 -4.7177 -4.7146 -4.5834 -4.5818 -4.4892 -4.4874 -4.3168 -4.3157 -4.2057 -4.2056 -3.9020 -3.9009 -3.8759 -3.8745 -3.7025 -3.7012 -3.3591 -3.3569 -3.3194 -3.3187 -3.1335 -3.1317 -2.8471 -2.8451 -2.7238 -2.7228 -2.6681 -2.6663 -1.8810 -1.8801 -1.7412 -1.7396 -1.6008 -1.5994 -1.5214 -1.5200 -1.1197 -1.1181 -0.7911 -0.7902 -0.1665 -0.1650 0.0215 0.0233 0.4631 0.4645 k = 0.1614-1.0548-0.1398 ( 53228 PWs) bands (ev): -20.3023 -20.3005 -20.2306 -20.2292 -19.9232 -19.9216 -19.9066 -19.9053 -13.9313 -13.9301 -13.8203 -13.8189 -12.9132 -12.9121 -12.8561 -12.8547 -11.6868 -11.6857 -11.6546 -11.6535 -8.8367 -8.8362 -8.7478 -8.7469 -7.9661 -7.9649 -6.9838 -6.9823 -6.7132 -6.7116 -6.6462 -6.6452 -6.2580 -6.2565 -6.1530 -6.1518 -5.7139 -5.7119 -5.3066 -5.3027 -5.2306 -5.2299 -5.0097 -5.0084 -4.7444 -4.7421 -4.5657 -4.5644 -4.5044 -4.5030 -4.3284 -4.3276 -4.1984 -4.1980 -3.8825 -3.8814 -3.8679 -3.8661 -3.7216 -3.7203 -3.3481 -3.3465 -3.3268 -3.3265 -3.1342 -3.1332 -2.8461 -2.8441 -2.7311 -2.7305 -2.6621 -2.6610 -1.8787 -1.8778 -1.7411 -1.7395 -1.6012 -1.5999 -1.5226 -1.5213 -1.1199 -1.1182 -0.7899 -0.7891 -0.1704 -0.1691 0.0276 0.0292 0.4615 0.4627 k =-0.4795 0.3517 0.1315 ( 53219 PWs) bands (ev): -20.3477 -20.3462 -20.1969 -20.1950 -19.9618 -19.9602 -19.8765 -19.8749 -13.9020 -13.8790 -13.8195 -13.7999 -12.9060 -12.8911 -12.8464 -12.8207 -11.7153 -11.6939 -11.6807 -11.6649 -8.9123 -8.8560 -8.7632 -8.7482 -8.0477 -8.0345 -7.0517 -7.0161 -6.7233 -6.7213 -6.6943 -6.6879 -6.2182 -6.1887 -6.1089 -6.1008 -5.6046 -5.5319 -5.1828 -5.1516 -5.1035 -5.0560 -4.8334 -4.8020 -4.7065 -4.6621 -4.5213 -4.5012 -4.4435 -4.4346 -4.3187 -4.2779 -4.2310 -4.1533 -3.9017 -3.8764 -3.8119 -3.8012 -3.7279 -3.6989 -3.5034 -3.4724 -3.3888 -3.3697 -3.2727 -3.2667 -2.9089 -2.9044 -2.8652 -2.8625 -2.7126 -2.6934 -1.8311 -1.8291 -1.7571 -1.7540 -1.6141 -1.6119 -1.5652 -1.5628 -1.1984 -1.1938 -0.8763 -0.8180 -0.4410 -0.4320 0.0079 0.0183 0.4471 0.4577 k =-0.4717 0.3517-0.4443 ( 53244 PWs) bands (ev): -20.3477 -20.3462 -20.1970 -20.1949 -19.9621 -19.9599 -19.8765 -19.8749 -13.9108 -13.8526 -13.8443 -13.7926 -12.9120 -12.8817 -12.8612 -12.8084 -11.7312 -11.7089 -11.6619 -11.6533 -8.9405 -8.8354 -8.7516 -8.7505 -8.0539 -8.0281 -7.0712 -7.0001 -6.7239 -6.7203 -6.6972 -6.6849 -6.2329 -6.1735 -6.1121 -6.0968 -5.6322 -5.4781 -5.2256 -5.1773 -5.0611 -5.0564 -4.8378 -4.8265 -4.6957 -4.6238 -4.5134 -4.5103 -4.4550 -4.4484 -4.3282 -4.2645 -4.2561 -4.1111 -3.9019 -3.8769 -3.8108 -3.8086 -3.7510 -3.6845 -3.5136 -3.4571 -3.3975 -3.3661 -3.2708 -3.2682 -2.9033 -2.9001 -2.8698 -2.8654 -2.7214 -2.6843 -1.8326 -1.8291 -1.7585 -1.7527 -1.6197 -1.6151 -1.5624 -1.5587 -1.1988 -1.1906 -0.9073 -0.7900 -0.4422 -0.4274 0.0020 0.0218 0.4423 0.4625 k =-0.4790-1.0546 0.1316 ( 53184 PWs) bands (ev): -20.3023 -20.3005 -20.2306 -20.2291 -19.9232 -19.9216 -19.9066 -19.9053 -13.9328 -13.9315 -13.8188 -13.8174 -12.9065 -12.9054 -12.8630 -12.8618 -11.6761 -11.6751 -11.6649 -11.6641 -8.8184 -8.8178 -8.7670 -8.7661 -7.9690 -7.9677 -6.9796 -6.9781 -6.7111 -6.7095 -6.6461 -6.6451 -6.2671 -6.2656 -6.1412 -6.1401 -5.7059 -5.7037 -5.3219 -5.3191 -5.2243 -5.2229 -5.0366 -5.0350 -4.6817 -4.6789 -4.6069 -4.6051 -4.5078 -4.5062 -4.3121 -4.3111 -4.2093 -4.2089 -3.9035 -3.9025 -3.8748 -3.8738 -3.7068 -3.7057 -3.3391 -3.3370 -3.3033 -3.3025 -3.1482 -3.1480 -2.8465 -2.8445 -2.7333 -2.7325 -2.6704 -2.6685 -1.8785 -1.8776 -1.7404 -1.7388 -1.6021 -1.6008 -1.5234 -1.5219 -1.1194 -1.1177 -0.7825 -0.7817 -0.1677 -0.1662 0.0277 0.0293 0.4565 0.4577 k =-0.4713-1.0545-0.4442 ( 53192 PWs) bands (ev): -20.3023 -20.3005 -20.2306 -20.2291 -19.9232 -19.9216 -19.9066 -19.9053 -13.9330 -13.9318 -13.8184 -13.8170 -12.9072 -12.9063 -12.8622 -12.8611 -11.6772 -11.6766 -11.6635 -11.6630 -8.8174 -8.8168 -8.7678 -8.7669 -7.9708 -7.9696 -6.9748 -6.9732 -6.7115 -6.7099 -6.6457 -6.6448 -6.2708 -6.2696 -6.1376 -6.1369 -5.7080 -5.7056 -5.3162 -5.3130 -5.2549 -5.2535 -5.0028 -5.0012 -4.7086 -4.7054 -4.5953 -4.5932 -4.4954 -4.4938 -4.3438 -4.3432 -4.1666 -4.1655 -3.9351 -3.9334 -3.8717 -3.8700 -3.6969 -3.6958 -3.3503 -3.3487 -3.2930 -3.2926 -3.1426 -3.1424 -2.8470 -2.8451 -2.7514 -2.7510 -2.6545 -2.6528 -1.8798 -1.8789 -1.7412 -1.7396 -1.6045 -1.6032 -1.5200 -1.5186 -1.1199 -1.1183 -0.7822 -0.7814 -0.1679 -0.1665 0.0259 0.0275 0.4570 0.4582 k =-0.1573 0.3516-0.1481 ( 53262 PWs) bands (ev): -20.3481 -20.3459 -20.1968 -20.1950 -19.9619 -19.9601 -19.8765 -19.8749 -13.9003 -13.8811 -13.8225 -13.7961 -12.9183 -12.8695 -12.8487 -12.8281 -11.7589 -11.6803 -11.6590 -11.6545 -8.9197 -8.8494 -8.7640 -8.7500 -8.0596 -8.0257 -7.0500 -7.0142 -6.7276 -6.7173 -6.6931 -6.6868 -6.2251 -6.1976 -6.1074 -6.0839 -5.6017 -5.5418 -5.1812 -5.1480 -5.1098 -5.0564 -4.8237 -4.7611 -4.7342 -4.6579 -4.5320 -4.5056 -4.4579 -4.4298 -4.3217 -4.2859 -4.2048 -4.1372 -3.9480 -3.8711 -3.8285 -3.7870 -3.7736 -3.6361 -3.5035 -3.4728 -3.3886 -3.3586 -3.2837 -3.2639 -2.9116 -2.8993 -2.8680 -2.8576 -2.7240 -2.6981 -1.8322 -1.8280 -1.7570 -1.7527 -1.6156 -1.6128 -1.5687 -1.5592 -1.2036 -1.1877 -0.8900 -0.7924 -0.4381 -0.4344 0.0092 0.0170 0.4452 0.4549 k =-0.1651 0.3516 0.4277 ( 53271 PWs) bands (ev): -20.3477 -20.3462 -20.1968 -20.1950 -19.9618 -19.9602 -19.8765 -19.8749 -13.9025 -13.8792 -13.8192 -13.7993 -12.8992 -12.8868 -12.8547 -12.8248 -11.7358 -11.6942 -11.6712 -11.6510 -8.8968 -8.8525 -8.7829 -8.7528 -8.0482 -8.0346 -7.0505 -7.0151 -6.7238 -6.7224 -6.6922 -6.6861 -6.2240 -6.1929 -6.1066 -6.0923 -5.6061 -5.5342 -5.1669 -5.1560 -5.0940 -5.0850 -4.8082 -4.7802 -4.6964 -4.6522 -4.5461 -4.5328 -4.4568 -4.4311 -4.3105 -4.2498 -4.2074 -4.1891 -3.9488 -3.8982 -3.8141 -3.7961 -3.7004 -3.6743 -3.5074 -3.4617 -3.3864 -3.3653 -3.2765 -3.2713 -2.9076 -2.8976 -2.8694 -2.8673 -2.7165 -2.6984 -1.8328 -1.8292 -1.7569 -1.7536 -1.6199 -1.6131 -1.5661 -1.5595 -1.1991 -1.1935 -0.8689 -0.8100 -0.4382 -0.4308 0.0060 0.0173 0.4427 0.4557 k =-0.1612 0.3516 0.1398 ( 53240 PWs) bands (ev): -20.3480 -20.3459 -20.1969 -20.1950 -19.9617 -19.9603 -19.8765 -19.8748 -13.9083 -13.8546 -13.8482 -13.7891 -12.9130 -12.8664 -12.8509 -12.8353 -11.7392 -11.6897 -11.6676 -11.6557 -8.8962 -8.8545 -8.7725 -8.7618 -8.0642 -8.0185 -7.0676 -6.9963 -6.7281 -6.7159 -6.6968 -6.6840 -6.2179 -6.1980 -6.1179 -6.0817 -5.6309 -5.4924 -5.2102 -5.1870 -5.0844 -5.0040 -4.8530 -4.7872 -4.7310 -4.6240 -4.5314 -4.5307 -4.4376 -4.4353 -4.3038 -4.2778 -4.2259 -4.1479 -3.9496 -3.8920 -3.8215 -3.7888 -3.7444 -3.6400 -3.5015 -3.4793 -3.3849 -3.3607 -3.2835 -3.2631 -2.9110 -2.8993 -2.8696 -2.8615 -2.7189 -2.6998 -1.8330 -1.8275 -1.7584 -1.7512 -1.6135 -1.6123 -1.5701 -1.5606 -1.2033 -1.1904 -0.8590 -0.8200 -0.4389 -0.4341 0.0054 0.0221 0.4438 0.4545 k = 0.4793 0.3514-0.1316 ( 53219 PWs) bands (ev): -20.3477 -20.3462 -20.1969 -20.1950 -19.9618 -19.9602 -19.8765 -19.8749 -13.9022 -13.8787 -13.8198 -13.7997 -12.9057 -12.8915 -12.8462 -12.8208 -11.7152 -11.6940 -11.6806 -11.6649 -8.9121 -8.8564 -8.7624 -8.7488 -8.0477 -8.0346 -7.0518 -7.0159 -6.7236 -6.7209 -6.6941 -6.6881 -6.2186 -6.1883 -6.1089 -6.1008 -5.6051 -5.5313 -5.1832 -5.1529 -5.1002 -5.0575 -4.8358 -4.7998 -4.7057 -4.6631 -4.5224 -4.4982 -4.4452 -4.4346 -4.3193 -4.2771 -4.2316 -4.1530 -3.9003 -3.8775 -3.8103 -3.8026 -3.7288 -3.6984 -3.5025 -3.4734 -3.3876 -3.3707 -3.2709 -3.2686 -2.9095 -2.9034 -2.8674 -2.8607 -2.7123 -2.6938 -1.8316 -1.8286 -1.7572 -1.7539 -1.6145 -1.6114 -1.5654 -1.5627 -1.1980 -1.1943 -0.8764 -0.8179 -0.4403 -0.4326 0.0069 0.0192 0.4470 0.4579 ------ SPIN DOWN ---------- k = 0.1571 0.3515 0.1481 ( 53262 PWs) bands (ev): -20.2332 -20.2310 -20.0835 -20.0818 -19.8421 -19.8403 -19.7510 -19.7493 -13.8713 -13.8526 -13.7942 -13.7675 -12.8875 -12.8389 -12.8160 -12.7959 -11.7432 -11.6644 -11.6425 -11.6382 -8.8985 -8.8256 -8.7283 -8.7149 -7.9506 -7.9159 -6.9743 -6.9366 -6.6173 -6.6091 -6.3119 -6.2963 -6.1805 -6.1533 -6.0704 -6.0490 -5.5860 -5.5246 -5.1635 -5.1309 -5.0961 -5.0369 -4.8049 -4.7419 -4.6859 -4.6257 -4.4410 -4.4198 -4.4050 -4.3767 -4.2956 -4.2669 -4.1861 -4.1225 -3.8037 -3.7842 -3.7430 -3.7361 -3.7102 -3.5974 -3.4409 -3.4014 -3.3503 -3.3199 -3.1603 -3.1278 -2.8615 -2.8434 -2.5969 -2.5903 -1.4644 -1.4542 -1.3927 -1.3861 -1.3674 -1.3552 -1.3125 -1.3090 -1.1175 -1.1138 -0.8998 -0.8914 -0.6787 -0.5856 -0.3257 -0.3216 0.1240 0.1310 2.0999 2.1041 k = 0.1649 0.3515-0.4277 ( 53271 PWs) bands (ev): -20.2328 -20.2314 -20.0836 -20.0818 -19.8420 -19.8404 -19.7509 -19.7494 -13.8735 -13.8507 -13.7905 -13.7711 -12.8699 -12.8541 -12.8227 -12.7927 -11.7198 -11.6782 -11.6548 -11.6349 -8.8765 -8.8310 -8.7445 -8.7169 -7.9386 -7.9256 -6.9749 -6.9376 -6.6156 -6.6117 -6.3076 -6.2986 -6.1772 -6.1493 -6.0716 -6.0572 -5.5892 -5.5181 -5.1540 -5.1353 -5.0749 -5.0711 -4.7844 -4.7667 -4.6569 -4.6181 -4.4543 -4.4437 -4.3973 -4.3706 -4.2917 -4.2339 -4.1946 -4.1750 -3.8077 -3.7630 -3.7539 -3.7392 -3.6632 -3.6226 -3.4489 -3.4084 -3.3409 -3.3162 -3.1490 -3.1404 -2.8564 -2.8464 -2.5949 -2.5928 -1.4615 -1.4561 -1.3908 -1.3894 -1.3642 -1.3601 -1.3145 -1.3089 -1.1175 -1.1126 -0.8982 -0.8948 -0.6592 -0.6021 -0.3269 -0.3192 0.1218 0.1313 2.0964 2.1068 k = 0.1610 0.3515-0.1398 ( 53240 PWs) bands (ev): -20.2332 -20.2310 -20.0837 -20.0817 -19.8419 -19.8405 -19.7510 -19.7493 -13.8793 -13.8256 -13.8201 -13.7607 -12.8823 -12.8344 -12.8210 -12.8017 -11.7233 -11.6732 -11.6520 -11.6391 -8.8752 -8.8332 -8.7355 -8.7251 -7.9558 -7.9083 -6.9928 -6.9180 -6.6186 -6.6073 -6.3180 -6.2931 -6.1689 -6.1508 -6.0839 -6.0488 -5.6150 -5.4757 -5.1961 -5.1625 -5.0719 -4.9860 -4.8369 -4.7668 -4.6844 -4.5945 -4.4502 -4.4291 -4.3857 -4.3757 -4.2850 -4.2570 -4.2095 -4.1371 -3.7986 -3.7808 -3.7571 -3.7346 -3.6788 -3.6111 -3.4360 -3.4163 -3.3439 -3.3199 -3.1560 -3.1320 -2.8587 -2.8451 -2.5971 -2.5910 -1.4635 -1.4531 -1.3925 -1.3872 -1.3677 -1.3539 -1.3139 -1.3092 -1.1166 -1.1149 -0.9002 -0.8930 -0.6490 -0.6128 -0.3253 -0.3224 0.1193 0.1359 2.0978 2.1055 k = 0.1575-1.0548 0.1481 ( 53194 PWs) bands (ev): -20.1862 -20.1844 -20.1180 -20.1166 -19.8027 -19.8012 -19.7814 -19.7802 -13.9032 -13.9019 -13.7922 -13.7908 -12.8860 -12.8849 -12.8207 -12.8194 -11.6720 -11.6710 -11.6372 -11.6362 -8.8171 -8.8166 -8.7104 -8.7095 -7.8537 -7.8525 -6.9058 -6.9044 -6.5633 -6.5623 -6.2938 -6.2924 -6.2213 -6.2200 -6.1104 -6.1094 -5.6939 -5.6918 -5.2995 -5.2955 -5.2102 -5.2093 -4.9866 -4.9853 -4.6896 -4.6871 -4.4719 -4.4702 -4.4575 -4.4555 -4.3457 -4.3452 -4.1446 -4.1439 -3.8337 -3.8319 -3.7620 -3.7613 -3.6558 -3.6553 -3.3166 -3.3163 -3.2562 -3.2544 -3.0210 -3.0202 -2.6322 -2.6303 -2.5653 -2.5632 -1.4483 -1.4473 -1.4335 -1.4318 -1.3372 -1.3356 -1.3019 -1.3012 -1.0981 -1.0964 -0.7340 -0.7322 -0.5832 -0.5823 -0.1372 -0.1358 0.1759 0.1777 2.1050 2.1064 k = 0.1653-1.0547-0.4277 ( 53170 PWs) bands (ev): -20.1862 -20.1844 -20.1180 -20.1166 -19.8027 -19.8012 -19.7814 -19.7802 -13.9034 -13.9021 -13.7920 -13.7906 -12.8844 -12.8833 -12.8223 -12.8210 -11.6704 -11.6693 -11.6388 -11.6378 -8.8156 -8.8150 -8.7118 -8.7109 -7.8556 -7.8544 -6.9005 -6.8989 -6.5628 -6.5618 -6.2944 -6.2929 -6.2116 -6.2102 -6.1254 -6.1245 -5.6880 -5.6858 -5.3046 -5.3006 -5.2283 -5.2273 -4.9779 -4.9766 -4.6867 -4.6836 -4.4805 -4.4798 -4.4349 -4.4338 -4.3038 -4.3028 -4.1955 -4.1953 -3.8375 -3.8357 -3.7437 -3.7432 -3.6672 -3.6663 -3.3099 -3.3092 -3.2699 -3.2681 -3.0143 -3.0128 -2.6321 -2.6302 -2.5654 -2.5634 -1.4661 -1.4649 -1.4155 -1.4141 -1.3380 -1.3364 -1.3016 -1.3009 -1.0978 -1.0961 -0.7334 -0.7316 -0.5842 -0.5832 -0.1357 -0.1342 0.1736 0.1754 2.1058 2.1071 k = 0.1614-1.0548-0.1398 ( 53228 PWs) bands (ev): -20.1862 -20.1844 -20.1180 -20.1167 -19.8027 -19.8012 -19.7814 -19.7802 -13.9031 -13.9019 -13.7923 -13.7909 -12.8850 -12.8839 -12.8218 -12.8204 -11.6709 -11.6699 -11.6383 -11.6372 -8.8167 -8.8162 -8.7109 -8.7100 -7.8538 -7.8526 -6.9048 -6.9033 -6.5632 -6.5622 -6.2937 -6.2924 -6.2135 -6.2119 -6.1205 -6.1193 -5.7002 -5.6982 -5.2895 -5.2856 -5.2103 -5.2096 -4.9837 -4.9824 -4.6997 -4.6972 -4.4829 -4.4825 -4.4405 -4.4399 -4.3156 -4.3148 -4.1870 -4.1867 -3.8321 -3.8305 -3.7272 -3.7264 -3.6800 -3.6793 -3.3121 -3.3114 -3.2635 -3.2614 -3.0188 -3.0180 -2.6320 -2.6301 -2.5649 -2.5629 -1.4581 -1.4569 -1.4218 -1.4204 -1.3395 -1.3380 -1.3018 -1.3011 -1.0981 -1.0964 -0.7340 -0.7321 -0.5824 -0.5815 -0.1383 -0.1369 0.1764 0.1782 2.1057 2.1070 k =-0.4795 0.3517 0.1315 ( 53219 PWs) bands (ev): -20.2328 -20.2314 -20.0836 -20.0818 -19.8420 -19.8404 -19.7509 -19.7494 -13.8733 -13.8502 -13.7910 -13.7715 -12.8761 -12.8595 -12.8142 -12.7881 -11.6991 -11.6781 -11.6644 -11.6489 -8.8906 -8.8352 -8.7255 -8.7122 -7.9388 -7.9250 -6.9758 -6.9386 -6.6152 -6.6115 -6.3098 -6.3015 -6.1730 -6.1436 -6.0736 -6.0667 -5.5882 -5.5146 -5.1687 -5.1335 -5.0817 -5.0383 -4.8038 -4.7860 -4.6664 -4.6248 -4.4340 -4.4125 -4.3893 -4.3781 -4.2989 -4.2589 -4.2161 -4.1400 -3.7762 -3.7548 -3.7344 -3.7167 -3.6807 -3.6648 -3.4442 -3.4150 -3.3496 -3.3305 -3.1448 -3.1376 -2.8546 -2.8493 -2.5931 -2.5912 -1.4551 -1.4545 -1.3934 -1.3909 -1.3594 -1.3567 -1.3145 -1.3089 -1.1171 -1.1123 -0.8979 -0.8941 -0.6659 -0.6104 -0.3277 -0.3198 0.1234 0.1328 2.0966 2.1074 k =-0.4717 0.3517-0.4443 ( 53244 PWs) bands (ev): -20.2328 -20.2314 -20.0838 -20.0816 -19.8423 -19.8401 -19.7509 -19.7494 -13.8821 -13.8234 -13.8160 -13.7643 -12.8829 -12.8482 -12.8300 -12.7759 -11.7150 -11.6934 -11.6454 -11.6371 -8.9188 -8.8141 -8.7154 -8.7138 -7.9452 -7.9181 -6.9963 -6.9217 -6.6171 -6.6103 -6.3125 -6.2977 -6.1861 -6.1274 -6.0772 -6.0642 -5.6164 -5.4606 -5.2111 -5.1559 -5.0470 -5.0351 -4.8124 -4.8022 -4.6592 -4.5950 -4.4245 -4.4038 -4.4030 -4.4011 -4.3044 -4.2501 -4.2417 -4.0958 -3.7747 -3.7721 -3.7403 -3.7361 -3.6722 -3.6499 -3.4544 -3.4007 -3.3556 -3.3251 -3.1485 -3.1344 -2.8567 -2.8468 -2.5932 -2.5906 -1.4570 -1.4560 -1.3926 -1.3899 -1.3623 -1.3582 -1.3162 -1.3052 -1.1191 -1.1091 -0.8982 -0.8933 -0.6939 -0.5827 -0.3295 -0.3169 0.1177 0.1369 2.0916 2.1129 k =-0.4790-1.0546 0.1316 ( 53184 PWs) bands (ev): -20.1862 -20.1844 -20.1180 -20.1166 -19.8027 -19.8012 -19.7814 -19.7802 -13.9046 -13.9033 -13.7908 -13.7894 -12.8782 -12.8771 -12.8289 -12.8277 -11.6601 -11.6591 -11.6487 -11.6478 -8.7985 -8.7979 -8.7301 -8.7292 -7.8566 -7.8555 -6.9010 -6.8995 -6.5630 -6.5620 -6.2890 -6.2876 -6.2225 -6.2211 -6.1087 -6.1076 -5.6931 -5.6909 -5.3061 -5.3032 -5.2044 -5.2028 -5.0124 -5.0108 -4.6502 -4.6473 -4.5099 -4.5086 -4.4454 -4.4440 -4.2953 -4.2947 -4.1977 -4.1973 -3.8378 -3.8359 -3.7566 -3.7554 -3.6712 -3.6704 -3.2928 -3.2920 -3.2426 -3.2408 -3.0344 -3.0341 -2.6324 -2.6304 -2.5646 -2.5626 -1.4548 -1.4534 -1.4318 -1.4305 -1.3400 -1.3384 -1.3017 -1.3010 -1.0987 -1.0970 -0.7333 -0.7315 -0.5766 -0.5757 -0.1364 -0.1350 0.1764 0.1782 2.1047 2.1061 k =-0.4713-1.0545-0.4442 ( 53192 PWs) bands (ev): -20.1862 -20.1844 -20.1180 -20.1166 -19.8027 -19.8012 -19.7814 -19.7802 -13.9049 -13.9036 -13.7904 -13.7890 -12.8788 -12.8778 -12.8282 -12.8271 -11.6613 -11.6607 -11.6472 -11.6467 -8.7974 -8.7968 -8.7309 -8.7301 -7.8586 -7.8574 -6.8958 -6.8942 -6.5628 -6.5619 -6.2897 -6.2882 -6.2275 -6.2265 -6.1039 -6.1033 -5.6952 -5.6928 -5.3010 -5.2978 -5.2349 -5.2336 -4.9758 -4.9743 -4.6748 -4.6717 -4.4954 -4.4935 -4.4408 -4.4389 -4.3299 -4.3297 -4.1551 -4.1540 -3.8363 -3.8344 -3.7898 -3.7889 -3.6529 -3.6524 -3.3023 -3.3019 -3.2353 -3.2340 -3.0319 -3.0316 -2.6348 -2.6330 -2.5629 -2.5610 -1.4479 -1.4468 -1.4402 -1.4392 -1.3372 -1.3357 -1.3031 -1.3024 -1.0988 -1.0971 -0.7336 -0.7318 -0.5757 -0.5748 -0.1361 -0.1347 0.1747 0.1765 2.1043 2.1056 k =-0.1573 0.3516-0.1481 ( 53262 PWs) bands (ev): -20.2332 -20.2310 -20.0835 -20.0818 -19.8421 -19.8403 -19.7510 -19.7493 -13.8714 -13.8525 -13.7941 -13.7676 -12.8874 -12.8397 -12.8153 -12.7960 -11.7432 -11.6643 -11.6428 -11.6381 -8.8983 -8.8260 -8.7288 -8.7142 -7.9507 -7.9158 -6.9742 -6.9369 -6.6171 -6.6092 -6.3119 -6.2964 -6.1814 -6.1523 -6.0705 -6.0491 -5.5855 -5.5254 -5.1619 -5.1300 -5.0980 -5.0371 -4.8056 -4.7411 -4.6862 -4.6251 -4.4423 -4.4189 -4.4045 -4.3773 -4.2953 -4.2674 -4.1857 -4.1226 -3.8031 -3.7835 -3.7429 -3.7364 -3.7112 -3.5973 -3.4415 -3.4006 -3.3514 -3.3192 -3.1605 -3.1276 -2.8611 -2.8438 -2.5975 -2.5897 -1.4652 -1.4536 -1.3930 -1.3858 -1.3669 -1.3554 -1.3118 -1.3096 -1.1181 -1.1133 -0.8997 -0.8915 -0.6788 -0.5854 -0.3254 -0.3221 0.1240 0.1311 2.0987 2.1054 k =-0.1651 0.3516 0.4277 ( 53271 PWs) bands (ev): -20.2329 -20.2314 -20.0836 -20.0818 -19.8420 -19.8404 -19.7509 -19.7494 -13.8737 -13.8503 -13.7907 -13.7710 -12.8695 -12.8547 -12.8228 -12.7925 -11.7199 -11.6779 -11.6552 -11.6348 -8.8762 -8.8313 -8.7452 -8.7162 -7.9392 -7.9250 -6.9748 -6.9377 -6.6153 -6.6120 -6.3069 -6.2994 -6.1777 -6.1488 -6.0706 -6.0582 -5.5899 -5.5175 -5.1534 -5.1362 -5.0756 -5.0694 -4.7853 -4.7659 -4.6557 -4.6197 -4.4571 -4.4435 -4.3947 -4.3708 -4.2914 -4.2337 -4.1948 -4.1753 -3.8069 -3.7643 -3.7528 -3.7393 -3.6632 -3.6228 -3.4499 -3.4072 -3.3426 -3.3150 -3.1492 -3.1400 -2.8557 -2.8470 -2.5953 -2.5923 -1.4626 -1.4553 -1.3920 -1.3881 -1.3628 -1.3613 -1.3145 -1.3088 -1.1179 -1.1123 -0.8991 -0.8939 -0.6591 -0.6021 -0.3263 -0.3200 0.1214 0.1316 2.0960 2.1072 k =-0.1612 0.3516 0.1398 ( 53240 PWs) bands (ev): -20.2332 -20.2310 -20.0836 -20.0817 -19.8419 -19.8405 -19.7510 -19.7493 -13.8794 -13.8256 -13.8201 -13.7607 -12.8822 -12.8348 -12.8209 -12.8015 -11.7232 -11.6734 -11.6516 -11.6395 -8.8746 -8.8339 -8.7358 -8.7247 -7.9558 -7.9082 -6.9927 -6.9181 -6.6186 -6.6073 -6.3176 -6.2938 -6.1690 -6.1506 -6.0837 -6.0490 -5.6151 -5.4757 -5.1951 -5.1629 -5.0722 -4.9864 -4.8374 -4.7658 -4.6841 -4.5943 -4.4527 -4.4302 -4.3859 -4.3724 -4.2855 -4.2578 -4.2088 -4.1371 -3.7973 -3.7815 -3.7582 -3.7340 -3.6791 -3.6109 -3.4371 -3.4154 -3.3456 -3.3182 -3.1560 -3.1320 -2.8576 -2.8461 -2.5974 -2.5908 -1.4643 -1.4524 -1.3923 -1.3874 -1.3671 -1.3542 -1.3132 -1.3099 -1.1171 -1.1145 -0.9007 -0.8925 -0.6489 -0.6128 -0.3257 -0.3221 0.1194 0.1358 2.0975 2.1058 k = 0.4793 0.3514-0.1316 ( 53219 PWs) bands (ev): -20.2328 -20.2314 -20.0836 -20.0818 -19.8420 -19.8404 -19.7509 -19.7494 -13.8734 -13.8500 -13.7913 -13.7713 -12.8758 -12.8599 -12.8139 -12.7883 -11.6989 -11.6782 -11.6643 -11.6489 -8.8904 -8.8356 -8.7248 -8.7128 -7.9388 -7.9250 -6.9760 -6.9384 -6.6151 -6.6116 -6.3105 -6.3007 -6.1735 -6.1430 -6.0739 -6.0664 -5.5887 -5.5140 -5.1689 -5.1351 -5.0787 -5.0396 -4.8061 -4.7838 -4.6655 -4.6259 -4.4340 -4.4108 -4.3914 -4.3776 -4.2996 -4.2580 -4.2166 -4.1398 -3.7737 -3.7564 -3.7342 -3.7183 -3.6805 -3.6644 -3.4438 -3.4155 -3.3483 -3.3316 -3.1452 -3.1373 -2.8543 -2.8496 -2.5937 -2.5906 -1.4559 -1.4537 -1.3928 -1.3916 -1.3595 -1.3565 -1.3143 -1.3091 -1.1176 -1.1119 -0.8970 -0.8950 -0.6661 -0.6101 -0.3268 -0.3207 0.1228 0.1334 2.0964 2.1076 highest occupied, lowest unoccupied level (ev): 0.4645 2.0916 ! total energy = -693.89590113 Ry Harris-Foulkes estimate = -693.89590113 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -789.35097263 Ry hartree contribution = 464.59188178 Ry xc contribution = -174.37596984 Ry ewald contribution = -194.76084044 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 10 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00006820 -0.00035349 -0.00004986 atom 3 type 3 force = -0.00025611 -0.00010584 -0.00015112 atom 4 type 2 force = -0.00013425 0.00016554 0.00004241 atom 5 type 4 force = -0.00032498 0.00005097 0.00002202 atom 6 type 2 force = -0.00012057 -0.00000494 -0.00001486 atom 7 type 4 force = -0.00011798 0.00003864 0.00001660 atom 8 type 4 force = 0.00001526 -0.00020821 0.00023684 atom 9 type 4 force = -0.00007326 -0.00019531 -0.00021628 atom 10 type 2 force = -0.00020171 -0.00005943 -0.00005315 atom 11 type 2 force = 0.00009743 0.00017955 0.00008500 atom 12 type 4 force = -0.00015518 -0.00015778 0.00016524 atom 13 type 4 force = -0.00037402 0.00005325 0.00010466 atom 14 type 4 force = 0.00023055 -0.00028079 -0.00021912 atom 15 type 2 force = 0.00002427 -0.00011015 0.00011151 atom 16 type 3 force = 0.00006820 0.00035349 0.00004986 atom 17 type 3 force = 0.00025611 0.00010584 0.00015112 atom 18 type 2 force = 0.00013425 -0.00016554 -0.00004241 atom 19 type 4 force = 0.00032498 -0.00005097 -0.00002202 atom 20 type 2 force = 0.00012057 0.00000494 0.00001486 atom 21 type 4 force = 0.00011798 -0.00003864 -0.00001660 atom 22 type 4 force = -0.00001526 0.00020821 -0.00023684 atom 23 type 4 force = 0.00007326 0.00019531 0.00021628 atom 24 type 2 force = 0.00020171 0.00005943 0.00005315 atom 25 type 2 force = -0.00009743 -0.00017955 -0.00008500 atom 26 type 4 force = 0.00015518 0.00015778 -0.00016524 atom 27 type 4 force = 0.00037402 -0.00005325 -0.00010466 atom 28 type 4 force = -0.00023055 0.00028079 0.00021912 atom 29 type 2 force = -0.00002427 0.00011015 -0.00011151 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = 0.00014882 -0.00015145 0.00023125 atom 32 type 3 force = -0.00002912 0.00004379 -0.00000184 atom 33 type 2 force = 0.00008065 0.00014260 -0.00000853 atom 34 type 4 force = 0.00030512 0.00009166 0.00009770 atom 35 type 2 force = 0.00002846 -0.00018307 0.00012570 atom 36 type 4 force = 0.00021130 0.00009659 -0.00007618 atom 37 type 4 force = -0.00012312 -0.00010822 -0.00013966 atom 38 type 4 force = 0.00021405 -0.00025069 0.00014664 atom 39 type 2 force = 0.00006851 -0.00022149 -0.00002852 atom 40 type 2 force = 0.00001144 0.00009308 -0.00002922 atom 41 type 4 force = 0.00016551 -0.00012381 -0.00022047 atom 42 type 4 force = 0.00030359 0.00015385 -0.00017328 atom 43 type 4 force = -0.00029858 -0.00022623 0.00013634 atom 44 type 2 force = 0.00009030 0.00019213 -0.00011634 atom 45 type 3 force = -0.00014882 0.00015145 -0.00023125 atom 46 type 3 force = 0.00002912 -0.00004379 0.00000184 atom 47 type 2 force = -0.00008065 -0.00014260 0.00000853 atom 48 type 4 force = -0.00030512 -0.00009166 -0.00009770 atom 49 type 2 force = -0.00002846 0.00018307 -0.00012570 atom 50 type 4 force = -0.00021130 -0.00009659 0.00007618 atom 51 type 4 force = 0.00012312 0.00010822 0.00013966 atom 52 type 4 force = -0.00021405 0.00025069 -0.00014664 atom 53 type 2 force = -0.00006851 0.00022149 0.00002852 atom 54 type 2 force = -0.00001144 -0.00009308 0.00002922 atom 55 type 4 force = -0.00016551 0.00012381 0.00022047 atom 56 type 4 force = -0.00030359 -0.00015385 0.00017328 atom 57 type 4 force = 0.00029858 0.00022623 -0.00013634 atom 58 type 2 force = -0.00009030 -0.00019213 0.00011634 Total force = 0.002090 Total SCF correction = 0.000119 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.07 0.00000079 -0.00000022 0.00000150 0.12 -0.03 0.22 -0.00000022 -0.00000076 0.00000013 -0.03 -0.11 0.02 0.00000150 0.00000013 -0.00000141 0.22 0.02 -0.21 number of scf cycles = 44 number of bfgs steps = 43 enthalpy old = -693.8958862833 Ry enthalpy new = -693.8959011322 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0051348598 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 4256.60613 a.u.^3 ( 630.76394 Ang^3 ) density = 1.37822 g/cm^3 CELL_PARAMETERS (angstrom) 10.798764885 0.003329210 0.145999668 0.001552501 4.891366646 0.000317338 -0.309812162 0.000517974 11.937413530 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.770559758 0.982579536 12.018357219 O 0.435362427 0.951428276 10.370890596 C 9.346672751 2.399978193 10.162724058 H 8.973898539 3.210745695 9.539632412 C 0.650523528 2.571925039 8.648559110 H 1.343652915 1.858566736 8.189145157 H 1.246876708 3.379710288 9.099476809 H 0.006884326 3.022390867 7.884030829 C 8.502825188 1.942356974 11.191776669 C 7.178579899 2.633660574 11.415318854 H 7.634846616 3.410378756 0.243407467 H 6.440247882 1.916952201 11.793602884 H 6.809414247 3.119830460 10.504711998 C -0.158095946 1.912093703 9.739313823 O 1.719945466 3.912634293 0.065373317 O 10.055142798 3.943785554 1.712839950 C 1.143832474 2.495235637 1.921006488 H 1.516606685 1.684468135 2.544098124 C 9.839981697 2.323288791 3.435171425 H 9.146852309 3.036647094 3.894585389 H 9.243628516 1.515503542 2.984253727 H 10.483620908 1.872822963 4.199699717 C 1.987680036 2.952856856 0.891953866 C 3.311925325 2.261553255 0.668411681 H 2.855658608 1.484835074 11.840323079 H 4.050257342 2.978261629 0.290127662 H 3.681090977 1.775383370 1.579018537 C 10.648601171 2.983120127 2.344416723 Cu 5.245252617 2.447606915 6.041865268 O 6.960038282 3.431484636 6.101488818 O 4.505539506 3.390141081 7.616893137 C 6.387481883 -0.048979946 7.963283473 H 6.760132000 0.762554228 8.585342208 C 4.284167181 0.127099550 9.330462707 H 3.590470398 4.307651088 9.790638205 H 3.690445321 0.933621194 8.873680732 H 4.925074008 0.580823967 10.095372132 C 7.230537101 4.387323165 6.931734200 C 8.554147232 0.185955302 6.708600244 H 8.409845598 0.963591843 5.943099036 H 9.293190776 4.359399515 6.331276305 H 8.923623538 0.670858494 7.619743660 C 5.096533956 4.355317500 8.244020970 O 3.530466952 1.463729193 5.982241718 O 5.984965718 1.505072749 4.466837409 C 4.103023341 4.944193776 4.120447062 H 3.730373224 4.132659602 3.498388327 C 6.206338053 4.768114279 2.753267839 H 6.900034826 0.587562741 2.293092330 H 6.800059903 3.961592636 3.210049804 H 5.565431217 4.314389863 1.988358414 C 3.259968123 0.507890665 5.151996346 C 1.936357992 4.709258528 5.375130292 H 2.080659626 3.931621986 6.140631499 H 1.197314448 0.535814315 5.752454241 H 1.566881686 4.224355336 4.463986886 C 5.393971279 0.539896330 3.839709576 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.07462, renormalised to 178.00000 total cpu time spent up to now is 15174.3 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.1 total cpu time spent up to now is 15204.3 secs total energy = -693.89550817 Ry Harris-Foulkes estimate = -693.60118794 Ry estimated scf accuracy < 0.00037006 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.08E-07, avg # of iterations = 5.0 total cpu time spent up to now is 15247.5 secs total energy = -693.89573469 Ry Harris-Foulkes estimate = -693.89638862 Ry estimated scf accuracy < 0.00205673 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.08E-07, avg # of iterations = 4.0 total cpu time spent up to now is 15276.6 secs total energy = -693.89592092 Ry Harris-Foulkes estimate = -693.89594498 Ry estimated scf accuracy < 0.00013394 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.52E-08, avg # of iterations = 1.4 total cpu time spent up to now is 15294.1 secs total energy = -693.89589021 Ry Harris-Foulkes estimate = -693.89592518 Ry estimated scf accuracy < 0.00007830 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.40E-08, avg # of iterations = 3.6 total cpu time spent up to now is 15320.7 secs total energy = -693.89590766 Ry Harris-Foulkes estimate = -693.89590793 Ry estimated scf accuracy < 0.00000097 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.45E-10, avg # of iterations = 4.4 total cpu time spent up to now is 15360.3 secs total energy = -693.89590819 Ry Harris-Foulkes estimate = -693.89590847 Ry estimated scf accuracy < 0.00000121 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.45E-10, avg # of iterations = 2.5 total cpu time spent up to now is 15380.1 secs total energy = -693.89590811 Ry Harris-Foulkes estimate = -693.89590824 Ry estimated scf accuracy < 0.00000036 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.03E-10, avg # of iterations = 3.3 Magnetic moment per site: atom: 1 charge: 8.6034 magn: 0.6248 constr: 0.0000 atom: 2 charge: 3.5160 magn: 0.0641 constr: 0.0000 atom: 3 charge: 3.5163 magn: 0.0644 constr: 0.0000 atom: 4 charge: 0.6343 magn: 0.0013 constr: 0.0000 atom: 5 charge: 0.3599 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6459 magn: 0.0017 constr: 0.0000 atom: 7 charge: 0.4290 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.3764 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4030 magn: 0.0004 constr: 0.0000 atom: 10 charge: 0.6237 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6435 magn: 0.0016 constr: 0.0000 atom: 12 charge: 0.3841 magn: -0.0001 constr: 0.0000 atom: 13 charge: 0.4266 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.3886 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6193 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.5160 magn: 0.0641 constr: 0.0000 atom: 17 charge: 3.5163 magn: 0.0644 constr: 0.0000 atom: 18 charge: 0.6343 magn: 0.0013 constr: 0.0000 atom: 19 charge: 0.3599 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6459 magn: 0.0017 constr: 0.0000 atom: 21 charge: 0.4290 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.3764 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4030 magn: 0.0004 constr: 0.0000 atom: 24 charge: 0.6237 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6435 magn: 0.0016 constr: 0.0000 atom: 26 charge: 0.3841 magn: -0.0001 constr: 0.0000 atom: 27 charge: 0.4266 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.3886 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6193 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.6031 magn: 0.6248 constr: 0.0000 atom: 31 charge: 3.5132 magn: 0.0640 constr: 0.0000 atom: 32 charge: 3.5158 magn: 0.0645 constr: 0.0000 atom: 33 charge: 0.6330 magn: 0.0013 constr: 0.0000 atom: 34 charge: 0.3589 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6475 magn: 0.0017 constr: 0.0000 atom: 36 charge: 0.4297 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.3751 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4030 magn: 0.0004 constr: 0.0000 atom: 39 charge: 0.6225 magn: -0.0009 constr: 0.0000 atom: 40 charge: 0.6424 magn: 0.0016 constr: 0.0000 atom: 41 charge: 0.3832 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4252 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.3864 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6196 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.5132 magn: 0.0640 constr: 0.0000 atom: 46 charge: 3.5158 magn: 0.0645 constr: 0.0000 atom: 47 charge: 0.6330 magn: 0.0013 constr: 0.0000 atom: 48 charge: 0.3589 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6475 magn: 0.0017 constr: 0.0000 atom: 50 charge: 0.4297 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.3751 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4030 magn: 0.0004 constr: 0.0000 atom: 53 charge: 0.6225 magn: -0.0009 constr: 0.0000 atom: 54 charge: 0.6424 magn: 0.0016 constr: 0.0000 atom: 55 charge: 0.3832 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4252 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.3864 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6196 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 15404.9 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1571 0.3514 0.1481 ( 53262 PWs) bands (ev): -20.3509 -20.3489 -20.1997 -20.1981 -19.9643 -19.9627 -19.8791 -19.8776 -13.9036 -13.8847 -13.8260 -13.7994 -12.9216 -12.8720 -12.8526 -12.8315 -11.7611 -11.6827 -11.6611 -11.6570 -8.9218 -8.8508 -8.7652 -8.7527 -8.0624 -8.0289 -7.0528 -7.0166 -6.7309 -6.7204 -6.6961 -6.6895 -6.2264 -6.2010 -6.1099 -6.0861 -5.6059 -5.5445 -5.1865 -5.1522 -5.1119 -5.0602 -4.8262 -4.7644 -4.7363 -4.6617 -4.5328 -4.5098 -4.4602 -4.4318 -4.3244 -4.2881 -4.2073 -4.1397 -3.9513 -3.8735 -3.8312 -3.7898 -3.7763 -3.6384 -3.5061 -3.4766 -3.3912 -3.3625 -3.2869 -3.2673 -2.9147 -2.9021 -2.8693 -2.8620 -2.7256 -2.7001 -1.8344 -1.8313 -1.7598 -1.7549 -1.6192 -1.6141 -1.5720 -1.5617 -1.2056 -1.1899 -0.8919 -0.7944 -0.4407 -0.4366 0.0068 0.0143 0.4447 0.4516 k = 0.1649 0.3514-0.4277 ( 53271 PWs) bands (ev): -20.3505 -20.3492 -20.1998 -20.1981 -19.9642 -19.9628 -19.8791 -19.8777 -13.9056 -13.8830 -13.8224 -13.8029 -12.9028 -12.8896 -12.8580 -12.8285 -11.7379 -11.6968 -11.6732 -11.6535 -8.8989 -8.8541 -8.7838 -8.7555 -8.0507 -8.0382 -7.0532 -7.0177 -6.7282 -6.7243 -6.6953 -6.6888 -6.2256 -6.1959 -6.1100 -6.0936 -5.6088 -5.5386 -5.1711 -5.1589 -5.0980 -5.0895 -4.8105 -4.7840 -4.6997 -4.6537 -4.5465 -4.5350 -4.4612 -4.4339 -4.3135 -4.2523 -4.2093 -4.1914 -3.9523 -3.9001 -3.8154 -3.8010 -3.7033 -3.6758 -3.5093 -3.4663 -3.3889 -3.3690 -3.2782 -3.2763 -2.9112 -2.8993 -2.8729 -2.8700 -2.7179 -2.7006 -1.8345 -1.8329 -1.7593 -1.7561 -1.6236 -1.6141 -1.5706 -1.5610 -1.2003 -1.1964 -0.8709 -0.8120 -0.4412 -0.4326 0.0042 0.0140 0.4415 0.4531 k = 0.1610 0.3514-0.1398 ( 53240 PWs) bands (ev): -20.3509 -20.3489 -20.1998 -20.1980 -19.9641 -19.9630 -19.8791 -19.8776 -13.9116 -13.8581 -13.8516 -13.7925 -12.9163 -12.8694 -12.8543 -12.8389 -11.7415 -11.6917 -11.6705 -11.6577 -8.8986 -8.8555 -8.7743 -8.7640 -8.0673 -8.0217 -7.0703 -6.9988 -6.7316 -6.7188 -6.6996 -6.6869 -6.2196 -6.2009 -6.1205 -6.0839 -5.6343 -5.4959 -5.2151 -5.1901 -5.0880 -5.0074 -4.8566 -4.7906 -4.7330 -4.6277 -4.5341 -4.5289 -4.4435 -4.4378 -4.3056 -4.2796 -4.2288 -4.1505 -3.9528 -3.8941 -3.8239 -3.7932 -3.7457 -3.6428 -3.5031 -3.4838 -3.3867 -3.3654 -3.2874 -3.2659 -2.9142 -2.9018 -2.8708 -2.8662 -2.7205 -2.7018 -1.8353 -1.8306 -1.7610 -1.7535 -1.6164 -1.6145 -1.5731 -1.5632 -1.2051 -1.1928 -0.8612 -0.8218 -0.4407 -0.4370 0.0027 0.0197 0.4425 0.4520 k = 0.1575-1.0544 0.1481 ( 53194 PWs) bands (ev): -20.3052 -20.3037 -20.2334 -20.2321 -19.9258 -19.9244 -19.9091 -19.9080 -13.9348 -13.9333 -13.8236 -13.8220 -12.9175 -12.9164 -12.8583 -12.8569 -11.6903 -11.6890 -11.6561 -11.6548 -8.8391 -8.8383 -8.7494 -8.7482 -7.9690 -7.9681 -6.9874 -6.9861 -6.7164 -6.7151 -6.6492 -6.6482 -6.2666 -6.2651 -6.1468 -6.1456 -5.7109 -5.7090 -5.3193 -5.3151 -5.2356 -5.2349 -5.0123 -5.0114 -4.7321 -4.7303 -4.5750 -4.5742 -4.5097 -4.5080 -4.3606 -4.3600 -4.1589 -4.1580 -3.8968 -3.8963 -3.8771 -3.8760 -3.7183 -3.7179 -3.3603 -3.3587 -3.3170 -3.3164 -3.1378 -3.1365 -2.8492 -2.8475 -2.7541 -2.7537 -2.6470 -2.6463 -1.8827 -1.8817 -1.7437 -1.7420 -1.6029 -1.6016 -1.5256 -1.5242 -1.1224 -1.1207 -0.7920 -0.7911 -0.1714 -0.1697 0.0233 0.0252 0.4589 0.4604 k = 0.1653-1.0543-0.4277 ( 53170 PWs) bands (ev): -20.3052 -20.3037 -20.2334 -20.2321 -19.9258 -19.9244 -19.9091 -19.9080 -13.9349 -13.9334 -13.8235 -13.8219 -12.9159 -12.9148 -12.8599 -12.8586 -11.6887 -11.6874 -11.6577 -11.6563 -8.8375 -8.8367 -8.7509 -8.7497 -7.9708 -7.9699 -6.9823 -6.9809 -6.7168 -6.7154 -6.6488 -6.6478 -6.2583 -6.2569 -6.1600 -6.1589 -5.7034 -5.7013 -5.3243 -5.3200 -5.2586 -5.2580 -5.0033 -5.0023 -4.7210 -4.7183 -4.5857 -4.5841 -4.4923 -4.4906 -4.3191 -4.3181 -4.2084 -4.2077 -3.9043 -3.9036 -3.8788 -3.8778 -3.7046 -3.7038 -3.3626 -3.3605 -3.3226 -3.3218 -3.1368 -3.1347 -2.8502 -2.8486 -2.7258 -2.7245 -2.6709 -2.6696 -1.8836 -1.8827 -1.7437 -1.7420 -1.6034 -1.6021 -1.5243 -1.5229 -1.1220 -1.1203 -0.7930 -0.7921 -0.1695 -0.1677 0.0187 0.0208 0.4611 0.4626 k = 0.1614-1.0543-0.1398 ( 53228 PWs) bands (ev): -20.3052 -20.3037 -20.2334 -20.2321 -19.9258 -19.9244 -19.9091 -19.9080 -13.9347 -13.9332 -13.8237 -13.8221 -12.9164 -12.9153 -12.8593 -12.8580 -11.6893 -11.6880 -11.6571 -11.6557 -8.8386 -8.8379 -8.7499 -8.7487 -7.9691 -7.9682 -6.9865 -6.9851 -6.7165 -6.7151 -6.6491 -6.6481 -6.2603 -6.2587 -6.1553 -6.1539 -5.7168 -5.7149 -5.3097 -5.3056 -5.2339 -5.2330 -5.0113 -5.0103 -4.7474 -4.7455 -4.5685 -4.5668 -4.5074 -4.5062 -4.3306 -4.3298 -4.2010 -4.2003 -3.8853 -3.8847 -3.8704 -3.8691 -3.7236 -3.7228 -3.3517 -3.3500 -3.3301 -3.3296 -3.1374 -3.1363 -2.8493 -2.8476 -2.7331 -2.7325 -2.6648 -2.6642 -1.8813 -1.8804 -1.7437 -1.7420 -1.6038 -1.6026 -1.5256 -1.5241 -1.1222 -1.1204 -0.7918 -0.7910 -0.1734 -0.1718 0.0248 0.0266 0.4595 0.4609 k =-0.4794 0.3516 0.1315 ( 53219 PWs) bands (ev): -20.3505 -20.3492 -20.1998 -20.1981 -19.9642 -19.9628 -19.8790 -19.8777 -13.9053 -13.8824 -13.8229 -13.8033 -12.9092 -12.8943 -12.8498 -12.8241 -11.7176 -11.6962 -11.6830 -11.6672 -8.9141 -8.8578 -8.7651 -8.7500 -8.0507 -8.0376 -7.0543 -7.0188 -6.7264 -6.7245 -6.6971 -6.6907 -6.2205 -6.1911 -6.1112 -6.1032 -5.6081 -5.5355 -5.1865 -5.1551 -5.1070 -5.0602 -4.8366 -4.8049 -4.7085 -4.6651 -4.5236 -4.5039 -4.4458 -4.4376 -4.3212 -4.2804 -4.2335 -4.1557 -3.9038 -3.8790 -3.8150 -3.8046 -3.7302 -3.7012 -3.5063 -3.4757 -3.3922 -3.3731 -3.2756 -3.2703 -2.9116 -2.9067 -2.8687 -2.8657 -2.7142 -2.6951 -1.8337 -1.8319 -1.7596 -1.7564 -1.6166 -1.6145 -1.5680 -1.5656 -1.2005 -1.1959 -0.8782 -0.8200 -0.4435 -0.4344 0.0054 0.0157 0.4452 0.4558 k =-0.4717 0.3516-0.4443 ( 53244 PWs) bands (ev): -20.3505 -20.3492 -20.1999 -20.1979 -19.9646 -19.9625 -19.8790 -19.8777 -13.9142 -13.8560 -13.8476 -13.7961 -12.9152 -12.8849 -12.8645 -12.8119 -11.7334 -11.7111 -11.6643 -11.6556 -8.9423 -8.8373 -8.7537 -8.7523 -8.0569 -8.0311 -7.0738 -7.0027 -6.7271 -6.7236 -6.7000 -6.6878 -6.2352 -6.1759 -6.1144 -6.0992 -5.6357 -5.4817 -5.2294 -5.1809 -5.0649 -5.0600 -4.8419 -4.8288 -4.6975 -4.6269 -4.5155 -4.5130 -4.4578 -4.4509 -4.3311 -4.2668 -4.2583 -4.1134 -3.9045 -3.8792 -3.8139 -3.8119 -3.7533 -3.6868 -3.5164 -3.4605 -3.4010 -3.3694 -3.2738 -3.2717 -2.9058 -2.9027 -2.8729 -2.8689 -2.7231 -2.6859 -1.8353 -1.8319 -1.7610 -1.7552 -1.6223 -1.6176 -1.5651 -1.5615 -1.2008 -1.1927 -0.9092 -0.7920 -0.4447 -0.4299 -0.0006 0.0192 0.4404 0.4606 k =-0.4790-1.0542 0.1316 ( 53184 PWs) bands (ev): -20.3052 -20.3037 -20.2334 -20.2321 -19.9257 -19.9244 -19.9091 -19.9080 -13.9362 -13.9347 -13.8222 -13.8206 -12.9097 -12.9086 -12.8663 -12.8651 -11.6786 -11.6773 -11.6674 -11.6663 -8.8204 -8.8195 -8.7691 -8.7680 -7.9719 -7.9711 -6.9823 -6.9809 -6.7144 -6.7130 -6.6490 -6.6480 -6.2693 -6.2677 -6.1435 -6.1422 -5.7088 -5.7067 -5.3250 -5.3220 -5.2275 -5.2259 -5.0382 -5.0369 -4.6850 -4.6825 -4.6092 -4.6073 -4.5106 -4.5094 -4.3145 -4.3136 -4.2120 -4.2110 -3.9060 -3.9053 -3.8778 -3.8770 -3.7089 -3.7081 -3.3426 -3.3407 -3.3066 -3.3057 -3.1515 -3.1508 -2.8496 -2.8479 -2.7352 -2.7341 -2.6733 -2.6719 -1.8811 -1.8802 -1.7429 -1.7412 -1.6047 -1.6035 -1.5263 -1.5248 -1.1217 -1.1199 -0.7844 -0.7836 -0.1707 -0.1689 0.0249 0.0267 0.4544 0.4558 k =-0.4712-1.0541-0.4442 ( 53192 PWs) bands (ev): -20.3052 -20.3037 -20.2334 -20.2321 -19.9258 -19.9244 -19.9091 -19.9080 -13.9364 -13.9349 -13.8219 -13.8203 -12.9104 -12.9095 -12.8655 -12.8644 -11.6796 -11.6788 -11.6660 -11.6653 -8.8193 -8.8185 -8.7699 -8.7687 -7.9738 -7.9729 -6.9776 -6.9761 -6.7147 -6.7134 -6.6486 -6.6477 -6.2730 -6.2718 -6.1398 -6.1390 -5.7109 -5.7087 -5.3192 -5.3160 -5.2577 -5.2569 -5.0043 -5.0031 -4.7119 -4.7091 -4.5976 -4.5954 -4.4982 -4.4972 -4.3462 -4.3457 -4.1690 -4.1678 -3.9371 -3.9362 -3.8749 -3.8732 -3.6990 -3.6984 -3.3536 -3.3521 -3.2965 -3.2960 -3.1460 -3.1452 -2.8502 -2.8485 -2.7535 -2.7528 -2.6572 -2.6560 -1.8824 -1.8815 -1.7437 -1.7420 -1.6071 -1.6059 -1.5229 -1.5215 -1.1222 -1.1205 -0.7841 -0.7833 -0.1709 -0.1692 0.0231 0.0249 0.4550 0.4564 k =-0.1573 0.3515-0.1481 ( 53262 PWs) bands (ev): -20.3509 -20.3488 -20.1997 -20.1981 -19.9643 -19.9627 -19.8791 -19.8776 -13.9038 -13.8845 -13.8260 -13.7995 -12.9215 -12.8728 -12.8520 -12.8315 -11.7611 -11.6826 -11.6614 -11.6568 -8.9215 -8.8513 -8.7659 -8.7519 -8.0625 -8.0288 -7.0526 -7.0169 -6.7308 -6.7205 -6.6959 -6.6897 -6.2275 -6.1998 -6.1098 -6.0863 -5.6052 -5.5453 -5.1851 -5.1516 -5.1135 -5.0602 -4.8267 -4.7639 -4.7368 -4.6609 -4.5343 -4.5078 -4.4604 -4.4327 -4.3245 -4.2880 -4.2075 -4.1395 -3.9503 -3.8735 -3.8313 -3.7905 -3.7760 -3.6386 -3.5064 -3.4761 -3.3920 -3.3620 -3.2869 -3.2672 -2.9142 -2.9019 -2.8712 -2.8609 -2.7257 -2.6996 -1.8349 -1.8307 -1.7594 -1.7552 -1.6182 -1.6153 -1.5715 -1.5620 -1.2057 -1.1897 -0.8919 -0.7943 -0.4406 -0.4368 0.0066 0.0145 0.4433 0.4530 k =-0.1651 0.3515 0.4277 ( 53271 PWs) bands (ev): -20.3505 -20.3492 -20.1998 -20.1981 -19.9642 -19.9628 -19.8791 -19.8777 -13.9059 -13.8825 -13.8226 -13.8028 -12.9024 -12.8901 -12.8581 -12.8282 -11.7380 -11.6964 -11.6736 -11.6534 -8.8986 -8.8543 -8.7849 -8.7546 -8.0511 -8.0378 -7.0532 -7.0178 -6.7271 -6.7255 -6.6950 -6.6890 -6.2263 -6.1952 -6.1089 -6.0948 -5.6096 -5.5378 -5.1707 -5.1597 -5.0976 -5.0890 -4.8108 -4.7838 -4.6984 -4.6555 -4.5482 -4.5353 -4.4591 -4.4341 -4.3129 -4.2521 -4.2102 -4.1915 -3.9513 -3.9002 -3.8173 -3.7994 -3.7027 -3.6767 -3.5104 -3.4651 -3.3898 -3.3686 -3.2794 -3.2749 -2.9103 -2.8998 -2.8726 -2.8708 -2.7182 -2.6999 -1.8354 -1.8319 -1.7594 -1.7560 -1.6225 -1.6156 -1.5690 -1.5623 -1.2012 -1.1955 -0.8709 -0.8120 -0.4406 -0.4333 0.0034 0.0148 0.4408 0.4539 k =-0.1612 0.3515 0.1398 ( 53240 PWs) bands (ev): -20.3509 -20.3489 -20.1998 -20.1980 -19.9641 -19.9630 -19.8791 -19.8776 -13.9117 -13.8580 -13.8515 -13.7926 -12.9162 -12.8697 -12.8542 -12.8387 -11.7414 -11.6920 -11.6699 -11.6581 -8.8979 -8.8564 -8.7745 -8.7635 -8.0672 -8.0217 -7.0703 -6.9990 -6.7313 -6.7191 -6.6996 -6.6869 -6.2202 -6.2003 -6.1203 -6.0841 -5.6344 -5.4959 -5.2141 -5.1906 -5.0880 -5.0080 -4.8570 -4.7895 -4.7329 -4.6272 -4.5337 -4.5331 -4.4404 -4.4377 -4.3059 -4.2804 -4.2288 -4.1504 -3.9520 -3.8941 -3.8247 -3.7919 -3.7470 -3.6424 -3.5045 -3.4826 -3.3880 -3.3643 -3.2867 -3.2663 -2.9134 -2.9020 -2.8728 -2.8649 -2.7208 -2.7012 -1.8356 -1.8302 -1.7608 -1.7536 -1.6160 -1.6149 -1.5728 -1.5634 -1.2054 -1.1925 -0.8610 -0.8219 -0.4414 -0.4365 0.0029 0.0196 0.4418 0.4526 k = 0.4792 0.3513-0.1316 ( 53219 PWs) bands (ev): -20.3505 -20.3492 -20.1998 -20.1981 -19.9642 -19.9628 -19.8790 -19.8777 -13.9055 -13.8821 -13.8233 -13.8031 -12.9089 -12.8947 -12.8496 -12.8242 -11.7175 -11.6963 -11.6829 -11.6672 -8.9139 -8.8583 -8.7642 -8.7508 -8.0507 -8.0376 -7.0544 -7.0186 -6.7267 -6.7242 -6.6969 -6.6909 -6.2209 -6.1906 -6.1114 -6.1032 -5.6086 -5.5349 -5.1868 -5.1565 -5.1044 -5.0610 -4.8387 -4.8030 -4.7078 -4.6662 -4.5246 -4.5005 -4.4481 -4.4371 -4.3222 -4.2796 -4.2338 -4.1554 -3.9030 -3.8796 -3.8134 -3.8058 -3.7312 -3.7008 -3.5055 -3.4766 -3.3911 -3.3741 -3.2744 -3.2716 -2.9119 -2.9061 -2.8706 -2.8641 -2.7140 -2.6953 -1.8342 -1.8314 -1.7596 -1.7563 -1.6170 -1.6140 -1.5682 -1.5655 -1.2000 -1.1963 -0.8784 -0.8199 -0.4427 -0.4351 0.0043 0.0168 0.4451 0.4560 ------ SPIN DOWN ---------- k = 0.1571 0.3514 0.1481 ( 53262 PWs) bands (ev): -20.2361 -20.2340 -20.0865 -20.0849 -19.8446 -19.8429 -19.7535 -19.7521 -13.8746 -13.8560 -13.7976 -13.7710 -12.8907 -12.8422 -12.8193 -12.7993 -11.7454 -11.6667 -11.6448 -11.6406 -8.9003 -8.8274 -8.7300 -8.7169 -7.9536 -7.9189 -6.9769 -6.9393 -6.6200 -6.6118 -6.3149 -6.2994 -6.1827 -6.1557 -6.0729 -6.0514 -5.5896 -5.5281 -5.1670 -5.1347 -5.0998 -5.0409 -4.8084 -4.7445 -4.6881 -4.6287 -4.4432 -4.4221 -4.4078 -4.3794 -4.2983 -4.2695 -4.1883 -4.1250 -3.8054 -3.7868 -3.7455 -3.7395 -3.7131 -3.5998 -3.4439 -3.4046 -3.3538 -3.3233 -3.1633 -3.1311 -2.8639 -2.8461 -2.6003 -2.5937 -1.4662 -1.4562 -1.3956 -1.3890 -1.3700 -1.3579 -1.3147 -1.3111 -1.1200 -1.1163 -0.9018 -0.8934 -0.6808 -0.5876 -0.3284 -0.3242 0.1214 0.1284 2.0983 2.1023 k = 0.1649 0.3514-0.4277 ( 53271 PWs) bands (ev): -20.2357 -20.2344 -20.0865 -20.0848 -19.8444 -19.8431 -19.7535 -19.7522 -13.8768 -13.8541 -13.7940 -13.7745 -12.8731 -12.8573 -12.8260 -12.7961 -11.7220 -11.6805 -11.6572 -11.6373 -8.8783 -8.8328 -8.7462 -8.7190 -7.9417 -7.9285 -6.9775 -6.9403 -6.6183 -6.6145 -6.3105 -6.3017 -6.1795 -6.1517 -6.0741 -6.0595 -5.5927 -5.5217 -5.1577 -5.1390 -5.0788 -5.0748 -4.7876 -4.7699 -4.6590 -4.6211 -4.4564 -4.4463 -4.4001 -4.3730 -4.2946 -4.2363 -4.1967 -4.1776 -3.8095 -3.7657 -3.7570 -3.7421 -3.6658 -3.6250 -3.4519 -3.4115 -3.3444 -3.3196 -3.1520 -3.1436 -2.8587 -2.8491 -2.5982 -2.5963 -1.4633 -1.4581 -1.3937 -1.3923 -1.3668 -1.3628 -1.3167 -1.3111 -1.1200 -1.1151 -0.9001 -0.8968 -0.6612 -0.6040 -0.3296 -0.3218 0.1192 0.1286 2.0947 2.1051 k = 0.1610 0.3514-0.1398 ( 53240 PWs) bands (ev): -20.2360 -20.2340 -20.0866 -20.0848 -19.8443 -19.8432 -19.7535 -19.7521 -13.8827 -13.8291 -13.8234 -13.7642 -12.8855 -12.8377 -12.8244 -12.8050 -11.7256 -11.6755 -11.6544 -11.6414 -8.8770 -8.8350 -8.7374 -8.7270 -7.9587 -7.9113 -6.9953 -6.9206 -6.6213 -6.6101 -6.3209 -6.2962 -6.1712 -6.1531 -6.0863 -6.0512 -5.6185 -5.4792 -5.1998 -5.1663 -5.0758 -4.9898 -4.8408 -4.7693 -4.6862 -4.5977 -4.4521 -4.4317 -4.3883 -4.3788 -4.2876 -4.2594 -4.2119 -4.1396 -3.8005 -3.7832 -3.7602 -3.7377 -3.6814 -3.6137 -3.4392 -3.4192 -3.3475 -3.3232 -3.1591 -3.1352 -2.8611 -2.8477 -2.6004 -2.5945 -1.4653 -1.4550 -1.3954 -1.3902 -1.3703 -1.3566 -1.3161 -1.3114 -1.1191 -1.1175 -0.9022 -0.8950 -0.6510 -0.6148 -0.3279 -0.3250 0.1167 0.1333 2.0960 2.1038 k = 0.1575-1.0544 0.1481 ( 53194 PWs) bands (ev): -20.1891 -20.1876 -20.1209 -20.1196 -19.8053 -19.8040 -19.7839 -19.7829 -13.9066 -13.9051 -13.7956 -13.7940 -12.8892 -12.8881 -12.8240 -12.8227 -11.6745 -11.6732 -11.6398 -11.6384 -8.8190 -8.8183 -8.7125 -8.7113 -7.8566 -7.8557 -6.9086 -6.9072 -6.5661 -6.5652 -6.2967 -6.2955 -6.2235 -6.2222 -6.1126 -6.1115 -5.6968 -5.6949 -5.3026 -5.2984 -5.2135 -5.2125 -4.9882 -4.9873 -4.6928 -4.6907 -4.4740 -4.4728 -4.4606 -4.4587 -4.3480 -4.3474 -4.1471 -4.1464 -3.8369 -3.8353 -3.7641 -3.7638 -3.6579 -3.6577 -3.3197 -3.3192 -3.2597 -3.2582 -3.0242 -3.0229 -2.6354 -2.6338 -2.5685 -2.5667 -1.4506 -1.4497 -1.4358 -1.4339 -1.3401 -1.3386 -1.3042 -1.3033 -1.1007 -1.0991 -0.7364 -0.7346 -0.5851 -0.5842 -0.1402 -0.1385 0.1731 0.1750 2.1031 2.1048 k = 0.1653-1.0543-0.4277 ( 53170 PWs) bands (ev): -20.1891 -20.1876 -20.1209 -20.1196 -19.8053 -19.8040 -19.7839 -19.7829 -13.9068 -13.9053 -13.7955 -13.7939 -12.8876 -12.8865 -12.8256 -12.8243 -11.6729 -11.6715 -11.6414 -11.6400 -8.8175 -8.8168 -8.7139 -8.7128 -7.8586 -7.8577 -6.9032 -6.9018 -6.5657 -6.5647 -6.2973 -6.2960 -6.2138 -6.2123 -6.1276 -6.1266 -5.6909 -5.6889 -5.3078 -5.3036 -5.2311 -5.2308 -4.9795 -4.9785 -4.6899 -4.6873 -4.4831 -4.4820 -4.4380 -4.4367 -4.3061 -4.3052 -4.1982 -4.1975 -3.8406 -3.8390 -3.7459 -3.7456 -3.6692 -3.6689 -3.3131 -3.3122 -3.2733 -3.2717 -3.0176 -3.0156 -2.6352 -2.6337 -2.5686 -2.5669 -1.4684 -1.4671 -1.4178 -1.4164 -1.3410 -1.3394 -1.3039 -1.3030 -1.1004 -1.0988 -0.7359 -0.7340 -0.5861 -0.5852 -0.1386 -0.1369 0.1707 0.1727 2.1038 2.1055 k = 0.1614-1.0543-0.1398 ( 53228 PWs) bands (ev): -20.1891 -20.1876 -20.1209 -20.1196 -19.8053 -19.8040 -19.7839 -19.7829 -13.9065 -13.9051 -13.7957 -13.7941 -12.8882 -12.8871 -12.8251 -12.8238 -11.6734 -11.6721 -11.6408 -11.6394 -8.8186 -8.8179 -8.7130 -8.7118 -7.8568 -7.8559 -6.9075 -6.9062 -6.5661 -6.5651 -6.2967 -6.2955 -6.2157 -6.2141 -6.1228 -6.1214 -5.7030 -5.7012 -5.2927 -5.2885 -5.2136 -5.2126 -4.9853 -4.9844 -4.7029 -4.7007 -4.4861 -4.4849 -4.4433 -4.4426 -4.3178 -4.3171 -4.1897 -4.1891 -3.8353 -3.8339 -3.7296 -3.7288 -3.6822 -3.6815 -3.3151 -3.3144 -3.2670 -3.2652 -3.0220 -3.0207 -2.6351 -2.6337 -2.5681 -2.5664 -1.4604 -1.4592 -1.4241 -1.4226 -1.3425 -1.3409 -1.3041 -1.3032 -1.1007 -1.0991 -0.7364 -0.7345 -0.5844 -0.5835 -0.1413 -0.1397 0.1736 0.1755 2.1037 2.1054 k =-0.4794 0.3516 0.1315 ( 53219 PWs) bands (ev): -20.2356 -20.2344 -20.0865 -20.0849 -19.8444 -19.8431 -19.7535 -19.7521 -13.8766 -13.8536 -13.7944 -13.7749 -12.8793 -12.8628 -12.8175 -12.7916 -11.7013 -11.6804 -11.6667 -11.6512 -8.8924 -8.8370 -8.7275 -8.7139 -7.9417 -7.9280 -6.9785 -6.9412 -6.6179 -6.6142 -6.3128 -6.3045 -6.1752 -6.1460 -6.0759 -6.0691 -5.5917 -5.5182 -5.1725 -5.1371 -5.0853 -5.0425 -4.8072 -4.7889 -4.6684 -4.6276 -4.4366 -4.4149 -4.3915 -4.3812 -4.3014 -4.2615 -4.2185 -4.1424 -3.7792 -3.7581 -3.7368 -3.7191 -3.6830 -3.6671 -3.4471 -3.4181 -3.3530 -3.3340 -3.1479 -3.1408 -2.8571 -2.8519 -2.5963 -2.5948 -1.4570 -1.4564 -1.3963 -1.3938 -1.3620 -1.3594 -1.3167 -1.3111 -1.1196 -1.1148 -0.8998 -0.8961 -0.6679 -0.6124 -0.3303 -0.3224 0.1208 0.1302 2.0948 2.1057 k =-0.4717 0.3516-0.4443 ( 53244 PWs) bands (ev): -20.2356 -20.2344 -20.0867 -20.0847 -19.8448 -19.8427 -19.7535 -19.7521 -13.8855 -13.8269 -13.8194 -13.7677 -12.8861 -12.8514 -12.8333 -12.7794 -11.7173 -11.6956 -11.6478 -11.6394 -8.9205 -8.8160 -8.7174 -8.7156 -7.9482 -7.9211 -6.9989 -6.9244 -6.6198 -6.6131 -6.3154 -6.3007 -6.1883 -6.1298 -6.0795 -6.0666 -5.6198 -5.4642 -5.2149 -5.1596 -5.0508 -5.0388 -4.8164 -4.8046 -4.6610 -4.5981 -4.4266 -4.4064 -4.4057 -4.4035 -4.3075 -4.2524 -4.2440 -4.0982 -3.7775 -3.7752 -3.7429 -3.7388 -3.6744 -3.6522 -3.4571 -3.4040 -3.3592 -3.3284 -3.1517 -3.1375 -2.8592 -2.8494 -2.5966 -2.5942 -1.4589 -1.4578 -1.3955 -1.3928 -1.3649 -1.3609 -1.3183 -1.3074 -1.1216 -1.1116 -0.9001 -0.8953 -0.6959 -0.5847 -0.3321 -0.3195 0.1151 0.1343 2.0899 2.1111 k =-0.4790-1.0542 0.1316 ( 53184 PWs) bands (ev): -20.1891 -20.1876 -20.1208 -20.1196 -19.8052 -19.8040 -19.7839 -19.7829 -13.9080 -13.9065 -13.7942 -13.7926 -12.8814 -12.8803 -12.8322 -12.8310 -11.6626 -11.6614 -11.6512 -11.6501 -8.8005 -8.7996 -8.7321 -8.7310 -7.8596 -7.8587 -6.9038 -6.9024 -6.5659 -6.5650 -6.2919 -6.2907 -6.2247 -6.2232 -6.1109 -6.1097 -5.6960 -5.6939 -5.3092 -5.3062 -5.2076 -5.2058 -5.0141 -5.0128 -4.6535 -4.6509 -4.5126 -4.5107 -4.4477 -4.4472 -4.2977 -4.2972 -4.2004 -4.1994 -3.8409 -3.8392 -3.7587 -3.7580 -3.6733 -3.6727 -3.2958 -3.2951 -3.2462 -3.2447 -3.0376 -3.0367 -2.6355 -2.6339 -2.5679 -2.5661 -1.4570 -1.4555 -1.4342 -1.4329 -1.3430 -1.3414 -1.3040 -1.3031 -1.1013 -1.0997 -0.7358 -0.7339 -0.5785 -0.5777 -0.1394 -0.1377 0.1736 0.1755 2.1028 2.1045 k =-0.4712-1.0541-0.4442 ( 53192 PWs) bands (ev): -20.1891 -20.1876 -20.1208 -20.1196 -19.8053 -19.8040 -19.7839 -19.7829 -13.9083 -13.9068 -13.7939 -13.7923 -12.8819 -12.8810 -12.8315 -12.8304 -11.6637 -11.6629 -11.6497 -11.6491 -8.7994 -8.7985 -8.7330 -8.7318 -7.8615 -7.8607 -6.8986 -6.8971 -6.5656 -6.5648 -6.2927 -6.2913 -6.2297 -6.2286 -6.1061 -6.1054 -5.6981 -5.6959 -5.3040 -5.3009 -5.2376 -5.2369 -4.9774 -4.9763 -4.6781 -4.6754 -4.4979 -4.4955 -4.4433 -4.4424 -4.3324 -4.3321 -4.1576 -4.1563 -3.8392 -3.8376 -3.7920 -3.7916 -3.6551 -3.6549 -3.3054 -3.3049 -3.2389 -3.2377 -3.0351 -3.0342 -2.6379 -2.6365 -2.5661 -2.5645 -1.4499 -1.4487 -1.4429 -1.4418 -1.3402 -1.3387 -1.3053 -1.3045 -1.1014 -1.0998 -0.7360 -0.7342 -0.5776 -0.5767 -0.1390 -0.1374 0.1718 0.1738 2.1024 2.1040 k =-0.1573 0.3515-0.1481 ( 53262 PWs) bands (ev): -20.2361 -20.2340 -20.0864 -20.0849 -19.8445 -19.8429 -19.7535 -19.7521 -13.8748 -13.8558 -13.7975 -13.7711 -12.8905 -12.8430 -12.8186 -12.7994 -11.7454 -11.6666 -11.6451 -11.6404 -8.9000 -8.8278 -8.7308 -8.7159 -7.9537 -7.9188 -6.9768 -6.9395 -6.6198 -6.6120 -6.3148 -6.2994 -6.1838 -6.1546 -6.0728 -6.0515 -5.5890 -5.5289 -5.1658 -5.1336 -5.1018 -5.0410 -4.8089 -4.7440 -4.6886 -4.6280 -4.4446 -4.4210 -4.4070 -4.3802 -4.2983 -4.2696 -4.1885 -4.1249 -3.8052 -3.7863 -3.7458 -3.7392 -3.7135 -3.5997 -3.4443 -3.4040 -3.3548 -3.3227 -3.1636 -3.1308 -2.8637 -2.8463 -2.6009 -2.5932 -1.4671 -1.4554 -1.3959 -1.3887 -1.3695 -1.3580 -1.3140 -1.3119 -1.1206 -1.1158 -0.9017 -0.8934 -0.6808 -0.5874 -0.3280 -0.3247 0.1213 0.1285 2.0968 2.1038 k =-0.1651 0.3515 0.4277 ( 53271 PWs) bands (ev): -20.2357 -20.2344 -20.0865 -20.0849 -19.8444 -19.8431 -19.7535 -19.7522 -13.8771 -13.8537 -13.7942 -13.7744 -12.8727 -12.8579 -12.8261 -12.7959 -11.7221 -11.6802 -11.6576 -11.6371 -8.8780 -8.8331 -8.7472 -8.7180 -7.9421 -7.9281 -6.9774 -6.9404 -6.6180 -6.6147 -6.3100 -6.3023 -6.1800 -6.1511 -6.0729 -6.0607 -5.5934 -5.5210 -5.1573 -5.1398 -5.0791 -5.0736 -4.7880 -4.7695 -4.6577 -4.6227 -4.4596 -4.4457 -4.3968 -4.3739 -4.2938 -4.2362 -4.1976 -4.1777 -3.8092 -3.7673 -3.7557 -3.7419 -3.6655 -3.6253 -3.4527 -3.4105 -3.3460 -3.3185 -3.1524 -3.1432 -2.8585 -2.8494 -2.5986 -2.5959 -1.4645 -1.4571 -1.3949 -1.3910 -1.3655 -1.3640 -1.3168 -1.3110 -1.1204 -1.1148 -0.9010 -0.8958 -0.6611 -0.6041 -0.3289 -0.3227 0.1188 0.1290 2.0942 2.1055 k =-0.1612 0.3515 0.1398 ( 53240 PWs) bands (ev): -20.2360 -20.2340 -20.0866 -20.0848 -19.8443 -19.8432 -19.7535 -19.7521 -13.8828 -13.8290 -13.8234 -13.7642 -12.8854 -12.8381 -12.8243 -12.8048 -11.7254 -11.6758 -11.6539 -11.6419 -8.8764 -8.8358 -8.7377 -8.7264 -7.9587 -7.9113 -6.9953 -6.9208 -6.6213 -6.6101 -6.3205 -6.2968 -6.1713 -6.1530 -6.0861 -6.0514 -5.6186 -5.4793 -5.1989 -5.1665 -5.0758 -4.9904 -4.8412 -4.7682 -4.6859 -4.5974 -4.4552 -4.4325 -4.3887 -4.3745 -4.2876 -4.2607 -4.2118 -4.1395 -3.7997 -3.7840 -3.7606 -3.7374 -3.6816 -3.6132 -3.4400 -3.4186 -3.3489 -3.3219 -3.1590 -3.1353 -2.8602 -2.8486 -2.6008 -2.5942 -1.4662 -1.4542 -1.3952 -1.3903 -1.3697 -1.3569 -1.3154 -1.3122 -1.1196 -1.1170 -0.9027 -0.8944 -0.6510 -0.6148 -0.3283 -0.3247 0.1168 0.1331 2.0957 2.1041 k = 0.4792 0.3513-0.1316 ( 53219 PWs) bands (ev): -20.2356 -20.2344 -20.0865 -20.0849 -19.8444 -19.8431 -19.7535 -19.7521 -13.8768 -13.8533 -13.7947 -13.7747 -12.8790 -12.8632 -12.8172 -12.7917 -11.7012 -11.6805 -11.6666 -11.6512 -8.8922 -8.8375 -8.7265 -8.7147 -7.9418 -7.9280 -6.9786 -6.9410 -6.6178 -6.6144 -6.3134 -6.3037 -6.1759 -6.1453 -6.0763 -6.0687 -5.5922 -5.5176 -5.1726 -5.1387 -5.0829 -5.0431 -4.8091 -4.7871 -4.6676 -4.6288 -4.4361 -4.4131 -4.3942 -4.3799 -4.3026 -4.2606 -4.2189 -4.1423 -3.7767 -3.7596 -3.7366 -3.7208 -3.6827 -3.6669 -3.4467 -3.4186 -3.3518 -3.3350 -3.1483 -3.1405 -2.8568 -2.8522 -2.5970 -2.5942 -1.4578 -1.4555 -1.3957 -1.3945 -1.3621 -1.3592 -1.3165 -1.3114 -1.1201 -1.1144 -0.8989 -0.8969 -0.6681 -0.6121 -0.3294 -0.3233 0.1201 0.1308 2.0946 2.1059 highest occupied, lowest unoccupied level (ev): 0.4626 2.0899 ! total energy = -693.89590817 Ry Harris-Foulkes estimate = -693.89590817 Ry estimated scf accuracy < 8.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -789.75528910 Ry hartree contribution = 464.77590258 Ry xc contribution = -174.37691205 Ry ewald contribution = -194.53960961 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00028532 -0.00025127 -0.00003997 atom 3 type 3 force = -0.00003701 -0.00017676 -0.00014603 atom 4 type 2 force = -0.00006598 0.00015635 0.00001211 atom 5 type 4 force = -0.00023075 0.00001506 -0.00000664 atom 6 type 2 force = -0.00006810 -0.00002960 0.00002706 atom 7 type 4 force = -0.00005063 -0.00000182 -0.00004148 atom 8 type 4 force = 0.00003194 -0.00010470 0.00010001 atom 9 type 4 force = 0.00004581 -0.00020737 -0.00004392 atom 10 type 2 force = -0.00006684 -0.00015520 0.00010256 atom 11 type 2 force = -0.00014058 -0.00023167 0.00004713 atom 12 type 4 force = -0.00020291 0.00002016 0.00022652 atom 13 type 4 force = -0.00025855 0.00020718 0.00005667 atom 14 type 4 force = 0.00027098 -0.00023873 -0.00008308 atom 15 type 2 force = -0.00035474 0.00009928 -0.00015564 atom 16 type 3 force = 0.00028532 0.00025127 0.00003997 atom 17 type 3 force = 0.00003701 0.00017676 0.00014603 atom 18 type 2 force = 0.00006598 -0.00015635 -0.00001211 atom 19 type 4 force = 0.00023075 -0.00001506 0.00000664 atom 20 type 2 force = 0.00006810 0.00002960 -0.00002706 atom 21 type 4 force = 0.00005063 0.00000182 0.00004148 atom 22 type 4 force = -0.00003194 0.00010470 -0.00010001 atom 23 type 4 force = -0.00004581 0.00020737 0.00004392 atom 24 type 2 force = 0.00006684 0.00015520 -0.00010256 atom 25 type 2 force = 0.00014058 0.00023167 -0.00004713 atom 26 type 4 force = 0.00020291 -0.00002016 -0.00022652 atom 27 type 4 force = 0.00025855 -0.00020718 -0.00005667 atom 28 type 4 force = -0.00027098 0.00023873 0.00008308 atom 29 type 2 force = 0.00035474 -0.00009928 0.00015564 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = 0.00024024 -0.00030574 0.00003299 atom 32 type 3 force = -0.00000765 0.00023613 0.00009641 atom 33 type 2 force = 0.00004293 0.00016045 -0.00002191 atom 34 type 4 force = 0.00024767 0.00004309 0.00009379 atom 35 type 2 force = 0.00011296 0.00014339 -0.00006323 atom 36 type 4 force = 0.00001948 -0.00011676 0.00007596 atom 37 type 4 force = -0.00007955 -0.00009182 0.00005069 atom 38 type 4 force = 0.00006387 -0.00027609 -0.00000475 atom 39 type 2 force = 0.00014665 -0.00000335 0.00006761 atom 40 type 2 force = 0.00006817 -0.00018494 -0.00009577 atom 41 type 4 force = 0.00020832 -0.00001120 -0.00022661 atom 42 type 4 force = 0.00027521 0.00022887 -0.00013500 atom 43 type 4 force = -0.00029584 -0.00018079 0.00007063 atom 44 type 2 force = 0.00012335 -0.00003097 -0.00000927 atom 45 type 3 force = -0.00024024 0.00030574 -0.00003299 atom 46 type 3 force = 0.00000765 -0.00023613 -0.00009641 atom 47 type 2 force = -0.00004293 -0.00016045 0.00002191 atom 48 type 4 force = -0.00024767 -0.00004309 -0.00009379 atom 49 type 2 force = -0.00011296 -0.00014339 0.00006323 atom 50 type 4 force = -0.00001948 0.00011676 -0.00007596 atom 51 type 4 force = 0.00007955 0.00009182 -0.00005069 atom 52 type 4 force = -0.00006387 0.00027609 0.00000475 atom 53 type 2 force = -0.00014665 0.00000335 -0.00006761 atom 54 type 2 force = -0.00006817 0.00018494 0.00009577 atom 55 type 4 force = -0.00020832 0.00001120 0.00022661 atom 56 type 4 force = -0.00027521 -0.00022887 0.00013500 atom 57 type 4 force = 0.00029584 0.00018079 -0.00007063 atom 58 type 2 force = -0.00012335 0.00003097 0.00000927 Total force = 0.001954 Total SCF correction = 0.000212 SCF correction compared to forces is large: reduce conv_thr to get better values Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.03 0.00000155 -0.00000015 -0.00000005 0.23 -0.02 -0.01 -0.00000015 -0.00000080 0.00000015 -0.02 -0.12 0.02 -0.00000005 0.00000015 -0.00000129 -0.01 0.02 -0.19 number of scf cycles = 45 number of bfgs steps = 44 enthalpy old = -693.8959011322 Ry enthalpy new = -693.8959081668 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0026658396 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 4256.20829 a.u.^3 ( 630.70499 Ang^3 ) density = 1.37835 g/cm^3 CELL_PARAMETERS (angstrom) 10.798547283 0.003269737 0.146680497 0.001526301 4.891956330 0.000380537 -0.309087729 0.000672067 11.935088866 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.770820166 0.982226309 12.016369812 O 0.435588530 0.951242429 10.368737343 C 9.346995168 2.400512131 10.161641238 H 8.973882596 3.211395848 9.538941770 C 0.650664818 2.572227321 8.646785222 H 1.343852799 1.858922974 8.187486829 H 1.247142486 3.379496032 9.098364736 H 0.006913320 3.022349814 7.882027245 C 8.503005923 1.942290197 11.190351036 C 7.178838718 2.633857092 11.413694242 H 7.634572095 3.410271659 0.244326731 H 6.440233433 1.917460716 11.791866518 H 6.810068634 3.119639461 10.502672391 C -0.157753101 1.912370950 9.737518949 O 1.720165688 3.913671825 0.065780087 O 10.055397325 3.944655706 1.713412567 C 1.143990687 2.495386003 1.920508672 H 1.517103258 1.684502286 2.543208130 C 9.840321037 2.323670813 3.435364678 H 9.147133055 3.036975160 3.894663082 H 9.243843369 1.516402102 2.983785164 H 10.484072545 1.873548320 4.200122665 C 1.987979931 2.953607937 0.891798864 C 3.312147137 2.262041042 0.668455658 H 2.856413760 1.485626475 11.837823179 H 4.050752422 2.978437418 0.290283392 H 3.680917221 1.776258673 1.579477509 C 10.648738956 2.983527184 2.344630961 Cu 5.245492933 2.447949067 6.041074950 O 6.960440677 3.431513334 6.100977807 O 4.505997740 3.390654633 7.615861418 C 6.387909661 -0.048763788 7.961949653 H 6.760874472 0.762897363 8.583894889 C 4.285022861 0.127168280 9.329160879 H 3.591234291 4.308275638 9.789289712 H 3.691081359 0.933133899 8.871944587 H 4.926201229 0.580403130 10.094194677 C 7.231003135 4.387665587 6.930858796 C 8.554573314 0.185781269 6.707759224 H 8.410203742 0.963259501 5.942072433 H 9.293828729 4.360170559 6.330486548 H 8.923566253 0.670414837 7.619299471 C 5.096970449 4.355947999 8.242661520 O 3.530545188 1.464384800 5.981172092 O 5.984988115 1.505243501 4.466288492 C 4.103076194 4.944661922 4.120200247 H 3.730111383 4.133000772 3.498255010 C 6.205963004 4.768729854 2.752989031 H 6.899751564 0.587622496 2.292860188 H 6.799904495 3.962764236 3.210205312 H 5.564784626 4.315495004 1.987955233 C 3.259982720 0.508232547 5.151291114 C 1.936412541 4.710116865 5.374390675 H 2.080782113 3.932638633 6.140077467 H 1.197157126 0.535727575 5.751663362 H 1.567419602 4.225483298 4.462850439 C 5.394015416 0.539950135 3.839488391 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 177.98467, renormalised to 178.00000 total cpu time spent up to now is 15425.3 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 3.3 total cpu time spent up to now is 15476.4 secs total energy = -693.89589556 Ry Harris-Foulkes estimate = -693.95647464 Ry estimated scf accuracy < 0.00002612 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 4.8 total cpu time spent up to now is 15517.6 secs total energy = -693.89590593 Ry Harris-Foulkes estimate = -693.89594003 Ry estimated scf accuracy < 0.00009772 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 4.0 total cpu time spent up to now is 15544.8 secs total energy = -693.89591614 Ry Harris-Foulkes estimate = -693.89591793 Ry estimated scf accuracy < 0.00000462 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.60E-09, avg # of iterations = 3.0 total cpu time spent up to now is 15570.9 secs total energy = -693.89591635 Ry Harris-Foulkes estimate = -693.89591698 Ry estimated scf accuracy < 0.00000172 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.69E-10, avg # of iterations = 3.3 total cpu time spent up to now is 15592.9 secs total energy = -693.89591662 Ry Harris-Foulkes estimate = -693.89591669 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.64E-11, avg # of iterations = 4.0 total cpu time spent up to now is 15624.4 secs total energy = -693.89591667 Ry Harris-Foulkes estimate = -693.89591668 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.39E-11, avg # of iterations = 3.0 Magnetic moment per site: atom: 1 charge: 8.6033 magn: 0.6248 constr: 0.0000 atom: 2 charge: 3.5161 magn: 0.0641 constr: 0.0000 atom: 3 charge: 3.5161 magn: 0.0644 constr: 0.0000 atom: 4 charge: 0.6343 magn: 0.0013 constr: 0.0000 atom: 5 charge: 0.3599 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6458 magn: 0.0017 constr: 0.0000 atom: 7 charge: 0.4290 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.3760 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4031 magn: 0.0004 constr: 0.0000 atom: 10 charge: 0.6236 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6435 magn: 0.0016 constr: 0.0000 atom: 12 charge: 0.3839 magn: -0.0001 constr: 0.0000 atom: 13 charge: 0.4269 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.3885 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6192 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.5161 magn: 0.0641 constr: 0.0000 atom: 17 charge: 3.5161 magn: 0.0644 constr: 0.0000 atom: 18 charge: 0.6343 magn: 0.0013 constr: 0.0000 atom: 19 charge: 0.3599 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6458 magn: 0.0017 constr: 0.0000 atom: 21 charge: 0.4290 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.3760 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4031 magn: 0.0004 constr: 0.0000 atom: 24 charge: 0.6236 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6435 magn: 0.0016 constr: 0.0000 atom: 26 charge: 0.3839 magn: -0.0001 constr: 0.0000 atom: 27 charge: 0.4269 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.3885 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6192 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.6030 magn: 0.6248 constr: 0.0000 atom: 31 charge: 3.5132 magn: 0.0640 constr: 0.0000 atom: 32 charge: 3.5157 magn: 0.0645 constr: 0.0000 atom: 33 charge: 0.6330 magn: 0.0013 constr: 0.0000 atom: 34 charge: 0.3589 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6474 magn: 0.0017 constr: 0.0000 atom: 36 charge: 0.4297 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.3748 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4031 magn: 0.0004 constr: 0.0000 atom: 39 charge: 0.6225 magn: -0.0009 constr: 0.0000 atom: 40 charge: 0.6423 magn: 0.0016 constr: 0.0000 atom: 41 charge: 0.3832 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4254 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.3862 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6196 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.5132 magn: 0.0640 constr: 0.0000 atom: 46 charge: 3.5157 magn: 0.0645 constr: 0.0000 atom: 47 charge: 0.6330 magn: 0.0013 constr: 0.0000 atom: 48 charge: 0.3589 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6474 magn: 0.0017 constr: 0.0000 atom: 50 charge: 0.4297 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.3748 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4031 magn: 0.0004 constr: 0.0000 atom: 53 charge: 0.6225 magn: -0.0009 constr: 0.0000 atom: 54 charge: 0.6423 magn: 0.0016 constr: 0.0000 atom: 55 charge: 0.3832 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4254 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.3862 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6196 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 15646.3 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1571 0.3513 0.1481 ( 53262 PWs) bands (ev): -20.3511 -20.3490 -20.2000 -20.1982 -19.9643 -19.9625 -19.8792 -19.8775 -13.9040 -13.8851 -13.8264 -13.7998 -12.9218 -12.8722 -12.8528 -12.8317 -11.7604 -11.6820 -11.6603 -11.6563 -8.9208 -8.8498 -8.7641 -8.7518 -8.0625 -8.0290 -7.0524 -7.0162 -6.7310 -6.7205 -6.6961 -6.6895 -6.2259 -6.2003 -6.1094 -6.0855 -5.6065 -5.5450 -5.1874 -5.1522 -5.1122 -5.0613 -4.8261 -4.7639 -4.7356 -4.6614 -4.5316 -4.5085 -4.4602 -4.4313 -4.3238 -4.2880 -4.2069 -4.1391 -3.9506 -3.8727 -3.8309 -3.7898 -3.7759 -3.6375 -3.5062 -3.4763 -3.3915 -3.3623 -3.2871 -3.2675 -2.9145 -2.9018 -2.8695 -2.8618 -2.7246 -2.6989 -1.8340 -1.8308 -1.7591 -1.7542 -1.6187 -1.6134 -1.5719 -1.5616 -1.2050 -1.1893 -0.8912 -0.7936 -0.4404 -0.4362 0.0073 0.0147 0.4459 0.4524 k = 0.1649 0.3514-0.4278 ( 53271 PWs) bands (ev): -20.3507 -20.3493 -20.2000 -20.1982 -19.9642 -19.9626 -19.8791 -19.8775 -13.9060 -13.8833 -13.8228 -13.8032 -12.9030 -12.8897 -12.8582 -12.8286 -11.7371 -11.6961 -11.6724 -11.6527 -8.8979 -8.8530 -8.7828 -8.7546 -8.0508 -8.0382 -7.0528 -7.0173 -6.7282 -6.7245 -6.6953 -6.6888 -6.2251 -6.1952 -6.1094 -6.0931 -5.6094 -5.5391 -5.1714 -5.1595 -5.0988 -5.0901 -4.8101 -4.7842 -4.6982 -4.6535 -4.5454 -4.5341 -4.4607 -4.4335 -4.3129 -4.2522 -4.2087 -4.1911 -3.9515 -3.8996 -3.8155 -3.8008 -3.7024 -3.6751 -3.5094 -3.4662 -3.3890 -3.3689 -3.2785 -3.2764 -2.9109 -2.8991 -2.8727 -2.8702 -2.7168 -2.6995 -1.8341 -1.8324 -1.7587 -1.7554 -1.6231 -1.6135 -1.5704 -1.5609 -1.1997 -1.1958 -0.8701 -0.8112 -0.4409 -0.4323 0.0047 0.0144 0.4426 0.4541 k = 0.1610 0.3514-0.1399 ( 53240 PWs) bands (ev): -20.3511 -20.3490 -20.2001 -20.1981 -19.9641 -19.9627 -19.8792 -19.8775 -13.9120 -13.8585 -13.8520 -13.7929 -12.9164 -12.8695 -12.8544 -12.8391 -11.7407 -11.6910 -11.6698 -11.6569 -8.8976 -8.8545 -8.7734 -8.7629 -8.0673 -8.0217 -7.0699 -6.9984 -6.7317 -6.7190 -6.6995 -6.6869 -6.2191 -6.2003 -6.1199 -6.0834 -5.6350 -5.4963 -5.2159 -5.1906 -5.0881 -5.0084 -4.8575 -4.7895 -4.7315 -4.6275 -4.5330 -4.5280 -4.4428 -4.4376 -4.3053 -4.2791 -4.2285 -4.1501 -3.9521 -3.8934 -3.8237 -3.7931 -3.7453 -3.6418 -3.5032 -3.4837 -3.3869 -3.3652 -3.2875 -3.2663 -2.9139 -2.9016 -2.8709 -2.8660 -2.7192 -2.7008 -1.8348 -1.8301 -1.7603 -1.7528 -1.6158 -1.6139 -1.5729 -1.5631 -1.2045 -1.1922 -0.8605 -0.8210 -0.4404 -0.4367 0.0032 0.0202 0.4436 0.4530 k = 0.1575-1.0542 0.1482 ( 53194 PWs) bands (ev): -20.3055 -20.3038 -20.2336 -20.2321 -19.9258 -19.9243 -19.9091 -19.9077 -13.9352 -13.9337 -13.8241 -13.8224 -12.9177 -12.9165 -12.8585 -12.8571 -11.6897 -11.6882 -11.6555 -11.6540 -8.8381 -8.8373 -8.7484 -8.7471 -7.9687 -7.9683 -6.9869 -6.9857 -6.7165 -6.7153 -6.6492 -6.6482 -6.2659 -6.2646 -6.1462 -6.1451 -5.7111 -5.7092 -5.3187 -5.3153 -5.2361 -5.2356 -5.0110 -5.0101 -4.7322 -4.7306 -4.5741 -4.5732 -4.5095 -4.5083 -4.3604 -4.3597 -4.1587 -4.1575 -3.8963 -3.8960 -3.8769 -3.8760 -3.7175 -3.7174 -3.3603 -3.3590 -3.3171 -3.3165 -3.1377 -3.1366 -2.8488 -2.8474 -2.7536 -2.7529 -2.6466 -2.6461 -1.8822 -1.8811 -1.7431 -1.7414 -1.6023 -1.6010 -1.5254 -1.5241 -1.1218 -1.1200 -0.7912 -0.7904 -0.1710 -0.1693 0.0237 0.0257 0.4598 0.4616 k = 0.1653-1.0542-0.4277 ( 53170 PWs) bands (ev): -20.3055 -20.3038 -20.2336 -20.2321 -19.9258 -19.9243 -19.9091 -19.9077 -13.9353 -13.9338 -13.8239 -13.8223 -12.9161 -12.9149 -12.8601 -12.8587 -11.6881 -11.6866 -11.6570 -11.6555 -8.8365 -8.8357 -8.7500 -8.7486 -7.9705 -7.9701 -6.9818 -6.9805 -6.7168 -6.7156 -6.6487 -6.6478 -6.2576 -6.2563 -6.1593 -6.1584 -5.7036 -5.7015 -5.3238 -5.3201 -5.2593 -5.2583 -5.0020 -5.0009 -4.7213 -4.7189 -4.5845 -4.5832 -4.4921 -4.4908 -4.3190 -4.3178 -4.2081 -4.2071 -3.9038 -3.9032 -3.8787 -3.8779 -3.7039 -3.7034 -3.3627 -3.3610 -3.3225 -3.3217 -3.1367 -3.1349 -2.8499 -2.8485 -2.7250 -2.7235 -2.6708 -2.6696 -1.8831 -1.8821 -1.7431 -1.7414 -1.6028 -1.6014 -1.5241 -1.5228 -1.1214 -1.1197 -0.7921 -0.7914 -0.1691 -0.1673 0.0191 0.0213 0.4620 0.4638 k = 0.1614-1.0542-0.1398 ( 53228 PWs) bands (ev): -20.3055 -20.3038 -20.2336 -20.2321 -19.9258 -19.9243 -19.9091 -19.9078 -13.9351 -13.9336 -13.8242 -13.8225 -12.9166 -12.9154 -12.8596 -12.8582 -11.6887 -11.6872 -11.6565 -11.6549 -8.8376 -8.8368 -8.7490 -8.7477 -7.9688 -7.9684 -6.9859 -6.9848 -6.7165 -6.7153 -6.6491 -6.6481 -6.2596 -6.2582 -6.1546 -6.1534 -5.7170 -5.7151 -5.3091 -5.3057 -5.2343 -5.2337 -5.0100 -5.0089 -4.7475 -4.7457 -4.5676 -4.5663 -4.5070 -4.5062 -4.3303 -4.3294 -4.2008 -4.1998 -3.8852 -3.8848 -3.8699 -3.8687 -3.7229 -3.7221 -3.3518 -3.3505 -3.3302 -3.3295 -3.1373 -3.1363 -2.8489 -2.8475 -2.7324 -2.7316 -2.6645 -2.6641 -1.8808 -1.8798 -1.7430 -1.7413 -1.6033 -1.6020 -1.5253 -1.5240 -1.1216 -1.1198 -0.7910 -0.7902 -0.1730 -0.1713 0.0252 0.0271 0.4604 0.4622 k =-0.4795 0.3515 0.1316 ( 53219 PWs) bands (ev): -20.3507 -20.3493 -20.2000 -20.1982 -19.9642 -19.9626 -19.8791 -19.8775 -13.9057 -13.8828 -13.8233 -13.8037 -12.9093 -12.8945 -12.8500 -12.8243 -11.7169 -11.6955 -11.6823 -11.6664 -8.9132 -8.8568 -8.7642 -8.7489 -8.0507 -8.0377 -7.0539 -7.0184 -6.7265 -6.7247 -6.6971 -6.6907 -6.2199 -6.1905 -6.1107 -6.1027 -5.6087 -5.5361 -5.1865 -5.1556 -5.1082 -5.0607 -4.8365 -4.8047 -4.7071 -4.6647 -4.5225 -4.5029 -4.4451 -4.4374 -4.3209 -4.2801 -4.2332 -4.1551 -3.9031 -3.8783 -3.8147 -3.8047 -3.7296 -3.7005 -3.5061 -3.4755 -3.3922 -3.3733 -3.2757 -3.2707 -2.9114 -2.9065 -2.8689 -2.8655 -2.7131 -2.6939 -1.8333 -1.8314 -1.7589 -1.7557 -1.6160 -1.6139 -1.5679 -1.5655 -1.1999 -1.1952 -0.8775 -0.8192 -0.4432 -0.4341 0.0059 0.0162 0.4463 0.4568 k =-0.4716 0.3516-0.4443 ( 53244 PWs) bands (ev): -20.3507 -20.3493 -20.2002 -20.1980 -19.9645 -19.9623 -19.8791 -19.8775 -13.9146 -13.8564 -13.8480 -13.7964 -12.9153 -12.8850 -12.8647 -12.8121 -11.7327 -11.7105 -11.6636 -11.6548 -8.9414 -8.8362 -8.7527 -8.7512 -8.0569 -8.0312 -7.0735 -7.0023 -6.7272 -6.7238 -6.6999 -6.6878 -6.2347 -6.1753 -6.1138 -6.0987 -5.6364 -5.4822 -5.2298 -5.1816 -5.0655 -5.0605 -4.8430 -4.8277 -4.6960 -4.6265 -4.5141 -4.5123 -4.4574 -4.4506 -4.3306 -4.2666 -4.2580 -4.1130 -3.9039 -3.8783 -3.8138 -3.8119 -3.7526 -3.6863 -3.5161 -3.4605 -3.4010 -3.3694 -3.2740 -3.2721 -2.9058 -2.9023 -2.8726 -2.8691 -2.7221 -2.6846 -1.8348 -1.8314 -1.7603 -1.7545 -1.6217 -1.6171 -1.5649 -1.5614 -1.2003 -1.1921 -0.9085 -0.7912 -0.4443 -0.4296 -0.0001 0.0197 0.4414 0.4617 k =-0.4790-1.0540 0.1317 ( 53184 PWs) bands (ev): -20.3055 -20.3039 -20.2336 -20.2321 -19.9258 -19.9242 -19.9092 -19.9078 -13.9365 -13.9350 -13.8227 -13.8210 -12.9099 -12.9087 -12.8665 -12.8653 -11.6779 -11.6765 -11.6668 -11.6655 -8.8193 -8.8184 -8.7682 -8.7669 -7.9717 -7.9713 -6.9818 -6.9806 -6.7144 -6.7132 -6.6489 -6.6480 -6.2687 -6.2673 -6.1428 -6.1417 -5.7090 -5.7069 -5.3245 -5.3221 -5.2278 -5.2265 -5.0371 -5.0357 -4.6852 -4.6828 -4.6082 -4.6066 -4.5102 -4.5094 -4.3144 -4.3134 -4.2115 -4.2105 -3.9056 -3.9049 -3.8776 -3.8770 -3.7083 -3.7075 -3.3428 -3.3411 -3.3065 -3.3056 -3.1515 -3.1508 -2.8492 -2.8478 -2.7343 -2.7331 -2.6732 -2.6720 -1.8806 -1.8796 -1.7423 -1.7406 -1.6042 -1.6029 -1.5261 -1.5247 -1.1211 -1.1193 -0.7835 -0.7828 -0.1703 -0.1685 0.0253 0.0272 0.4553 0.4571 k =-0.4712-1.0540-0.4442 ( 53192 PWs) bands (ev): -20.3055 -20.3039 -20.2336 -20.2321 -19.9258 -19.9243 -19.9092 -19.9078 -13.9368 -13.9353 -13.8223 -13.8207 -12.9106 -12.9096 -12.8657 -12.8646 -11.6789 -11.6780 -11.6653 -11.6646 -8.8183 -8.8174 -8.7690 -8.7677 -7.9735 -7.9732 -6.9770 -6.9757 -6.7148 -6.7136 -6.6485 -6.6476 -6.2724 -6.2713 -6.1392 -6.1385 -5.7111 -5.7089 -5.3189 -5.3161 -5.2581 -5.2571 -5.0032 -5.0019 -4.7121 -4.7096 -4.5965 -4.5946 -4.4980 -4.4972 -4.3461 -4.3455 -4.1686 -4.1673 -3.9363 -3.9356 -3.8749 -3.8735 -3.6983 -3.6981 -3.3537 -3.3524 -3.2965 -3.2961 -3.1460 -3.1451 -2.8498 -2.8485 -2.7529 -2.7518 -2.6569 -2.6559 -1.8819 -1.8809 -1.7431 -1.7413 -1.6065 -1.6052 -1.5227 -1.5214 -1.1216 -1.1199 -0.7832 -0.7825 -0.1705 -0.1688 0.0235 0.0254 0.4559 0.4576 k =-0.1573 0.3515-0.1481 ( 53262 PWs) bands (ev): -20.3511 -20.3490 -20.1999 -20.1982 -19.9643 -19.9625 -19.8792 -19.8775 -13.9042 -13.8849 -13.8264 -13.7999 -12.9216 -12.8729 -12.8522 -12.8317 -11.7604 -11.6819 -11.6606 -11.6561 -8.9205 -8.8503 -8.7649 -8.7508 -8.0625 -8.0289 -7.0522 -7.0165 -6.7309 -6.7206 -6.6959 -6.6897 -6.2269 -6.1993 -6.1093 -6.0857 -5.6059 -5.5459 -5.1853 -5.1523 -5.1137 -5.0614 -4.8266 -4.7633 -4.7361 -4.6607 -4.5330 -4.5066 -4.4601 -4.4326 -4.3239 -4.2877 -4.2073 -4.1388 -3.9497 -3.8726 -3.8310 -3.7905 -3.7756 -3.6378 -3.5063 -3.4761 -3.3922 -3.3620 -3.2870 -3.2675 -2.9141 -2.9016 -2.8710 -2.8610 -2.7248 -2.6983 -1.8344 -1.8303 -1.7588 -1.7545 -1.6176 -1.6147 -1.5715 -1.5619 -1.2051 -1.1891 -0.8912 -0.7935 -0.4403 -0.4364 0.0071 0.0150 0.4441 0.4542 k =-0.1651 0.3514 0.4278 ( 53271 PWs) bands (ev): -20.3508 -20.3493 -20.2000 -20.1982 -19.9642 -19.9626 -19.8791 -19.8775 -13.9063 -13.8829 -13.8230 -13.8032 -12.9026 -12.8902 -12.8582 -12.8284 -11.7373 -11.6957 -11.6729 -11.6526 -8.8976 -8.8532 -8.7839 -8.7535 -8.0511 -8.0379 -7.0528 -7.0173 -6.7272 -6.7255 -6.6950 -6.6890 -6.2257 -6.1946 -6.1084 -6.0942 -5.6102 -5.5383 -5.1710 -5.1602 -5.0984 -5.0895 -4.8105 -4.7839 -4.6971 -4.6552 -4.5470 -4.5344 -4.4586 -4.4338 -4.3125 -4.2518 -4.2097 -4.1910 -3.9507 -3.8995 -3.8171 -3.7996 -3.7019 -3.6760 -3.5102 -3.4653 -3.3897 -3.3687 -3.2795 -3.2753 -2.9101 -2.8996 -2.8724 -2.8708 -2.7173 -2.6986 -1.8350 -1.8315 -1.7587 -1.7554 -1.6219 -1.6150 -1.5690 -1.5620 -1.2007 -1.1949 -0.8701 -0.8112 -0.4403 -0.4330 0.0038 0.0153 0.4417 0.4550 k =-0.1612 0.3514 0.1398 ( 53240 PWs) bands (ev): -20.3511 -20.3490 -20.2000 -20.1981 -19.9641 -19.9627 -19.8792 -19.8775 -13.9121 -13.8584 -13.8519 -13.7930 -12.9163 -12.8698 -12.8544 -12.8388 -11.7406 -11.6912 -11.6691 -11.6574 -8.8969 -8.8554 -8.7736 -8.7625 -8.0672 -8.0218 -7.0699 -6.9985 -6.7314 -6.7193 -6.6995 -6.6869 -6.2196 -6.1998 -6.1197 -6.0836 -5.6351 -5.4963 -5.2144 -5.1915 -5.0882 -5.0087 -4.8578 -4.7886 -4.7313 -4.6271 -4.5328 -4.5318 -4.4404 -4.4371 -4.3057 -4.2796 -4.2286 -4.1498 -3.9514 -3.8933 -3.8245 -3.7920 -3.7465 -3.6415 -3.5043 -3.4828 -3.3880 -3.3644 -3.2869 -3.2666 -2.9132 -2.9017 -2.8726 -2.8650 -2.7198 -2.6999 -1.8352 -1.8298 -1.7602 -1.7530 -1.6155 -1.6143 -1.5727 -1.5633 -1.2048 -1.1918 -0.8602 -0.8211 -0.4410 -0.4362 0.0034 0.0200 0.4428 0.4538 k = 0.4792 0.3513-0.1316 ( 53219 PWs) bands (ev): -20.3507 -20.3493 -20.2000 -20.1982 -19.9642 -19.9626 -19.8791 -19.8775 -13.9059 -13.8825 -13.8236 -13.8035 -12.9090 -12.8949 -12.8497 -12.8244 -11.7167 -11.6956 -11.6822 -11.6665 -8.9129 -8.8573 -8.7631 -8.7498 -8.0508 -8.0377 -7.0541 -7.0182 -6.7268 -6.7244 -6.6968 -6.6909 -6.2203 -6.1901 -6.1108 -6.1026 -5.6093 -5.5354 -5.1873 -5.1565 -5.1051 -5.0621 -4.8385 -4.8029 -4.7065 -4.6657 -4.5235 -4.4998 -4.4475 -4.4367 -4.3216 -4.2794 -4.2334 -4.1550 -3.9025 -3.8788 -3.8134 -3.8057 -3.7304 -3.7003 -3.5052 -3.4765 -3.3913 -3.3740 -3.2748 -3.2717 -2.9117 -2.9059 -2.8704 -2.8643 -2.7129 -2.6940 -1.8338 -1.8309 -1.7590 -1.7557 -1.6164 -1.6134 -1.5680 -1.5655 -1.1994 -1.1957 -0.8776 -0.8191 -0.4424 -0.4348 0.0048 0.0173 0.4460 0.4572 ------ SPIN DOWN ---------- k = 0.1571 0.3513 0.1481 ( 53262 PWs) bands (ev): -20.2362 -20.2341 -20.0867 -20.0850 -19.8445 -19.8427 -19.7536 -19.7520 -13.8750 -13.8564 -13.7980 -13.7714 -12.8909 -12.8423 -12.8195 -12.7995 -11.7447 -11.6660 -11.6440 -11.6399 -8.8994 -8.8264 -8.7289 -8.7159 -7.9536 -7.9190 -6.9765 -6.9389 -6.6199 -6.6118 -6.3147 -6.2994 -6.1822 -6.1550 -6.0723 -6.0508 -5.5903 -5.5286 -5.1679 -5.1347 -5.1002 -5.0420 -4.8085 -4.7441 -4.6872 -4.6282 -4.4422 -4.4211 -4.4077 -4.3790 -4.2977 -4.2694 -4.1878 -4.1243 -3.8048 -3.7864 -3.7452 -3.7395 -3.7124 -3.5989 -3.4440 -3.4043 -3.3541 -3.3231 -3.1635 -3.1312 -2.8637 -2.8459 -2.6004 -2.5938 -1.4655 -1.4554 -1.3956 -1.3888 -1.3697 -1.3576 -1.3140 -1.3104 -1.1195 -1.1158 -0.9013 -0.8929 -0.6800 -0.5868 -0.3280 -0.3238 0.1219 0.1290 2.0996 2.1032 k = 0.1649 0.3514-0.4278 ( 53271 PWs) bands (ev): -20.2359 -20.2345 -20.0867 -20.0849 -19.8444 -19.8428 -19.7536 -19.7520 -13.8772 -13.8545 -13.7944 -13.7749 -12.8733 -12.8574 -12.8262 -12.7963 -11.7213 -11.6798 -11.6564 -11.6365 -8.8773 -8.8318 -8.7451 -8.7180 -7.9418 -7.9285 -6.9771 -6.9399 -6.6182 -6.6144 -6.3104 -6.3016 -6.1789 -6.1511 -6.0734 -6.0589 -5.5933 -5.5222 -5.1580 -5.1395 -5.0794 -5.0757 -4.7873 -4.7701 -4.6576 -4.6207 -4.4558 -4.4458 -4.3991 -4.3727 -4.2939 -4.2362 -4.1961 -4.1772 -3.8089 -3.7655 -3.7569 -3.7419 -3.6649 -3.6242 -3.4519 -3.4114 -3.3446 -3.3194 -3.1522 -3.1436 -2.8585 -2.8489 -2.5981 -2.5966 -1.4627 -1.4573 -1.3937 -1.3922 -1.3665 -1.3626 -1.3159 -1.3104 -1.1195 -1.1145 -0.8996 -0.8964 -0.6604 -0.6033 -0.3292 -0.3215 0.1198 0.1291 2.0958 2.1062 k = 0.1610 0.3514-0.1399 ( 53240 PWs) bands (ev): -20.2362 -20.2341 -20.0868 -20.0849 -19.8443 -19.8430 -19.7536 -19.7519 -13.8831 -13.8295 -13.8238 -13.7645 -12.8856 -12.8379 -12.8245 -12.8052 -11.7248 -11.6747 -11.6537 -11.6407 -8.8760 -8.8339 -8.7364 -8.7259 -7.9588 -7.9114 -6.9950 -6.9202 -6.6212 -6.6100 -6.3206 -6.2963 -6.1705 -6.1527 -6.0857 -6.0506 -5.6192 -5.4797 -5.2005 -5.1668 -5.0759 -4.9908 -4.8415 -4.7684 -4.6847 -4.5974 -4.4516 -4.4308 -4.3881 -4.3778 -4.2874 -4.2589 -4.2115 -4.1391 -3.7997 -3.7828 -3.7601 -3.7377 -3.6807 -3.6127 -3.4392 -3.4191 -3.3477 -3.3230 -3.1592 -3.1354 -2.8608 -2.8476 -2.6005 -2.5947 -1.4646 -1.4542 -1.3953 -1.3901 -1.3700 -1.3563 -1.3155 -1.3106 -1.1185 -1.1169 -0.9017 -0.8945 -0.6503 -0.6140 -0.3275 -0.3246 0.1172 0.1338 2.0971 2.1050 k = 0.1575-1.0542 0.1482 ( 53194 PWs) bands (ev): -20.1894 -20.1878 -20.1211 -20.1196 -19.8053 -19.8038 -19.7839 -19.7826 -13.9070 -13.9055 -13.7961 -13.7944 -12.8893 -12.8882 -12.8242 -12.8229 -11.6738 -11.6724 -11.6391 -11.6376 -8.8181 -8.8172 -8.7116 -8.7102 -7.8564 -7.8559 -6.9080 -6.9068 -6.5661 -6.5651 -6.2966 -6.2954 -6.2228 -6.2216 -6.1119 -6.1110 -5.6970 -5.6951 -5.3020 -5.2985 -5.2139 -5.2131 -4.9870 -4.9860 -4.6930 -4.6911 -4.4732 -4.4719 -4.4604 -4.4590 -4.3478 -4.3471 -4.1468 -4.1459 -3.8370 -3.8356 -3.7635 -3.7632 -3.6573 -3.6570 -3.3197 -3.3192 -3.2598 -3.2586 -3.0241 -3.0229 -2.6355 -2.6341 -2.5682 -2.5668 -1.4502 -1.4492 -1.4351 -1.4333 -1.3399 -1.3385 -1.3035 -1.3026 -1.1002 -1.0985 -0.7359 -0.7340 -0.5843 -0.5835 -0.1398 -0.1381 0.1735 0.1755 2.1039 2.1062 k = 0.1653-1.0542-0.4277 ( 53170 PWs) bands (ev): -20.1894 -20.1878 -20.1211 -20.1196 -19.8053 -19.8038 -19.7840 -19.7826 -13.9072 -13.9057 -13.7959 -13.7943 -12.8878 -12.8866 -12.8258 -12.8245 -11.6722 -11.6707 -11.6407 -11.6392 -8.8165 -8.8157 -8.7130 -8.7117 -7.8583 -7.8579 -6.9027 -6.9014 -6.5656 -6.5647 -6.2972 -6.2959 -6.2131 -6.2118 -6.1270 -6.1260 -5.6911 -5.6891 -5.3073 -5.3037 -5.2318 -5.2311 -4.9782 -4.9772 -4.6902 -4.6878 -4.4822 -4.4815 -4.4376 -4.4368 -4.3060 -4.3049 -4.1979 -4.1969 -3.8406 -3.8393 -3.7454 -3.7449 -3.6686 -3.6684 -3.3130 -3.3121 -3.2734 -3.2722 -3.0174 -3.0157 -2.6353 -2.6340 -2.5683 -2.5670 -1.4679 -1.4666 -1.4172 -1.4158 -1.3407 -1.3394 -1.3032 -1.3023 -1.0999 -1.0982 -0.7353 -0.7334 -0.5853 -0.5845 -0.1383 -0.1365 0.1711 0.1732 2.1047 2.1069 k = 0.1614-1.0542-0.1398 ( 53228 PWs) bands (ev): -20.1894 -20.1878 -20.1211 -20.1196 -19.8053 -19.8038 -19.7840 -19.7826 -13.9069 -13.9055 -13.7961 -13.7945 -12.8883 -12.8872 -12.8253 -12.8239 -11.6728 -11.6713 -11.6401 -11.6386 -8.8177 -8.8169 -8.7120 -8.7107 -7.8565 -7.8561 -6.9070 -6.9058 -6.5660 -6.5651 -6.2965 -6.2953 -6.2150 -6.2135 -6.1221 -6.1209 -5.7032 -5.7014 -5.2920 -5.2886 -5.2139 -5.2134 -4.9841 -4.9831 -4.7030 -4.7011 -4.4855 -4.4849 -4.4425 -4.4424 -4.3175 -4.3166 -4.1895 -4.1886 -3.8354 -3.8342 -3.7290 -3.7283 -3.6814 -3.6807 -3.3150 -3.3142 -3.2671 -3.2658 -3.0219 -3.0207 -2.6352 -2.6340 -2.5679 -2.5665 -1.4599 -1.4587 -1.4235 -1.4221 -1.3422 -1.3409 -1.3034 -1.3025 -1.1002 -1.0985 -0.7359 -0.7340 -0.5836 -0.5828 -0.1409 -0.1392 0.1740 0.1760 2.1046 2.1068 k =-0.4795 0.3515 0.1316 ( 53219 PWs) bands (ev): -20.2359 -20.2345 -20.0868 -20.0850 -19.8444 -19.8429 -19.7535 -19.7520 -13.8770 -13.8540 -13.7948 -13.7753 -12.8794 -12.8628 -12.8177 -12.7917 -11.7006 -11.6797 -11.6660 -11.6504 -8.8915 -8.8360 -8.7265 -8.7128 -7.9417 -7.9281 -6.9781 -6.9408 -6.6179 -6.6142 -6.3126 -6.3044 -6.1746 -6.1453 -6.0753 -6.0685 -5.5923 -5.5188 -5.1724 -5.1375 -5.0865 -5.0431 -4.8073 -4.7888 -4.6670 -4.6271 -4.4358 -4.4143 -4.3907 -4.3807 -4.3011 -4.2612 -4.2182 -4.1418 -3.7788 -3.7582 -3.7362 -3.7186 -3.6823 -3.6665 -3.4468 -3.4180 -3.3530 -3.3341 -3.1481 -3.1409 -2.8570 -2.8517 -2.5962 -2.5951 -1.4562 -1.4556 -1.3962 -1.3938 -1.3616 -1.3592 -1.3160 -1.3104 -1.1191 -1.1143 -0.8994 -0.8956 -0.6672 -0.6116 -0.3300 -0.3221 0.1214 0.1307 2.0960 2.1068 k =-0.4716 0.3516-0.4443 ( 53244 PWs) bands (ev): -20.2359 -20.2345 -20.0869 -20.0848 -19.8448 -19.8425 -19.7535 -19.7520 -13.8858 -13.8273 -13.8198 -13.7681 -12.8862 -12.8515 -12.8335 -12.7796 -11.7165 -11.6949 -11.6471 -11.6386 -8.9196 -8.8149 -8.7164 -8.7144 -7.9482 -7.9211 -6.9985 -6.9239 -6.6197 -6.6131 -6.3152 -6.3008 -6.1877 -6.1293 -6.0789 -6.0660 -5.6205 -5.4646 -5.2153 -5.1602 -5.0514 -5.0394 -4.8174 -4.8037 -4.6594 -4.5976 -4.4255 -4.4058 -4.4050 -4.4035 -4.3070 -4.2522 -4.2436 -4.0976 -3.7770 -3.7752 -3.7424 -3.7384 -3.6735 -3.6517 -3.4568 -3.4041 -3.3593 -3.3284 -3.1519 -3.1376 -2.8591 -2.8491 -2.5965 -2.5944 -1.4582 -1.4571 -1.3954 -1.3927 -1.3646 -1.3607 -1.3176 -1.3068 -1.1210 -1.1110 -0.8997 -0.8948 -0.6953 -0.5839 -0.3318 -0.3192 0.1156 0.1348 2.0909 2.1123 k =-0.4790-1.0540 0.1317 ( 53184 PWs) bands (ev): -20.1894 -20.1878 -20.1211 -20.1196 -19.8053 -19.8038 -19.7840 -19.7826 -13.9084 -13.9069 -13.7946 -13.7930 -12.8816 -12.8804 -12.8324 -12.8311 -11.6620 -11.6606 -11.6505 -11.6493 -8.7995 -8.7985 -8.7312 -8.7299 -7.8593 -7.8589 -6.9032 -6.9020 -6.5659 -6.5649 -6.2918 -6.2906 -6.2240 -6.2227 -6.1102 -6.1091 -5.6963 -5.6942 -5.3087 -5.3062 -5.2079 -5.2064 -5.0130 -5.0117 -4.6537 -4.6513 -4.5120 -4.5105 -4.4474 -4.4467 -4.2976 -4.2970 -4.1999 -4.1989 -3.8409 -3.8395 -3.7580 -3.7575 -3.6728 -3.6721 -3.2958 -3.2949 -3.2463 -3.2451 -3.0375 -3.0366 -2.6356 -2.6342 -2.5676 -2.5662 -1.4563 -1.4549 -1.4337 -1.4324 -1.3428 -1.3414 -1.3033 -1.3023 -1.1008 -1.0991 -0.7352 -0.7333 -0.5777 -0.5769 -0.1390 -0.1373 0.1740 0.1760 2.1036 2.1059 k =-0.4712-1.0540-0.4442 ( 53192 PWs) bands (ev): -20.1894 -20.1878 -20.1211 -20.1196 -19.8053 -19.8038 -19.7840 -19.7826 -13.9086 -13.9072 -13.7943 -13.7927 -12.8821 -12.8811 -12.8317 -12.8306 -11.6630 -11.6621 -11.6491 -11.6483 -8.7984 -8.7974 -8.7321 -8.7308 -7.8612 -7.8609 -6.8980 -6.8967 -6.5656 -6.5647 -6.2926 -6.2912 -6.2290 -6.2280 -6.1054 -6.1048 -5.6983 -5.6961 -5.3037 -5.3010 -5.2380 -5.2371 -4.9763 -4.9752 -4.6783 -4.6759 -4.4970 -4.4952 -4.4431 -4.4421 -4.3322 -4.3319 -4.1571 -4.1558 -3.8390 -3.8377 -3.7914 -3.7911 -3.6545 -3.6544 -3.3054 -3.3049 -3.2389 -3.2380 -3.0351 -3.0341 -2.6380 -2.6368 -2.5658 -2.5645 -1.4491 -1.4480 -1.4425 -1.4414 -1.3400 -1.3386 -1.3047 -1.3037 -1.1009 -1.0992 -0.7355 -0.7336 -0.5767 -0.5760 -0.1386 -0.1370 0.1722 0.1743 2.1032 2.1055 k =-0.1573 0.3515-0.1481 ( 53262 PWs) bands (ev): -20.2363 -20.2341 -20.0867 -20.0850 -19.8445 -19.8427 -19.7536 -19.7519 -13.8752 -13.8562 -13.7979 -13.7715 -12.8907 -12.8432 -12.8188 -12.7995 -11.7446 -11.6658 -11.6444 -11.6397 -8.8990 -8.8269 -8.7298 -8.7148 -7.9536 -7.9189 -6.9764 -6.9391 -6.6197 -6.6120 -6.3146 -6.2995 -6.1831 -6.1540 -6.0722 -6.0508 -5.5897 -5.5294 -5.1660 -5.1343 -5.1019 -5.0422 -4.8089 -4.7436 -4.6877 -4.6275 -4.4435 -4.4202 -4.4066 -4.3801 -4.2976 -4.2692 -4.1882 -4.1242 -3.8047 -3.7860 -3.7457 -3.7391 -3.7126 -3.5988 -3.4442 -3.4039 -3.3550 -3.3226 -3.1637 -3.1310 -2.8635 -2.8461 -2.6008 -2.5934 -1.4663 -1.4547 -1.3958 -1.3886 -1.3693 -1.3578 -1.3132 -1.3112 -1.1200 -1.1152 -0.9013 -0.8930 -0.6801 -0.5866 -0.3277 -0.3243 0.1218 0.1291 2.0977 2.1052 k =-0.1651 0.3514 0.4278 ( 53271 PWs) bands (ev): -20.2359 -20.2345 -20.0867 -20.0850 -19.8444 -19.8428 -19.7536 -19.7520 -13.8775 -13.8541 -13.7945 -13.7748 -12.8729 -12.8581 -12.8262 -12.7961 -11.7214 -11.6794 -11.6569 -11.6364 -8.8770 -8.8320 -8.7462 -8.7169 -7.9420 -7.9282 -6.9771 -6.9399 -6.6179 -6.6147 -6.3098 -6.3023 -6.1794 -6.1505 -6.0724 -6.0600 -5.5940 -5.5215 -5.1576 -5.1403 -5.0801 -5.0741 -4.7878 -4.7696 -4.6564 -4.6222 -4.4588 -4.4452 -4.3962 -4.3735 -4.2934 -4.2358 -4.1972 -4.1771 -3.8087 -3.7669 -3.7557 -3.7416 -3.6646 -3.6245 -3.4525 -3.4107 -3.3458 -3.3187 -3.1525 -3.1433 -2.8583 -2.8492 -2.5985 -2.5962 -1.4637 -1.4564 -1.3947 -1.3910 -1.3651 -1.3637 -1.3161 -1.3103 -1.1198 -1.1142 -0.9006 -0.8953 -0.6604 -0.6033 -0.3285 -0.3223 0.1193 0.1296 2.0952 2.1067 k =-0.1612 0.3514 0.1398 ( 53240 PWs) bands (ev): -20.2362 -20.2341 -20.0868 -20.0849 -19.8443 -19.8430 -19.7536 -19.7519 -13.8832 -13.8294 -13.8238 -13.7646 -12.8855 -12.8383 -12.8244 -12.8050 -11.7247 -11.6750 -11.6531 -11.6411 -8.8753 -8.8348 -8.7368 -8.7253 -7.9587 -7.9114 -6.9949 -6.9203 -6.6212 -6.6101 -6.3203 -6.2968 -6.1706 -6.1524 -6.0854 -6.0508 -5.6193 -5.4797 -5.1993 -5.1674 -5.0761 -4.9912 -4.8419 -4.7674 -4.6844 -4.5972 -4.4543 -4.4317 -4.3884 -4.3741 -4.2873 -4.2599 -4.2115 -4.1389 -3.7991 -3.7837 -3.7603 -3.7375 -3.6807 -3.6123 -3.4397 -3.4188 -3.3488 -3.3220 -3.1591 -3.1354 -2.8600 -2.8484 -2.6007 -2.5944 -1.4654 -1.4535 -1.3951 -1.3902 -1.3695 -1.3567 -1.3147 -1.3114 -1.1190 -1.1164 -0.9023 -0.8939 -0.6502 -0.6140 -0.3279 -0.3243 0.1174 0.1336 2.0967 2.1053 k = 0.4792 0.3513-0.1316 ( 53219 PWs) bands (ev): -20.2359 -20.2345 -20.0868 -20.0850 -19.8444 -19.8428 -19.7535 -19.7520 -13.8772 -13.8537 -13.7951 -13.7751 -12.8791 -12.8633 -12.8174 -12.7919 -11.7005 -11.6798 -11.6659 -11.6505 -8.8912 -8.8364 -8.7254 -8.7137 -7.9418 -7.9280 -6.9783 -6.9406 -6.6177 -6.6143 -6.3132 -6.3037 -6.1752 -6.1447 -6.0757 -6.0682 -5.5929 -5.5181 -5.1730 -5.1386 -5.0837 -5.0442 -4.8091 -4.7871 -4.6663 -4.6281 -4.4357 -4.4124 -4.3933 -4.3795 -4.3020 -4.2604 -4.2186 -4.1418 -3.7766 -3.7595 -3.7361 -3.7201 -3.6818 -3.6664 -3.4464 -3.4186 -3.3520 -3.3349 -3.1484 -3.1407 -2.8566 -2.8520 -2.5969 -2.5944 -1.4570 -1.4548 -1.3956 -1.3945 -1.3618 -1.3589 -1.3157 -1.3107 -1.1195 -1.1138 -0.8985 -0.8965 -0.6674 -0.6114 -0.3290 -0.3230 0.1206 0.1314 2.0956 2.1072 highest occupied, lowest unoccupied level (ev): 0.4638 2.0909 ! total energy = -693.89591667 Ry Harris-Foulkes estimate = -693.89591667 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -789.65493381 Ry hartree contribution = 464.73071555 Ry xc contribution = -174.37853359 Ry ewald contribution = -194.59316482 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 7 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00040945 -0.00032729 0.00013117 atom 3 type 3 force = -0.00007532 0.00008350 -0.00031384 atom 4 type 2 force = -0.00014369 0.00000387 0.00014930 atom 5 type 4 force = -0.00012502 0.00003087 -0.00005513 atom 6 type 2 force = -0.00002988 -0.00012300 0.00000833 atom 7 type 4 force = -0.00001052 -0.00005443 -0.00007458 atom 8 type 4 force = 0.00001553 0.00004537 -0.00002794 atom 9 type 4 force = 0.00016042 -0.00014353 0.00010635 atom 10 type 2 force = -0.00003508 0.00001344 -0.00002799 atom 11 type 2 force = -0.00008406 -0.00028876 0.00008822 atom 12 type 4 force = -0.00024650 0.00002793 0.00008850 atom 13 type 4 force = -0.00029613 0.00013044 0.00008479 atom 14 type 4 force = 0.00027322 -0.00016408 0.00003281 atom 15 type 2 force = -0.00039111 -0.00003622 -0.00023725 atom 16 type 3 force = 0.00040945 0.00032729 -0.00013117 atom 17 type 3 force = 0.00007532 -0.00008350 0.00031384 atom 18 type 2 force = 0.00014369 -0.00000387 -0.00014930 atom 19 type 4 force = 0.00012502 -0.00003087 0.00005513 atom 20 type 2 force = 0.00002988 0.00012300 -0.00000833 atom 21 type 4 force = 0.00001052 0.00005443 0.00007458 atom 22 type 4 force = -0.00001553 -0.00004537 0.00002794 atom 23 type 4 force = -0.00016042 0.00014353 -0.00010635 atom 24 type 2 force = 0.00003508 -0.00001344 0.00002799 atom 25 type 2 force = 0.00008406 0.00028876 -0.00008822 atom 26 type 4 force = 0.00024650 -0.00002793 -0.00008850 atom 27 type 4 force = 0.00029613 -0.00013044 -0.00008479 atom 28 type 4 force = -0.00027322 0.00016408 -0.00003281 atom 29 type 2 force = 0.00039111 0.00003622 0.00023725 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = 0.00032553 -0.00025903 -0.00000774 atom 32 type 3 force = -0.00006335 0.00020433 0.00004377 atom 33 type 2 force = 0.00006292 0.00019542 0.00005848 atom 34 type 4 force = 0.00009566 -0.00009428 0.00001241 atom 35 type 2 force = 0.00002660 -0.00007070 -0.00000061 atom 36 type 4 force = 0.00003477 -0.00011762 0.00009471 atom 37 type 4 force = -0.00009147 0.00012161 0.00013705 atom 38 type 4 force = -0.00003892 -0.00019078 -0.00011152 atom 39 type 2 force = 0.00015998 -0.00005976 -0.00006161 atom 40 type 2 force = 0.00003659 -0.00017757 -0.00007392 atom 41 type 4 force = 0.00021775 0.00003642 -0.00013126 atom 42 type 4 force = 0.00031647 0.00012904 -0.00012568 atom 43 type 4 force = -0.00025962 -0.00013055 -0.00005394 atom 44 type 2 force = 0.00032498 0.00005835 0.00020023 atom 45 type 3 force = -0.00032553 0.00025903 0.00000774 atom 46 type 3 force = 0.00006335 -0.00020433 -0.00004377 atom 47 type 2 force = -0.00006292 -0.00019542 -0.00005848 atom 48 type 4 force = -0.00009566 0.00009428 -0.00001241 atom 49 type 2 force = -0.00002660 0.00007070 0.00000061 atom 50 type 4 force = -0.00003477 0.00011762 -0.00009471 atom 51 type 4 force = 0.00009147 -0.00012161 -0.00013705 atom 52 type 4 force = 0.00003892 0.00019078 0.00011152 atom 53 type 2 force = -0.00015998 0.00005976 0.00006161 atom 54 type 2 force = -0.00003659 0.00017757 0.00007392 atom 55 type 4 force = -0.00021775 -0.00003642 0.00013126 atom 56 type 4 force = -0.00031647 -0.00012904 0.00012568 atom 57 type 4 force = 0.00025962 0.00013055 0.00005394 atom 58 type 2 force = -0.00032498 -0.00005835 -0.00020023 Total force = 0.002029 Total SCF correction = 0.000173 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.07 0.00000232 -0.00000017 -0.00000128 0.34 -0.03 -0.19 -0.00000017 -0.00000008 0.00000004 -0.03 -0.01 0.01 -0.00000128 0.00000004 -0.00000079 -0.19 0.01 -0.12 number of scf cycles = 46 number of bfgs steps = 45 enthalpy old = -693.8959081668 Ry enthalpy new = -693.8959166682 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0029329140 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 4256.98491 a.u.^3 ( 630.82007 Ang^3 ) density = 1.37809 g/cm^3 CELL_PARAMETERS (angstrom) 10.799303485 0.003265206 0.146395991 0.001524860 4.893055626 0.000407701 -0.309460835 0.000736711 11.933751975 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.770989145 0.981936854 12.014793051 O 0.435032463 0.951224151 10.367518275 C 9.347182689 2.400685692 10.160439378 H 8.973917216 3.211728758 9.537979460 C 0.650045133 2.572433397 8.645909757 H 1.343347831 1.859234972 8.186638222 H 1.246579179 3.379451591 9.097861990 H 0.006297671 3.022408479 7.881061049 C 8.503178726 1.942233199 11.189011579 C 7.179086394 2.633933116 11.412435535 H 7.635295668 3.410284547 0.244448701 H 6.440261376 1.917830607 11.790665523 H 6.810476040 3.119519231 10.501217169 C -0.158354948 1.912452775 9.736530022 O 1.720378365 3.915120689 0.065762615 O 10.056335048 3.945833392 1.713037402 C 1.144184822 2.496371852 1.920116299 H 1.517450294 1.685328786 2.542576207 C 9.841322378 2.324624146 3.434645909 H 9.148019680 3.037822572 3.893917456 H 9.244788332 1.517605953 2.982693676 H 10.485069850 1.874649065 4.199494628 C 1.988188784 2.954824345 0.891544088 C 3.312281116 2.263124428 0.668120131 H 2.856071843 1.486772996 11.836106976 H 4.051106135 2.979226936 0.289890154 H 3.680891471 1.777538313 1.579338497 C 10.649722458 2.984604769 2.344025655 Cu 5.245683760 2.448528772 6.040277833 O 6.960719935 3.431962310 6.100037868 O 4.506210496 3.391325340 7.614894140 C 6.388270535 -0.049139554 7.960811634 H 6.761396095 0.762594508 8.582622696 C 4.285469430 0.126855879 9.327949990 H 3.591570507 4.309160698 9.788089584 H 3.691438009 0.932574222 8.870442896 H 4.926755718 0.579895088 10.093015836 C 7.231334046 4.388200892 6.929758409 C 8.554843110 0.185298896 6.706584123 H 8.410477231 0.962765367 5.940847357 H 9.294282900 4.361053788 6.329213612 H 8.923621080 0.669754604 7.618307625 C 5.097341072 4.356662144 8.241561013 O 3.530647586 1.465095234 5.980517798 O 5.985157015 1.505732204 4.465661537 C 4.103096975 4.946197098 4.119744033 H 3.729971416 4.134463035 3.497932970 C 6.205898091 4.770201665 2.752605687 H 6.899797003 0.587896846 2.292466082 H 6.799929501 3.964483321 3.210112770 H 5.564611792 4.317162456 1.987539841 C 3.260033464 0.508856651 5.150797268 C 1.936524401 4.711758647 5.373971544 H 2.080890279 3.934292177 6.139708310 H 1.197084611 0.536003756 5.751342065 H 1.567746431 4.227302940 4.462248052 C 5.394026449 0.540395400 3.838994664 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.02992, renormalised to 178.00000 total cpu time spent up to now is 15666.7 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.30E-08, avg # of iterations = 3.6 total cpu time spent up to now is 15714.3 secs total energy = -693.89584398 Ry Harris-Foulkes estimate = -693.77774002 Ry estimated scf accuracy < 0.00007945 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.46E-08, avg # of iterations = 4.5 total cpu time spent up to now is 15755.8 secs total energy = -693.89588366 Ry Harris-Foulkes estimate = -693.89601999 Ry estimated scf accuracy < 0.00042141 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.46E-08, avg # of iterations = 4.0 total cpu time spent up to now is 15785.4 secs total energy = -693.89592267 Ry Harris-Foulkes estimate = -693.89592833 Ry estimated scf accuracy < 0.00002423 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.36E-08, avg # of iterations = 2.0 total cpu time spent up to now is 15804.0 secs total energy = -693.89591902 Ry Harris-Foulkes estimate = -693.89592401 Ry estimated scf accuracy < 0.00001137 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.39E-09, avg # of iterations = 3.7 total cpu time spent up to now is 15830.6 secs total energy = -693.89592188 Ry Harris-Foulkes estimate = -693.89592200 Ry estimated scf accuracy < 0.00000042 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.35E-10, avg # of iterations = 4.0 total cpu time spent up to now is 15860.8 secs total energy = -693.89592195 Ry Harris-Foulkes estimate = -693.89592200 Ry estimated scf accuracy < 0.00000020 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.14E-10, avg # of iterations = 2.7 total cpu time spent up to now is 15880.7 secs total energy = -693.89592194 Ry Harris-Foulkes estimate = -693.89592196 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.17E-11, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 8.6036 magn: 0.6248 constr: 0.0000 atom: 2 charge: 3.5165 magn: 0.0641 constr: 0.0000 atom: 3 charge: 3.5164 magn: 0.0643 constr: 0.0000 atom: 4 charge: 0.6343 magn: 0.0013 constr: 0.0000 atom: 5 charge: 0.3597 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6457 magn: 0.0016 constr: 0.0000 atom: 7 charge: 0.4289 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.3755 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4030 magn: 0.0004 constr: 0.0000 atom: 10 charge: 0.6236 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6434 magn: 0.0016 constr: 0.0000 atom: 12 charge: 0.3837 magn: -0.0001 constr: 0.0000 atom: 13 charge: 0.4270 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.3882 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6192 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.5165 magn: 0.0641 constr: 0.0000 atom: 17 charge: 3.5164 magn: 0.0643 constr: 0.0000 atom: 18 charge: 0.6343 magn: 0.0013 constr: 0.0000 atom: 19 charge: 0.3597 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6457 magn: 0.0016 constr: 0.0000 atom: 21 charge: 0.4289 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.3755 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4030 magn: 0.0004 constr: 0.0000 atom: 24 charge: 0.6236 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6434 magn: 0.0016 constr: 0.0000 atom: 26 charge: 0.3837 magn: -0.0001 constr: 0.0000 atom: 27 charge: 0.4270 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.3882 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6192 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.6032 magn: 0.6248 constr: 0.0000 atom: 31 charge: 3.5136 magn: 0.0640 constr: 0.0000 atom: 32 charge: 3.5159 magn: 0.0645 constr: 0.0000 atom: 33 charge: 0.6329 magn: 0.0013 constr: 0.0000 atom: 34 charge: 0.3586 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6474 magn: 0.0017 constr: 0.0000 atom: 36 charge: 0.4296 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.3743 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4030 magn: 0.0004 constr: 0.0000 atom: 39 charge: 0.6225 magn: -0.0009 constr: 0.0000 atom: 40 charge: 0.6423 magn: 0.0016 constr: 0.0000 atom: 41 charge: 0.3829 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4255 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.3859 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6196 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.5136 magn: 0.0640 constr: 0.0000 atom: 46 charge: 3.5159 magn: 0.0645 constr: 0.0000 atom: 47 charge: 0.6329 magn: 0.0013 constr: 0.0000 atom: 48 charge: 0.3586 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6474 magn: 0.0017 constr: 0.0000 atom: 50 charge: 0.4296 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.3743 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4030 magn: 0.0004 constr: 0.0000 atom: 53 charge: 0.6225 magn: -0.0009 constr: 0.0000 atom: 54 charge: 0.6423 magn: 0.0016 constr: 0.0000 atom: 55 charge: 0.3829 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4255 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.3859 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6196 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 15909.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1571 0.3513 0.1481 ( 53262 PWs) bands (ev): -20.3520 -20.3501 -20.2009 -20.1993 -19.9653 -19.9636 -19.8801 -19.8786 -13.9051 -13.8863 -13.8275 -13.8010 -12.9230 -12.8734 -12.8541 -12.8330 -11.7612 -11.6829 -11.6612 -11.6572 -8.9216 -8.8506 -8.7649 -8.7525 -8.0636 -8.0301 -7.0532 -7.0170 -6.7320 -6.7216 -6.6972 -6.6907 -6.2269 -6.2012 -6.1103 -6.0864 -5.6078 -5.5462 -5.1886 -5.1534 -5.1134 -5.0630 -4.8272 -4.7647 -4.7364 -4.6625 -4.5320 -4.5090 -4.4614 -4.4324 -4.3248 -4.2895 -4.2083 -4.1404 -3.9517 -3.8739 -3.8318 -3.7906 -3.7771 -3.6386 -3.5072 -3.4772 -3.3929 -3.3634 -3.2884 -3.2689 -2.9154 -2.9026 -2.8705 -2.8627 -2.7256 -2.6999 -1.8348 -1.8317 -1.7600 -1.7551 -1.6195 -1.6143 -1.5729 -1.5626 -1.2059 -1.1902 -0.8922 -0.7947 -0.4413 -0.4372 0.0063 0.0138 0.4453 0.4518 k = 0.1649 0.3513-0.4279 ( 53271 PWs) bands (ev): -20.3517 -20.3504 -20.2009 -20.1993 -19.9652 -19.9637 -19.8801 -19.8787 -13.9072 -13.8845 -13.8240 -13.8044 -12.9042 -12.8908 -12.8594 -12.8299 -11.7380 -11.6970 -11.6734 -11.6536 -8.8987 -8.8538 -8.7836 -8.7553 -8.0520 -8.0393 -7.0536 -7.0181 -6.7292 -6.7256 -6.6964 -6.6900 -6.2261 -6.1962 -6.1104 -6.0941 -5.6107 -5.5404 -5.1725 -5.1608 -5.1003 -5.0915 -4.8111 -4.7854 -4.6988 -4.6547 -4.5458 -4.5348 -4.4616 -4.4345 -4.3141 -4.2536 -4.2099 -4.1925 -3.9526 -3.9009 -3.8163 -3.8017 -3.7035 -3.6763 -3.5104 -3.4673 -3.3903 -3.3701 -3.2800 -3.2776 -2.9117 -2.9000 -2.8735 -2.8713 -2.7178 -2.7005 -1.8349 -1.8333 -1.7596 -1.7563 -1.6239 -1.6143 -1.5714 -1.5619 -1.2006 -1.1967 -0.8711 -0.8123 -0.4418 -0.4333 0.0037 0.0134 0.4421 0.4535 k = 0.1610 0.3513-0.1399 ( 53240 PWs) bands (ev): -20.3520 -20.3501 -20.2010 -20.1992 -19.9651 -19.9638 -19.8801 -19.8786 -13.9132 -13.8597 -13.8531 -13.7941 -12.9176 -12.8708 -12.8557 -12.8403 -11.7416 -11.6918 -11.6707 -11.6578 -8.8983 -8.8553 -8.7742 -8.7637 -8.0684 -8.0229 -7.0707 -6.9992 -6.7326 -6.7201 -6.7006 -6.6881 -6.2201 -6.2012 -6.1209 -6.0843 -5.6363 -5.4975 -5.2171 -5.1920 -5.0893 -5.0100 -4.8590 -4.7902 -4.7319 -4.6286 -4.5336 -4.5285 -4.4439 -4.4386 -4.3068 -4.2803 -4.2298 -4.1514 -3.9532 -3.8946 -3.8245 -3.7940 -3.7466 -3.6428 -3.5042 -3.4847 -3.3882 -3.3663 -3.2888 -3.2677 -2.9148 -2.9024 -2.8719 -2.8669 -2.7202 -2.7018 -1.8357 -1.8310 -1.7612 -1.7538 -1.6166 -1.6148 -1.5739 -1.5641 -1.2053 -1.1931 -0.8615 -0.8220 -0.4413 -0.4377 0.0022 0.0192 0.4430 0.4524 k = 0.1575-1.0540 0.1482 ( 53194 PWs) bands (ev): -20.3065 -20.3051 -20.2345 -20.2332 -19.9268 -19.9255 -19.9100 -19.9088 -13.9363 -13.9348 -13.8252 -13.8236 -12.9189 -12.9176 -12.8597 -12.8583 -11.6906 -11.6892 -11.6564 -11.6549 -8.8389 -8.8382 -8.7492 -8.7480 -7.9698 -7.9695 -6.9877 -6.9865 -6.7174 -6.7164 -6.6503 -6.6494 -6.2667 -6.2655 -6.1470 -6.1460 -5.7120 -5.7101 -5.3194 -5.3160 -5.2374 -5.2368 -5.0113 -5.0103 -4.7334 -4.7319 -4.5745 -4.5737 -4.5107 -4.5094 -4.3618 -4.3610 -4.1601 -4.1589 -3.8974 -3.8971 -3.8779 -3.8770 -3.7187 -3.7187 -3.3614 -3.3602 -3.3182 -3.3176 -3.1389 -3.1377 -2.8496 -2.8484 -2.7547 -2.7540 -2.6479 -2.6474 -1.8829 -1.8819 -1.7441 -1.7424 -1.6032 -1.6019 -1.5264 -1.5251 -1.1227 -1.1210 -0.7922 -0.7915 -0.1721 -0.1704 0.0226 0.0246 0.4592 0.4611 k = 0.1653-1.0540-0.4278 ( 53170 PWs) bands (ev): -20.3065 -20.3051 -20.2345 -20.2332 -19.9268 -19.9255 -19.9101 -19.9088 -13.9365 -13.9350 -13.8251 -13.8235 -12.9173 -12.9161 -12.8614 -12.8599 -11.6890 -11.6876 -11.6579 -11.6564 -8.8373 -8.8366 -8.7507 -8.7495 -7.9716 -7.9713 -6.9826 -6.9814 -6.7178 -6.7168 -6.6499 -6.6490 -6.2584 -6.2573 -6.1601 -6.1592 -5.7045 -5.7025 -5.3245 -5.3209 -5.2605 -5.2597 -5.0022 -5.0012 -4.7225 -4.7204 -4.5850 -4.5836 -4.4932 -4.4918 -4.3204 -4.3191 -4.2096 -4.2084 -3.9049 -3.9043 -3.8796 -3.8789 -3.7052 -3.7046 -3.3639 -3.3623 -3.3235 -3.3227 -3.1379 -3.1360 -2.8507 -2.8495 -2.7261 -2.7245 -2.6720 -2.6711 -1.8839 -1.8829 -1.7441 -1.7424 -1.6037 -1.6023 -1.5250 -1.5238 -1.1223 -1.1206 -0.7932 -0.7925 -0.1702 -0.1685 0.0180 0.0201 0.4614 0.4633 k = 0.1614-1.0540-0.1398 ( 53228 PWs) bands (ev): -20.3065 -20.3051 -20.2345 -20.2332 -19.9268 -19.9255 -19.9101 -19.9088 -13.9362 -13.9348 -13.8253 -13.8237 -12.9178 -12.9166 -12.8608 -12.8594 -11.6896 -11.6881 -11.6574 -11.6559 -8.8384 -8.8377 -8.7498 -8.7486 -7.9698 -7.9696 -6.9868 -6.9856 -6.7175 -6.7165 -6.6502 -6.6493 -6.2604 -6.2591 -6.1554 -6.1542 -5.7179 -5.7161 -5.3098 -5.3064 -5.2356 -5.2349 -5.0103 -5.0093 -4.7486 -4.7470 -4.5684 -4.5669 -4.5081 -4.5072 -4.3317 -4.3307 -4.2023 -4.2011 -3.8862 -3.8857 -3.8710 -3.8699 -3.7241 -3.7233 -3.3531 -3.3518 -3.3312 -3.3305 -3.1385 -3.1374 -2.8497 -2.8485 -2.7336 -2.7327 -2.6657 -2.6656 -1.8816 -1.8806 -1.7441 -1.7424 -1.6041 -1.6029 -1.5263 -1.5251 -1.1225 -1.1208 -0.7920 -0.7914 -0.1741 -0.1725 0.0241 0.0259 0.4598 0.4616 k =-0.4794 0.3515 0.1316 ( 53219 PWs) bands (ev): -20.3517 -20.3504 -20.2009 -20.1993 -19.9652 -19.9637 -19.8801 -19.8786 -13.9069 -13.8840 -13.8245 -13.8049 -12.9106 -12.8956 -12.8512 -12.8255 -11.7177 -11.6963 -11.6832 -11.6673 -8.9140 -8.8576 -8.7649 -8.7497 -8.0518 -8.0389 -7.0547 -7.0191 -6.7275 -6.7258 -6.6982 -6.6919 -6.2209 -6.1914 -6.1116 -6.1037 -5.6100 -5.5374 -5.1876 -5.1568 -5.1096 -5.0623 -4.8375 -4.8057 -4.7077 -4.6657 -4.5231 -4.5036 -4.4461 -4.4384 -4.3221 -4.2814 -4.2346 -4.1564 -3.9043 -3.8795 -3.8156 -3.8055 -3.7308 -3.7018 -3.5069 -3.4765 -3.3934 -3.3746 -3.2769 -3.2722 -2.9123 -2.9073 -2.8699 -2.8664 -2.7141 -2.6948 -1.8341 -1.8323 -1.7598 -1.7566 -1.6168 -1.6147 -1.5688 -1.5665 -1.2008 -1.1961 -0.8785 -0.8203 -0.4441 -0.4351 0.0049 0.0152 0.4458 0.4562 k =-0.4716 0.3515-0.4444 ( 53244 PWs) bands (ev): -20.3517 -20.3504 -20.2011 -20.1991 -19.9655 -19.9634 -19.8801 -19.8787 -13.9157 -13.8576 -13.8492 -13.7976 -12.9165 -12.8862 -12.8659 -12.8134 -11.7335 -11.7113 -11.6645 -11.6557 -8.9422 -8.8371 -8.7535 -8.7520 -8.0580 -8.0323 -7.0742 -7.0031 -6.7281 -6.7249 -6.7010 -6.6890 -6.2356 -6.1762 -6.1147 -6.0997 -5.6376 -5.4835 -5.2310 -5.1830 -5.0668 -5.0619 -4.8445 -4.8284 -4.6965 -4.6276 -4.5145 -4.5129 -4.4584 -4.4519 -4.3317 -4.2681 -4.2592 -4.1144 -3.9051 -3.8793 -3.8147 -3.8128 -3.7537 -3.6876 -3.5169 -3.4615 -3.4023 -3.3707 -3.2752 -3.2736 -2.9067 -2.9031 -2.8735 -2.8702 -2.7232 -2.6855 -1.8357 -1.8323 -1.7613 -1.7554 -1.6226 -1.6179 -1.5659 -1.5624 -1.2011 -1.1930 -0.9095 -0.7923 -0.4453 -0.4305 -0.0011 0.0187 0.4408 0.4611 k =-0.4790-1.0538 0.1317 ( 53184 PWs) bands (ev): -20.3065 -20.3051 -20.2345 -20.2332 -19.9268 -19.9255 -19.9101 -19.9088 -13.9377 -13.9362 -13.8238 -13.8222 -12.9112 -12.9099 -12.8678 -12.8665 -11.6789 -11.6775 -11.6677 -11.6665 -8.8201 -8.8193 -8.7690 -8.7678 -7.9727 -7.9725 -6.9826 -6.9814 -6.7154 -6.7143 -6.6501 -6.6492 -6.2695 -6.2682 -6.1436 -6.1425 -5.7100 -5.7080 -5.3252 -5.3229 -5.2291 -5.2276 -5.0374 -5.0361 -4.6865 -4.6843 -4.6088 -4.6071 -4.5112 -4.5105 -4.3157 -4.3147 -4.2129 -4.2117 -3.9067 -3.9060 -3.8786 -3.8780 -3.7096 -3.7087 -3.3441 -3.3425 -3.3076 -3.3067 -3.1527 -3.1518 -2.8500 -2.8488 -2.7354 -2.7341 -2.6745 -2.6736 -1.8813 -1.8804 -1.7433 -1.7416 -1.6050 -1.6038 -1.5270 -1.5257 -1.1220 -1.1203 -0.7846 -0.7840 -0.1714 -0.1697 0.0242 0.0261 0.4547 0.4566 k =-0.4712-1.0538-0.4443 ( 53192 PWs) bands (ev): -20.3065 -20.3051 -20.2345 -20.2332 -19.9268 -19.9255 -19.9101 -19.9088 -13.9379 -13.9365 -13.8235 -13.8219 -12.9118 -12.9107 -12.8670 -12.8658 -11.6798 -11.6789 -11.6663 -11.6655 -8.8191 -8.8182 -8.7698 -8.7686 -7.9745 -7.9744 -6.9778 -6.9765 -6.7157 -6.7147 -6.6497 -6.6489 -6.2732 -6.2722 -6.1400 -6.1393 -5.7121 -5.7099 -5.3195 -5.3169 -5.2592 -5.2583 -5.0035 -5.0022 -4.7134 -4.7110 -4.5971 -4.5951 -4.4990 -4.4984 -4.3475 -4.3469 -4.1699 -4.1686 -3.9374 -3.9367 -3.8758 -3.8744 -3.6995 -3.6994 -3.3549 -3.3537 -3.2976 -3.2973 -3.1472 -3.1461 -2.8506 -2.8495 -2.7540 -2.7528 -2.6581 -2.6574 -1.8826 -1.8817 -1.7441 -1.7424 -1.6074 -1.6061 -1.5236 -1.5224 -1.1225 -1.1209 -0.7842 -0.7836 -0.1716 -0.1699 0.0224 0.0243 0.4553 0.4571 k =-0.1573 0.3514-0.1481 ( 53262 PWs) bands (ev): -20.3521 -20.3501 -20.2009 -20.1993 -19.9653 -19.9636 -19.8801 -19.8786 -13.9053 -13.8860 -13.8275 -13.8011 -12.9228 -12.8742 -12.8533 -12.8330 -11.7612 -11.6828 -11.6616 -11.6570 -8.9213 -8.8511 -8.7657 -8.7516 -8.0636 -8.0301 -7.0530 -7.0172 -6.7319 -6.7217 -6.6970 -6.6909 -6.2277 -6.2003 -6.1102 -6.0866 -5.6072 -5.5471 -5.1867 -5.1534 -5.1148 -5.0632 -4.8276 -4.7641 -4.7369 -4.6617 -4.5335 -4.5070 -4.4613 -4.4337 -4.3250 -4.2891 -4.2088 -4.1401 -3.9508 -3.8738 -3.8319 -3.7914 -3.7768 -3.6388 -3.5073 -3.4770 -3.3935 -3.3632 -3.2884 -3.2689 -2.9150 -2.9025 -2.8719 -2.8620 -2.7259 -2.6992 -1.8353 -1.8312 -1.7597 -1.7554 -1.6185 -1.6155 -1.5725 -1.5628 -1.2060 -1.1900 -0.8923 -0.7946 -0.4413 -0.4374 0.0061 0.0140 0.4435 0.4537 k =-0.1651 0.3513 0.4278 ( 53271 PWs) bands (ev): -20.3517 -20.3504 -20.2009 -20.1993 -19.9652 -19.9637 -19.8801 -19.8787 -13.9074 -13.8841 -13.8242 -13.8044 -12.9038 -12.8915 -12.8594 -12.8297 -11.7381 -11.6965 -11.6738 -11.6535 -8.8984 -8.8540 -8.7846 -8.7543 -8.0521 -8.0391 -7.0536 -7.0181 -6.7283 -6.7265 -6.6962 -6.6902 -6.2266 -6.1956 -6.1093 -6.0951 -5.6115 -5.5395 -5.1722 -5.1616 -5.0999 -5.0909 -4.8114 -4.7851 -4.6977 -4.6564 -4.5475 -4.5350 -4.4595 -4.4349 -4.3136 -4.2532 -4.2111 -4.1923 -3.9518 -3.9007 -3.8179 -3.8004 -3.7030 -3.6771 -3.5111 -3.4664 -3.3909 -3.3699 -3.2807 -3.2769 -2.9111 -2.9004 -2.8733 -2.8719 -2.7184 -2.6996 -1.8358 -1.8324 -1.7596 -1.7563 -1.6228 -1.6158 -1.5700 -1.5629 -1.2015 -1.1958 -0.8712 -0.8122 -0.4413 -0.4339 0.0029 0.0143 0.4411 0.4545 k =-0.1612 0.3514 0.1398 ( 53240 PWs) bands (ev): -20.3520 -20.3501 -20.2010 -20.1992 -19.9651 -19.9638 -19.8801 -19.8786 -13.9132 -13.8596 -13.8531 -13.7942 -12.9175 -12.8711 -12.8556 -12.8401 -11.7415 -11.6921 -11.6700 -11.6583 -8.8977 -8.8562 -8.7744 -8.7632 -8.0683 -8.0229 -7.0706 -6.9993 -6.7324 -6.7203 -6.7006 -6.6881 -6.2205 -6.2007 -6.1207 -6.0845 -5.6364 -5.4975 -5.2157 -5.1929 -5.0894 -5.0103 -4.8593 -4.7892 -4.7318 -4.6283 -4.5333 -4.5325 -4.4414 -4.4380 -4.3070 -4.2808 -4.2300 -4.1512 -3.9526 -3.8944 -3.8253 -3.7928 -3.7478 -3.6425 -3.5051 -3.4839 -3.3891 -3.3657 -3.2882 -3.2680 -2.9140 -2.9026 -2.8735 -2.8660 -2.7209 -2.7009 -1.8360 -1.8307 -1.7611 -1.7539 -1.6163 -1.6151 -1.5737 -1.5643 -1.2057 -1.1927 -0.8613 -0.8222 -0.4420 -0.4372 0.0024 0.0190 0.4422 0.4532 k = 0.4792 0.3512-0.1316 ( 53219 PWs) bands (ev): -20.3517 -20.3504 -20.2009 -20.1993 -19.9652 -19.9637 -19.8801 -19.8786 -13.9071 -13.8837 -13.8248 -13.8047 -12.9102 -12.8961 -12.8509 -12.8257 -11.7176 -11.6965 -11.6831 -11.6674 -8.9137 -8.8581 -8.7639 -8.7505 -8.0519 -8.0388 -7.0548 -7.0190 -6.7278 -6.7255 -6.6980 -6.6921 -6.2212 -6.1910 -6.1117 -6.1036 -5.6106 -5.5367 -5.1884 -5.1576 -5.1068 -5.0635 -4.8395 -4.8040 -4.7071 -4.6667 -4.5241 -4.5004 -4.4485 -4.4377 -4.3229 -4.2807 -4.2348 -4.1563 -3.9037 -3.8799 -3.8143 -3.8065 -3.7315 -3.7015 -3.5061 -3.4775 -3.3926 -3.3752 -3.2763 -3.2730 -2.9125 -2.9069 -2.8713 -2.8653 -2.7140 -2.6950 -1.8346 -1.8319 -1.7599 -1.7566 -1.6173 -1.6142 -1.5689 -1.5665 -1.2003 -1.1966 -0.8787 -0.8202 -0.4434 -0.4357 0.0038 0.0163 0.4454 0.4566 ------ SPIN DOWN ---------- k = 0.1571 0.3513 0.1481 ( 53262 PWs) bands (ev): -20.2372 -20.2352 -20.0876 -20.0861 -19.8455 -19.8438 -19.7546 -19.7531 -13.8762 -13.8576 -13.7991 -13.7726 -12.8921 -12.8435 -12.8208 -12.8007 -11.7455 -11.6669 -11.6449 -11.6408 -8.9001 -8.8272 -8.7297 -8.7166 -7.9548 -7.9201 -6.9773 -6.9397 -6.6210 -6.6129 -6.3156 -6.3004 -6.1830 -6.1559 -6.0732 -6.0517 -5.5916 -5.5298 -5.1691 -5.1359 -5.1014 -5.0437 -4.8096 -4.7449 -4.6879 -4.6291 -4.4428 -4.4218 -4.4089 -4.3801 -4.2987 -4.2709 -4.1890 -4.1256 -3.8058 -3.7873 -3.7463 -3.7405 -3.7136 -3.5999 -3.4450 -3.4052 -3.3556 -3.3242 -3.1648 -3.1325 -2.8645 -2.8469 -2.6014 -2.5948 -1.4666 -1.4564 -1.3966 -1.3899 -1.3706 -1.3585 -1.3150 -1.3114 -1.1203 -1.1166 -0.9021 -0.8936 -0.6811 -0.5879 -0.3290 -0.3248 0.1209 0.1279 2.0992 2.1027 k = 0.1649 0.3513-0.4279 ( 53271 PWs) bands (ev): -20.2368 -20.2356 -20.0877 -20.0861 -19.8454 -19.8439 -19.7545 -19.7531 -13.8784 -13.8557 -13.7956 -13.7760 -12.8745 -12.8586 -12.8274 -12.7976 -11.7221 -11.6807 -11.6573 -11.6374 -8.8781 -8.8326 -8.7459 -8.7187 -7.9429 -7.9296 -6.9778 -6.9407 -6.6193 -6.6156 -6.3112 -6.3026 -6.1798 -6.1520 -6.0744 -6.0599 -5.5946 -5.5235 -5.1591 -5.1408 -5.0810 -5.0771 -4.7883 -4.7712 -4.6581 -4.6217 -4.4565 -4.4469 -4.4000 -4.3736 -4.2951 -4.2375 -4.1973 -4.1786 -3.8100 -3.7663 -3.7579 -3.7431 -3.6661 -3.6253 -3.4529 -3.4125 -3.3459 -3.3206 -3.1535 -3.1449 -2.8594 -2.8499 -2.5990 -2.5976 -1.4638 -1.4584 -1.3947 -1.3932 -1.3673 -1.3636 -1.3169 -1.3114 -1.1203 -1.1153 -0.9003 -0.8971 -0.6615 -0.6044 -0.3302 -0.3225 0.1187 0.1281 2.0954 2.1058 k = 0.1610 0.3513-0.1399 ( 53240 PWs) bands (ev): -20.2372 -20.2352 -20.0877 -20.0860 -19.8453 -19.8441 -19.7546 -19.7531 -13.8843 -13.8307 -13.8250 -13.7657 -12.8868 -12.8391 -12.8258 -12.8064 -11.7257 -11.6756 -11.6546 -11.6416 -8.8768 -8.8348 -8.7372 -8.7266 -7.9599 -7.9125 -6.9957 -6.9210 -6.6223 -6.6112 -6.3215 -6.2973 -6.1714 -6.1536 -6.0866 -6.0515 -5.6205 -5.4809 -5.2017 -5.1682 -5.0771 -4.9924 -4.8429 -4.7691 -4.6851 -4.5985 -4.4524 -4.4314 -4.3892 -4.3788 -4.2889 -4.2600 -4.2127 -4.1404 -3.8008 -3.7837 -3.7612 -3.7387 -3.6819 -3.6138 -3.4402 -3.4201 -3.3491 -3.3242 -3.1604 -3.1368 -2.8616 -2.8486 -2.6014 -2.5957 -1.4657 -1.4553 -1.3963 -1.3911 -1.3709 -1.3572 -1.3165 -1.3116 -1.1193 -1.1177 -0.9024 -0.8953 -0.6514 -0.6151 -0.3285 -0.3257 0.1162 0.1327 2.0966 2.1046 k = 0.1575-1.0540 0.1482 ( 53194 PWs) bands (ev): -20.1904 -20.1891 -20.1220 -20.1207 -19.8063 -19.8051 -19.7849 -19.7837 -13.9081 -13.9067 -13.7972 -13.7956 -12.8906 -12.8893 -12.8255 -12.8241 -11.6747 -11.6733 -11.6400 -11.6386 -8.8188 -8.8181 -8.7124 -8.7111 -7.8574 -7.8571 -6.9089 -6.9077 -6.5673 -6.5664 -6.2975 -6.2963 -6.2236 -6.2225 -6.1128 -6.1118 -5.6979 -5.6961 -5.3027 -5.2992 -5.2152 -5.2144 -4.9873 -4.9863 -4.6942 -4.6925 -4.4737 -4.4725 -4.4615 -4.4601 -4.3491 -4.3484 -4.1482 -4.1472 -3.8378 -3.8365 -3.7648 -3.7645 -3.6585 -3.6581 -3.3207 -3.3201 -3.2611 -3.2600 -3.0253 -3.0239 -2.6368 -2.6357 -2.5690 -2.5677 -1.4511 -1.4502 -1.4360 -1.4343 -1.3409 -1.3396 -1.3046 -1.3036 -1.1011 -1.0994 -0.7367 -0.7349 -0.5853 -0.5847 -0.1409 -0.1392 0.1724 0.1744 2.1034 2.1058 k = 0.1653-1.0540-0.4278 ( 53170 PWs) bands (ev): -20.1904 -20.1890 -20.1220 -20.1207 -19.8063 -19.8050 -19.7849 -19.7837 -13.9083 -13.9068 -13.7971 -13.7955 -12.8890 -12.8878 -12.8271 -12.8257 -11.6732 -11.6717 -11.6416 -11.6401 -8.8173 -8.8166 -8.7138 -8.7125 -7.8593 -7.8590 -6.9035 -6.9022 -6.5668 -6.5659 -6.2981 -6.2968 -6.2139 -6.2127 -6.1278 -6.1269 -5.6920 -5.6901 -5.3080 -5.3044 -5.2330 -5.2324 -4.9785 -4.9775 -4.6914 -4.6893 -4.4829 -4.4821 -4.4388 -4.4377 -4.3074 -4.3062 -4.1993 -4.1982 -3.8414 -3.8401 -3.7466 -3.7461 -3.6699 -3.6696 -3.3140 -3.3131 -3.2747 -3.2735 -3.0186 -3.0167 -2.6366 -2.6356 -2.5692 -2.5679 -1.4688 -1.4676 -1.4181 -1.4167 -1.3417 -1.3404 -1.3043 -1.3034 -1.1008 -1.0991 -0.7362 -0.7343 -0.5863 -0.5856 -0.1393 -0.1376 0.1700 0.1721 2.1042 2.1066 k = 0.1614-1.0540-0.1398 ( 53228 PWs) bands (ev): -20.1904 -20.1891 -20.1220 -20.1207 -19.8063 -19.8050 -19.7849 -19.7837 -13.9081 -13.9066 -13.7973 -13.7957 -12.8896 -12.8883 -12.8265 -12.8251 -11.6737 -11.6722 -11.6410 -11.6395 -8.8184 -8.8177 -8.7128 -8.7116 -7.8575 -7.8573 -6.9078 -6.9066 -6.5672 -6.5663 -6.2974 -6.2963 -6.2158 -6.2144 -6.1229 -6.1217 -5.7041 -5.7024 -5.2927 -5.2893 -5.2152 -5.2146 -4.9844 -4.9834 -4.7042 -4.7025 -4.4865 -4.4857 -4.4434 -4.4431 -4.3189 -4.3180 -4.1909 -4.1899 -3.8363 -3.8351 -3.7304 -3.7296 -3.6826 -3.6818 -3.3159 -3.3151 -3.2684 -3.2673 -3.0230 -3.0217 -2.6365 -2.6356 -2.5687 -2.5675 -1.4608 -1.4596 -1.4244 -1.4230 -1.3432 -1.3419 -1.3044 -1.3035 -1.1010 -1.0994 -0.7367 -0.7349 -0.5846 -0.5840 -0.1420 -0.1404 0.1729 0.1748 2.1041 2.1065 k =-0.4794 0.3515 0.1316 ( 53219 PWs) bands (ev): -20.2368 -20.2356 -20.0877 -20.0861 -19.8454 -19.8440 -19.7545 -19.7531 -13.8782 -13.8552 -13.7960 -13.7765 -12.8807 -12.8640 -12.8190 -12.7930 -11.7015 -11.6805 -11.6669 -11.6513 -8.8923 -8.8368 -8.7272 -8.7136 -7.9428 -7.9293 -6.9788 -6.9416 -6.6190 -6.6154 -6.3135 -6.3053 -6.1754 -6.1462 -6.0762 -6.0695 -5.5936 -5.5201 -5.1735 -5.1386 -5.0880 -5.0447 -4.8084 -4.7898 -4.6676 -4.6280 -4.4368 -4.4151 -4.3914 -4.3817 -4.3023 -4.2625 -4.2197 -4.1431 -3.7796 -3.7591 -3.7374 -3.7197 -3.6835 -3.6678 -3.4476 -3.4190 -3.3542 -3.3355 -3.1494 -3.1422 -2.8579 -2.8526 -2.5971 -2.5961 -1.4573 -1.4567 -1.3971 -1.3949 -1.3625 -1.3602 -1.3170 -1.3114 -1.1199 -1.1151 -0.9001 -0.8963 -0.6682 -0.6127 -0.3310 -0.3231 0.1203 0.1297 2.0956 2.1063 k =-0.4716 0.3515-0.4444 ( 53244 PWs) bands (ev): -20.2368 -20.2356 -20.0879 -20.0859 -19.8457 -19.8436 -19.7545 -19.7531 -13.8870 -13.8285 -13.8209 -13.7693 -12.8874 -12.8527 -12.8347 -12.7809 -11.7174 -11.6958 -11.6480 -11.6395 -8.9204 -8.8157 -8.7172 -8.7152 -7.9493 -7.9222 -6.9993 -6.9247 -6.6208 -6.6142 -6.3161 -6.3018 -6.1885 -6.1303 -6.0798 -6.0670 -5.6218 -5.4659 -5.2165 -5.1616 -5.0528 -5.0408 -4.8189 -4.8044 -4.6599 -4.5987 -4.4261 -4.4066 -4.4062 -4.4044 -4.3080 -4.2537 -4.2449 -4.0989 -3.7780 -3.7762 -3.7435 -3.7395 -3.6745 -3.6530 -3.4575 -3.4051 -3.3606 -3.3297 -3.1532 -3.1389 -2.8600 -2.8500 -2.5974 -2.5954 -1.4592 -1.4582 -1.3963 -1.3937 -1.3654 -1.3616 -1.3185 -1.3078 -1.1219 -1.1118 -0.9004 -0.8956 -0.6963 -0.5850 -0.3328 -0.3202 0.1146 0.1338 2.0905 2.1119 k =-0.4790-1.0538 0.1317 ( 53184 PWs) bands (ev): -20.1904 -20.1891 -20.1219 -20.1207 -19.8063 -19.8050 -19.7849 -19.7837 -13.9095 -13.9080 -13.7958 -13.7942 -12.8828 -12.8815 -12.8336 -12.8323 -11.6629 -11.6615 -11.6515 -11.6502 -8.8002 -8.7994 -8.7320 -8.7308 -7.8603 -7.8601 -6.9040 -6.9028 -6.5670 -6.5661 -6.2927 -6.2915 -6.2249 -6.2236 -6.1110 -6.1099 -5.6972 -5.6952 -5.3094 -5.3070 -5.2092 -5.2076 -5.0134 -5.0121 -4.6549 -4.6527 -4.5129 -4.5113 -4.4481 -4.4477 -4.2989 -4.2983 -4.2013 -4.2001 -3.8418 -3.8403 -3.7593 -3.7587 -3.6741 -3.6733 -3.2968 -3.2960 -3.2476 -3.2466 -3.0387 -3.0376 -2.6369 -2.6357 -2.5684 -2.5672 -1.4573 -1.4559 -1.4346 -1.4333 -1.3437 -1.3424 -1.3044 -1.3034 -1.1016 -1.1000 -0.7361 -0.7342 -0.5787 -0.5781 -0.1401 -0.1385 0.1729 0.1748 2.1031 2.1056 k =-0.4712-1.0538-0.4443 ( 53192 PWs) bands (ev): -20.1904 -20.1891 -20.1219 -20.1207 -19.8063 -19.8050 -19.7849 -19.7837 -13.9098 -13.9083 -13.7955 -13.7939 -12.8834 -12.8822 -12.8330 -12.8318 -11.6639 -11.6630 -11.6500 -11.6493 -8.7991 -8.7983 -8.7328 -8.7317 -7.8622 -7.8621 -6.8988 -6.8975 -6.5668 -6.5660 -6.2935 -6.2922 -6.2298 -6.2289 -6.1062 -6.1056 -5.6993 -5.6971 -5.3043 -5.3018 -5.2391 -5.2383 -4.9767 -4.9755 -4.6796 -4.6774 -4.4979 -4.4959 -4.4439 -4.4432 -4.3336 -4.3333 -4.1584 -4.1570 -3.8398 -3.8385 -3.7926 -3.7924 -3.6558 -3.6556 -3.3064 -3.3059 -3.2402 -3.2394 -3.0362 -3.0351 -2.6393 -2.6383 -2.5667 -2.5655 -1.4502 -1.4492 -1.4434 -1.4422 -1.3409 -1.3397 -1.3057 -1.3048 -1.1018 -1.1001 -0.7363 -0.7345 -0.5778 -0.5771 -0.1397 -0.1381 0.1711 0.1731 2.1027 2.1051 k =-0.1573 0.3514-0.1481 ( 53262 PWs) bands (ev): -20.2372 -20.2352 -20.0876 -20.0861 -19.8455 -19.8438 -19.7546 -19.7531 -13.8764 -13.8574 -13.7991 -13.7727 -12.8919 -12.8445 -12.8199 -12.8008 -11.7455 -11.6667 -11.6453 -11.6406 -8.8998 -8.8276 -8.7305 -8.7156 -7.9547 -7.9201 -6.9771 -6.9399 -6.6208 -6.6131 -6.3155 -6.3004 -6.1840 -6.1550 -6.0732 -6.0518 -5.5910 -5.5307 -5.1673 -5.1355 -5.1031 -5.0439 -4.8100 -4.7445 -4.6884 -4.6284 -4.4441 -4.4210 -4.4077 -4.3812 -4.2987 -4.2706 -4.1895 -4.1254 -3.8058 -3.7869 -3.7468 -3.7401 -3.7137 -3.5999 -3.4451 -3.4049 -3.3563 -3.3239 -3.1649 -3.1323 -2.8644 -2.8470 -2.6018 -2.5944 -1.4674 -1.4558 -1.3968 -1.3896 -1.3702 -1.3586 -1.3141 -1.3123 -1.1208 -1.1160 -0.9020 -0.8937 -0.6811 -0.5877 -0.3287 -0.3254 0.1208 0.1280 2.0972 2.1048 k =-0.1651 0.3513 0.4278 ( 53271 PWs) bands (ev): -20.2368 -20.2356 -20.0877 -20.0861 -19.8454 -19.8439 -19.7545 -19.7531 -13.8786 -13.8553 -13.7957 -13.7760 -12.8741 -12.8593 -12.8274 -12.7973 -11.7222 -11.6803 -11.6578 -11.6373 -8.8778 -8.8328 -8.7469 -8.7177 -7.9431 -7.9294 -6.9779 -6.9407 -6.6191 -6.6158 -6.3107 -6.3032 -6.1802 -6.1515 -6.0733 -6.0609 -5.5953 -5.5228 -5.1588 -5.1416 -5.0814 -5.0756 -4.7888 -4.7707 -4.6570 -4.6232 -4.4597 -4.4461 -4.3969 -4.3745 -4.2944 -4.2371 -4.1986 -4.1784 -3.8098 -3.7677 -3.7567 -3.7428 -3.6657 -3.6256 -3.4534 -3.4118 -3.3470 -3.3200 -3.1538 -3.1446 -2.8593 -2.8500 -2.5994 -2.5972 -1.4648 -1.4576 -1.3957 -1.3921 -1.3660 -1.3646 -1.3170 -1.3113 -1.1206 -1.1151 -0.9013 -0.8961 -0.6614 -0.6044 -0.3295 -0.3233 0.1183 0.1285 2.0948 2.1063 k =-0.1612 0.3514 0.1398 ( 53240 PWs) bands (ev): -20.2372 -20.2352 -20.0877 -20.0860 -19.8452 -19.8441 -19.7546 -19.7531 -13.8843 -13.8306 -13.8249 -13.7658 -12.8867 -12.8395 -12.8257 -12.8062 -11.7256 -11.6759 -11.6540 -11.6420 -8.8762 -8.8356 -8.7376 -8.7260 -7.9598 -7.9125 -6.9957 -6.9211 -6.6223 -6.6112 -6.3211 -6.2978 -6.1714 -6.1534 -6.0864 -6.0517 -5.6206 -5.4809 -5.2006 -5.1687 -5.0773 -4.9928 -4.8433 -4.7681 -4.6849 -4.5982 -4.4553 -4.4323 -4.3896 -4.3748 -4.2886 -4.2611 -4.2129 -4.1403 -3.8002 -3.7845 -3.7613 -3.7385 -3.6819 -3.6134 -3.4406 -3.4199 -3.3500 -3.3233 -3.1604 -3.1368 -2.8609 -2.8493 -2.6017 -2.5954 -1.4665 -1.4546 -1.3961 -1.3913 -1.3704 -1.3576 -1.3157 -1.3124 -1.1198 -1.1173 -0.9030 -0.8947 -0.6513 -0.6151 -0.3289 -0.3254 0.1164 0.1326 2.0962 2.1049 k = 0.4792 0.3512-0.1316 ( 53219 PWs) bands (ev): -20.2368 -20.2356 -20.0877 -20.0861 -19.8454 -19.8440 -19.7545 -19.7531 -13.8783 -13.8549 -13.7963 -13.7763 -12.8803 -12.8645 -12.8186 -12.7932 -11.7013 -11.6807 -11.6668 -11.6514 -8.8920 -8.8372 -8.7262 -8.7144 -7.9429 -7.9292 -6.9790 -6.9414 -6.6188 -6.6155 -6.3141 -6.3047 -6.1761 -6.1457 -6.0766 -6.0691 -5.5942 -5.5194 -5.1742 -5.1396 -5.0855 -5.0456 -4.8101 -4.7881 -4.6668 -4.6291 -4.4365 -4.4133 -4.3942 -4.3804 -4.3033 -4.2616 -4.2199 -4.1431 -3.7775 -3.7603 -3.7373 -3.7212 -3.6830 -3.6676 -3.4472 -3.4195 -3.3534 -3.3361 -3.1497 -3.1420 -2.8575 -2.8529 -2.5978 -2.5955 -1.4581 -1.4560 -1.3966 -1.3955 -1.3627 -1.3599 -1.3167 -1.3117 -1.1203 -1.1146 -0.8992 -0.8972 -0.6685 -0.6125 -0.3301 -0.3240 0.1196 0.1304 2.0951 2.1068 highest occupied, lowest unoccupied level (ev): 0.4633 2.0905 ! total energy = -693.89592195 Ry Harris-Foulkes estimate = -693.89592195 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -789.76968839 Ry hartree contribution = 464.78042594 Ry xc contribution = -174.37839981 Ry ewald contribution = -194.52825968 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00043842 -0.00028577 0.00011675 atom 3 type 3 force = -0.00008322 0.00009263 -0.00030409 atom 4 type 2 force = -0.00015168 -0.00001747 0.00015038 atom 5 type 4 force = -0.00006448 0.00000179 -0.00005933 atom 6 type 2 force = 0.00001198 -0.00015322 0.00000186 atom 7 type 4 force = -0.00000894 -0.00008125 -0.00008064 atom 8 type 4 force = -0.00001054 0.00010328 -0.00008537 atom 9 type 4 force = 0.00018798 -0.00008565 0.00013085 atom 10 type 2 force = -0.00003844 -0.00002600 0.00004210 atom 11 type 2 force = -0.00007808 -0.00025690 0.00008677 atom 12 type 4 force = -0.00025241 0.00002318 0.00001546 atom 13 type 4 force = -0.00029204 0.00007404 0.00008761 atom 14 type 4 force = 0.00026121 -0.00012537 0.00009158 atom 15 type 2 force = -0.00043439 0.00001476 -0.00030385 atom 16 type 3 force = 0.00043842 0.00028577 -0.00011675 atom 17 type 3 force = 0.00008322 -0.00009263 0.00030409 atom 18 type 2 force = 0.00015168 0.00001747 -0.00015038 atom 19 type 4 force = 0.00006448 -0.00000179 0.00005933 atom 20 type 2 force = -0.00001198 0.00015322 -0.00000186 atom 21 type 4 force = 0.00000894 0.00008125 0.00008064 atom 22 type 4 force = 0.00001054 -0.00010328 0.00008537 atom 23 type 4 force = -0.00018798 0.00008565 -0.00013085 atom 24 type 2 force = 0.00003844 0.00002600 -0.00004210 atom 25 type 2 force = 0.00007808 0.00025690 -0.00008677 atom 26 type 4 force = 0.00025241 -0.00002318 -0.00001546 atom 27 type 4 force = 0.00029204 -0.00007404 -0.00008761 atom 28 type 4 force = -0.00026121 0.00012537 -0.00009158 atom 29 type 2 force = 0.00043439 -0.00001476 0.00030385 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = 0.00032833 -0.00026448 -0.00002581 atom 32 type 3 force = 0.00000920 0.00025961 0.00005037 atom 33 type 2 force = 0.00010097 0.00014950 0.00000472 atom 34 type 4 force = 0.00004986 -0.00012496 0.00000755 atom 35 type 2 force = -0.00001520 -0.00010147 0.00002812 atom 36 type 4 force = 0.00004406 -0.00014067 0.00010488 atom 37 type 4 force = -0.00006715 0.00019273 0.00018881 atom 38 type 4 force = -0.00008480 -0.00013226 -0.00012951 atom 39 type 2 force = 0.00014183 -0.00001997 -0.00004859 atom 40 type 2 force = 0.00004744 -0.00016649 -0.00008938 atom 41 type 4 force = 0.00020378 0.00004858 -0.00007424 atom 42 type 4 force = 0.00030626 0.00008418 -0.00010060 atom 43 type 4 force = -0.00022376 -0.00009298 -0.00009250 atom 44 type 2 force = 0.00031521 0.00001494 0.00020267 atom 45 type 3 force = -0.00032833 0.00026448 0.00002581 atom 46 type 3 force = -0.00000920 -0.00025961 -0.00005037 atom 47 type 2 force = -0.00010097 -0.00014950 -0.00000472 atom 48 type 4 force = -0.00004986 0.00012496 -0.00000755 atom 49 type 2 force = 0.00001520 0.00010147 -0.00002812 atom 50 type 4 force = -0.00004406 0.00014067 -0.00010488 atom 51 type 4 force = 0.00006715 -0.00019273 -0.00018881 atom 52 type 4 force = 0.00008480 0.00013226 0.00012951 atom 53 type 2 force = -0.00014183 0.00001997 0.00004859 atom 54 type 2 force = -0.00004744 0.00016649 0.00008938 atom 55 type 4 force = -0.00020378 -0.00004858 0.00007424 atom 56 type 4 force = -0.00030626 -0.00008418 0.00010060 atom 57 type 4 force = 0.00022376 0.00009298 0.00009250 atom 58 type 2 force = -0.00031521 -0.00001494 -0.00020267 Total force = 0.002037 Total SCF correction = 0.000122 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.07 0.00000210 -0.00000016 -0.00000157 0.31 -0.02 -0.23 -0.00000016 0.00000006 -0.00000003 -0.02 0.01 -0.00 -0.00000157 -0.00000003 -0.00000083 -0.23 -0.00 -0.12 number of scf cycles = 47 number of bfgs steps = 46 enthalpy old = -693.8959166682 Ry enthalpy new = -693.8959219484 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0043987836 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 4256.49006 a.u.^3 ( 630.74674 Ang^3 ) density = 1.37825 g/cm^3 CELL_PARAMETERS (angstrom) 10.799335155 0.003197624 0.145709224 0.001494778 4.894091761 0.000448728 -0.310258509 0.000838263 11.929811053 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.769588394 0.981235100 12.010212957 O 0.433915788 0.951117125 10.363647810 C 9.346300635 2.401237005 10.156969146 H 8.972997458 3.212826594 9.535161997 C 0.649000437 2.572721364 8.642806968 H 1.342424914 1.859628001 8.183610149 H 1.245671508 3.379408001 9.095212109 H 0.005321974 3.022493544 7.877812092 C 8.502049661 1.942152722 11.185088947 C 7.178025362 2.634067059 11.408411116 H 7.634870136 3.410321095 0.244411289 H 6.438659533 1.918434488 11.786543023 H 6.809939750 3.119362395 10.496824903 C -0.159491402 1.912712851 9.733232252 O 1.720983030 3.916892548 0.065756048 O 10.056655636 3.947010523 1.712321205 C 1.144270789 2.496890643 1.918999869 H 1.517573966 1.685301054 2.540807008 C 9.841570988 2.325406284 3.433162037 H 9.148146510 3.038499647 3.892358866 H 9.244899916 1.518719647 2.980756896 H 10.485249461 1.875634104 4.198156924 C 1.988521763 2.955974926 0.890880058 C 3.312546062 2.264060588 0.667557889 H 2.855701289 1.487806553 11.831557727 H 4.051911891 2.979693159 0.289425992 H 3.680631674 1.778765252 1.579144102 C 10.650062826 2.985414796 2.342736764 Cu 5.245285717 2.449063824 6.037984503 O 6.960755845 3.432027941 6.097644984 O 4.505746364 3.392167780 7.612224072 C 6.387937229 -0.049049359 7.957461158 H 6.761117544 0.763031995 8.578842190 C 4.285329255 0.126659149 9.324917057 H 3.591356683 4.310055306 9.785017418 H 3.691047140 0.932112156 8.867181372 H 4.926812737 0.579348708 10.089994107 C 7.231170384 4.388766594 6.926800365 C 8.554672983 0.184922652 6.703648856 H 8.410586992 0.962391358 5.937835185 H 9.294541793 4.362159538 6.326318748 H 8.922840179 0.669147624 7.615721346 C 5.097091717 4.357593058 8.238563849 O 3.529815589 1.466099707 5.978324021 O 5.984825060 1.505959868 4.463744943 C 4.102634195 4.947177006 4.118507847 H 3.729453881 4.135095652 3.497126815 C 6.205242180 4.771468499 2.751051958 H 6.899214741 0.588072342 2.290951587 H 6.799524284 3.966015492 3.208787633 H 5.563758687 4.318778940 1.985974909 C 3.259401040 0.509361053 5.149168650 C 1.935898441 4.713204996 5.372320148 H 2.079984432 3.935736290 6.138133820 H 1.196029631 0.535968110 5.749650268 H 1.567731245 4.228980024 4.460247669 C 5.393479717 0.540534590 3.837405166 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 177.98093, renormalised to 178.00000 total cpu time spent up to now is 15929.8 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.70E-08, avg # of iterations = 3.1 total cpu time spent up to now is 15983.7 secs total energy = -693.89590154 Ry Harris-Foulkes estimate = -693.97123721 Ry estimated scf accuracy < 0.00003888 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.18E-08, avg # of iterations = 4.6 total cpu time spent up to now is 16024.0 secs total energy = -693.89591565 Ry Harris-Foulkes estimate = -693.89596589 Ry estimated scf accuracy < 0.00014560 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.18E-08, avg # of iterations = 4.0 total cpu time spent up to now is 16050.9 secs total energy = -693.89593069 Ry Harris-Foulkes estimate = -693.89593341 Ry estimated scf accuracy < 0.00000670 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.77E-09, avg # of iterations = 3.0 total cpu time spent up to now is 16077.4 secs total energy = -693.89593117 Ry Harris-Foulkes estimate = -693.89593206 Ry estimated scf accuracy < 0.00000247 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 3.3 total cpu time spent up to now is 16099.4 secs total energy = -693.89593157 Ry Harris-Foulkes estimate = -693.89593166 Ry estimated scf accuracy < 0.00000019 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 4.0 total cpu time spent up to now is 16131.0 secs total energy = -693.89593163 Ry Harris-Foulkes estimate = -693.89593166 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.05E-11, avg # of iterations = 3.0 Magnetic moment per site: atom: 1 charge: 8.6035 magn: 0.6248 constr: 0.0000 atom: 2 charge: 3.5166 magn: 0.0642 constr: 0.0000 atom: 3 charge: 3.5163 magn: 0.0643 constr: 0.0000 atom: 4 charge: 0.6342 magn: 0.0013 constr: 0.0000 atom: 5 charge: 0.3597 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6456 magn: 0.0016 constr: 0.0000 atom: 7 charge: 0.4289 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.3750 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4032 magn: 0.0004 constr: 0.0000 atom: 10 charge: 0.6235 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6433 magn: 0.0016 constr: 0.0000 atom: 12 charge: 0.3835 magn: -0.0001 constr: 0.0000 atom: 13 charge: 0.4273 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.3881 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6190 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.5166 magn: 0.0642 constr: 0.0000 atom: 17 charge: 3.5163 magn: 0.0643 constr: 0.0000 atom: 18 charge: 0.6342 magn: 0.0013 constr: 0.0000 atom: 19 charge: 0.3597 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6456 magn: 0.0016 constr: 0.0000 atom: 21 charge: 0.4289 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.3750 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4032 magn: 0.0004 constr: 0.0000 atom: 24 charge: 0.6235 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6433 magn: 0.0016 constr: 0.0000 atom: 26 charge: 0.3835 magn: -0.0001 constr: 0.0000 atom: 27 charge: 0.4273 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.3881 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6190 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.6031 magn: 0.6248 constr: 0.0000 atom: 31 charge: 3.5136 magn: 0.0640 constr: 0.0000 atom: 32 charge: 3.5157 magn: 0.0645 constr: 0.0000 atom: 33 charge: 0.6328 magn: 0.0013 constr: 0.0000 atom: 34 charge: 0.3586 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6473 magn: 0.0017 constr: 0.0000 atom: 36 charge: 0.4296 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.3739 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4032 magn: 0.0004 constr: 0.0000 atom: 39 charge: 0.6224 magn: -0.0009 constr: 0.0000 atom: 40 charge: 0.6422 magn: 0.0016 constr: 0.0000 atom: 41 charge: 0.3828 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4257 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.3858 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6195 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.5136 magn: 0.0640 constr: 0.0000 atom: 46 charge: 3.5157 magn: 0.0645 constr: 0.0000 atom: 47 charge: 0.6328 magn: 0.0013 constr: 0.0000 atom: 48 charge: 0.3586 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6473 magn: 0.0017 constr: 0.0000 atom: 50 charge: 0.4296 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.3739 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4032 magn: 0.0004 constr: 0.0000 atom: 53 charge: 0.6224 magn: -0.0009 constr: 0.0000 atom: 54 charge: 0.6422 magn: 0.0016 constr: 0.0000 atom: 55 charge: 0.3828 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4257 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.3858 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6195 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 16153.3 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1571 0.3512 0.1482 ( 53262 PWs) bands (ev): -20.3517 -20.3497 -20.2005 -20.1990 -19.9651 -19.9634 -19.8799 -19.8784 -13.9048 -13.8859 -13.8271 -13.8006 -12.9226 -12.8730 -12.8536 -12.8325 -11.7605 -11.6822 -11.6604 -11.6564 -8.9210 -8.8500 -8.7642 -8.7517 -8.0632 -8.0296 -7.0522 -7.0160 -6.7313 -6.7210 -6.6968 -6.6904 -6.2263 -6.2006 -6.1098 -6.0858 -5.6077 -5.5459 -5.1884 -5.1527 -5.1127 -5.0634 -4.8265 -4.7637 -4.7356 -4.6618 -4.5306 -4.5076 -4.4611 -4.4319 -4.3241 -4.2900 -4.2081 -4.1401 -3.9514 -3.8738 -3.8309 -3.7896 -3.7769 -3.6382 -3.5065 -3.4763 -3.3927 -3.3628 -3.2882 -3.2690 -2.9147 -2.9019 -2.8697 -2.8618 -2.7256 -2.6995 -1.8342 -1.8310 -1.7595 -1.7546 -1.6188 -1.6136 -1.5722 -1.5620 -1.2055 -1.1898 -0.8918 -0.7945 -0.4408 -0.4367 0.0069 0.0144 0.4462 0.4527 k = 0.1648 0.3512-0.4280 ( 53271 PWs) bands (ev): -20.3513 -20.3501 -20.2005 -20.1990 -19.9650 -19.9635 -19.8798 -19.8785 -13.9068 -13.8841 -13.8236 -13.8040 -12.9039 -12.8904 -12.8590 -12.8295 -11.7373 -11.6962 -11.6727 -11.6529 -8.8981 -8.8532 -8.7830 -8.7545 -8.0516 -8.0388 -7.0526 -7.0171 -6.7285 -6.7251 -6.6960 -6.6897 -6.2255 -6.1955 -6.1097 -6.0935 -5.6105 -5.5401 -5.1718 -5.1607 -5.1003 -5.0912 -4.8104 -4.7847 -4.6975 -4.6541 -4.5446 -4.5337 -4.4609 -4.4338 -4.3137 -4.2538 -4.2096 -4.1925 -3.9524 -3.9009 -3.8153 -3.8006 -3.7031 -3.6761 -3.5097 -3.4665 -3.3898 -3.3695 -3.2801 -3.2774 -2.9111 -2.8996 -2.8725 -2.8705 -2.7177 -2.7002 -1.8342 -1.8326 -1.7591 -1.7558 -1.6232 -1.6137 -1.5706 -1.5613 -1.2002 -1.1963 -0.8708 -0.8120 -0.4413 -0.4328 0.0044 0.0141 0.4430 0.4544 k = 0.1610 0.3512-0.1399 ( 53240 PWs) bands (ev): -20.3517 -20.3498 -20.2006 -20.1989 -19.9648 -19.9636 -19.8799 -19.8784 -13.9129 -13.8593 -13.8528 -13.7937 -12.9172 -12.8704 -12.8552 -12.8399 -11.7409 -11.6911 -11.6699 -11.6571 -8.8976 -8.8548 -8.7735 -8.7629 -8.0680 -8.0224 -7.0696 -6.9982 -6.7319 -6.7195 -6.7002 -6.6878 -6.2195 -6.2006 -6.1203 -6.0837 -5.6362 -5.4972 -5.2167 -5.1919 -5.0886 -5.0101 -4.8589 -4.7889 -4.7307 -4.6280 -4.5323 -4.5273 -4.4433 -4.4379 -4.3071 -4.2800 -4.2297 -4.1512 -3.9531 -3.8944 -3.8233 -3.7931 -3.7466 -3.6424 -3.5034 -3.4838 -3.3880 -3.3656 -3.2886 -3.2678 -2.9142 -2.9018 -2.8711 -2.8660 -2.7200 -2.7016 -1.8350 -1.8303 -1.7607 -1.7532 -1.6159 -1.6141 -1.5732 -1.5635 -1.2050 -1.1927 -0.8612 -0.8218 -0.4409 -0.4372 0.0029 0.0198 0.4438 0.4534 k = 0.1575-1.0538 0.1483 ( 53194 PWs) bands (ev): -20.3061 -20.3049 -20.2341 -20.2328 -19.9266 -19.9254 -19.9098 -19.9085 -13.9359 -13.9345 -13.8248 -13.8233 -12.9185 -12.9172 -12.8593 -12.8579 -11.6899 -11.6885 -11.6556 -11.6543 -8.8381 -8.8377 -8.7484 -8.7474 -7.9691 -7.9689 -6.9867 -6.9855 -6.7167 -6.7157 -6.6500 -6.6491 -6.2661 -6.2650 -6.1463 -6.1453 -5.7114 -5.7097 -5.3181 -5.3151 -5.2373 -5.2366 -5.0098 -5.0089 -4.7329 -4.7317 -4.5731 -4.5723 -4.5101 -4.5088 -4.3622 -4.3613 -4.1600 -4.1586 -3.8970 -3.8968 -3.8774 -3.8763 -3.7187 -3.7184 -3.3608 -3.3598 -3.3177 -3.3171 -3.1385 -3.1371 -2.8485 -2.8474 -2.7547 -2.7539 -2.6478 -2.6473 -1.8821 -1.8811 -1.7437 -1.7421 -1.6025 -1.6013 -1.5255 -1.5243 -1.1222 -1.1206 -0.7919 -0.7914 -0.1714 -0.1698 0.0231 0.0249 0.4601 0.4620 k = 0.1653-1.0537-0.4279 ( 53170 PWs) bands (ev): -20.3061 -20.3049 -20.2341 -20.2328 -19.9266 -19.9254 -19.9098 -19.9085 -13.9360 -13.9346 -13.8247 -13.8232 -12.9169 -12.9157 -12.8609 -12.8596 -11.6884 -11.6869 -11.6572 -11.6558 -8.8366 -8.8360 -8.7499 -8.7489 -7.9709 -7.9707 -6.9816 -6.9803 -6.7170 -6.7161 -6.6495 -6.6487 -6.2578 -6.2567 -6.1595 -6.1586 -5.7039 -5.7020 -5.3232 -5.3199 -5.2603 -5.2596 -5.0007 -4.9997 -4.7220 -4.7204 -4.5835 -4.5822 -4.4927 -4.4912 -4.3207 -4.3193 -4.2096 -4.2081 -3.9045 -3.9040 -3.8790 -3.8783 -3.7051 -3.7045 -3.3635 -3.3621 -3.3228 -3.3220 -3.1374 -3.1356 -2.8496 -2.8485 -2.7259 -2.7244 -2.6719 -2.6712 -1.8831 -1.8821 -1.7437 -1.7421 -1.6030 -1.6017 -1.5242 -1.5230 -1.1218 -1.1202 -0.7928 -0.7923 -0.1694 -0.1678 0.0185 0.0205 0.4623 0.4643 k = 0.1614-1.0538-0.1398 ( 53228 PWs) bands (ev): -20.3061 -20.3049 -20.2341 -20.2328 -19.9266 -19.9254 -19.9098 -19.9085 -13.9358 -13.9344 -13.8249 -13.8234 -12.9174 -12.9162 -12.8604 -12.8590 -11.6889 -11.6875 -11.6566 -11.6552 -8.8377 -8.8372 -8.7490 -8.7480 -7.9691 -7.9690 -6.9858 -6.9846 -6.7167 -6.7158 -6.6498 -6.6490 -6.2598 -6.2586 -6.1547 -6.1536 -5.7173 -5.7157 -5.3085 -5.3054 -5.2354 -5.2347 -5.0087 -5.0078 -4.7481 -4.7468 -4.5672 -4.5658 -4.5073 -4.5064 -4.3321 -4.3309 -4.2024 -4.2010 -3.8855 -3.8852 -3.8706 -3.8696 -3.7241 -3.7232 -3.3527 -3.3515 -3.3306 -3.3298 -3.1381 -3.1369 -2.8486 -2.8475 -2.7335 -2.7326 -2.6657 -2.6655 -1.8808 -1.8798 -1.7436 -1.7421 -1.6034 -1.6022 -1.5254 -1.5243 -1.1220 -1.1204 -0.7917 -0.7912 -0.1733 -0.1719 0.0246 0.0263 0.4607 0.4626 k =-0.4794 0.3514 0.1316 ( 53219 PWs) bands (ev): -20.3513 -20.3501 -20.2005 -20.1990 -19.9650 -19.9635 -19.8798 -19.8785 -13.9066 -13.8836 -13.8241 -13.8044 -12.9102 -12.8952 -12.8508 -12.8251 -11.7170 -11.6957 -11.6825 -11.6665 -8.9134 -8.8570 -8.7640 -8.7490 -8.0513 -8.0385 -7.0537 -7.0181 -6.7268 -6.7252 -6.6978 -6.6916 -6.2203 -6.1908 -6.1110 -6.1031 -5.6098 -5.5372 -5.1869 -5.1564 -5.1096 -5.0623 -4.8369 -4.8049 -4.7065 -4.6650 -4.5219 -4.5024 -4.4454 -4.4377 -4.3220 -4.2814 -4.2348 -4.1562 -3.9041 -3.8793 -3.8145 -3.8044 -3.7306 -3.7018 -3.5059 -3.4757 -3.3930 -3.3742 -3.2766 -3.2724 -2.9117 -2.9066 -2.8691 -2.8655 -2.7140 -2.6945 -1.8334 -1.8317 -1.7593 -1.7561 -1.6162 -1.6140 -1.5681 -1.5659 -1.2004 -1.1958 -0.8782 -0.8200 -0.4436 -0.4346 0.0056 0.0158 0.4467 0.4571 k =-0.4716 0.3514-0.4446 ( 53244 PWs) bands (ev): -20.3513 -20.3501 -20.2007 -20.1988 -19.9653 -19.9632 -19.8798 -19.8785 -13.9154 -13.8573 -13.8488 -13.7972 -12.9162 -12.8858 -12.8655 -12.8130 -11.7328 -11.7107 -11.6638 -11.6549 -8.9416 -8.8364 -8.7527 -8.7512 -8.0575 -8.0319 -7.0732 -7.0021 -6.7274 -6.7243 -6.7007 -6.6887 -6.2350 -6.1756 -6.1141 -6.0991 -5.6375 -5.4831 -5.2305 -5.1829 -5.0663 -5.0617 -4.8445 -4.8272 -4.6953 -4.6267 -4.5130 -4.5116 -4.4574 -4.4519 -4.3312 -4.2686 -4.2591 -4.1141 -3.9051 -3.8788 -3.8139 -3.8117 -3.7534 -3.6877 -3.5159 -3.4608 -3.4018 -3.3702 -3.2751 -3.2735 -2.9061 -2.9024 -2.8725 -2.8695 -2.7232 -2.6851 -1.8350 -1.8317 -1.7607 -1.7549 -1.6220 -1.6172 -1.5651 -1.5618 -1.2007 -1.1926 -0.9092 -0.7920 -0.4448 -0.4300 -0.0004 0.0193 0.4418 0.4620 k =-0.4790-1.0536 0.1317 ( 53184 PWs) bands (ev): -20.3061 -20.3049 -20.2341 -20.2327 -19.9266 -19.9254 -19.9098 -19.9086 -13.9373 -13.9359 -13.8234 -13.8219 -12.9107 -12.9095 -12.8674 -12.8661 -11.6781 -11.6768 -11.6670 -11.6658 -8.8193 -8.8187 -8.7683 -8.7673 -7.9720 -7.9718 -6.9816 -6.9804 -6.7146 -6.7137 -6.6497 -6.6489 -6.2689 -6.2677 -6.1429 -6.1419 -5.7094 -5.7075 -5.3239 -5.3219 -5.2288 -5.2274 -5.0360 -5.0348 -4.6860 -4.6841 -4.6076 -4.6060 -4.5104 -4.5098 -4.3160 -4.3148 -4.2130 -4.2115 -3.9063 -3.9056 -3.8780 -3.8774 -3.7095 -3.7085 -3.3437 -3.3423 -3.3070 -3.3061 -3.1523 -3.1512 -2.8489 -2.8478 -2.7353 -2.7340 -2.6744 -2.6737 -1.8805 -1.8796 -1.7429 -1.7413 -1.6044 -1.6031 -1.5262 -1.5249 -1.1215 -1.1199 -0.7842 -0.7838 -0.1706 -0.1690 0.0247 0.0265 0.4556 0.4575 k =-0.4712-1.0535-0.4445 ( 53192 PWs) bands (ev): -20.3061 -20.3049 -20.2341 -20.2327 -19.9266 -19.9254 -19.9098 -19.9086 -13.9375 -13.9361 -13.8231 -13.8216 -12.9114 -12.9103 -12.8666 -12.8655 -11.6791 -11.6783 -11.6656 -11.6649 -8.8183 -8.8177 -8.7690 -8.7681 -7.9738 -7.9738 -6.9768 -6.9755 -6.7150 -6.7141 -6.6493 -6.6486 -6.2726 -6.2717 -6.1393 -6.1387 -5.7115 -5.7095 -5.3183 -5.3160 -5.2588 -5.2580 -5.0021 -5.0010 -4.7128 -4.7110 -4.5957 -4.5939 -4.4983 -4.4978 -4.3478 -4.3472 -4.1697 -4.1683 -3.9371 -3.9366 -3.8750 -3.8737 -3.6994 -3.6993 -3.3543 -3.3534 -3.2971 -3.2967 -3.1468 -3.1455 -2.8495 -2.8485 -2.7539 -2.7527 -2.6580 -2.6575 -1.8818 -1.8809 -1.7437 -1.7421 -1.6067 -1.6055 -1.5228 -1.5216 -1.1220 -1.1205 -0.7839 -0.7835 -0.1708 -0.1693 0.0229 0.0246 0.4562 0.4580 k =-0.1573 0.3513-0.1482 ( 53262 PWs) bands (ev): -20.3517 -20.3497 -20.2005 -20.1990 -19.9651 -19.9634 -19.8799 -19.8784 -13.9050 -13.8857 -13.8272 -13.8007 -12.9225 -12.8738 -12.8529 -12.8326 -11.7605 -11.6821 -11.6608 -11.6562 -8.9207 -8.8504 -8.7649 -8.7509 -8.0631 -8.0296 -7.0520 -7.0163 -6.7312 -6.7211 -6.6966 -6.6905 -6.2272 -6.1997 -6.1096 -6.0860 -5.6070 -5.5469 -5.1864 -5.1530 -5.1140 -5.0636 -4.8268 -4.7633 -4.7361 -4.6610 -4.5320 -4.5056 -4.4610 -4.4331 -4.3244 -4.2892 -4.2090 -4.1397 -3.9508 -3.8735 -3.8310 -3.7904 -3.7766 -3.6385 -3.5065 -3.4762 -3.3932 -3.3627 -3.2882 -3.2689 -2.9144 -2.9018 -2.8709 -2.8612 -2.7258 -2.6989 -1.8346 -1.8306 -1.7592 -1.7549 -1.6178 -1.6148 -1.5719 -1.5621 -1.2056 -1.1897 -0.8919 -0.7943 -0.4408 -0.4370 0.0068 0.0146 0.4444 0.4546 k =-0.1651 0.3513 0.4280 ( 53271 PWs) bands (ev): -20.3513 -20.3501 -20.2005 -20.1990 -19.9650 -19.9635 -19.8798 -19.8785 -13.9071 -13.8838 -13.8238 -13.8040 -12.9034 -12.8911 -12.8590 -12.8292 -11.7374 -11.6958 -11.6731 -11.6528 -8.8979 -8.8534 -8.7838 -8.7537 -8.0516 -8.0387 -7.0526 -7.0171 -6.7277 -6.7259 -6.6958 -6.6898 -6.2261 -6.1950 -6.1087 -6.0945 -5.6113 -5.5392 -5.1716 -5.1614 -5.0998 -5.0906 -4.8105 -4.7845 -4.6965 -4.6557 -4.5461 -4.5340 -4.4587 -4.4343 -4.3132 -4.2532 -4.2112 -4.1922 -3.9518 -3.9005 -3.8168 -3.7994 -3.7027 -3.6769 -3.5103 -3.4659 -3.3903 -3.3695 -3.2804 -3.2770 -2.9106 -2.8997 -2.8723 -2.8710 -2.7183 -2.6993 -1.8350 -1.8318 -1.7591 -1.7558 -1.6222 -1.6151 -1.5694 -1.5622 -1.2011 -1.1954 -0.8709 -0.8119 -0.4408 -0.4334 0.0035 0.0149 0.4420 0.4553 k =-0.1612 0.3513 0.1399 ( 53240 PWs) bands (ev): -20.3517 -20.3498 -20.2006 -20.1989 -19.9648 -19.9636 -19.8799 -19.8784 -13.9129 -13.8592 -13.8527 -13.7938 -12.9172 -12.8707 -12.8552 -12.8396 -11.7408 -11.6914 -11.6693 -11.6576 -8.8972 -8.8555 -8.7737 -8.7625 -8.0678 -8.0225 -7.0696 -6.9983 -6.7317 -6.7198 -6.7002 -6.6878 -6.2199 -6.2001 -6.1201 -6.0839 -5.6363 -5.4971 -5.2153 -5.1928 -5.0886 -5.0104 -4.8591 -4.7880 -4.7306 -4.6276 -4.5320 -4.5313 -4.4409 -4.4371 -4.3072 -4.2803 -4.2301 -4.1509 -3.9526 -3.8941 -3.8241 -3.7919 -3.7479 -3.6421 -3.5042 -3.4833 -3.3886 -3.3653 -3.2882 -3.2679 -2.9134 -2.9021 -2.8725 -2.8653 -2.7207 -2.7006 -1.8353 -1.8300 -1.7606 -1.7534 -1.6155 -1.6145 -1.5730 -1.5636 -1.2053 -1.1924 -0.8610 -0.8219 -0.4415 -0.4367 0.0031 0.0196 0.4430 0.4541 k = 0.4792 0.3511-0.1317 ( 53219 PWs) bands (ev): -20.3513 -20.3501 -20.2005 -20.1990 -19.9650 -19.9635 -19.8798 -19.8785 -13.9067 -13.8834 -13.8244 -13.8043 -12.9099 -12.8957 -12.8505 -12.8253 -11.7169 -11.6958 -11.6824 -11.6666 -8.9131 -8.8574 -8.7632 -8.7497 -8.0514 -8.0383 -7.0538 -7.0180 -6.7271 -6.7250 -6.6976 -6.6917 -6.2206 -6.1904 -6.1111 -6.1030 -5.6105 -5.5364 -5.1879 -5.1569 -5.1070 -5.0633 -4.8387 -4.8034 -4.7059 -4.6659 -4.5227 -4.4992 -4.4477 -4.4371 -4.3228 -4.2807 -4.2349 -4.1562 -3.9037 -3.8795 -3.8133 -3.8054 -3.7313 -3.7015 -3.5052 -3.4766 -3.3922 -3.3747 -3.2764 -3.2727 -2.9118 -2.9064 -2.8703 -2.8646 -2.7139 -2.6946 -1.8338 -1.8313 -1.7593 -1.7561 -1.6166 -1.6136 -1.5682 -1.5659 -1.1999 -1.1962 -0.8784 -0.8199 -0.4430 -0.4352 0.0045 0.0169 0.4463 0.4575 ------ SPIN DOWN ---------- k = 0.1571 0.3512 0.1482 ( 53262 PWs) bands (ev): -20.2368 -20.2349 -20.0872 -20.0858 -19.8453 -19.8436 -19.7543 -19.7529 -13.8759 -13.8573 -13.7987 -13.7722 -12.8917 -12.8431 -12.8204 -12.8003 -11.7448 -11.6662 -11.6442 -11.6400 -8.8995 -8.8266 -8.7291 -8.7158 -7.9543 -7.9196 -6.9763 -6.9387 -6.6207 -6.6127 -6.3147 -6.2997 -6.1824 -6.1552 -6.0726 -6.0510 -5.5915 -5.5295 -5.1689 -5.1352 -5.1007 -5.0440 -4.8091 -4.7440 -4.6869 -4.6283 -4.4418 -4.4208 -4.4086 -4.3796 -4.2980 -4.2712 -4.1887 -4.1251 -3.8056 -3.7867 -3.7459 -3.7396 -3.7134 -3.5996 -3.4444 -3.4044 -3.3554 -3.3236 -3.1646 -3.1323 -2.8639 -2.8464 -2.6004 -2.5939 -1.4666 -1.4562 -1.3959 -1.3892 -1.3699 -1.3578 -1.3146 -1.3111 -1.1196 -1.1160 -0.9016 -0.8932 -0.6807 -0.5876 -0.3285 -0.3244 0.1216 0.1286 2.1002 2.1035 k = 0.1648 0.3512-0.4280 ( 53271 PWs) bands (ev): -20.2364 -20.2353 -20.0873 -20.0857 -19.8452 -19.8437 -19.7542 -19.7530 -13.8781 -13.8553 -13.7952 -13.7756 -12.8742 -12.8582 -12.8270 -12.7971 -11.7214 -11.6799 -11.6566 -11.6366 -8.8775 -8.8319 -8.7453 -8.7179 -7.9425 -7.9291 -6.9768 -6.9397 -6.6189 -6.6154 -6.3104 -6.3019 -6.1792 -6.1514 -6.0737 -6.0593 -5.5944 -5.5233 -5.1584 -5.1405 -5.0809 -5.0769 -4.7876 -4.7705 -4.6568 -4.6210 -4.4557 -4.4464 -4.3989 -4.3729 -4.2946 -4.2376 -4.1970 -4.1784 -3.8098 -3.7654 -3.7571 -3.7429 -3.6657 -3.6250 -3.4522 -3.4118 -3.3455 -3.3200 -3.1534 -3.1447 -2.8587 -2.8494 -2.5980 -2.5967 -1.4638 -1.4582 -1.3941 -1.3925 -1.3665 -1.3630 -1.3165 -1.3110 -1.1196 -1.1147 -0.8999 -0.8966 -0.6611 -0.6041 -0.3297 -0.3221 0.1194 0.1287 2.0962 2.1066 k = 0.1610 0.3512-0.1399 ( 53240 PWs) bands (ev): -20.2368 -20.2349 -20.0873 -20.0857 -19.8450 -19.8439 -19.7543 -19.7529 -13.8839 -13.8303 -13.8246 -13.7653 -12.8864 -12.8387 -12.8253 -12.8060 -11.7250 -11.6748 -11.6539 -11.6409 -8.8761 -8.8342 -8.7365 -8.7258 -7.9594 -7.9120 -6.9947 -6.9200 -6.6220 -6.6110 -6.3205 -6.2967 -6.1707 -6.1531 -6.0860 -6.0509 -5.6204 -5.4805 -5.2013 -5.1680 -5.0765 -4.9925 -4.8427 -4.7679 -4.6839 -4.5977 -4.4517 -4.4303 -4.3888 -4.3779 -4.2892 -4.2596 -4.2124 -4.1402 -3.8005 -3.7830 -3.7608 -3.7380 -3.6818 -3.6134 -3.4395 -3.4193 -3.3488 -3.3235 -3.1602 -3.1366 -2.8610 -2.8481 -2.6004 -2.5948 -1.4657 -1.4551 -1.3956 -1.3905 -1.3702 -1.3565 -1.3161 -1.3112 -1.1187 -1.1171 -0.9020 -0.8948 -0.6510 -0.6148 -0.3280 -0.3252 0.1169 0.1334 2.0975 2.1055 k = 0.1575-1.0538 0.1483 ( 53194 PWs) bands (ev): -20.1900 -20.1888 -20.1215 -20.1202 -19.8061 -19.8050 -19.7846 -19.7834 -13.9077 -13.9063 -13.7968 -13.7953 -12.8902 -12.8889 -12.8251 -12.8237 -11.6741 -11.6727 -11.6393 -11.6379 -8.8181 -8.8176 -8.7116 -8.7105 -7.8567 -7.8565 -6.9079 -6.9067 -6.5669 -6.5660 -6.2967 -6.2955 -6.2230 -6.2219 -6.1121 -6.1112 -5.6973 -5.6956 -5.3014 -5.2983 -5.2151 -5.2142 -4.9857 -4.9849 -4.6937 -4.6924 -4.4725 -4.4714 -4.4609 -4.4596 -4.3494 -4.3486 -4.1480 -4.1469 -3.8369 -3.8356 -3.7650 -3.7646 -3.6583 -3.6579 -3.3200 -3.3194 -3.2606 -3.2598 -3.0248 -3.0233 -2.6367 -2.6359 -2.5678 -2.5667 -1.4507 -1.4498 -1.4355 -1.4340 -1.3400 -1.3388 -1.3043 -1.3034 -1.1004 -1.0989 -0.7361 -0.7344 -0.5850 -0.5845 -0.1402 -0.1386 0.1728 0.1747 2.1043 2.1068 k = 0.1653-1.0537-0.4279 ( 53170 PWs) bands (ev): -20.1900 -20.1888 -20.1215 -20.1202 -19.8061 -19.8050 -19.7846 -19.7834 -13.9079 -13.9065 -13.7966 -13.7952 -12.8886 -12.8874 -12.8267 -12.8253 -11.6725 -11.6711 -11.6409 -11.6394 -8.8166 -8.8160 -8.7130 -8.7120 -7.8586 -7.8584 -6.9025 -6.9012 -6.5664 -6.5656 -6.2973 -6.2961 -6.2132 -6.2121 -6.1271 -6.1262 -5.6914 -5.6896 -5.3067 -5.3035 -5.2327 -5.2324 -4.9769 -4.9760 -4.6909 -4.6893 -4.4818 -4.4809 -4.4382 -4.4370 -4.3076 -4.3063 -4.1993 -4.1979 -3.8406 -3.8393 -3.7467 -3.7460 -3.6698 -3.6695 -3.3133 -3.3124 -3.2742 -3.2733 -3.0181 -3.0161 -2.6365 -2.6358 -2.5680 -2.5669 -1.4684 -1.4673 -1.4176 -1.4163 -1.3408 -1.3396 -1.3040 -1.3032 -1.1002 -1.0986 -0.7356 -0.7338 -0.5860 -0.5855 -0.1386 -0.1370 0.1705 0.1724 2.1050 2.1075 k = 0.1614-1.0538-0.1398 ( 53228 PWs) bands (ev): -20.1900 -20.1888 -20.1215 -20.1202 -19.8061 -19.8050 -19.7846 -19.7834 -13.9076 -13.9063 -13.7969 -13.7954 -12.8892 -12.8879 -12.8261 -12.8247 -11.6730 -11.6716 -11.6403 -11.6389 -8.8177 -8.8172 -8.7121 -8.7110 -7.8567 -7.8566 -6.9068 -6.9056 -6.5668 -6.5660 -6.2966 -6.2955 -6.2151 -6.2139 -6.1222 -6.1211 -5.7035 -5.7020 -5.2914 -5.2883 -5.2151 -5.2144 -4.9828 -4.9820 -4.7037 -4.7024 -4.4858 -4.4849 -4.4425 -4.4419 -4.3192 -4.3181 -4.1909 -4.1897 -3.8354 -3.8343 -3.7305 -3.7295 -3.6825 -3.6816 -3.3152 -3.3143 -3.2680 -3.2672 -3.0225 -3.0211 -2.6364 -2.6358 -2.5675 -2.5664 -1.4604 -1.4593 -1.4239 -1.4226 -1.3423 -1.3411 -1.3042 -1.3033 -1.1004 -1.0988 -0.7361 -0.7344 -0.5843 -0.5838 -0.1412 -0.1397 0.1733 0.1752 2.1049 2.1074 k =-0.4794 0.3514 0.1316 ( 53219 PWs) bands (ev): -20.2364 -20.2353 -20.0873 -20.0857 -19.8452 -19.8437 -19.7542 -19.7529 -13.8778 -13.8548 -13.7956 -13.7760 -12.8803 -12.8636 -12.8185 -12.7926 -11.7007 -11.6799 -11.6661 -11.6505 -8.8917 -8.8362 -8.7264 -8.7129 -7.9423 -7.9288 -6.9778 -6.9406 -6.6186 -6.6151 -6.3127 -6.3046 -6.1748 -6.1456 -6.0756 -6.0689 -5.5935 -5.5199 -5.1728 -5.1381 -5.0881 -5.0447 -4.8079 -4.7889 -4.6663 -4.6271 -4.4363 -4.4141 -4.3905 -4.3809 -4.3020 -4.2624 -4.2198 -4.1428 -3.7788 -3.7581 -3.7373 -3.7193 -3.6832 -3.6678 -3.4467 -3.4182 -3.3537 -3.3351 -3.1493 -3.1419 -2.8574 -2.8520 -2.5961 -2.5953 -1.4572 -1.4566 -1.3965 -1.3943 -1.3617 -1.3596 -1.3166 -1.3110 -1.1192 -1.1144 -0.8996 -0.8959 -0.6679 -0.6124 -0.3305 -0.3226 0.1210 0.1303 2.0965 2.1072 k =-0.4716 0.3514-0.4446 ( 53244 PWs) bands (ev): -20.2364 -20.2353 -20.0875 -20.0855 -19.8455 -19.8434 -19.7542 -19.7529 -13.8867 -13.8281 -13.8206 -13.7689 -12.8871 -12.8522 -12.8343 -12.7805 -11.7167 -11.6952 -11.6473 -11.6387 -8.9198 -8.8151 -8.7164 -8.7144 -7.9488 -7.9218 -6.9983 -6.9237 -6.6205 -6.6140 -6.3151 -6.3011 -6.1878 -6.1297 -6.0791 -6.0664 -5.6216 -5.4655 -5.2160 -5.1615 -5.0524 -5.0406 -4.8188 -4.8033 -4.6586 -4.5978 -4.4250 -4.4061 -4.4055 -4.4037 -4.3073 -4.2541 -4.2447 -4.0984 -3.7775 -3.7756 -3.7431 -3.7388 -3.6740 -3.6531 -3.4565 -3.4045 -3.3602 -3.3292 -3.1531 -3.1386 -2.8595 -2.8494 -2.5964 -2.5946 -1.4589 -1.4582 -1.3957 -1.3931 -1.3647 -1.3610 -1.3181 -1.3075 -1.1212 -1.1112 -0.8999 -0.8951 -0.6960 -0.5847 -0.3323 -0.3197 0.1153 0.1344 2.0914 2.1128 k =-0.4790-1.0536 0.1317 ( 53184 PWs) bands (ev): -20.1900 -20.1888 -20.1215 -20.1202 -19.8061 -19.8049 -19.7846 -19.7834 -13.9091 -13.9077 -13.7954 -13.7939 -12.8824 -12.8811 -12.8332 -12.8320 -11.6622 -11.6608 -11.6507 -11.6496 -8.7994 -8.7988 -8.7313 -8.7303 -7.8596 -7.8594 -6.9030 -6.9018 -6.5666 -6.5658 -6.2919 -6.2908 -6.2242 -6.2231 -6.1102 -6.1093 -5.6967 -5.6948 -5.3081 -5.3060 -5.2089 -5.2073 -5.0120 -5.0108 -4.6544 -4.6525 -4.5124 -4.5106 -4.4470 -4.4468 -4.2990 -4.2983 -4.2013 -4.1998 -3.8409 -3.8395 -3.7592 -3.7587 -3.6740 -3.6731 -3.2961 -3.2953 -3.2471 -3.2464 -3.0382 -3.0369 -2.6368 -2.6359 -2.5672 -2.5661 -1.4569 -1.4557 -1.4341 -1.4328 -1.3429 -1.3416 -1.3041 -1.3032 -1.1010 -1.0994 -0.7355 -0.7337 -0.5784 -0.5779 -0.1394 -0.1378 0.1734 0.1752 2.1040 2.1065 k =-0.4712-1.0535-0.4445 ( 53192 PWs) bands (ev): -20.1900 -20.1889 -20.1215 -20.1202 -19.8061 -19.8049 -19.7846 -19.7834 -13.9094 -13.9080 -13.7950 -13.7936 -12.8829 -12.8818 -12.8325 -12.8314 -11.6632 -11.6623 -11.6493 -11.6486 -8.7983 -8.7977 -8.7321 -8.7312 -7.8615 -7.8614 -6.8978 -6.8965 -6.5664 -6.5656 -6.2928 -6.2915 -6.2292 -6.2283 -6.1055 -6.1049 -5.6987 -5.6967 -5.3031 -5.3009 -5.2387 -5.2380 -4.9752 -4.9742 -4.6790 -4.6773 -4.4971 -4.4951 -4.4429 -4.4425 -4.3338 -4.3335 -4.1582 -4.1567 -3.8389 -3.8376 -3.7927 -3.7926 -3.6558 -3.6554 -3.3057 -3.3053 -3.2397 -3.2391 -3.0357 -3.0345 -2.6391 -2.6385 -2.5655 -2.5645 -1.4499 -1.4492 -1.4427 -1.4415 -1.3400 -1.3388 -1.3054 -1.3046 -1.1011 -1.0996 -0.7357 -0.7340 -0.5774 -0.5770 -0.1390 -0.1375 0.1716 0.1734 2.1035 2.1060 k =-0.1573 0.3513-0.1482 ( 53262 PWs) bands (ev): -20.2369 -20.2349 -20.0872 -20.0858 -19.8453 -19.8436 -19.7543 -19.7529 -13.8760 -13.8570 -13.7987 -13.7722 -12.8915 -12.8440 -12.8195 -12.8004 -11.7448 -11.6660 -11.6445 -11.6398 -8.8993 -8.8270 -8.7298 -8.7150 -7.9542 -7.9196 -6.9761 -6.9389 -6.6205 -6.6129 -6.3146 -6.2998 -6.1834 -6.1544 -6.0726 -6.0511 -5.5908 -5.5304 -5.1669 -5.1351 -5.1023 -5.0443 -4.8093 -4.7436 -4.6875 -4.6276 -4.4430 -4.4202 -4.4072 -4.3806 -4.2981 -4.2706 -4.1895 -4.1249 -3.8057 -3.7864 -3.7463 -3.7393 -3.7134 -3.5995 -3.4443 -3.4042 -3.3560 -3.3234 -3.1647 -3.1321 -2.8639 -2.8464 -2.6008 -2.5935 -1.4672 -1.4557 -1.3962 -1.3890 -1.3696 -1.3579 -1.3137 -1.3120 -1.1201 -1.1154 -0.9015 -0.8932 -0.6808 -0.5874 -0.3282 -0.3249 0.1215 0.1287 2.0980 2.1057 k =-0.1651 0.3513 0.4280 ( 53271 PWs) bands (ev): -20.2364 -20.2353 -20.0873 -20.0857 -19.8452 -19.8437 -19.7543 -19.7529 -13.8783 -13.8550 -13.7953 -13.7756 -12.8737 -12.8589 -12.8270 -12.7969 -11.7215 -11.6796 -11.6570 -11.6365 -8.8773 -8.8322 -8.7461 -8.7171 -7.9425 -7.9290 -6.9769 -6.9397 -6.6188 -6.6155 -6.3099 -6.3025 -6.1796 -6.1509 -6.0727 -6.0603 -5.5951 -5.5225 -5.1582 -5.1414 -5.0812 -5.0755 -4.7879 -4.7702 -4.6558 -4.6224 -4.4590 -4.4454 -4.3959 -4.3738 -4.2939 -4.2370 -4.1986 -4.1781 -3.8097 -3.7668 -3.7559 -3.7425 -3.6654 -3.6253 -3.4525 -3.4113 -3.3463 -3.3197 -3.1536 -3.1444 -2.8588 -2.8494 -2.5984 -2.5964 -1.4645 -1.4575 -1.3950 -1.3915 -1.3653 -1.3640 -1.3166 -1.3109 -1.1199 -1.1144 -0.9008 -0.8956 -0.6611 -0.6040 -0.3291 -0.3228 0.1189 0.1292 2.0957 2.1072 k =-0.1612 0.3513 0.1399 ( 53240 PWs) bands (ev): -20.2368 -20.2349 -20.0873 -20.0857 -19.8450 -19.8439 -19.7543 -19.7529 -13.8840 -13.8302 -13.8246 -13.7654 -12.8863 -12.8391 -12.8253 -12.8057 -11.7249 -11.6751 -11.6533 -11.6413 -8.8756 -8.8349 -8.7369 -8.7253 -7.9593 -7.9121 -6.9946 -6.9202 -6.6220 -6.6110 -6.3202 -6.2972 -6.1707 -6.1529 -6.0858 -6.0511 -5.6205 -5.4805 -5.2001 -5.1687 -5.0765 -4.9929 -4.8431 -4.7670 -4.6836 -4.5975 -4.4548 -4.4311 -4.3892 -4.3737 -4.2887 -4.2606 -4.2128 -4.1400 -3.8000 -3.7837 -3.7609 -3.7378 -3.6817 -3.6131 -3.4397 -3.4193 -3.3494 -3.3230 -3.1602 -3.1366 -2.8604 -2.8487 -2.6007 -2.5945 -1.4663 -1.4546 -1.3954 -1.3906 -1.3698 -1.3568 -1.3154 -1.3119 -1.1191 -1.1166 -0.9025 -0.8942 -0.6510 -0.6148 -0.3284 -0.3249 0.1170 0.1333 2.0971 2.1058 k = 0.4792 0.3511-0.1317 ( 53219 PWs) bands (ev): -20.2364 -20.2353 -20.0873 -20.0857 -19.8452 -19.8437 -19.7542 -19.7529 -13.8780 -13.8546 -13.7959 -13.7759 -12.8800 -12.8641 -12.8181 -12.7928 -11.7006 -11.6800 -11.6661 -11.6506 -8.8914 -8.8366 -8.7256 -8.7136 -7.9424 -7.9287 -6.9780 -6.9404 -6.6185 -6.6152 -6.3132 -6.3039 -6.1754 -6.1451 -6.0760 -6.0686 -5.5941 -5.5192 -5.1736 -5.1388 -5.0858 -5.0455 -4.8094 -4.7875 -4.6657 -4.6281 -4.4359 -4.4125 -4.3932 -4.3795 -4.3031 -4.2615 -4.2199 -4.1429 -3.7767 -3.7593 -3.7372 -3.7208 -3.6826 -3.6677 -3.4463 -3.4187 -3.3531 -3.3355 -3.1495 -3.1418 -2.8570 -2.8524 -2.5967 -2.5947 -1.4578 -1.4559 -1.3959 -1.3949 -1.3619 -1.3593 -1.3163 -1.3113 -1.1197 -1.1140 -0.8987 -0.8967 -0.6682 -0.6122 -0.3296 -0.3235 0.1203 0.1310 2.0960 2.1077 highest occupied, lowest unoccupied level (ev): 0.4643 2.0914 ! total energy = -693.89593164 Ry Harris-Foulkes estimate = -693.89593164 Ry estimated scf accuracy < 8.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -789.52694921 Ry hartree contribution = 464.66376362 Ry xc contribution = -174.37869939 Ry ewald contribution = -194.65404665 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 7 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00042893 -0.00026789 0.00011763 atom 3 type 3 force = -0.00014777 0.00009559 -0.00027949 atom 4 type 2 force = -0.00016508 -0.00004379 0.00013045 atom 5 type 4 force = 0.00001531 -0.00005918 -0.00006075 atom 6 type 2 force = 0.00004580 -0.00013842 -0.00000686 atom 7 type 4 force = -0.00001232 -0.00013183 -0.00008080 atom 8 type 4 force = -0.00007140 0.00016184 -0.00016354 atom 9 type 4 force = 0.00021572 0.00000862 0.00014737 atom 10 type 2 force = -0.00004347 -0.00002311 0.00007461 atom 11 type 2 force = -0.00011496 -0.00029806 0.00009367 atom 12 type 4 force = -0.00022000 0.00004956 -0.00005397 atom 13 type 4 force = -0.00021406 0.00002409 0.00005781 atom 14 type 4 force = 0.00022582 -0.00005447 0.00014724 atom 15 type 2 force = -0.00043085 0.00004598 -0.00031775 atom 16 type 3 force = 0.00042893 0.00026789 -0.00011763 atom 17 type 3 force = 0.00014777 -0.00009559 0.00027949 atom 18 type 2 force = 0.00016508 0.00004379 -0.00013045 atom 19 type 4 force = -0.00001531 0.00005918 0.00006075 atom 20 type 2 force = -0.00004580 0.00013842 0.00000686 atom 21 type 4 force = 0.00001232 0.00013183 0.00008080 atom 22 type 4 force = 0.00007140 -0.00016184 0.00016354 atom 23 type 4 force = -0.00021572 -0.00000862 -0.00014737 atom 24 type 2 force = 0.00004347 0.00002311 -0.00007461 atom 25 type 2 force = 0.00011496 0.00029806 -0.00009367 atom 26 type 4 force = 0.00022000 -0.00004956 0.00005397 atom 27 type 4 force = 0.00021406 -0.00002409 -0.00005781 atom 28 type 4 force = -0.00022582 0.00005447 -0.00014724 atom 29 type 2 force = 0.00043085 -0.00004598 0.00031775 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = 0.00028159 -0.00026298 -0.00003568 atom 32 type 3 force = 0.00011002 0.00023206 0.00000279 atom 33 type 2 force = 0.00010884 0.00008745 -0.00001681 atom 34 type 4 force = -0.00000534 -0.00017033 0.00000759 atom 35 type 2 force = -0.00004004 -0.00005607 0.00000077 atom 36 type 4 force = 0.00003776 -0.00020342 0.00012829 atom 37 type 4 force = 0.00001300 0.00023806 0.00027480 atom 38 type 4 force = -0.00014053 -0.00003495 -0.00013069 atom 39 type 2 force = 0.00014044 0.00000863 -0.00007281 atom 40 type 2 force = 0.00007212 -0.00017073 -0.00010516 atom 41 type 4 force = 0.00014670 0.00007221 -0.00000115 atom 42 type 4 force = 0.00024229 0.00002419 -0.00004048 atom 43 type 4 force = -0.00014825 -0.00002826 -0.00013450 atom 44 type 2 force = 0.00030426 0.00003025 0.00020794 atom 45 type 3 force = -0.00028159 0.00026298 0.00003568 atom 46 type 3 force = -0.00011002 -0.00023206 -0.00000279 atom 47 type 2 force = -0.00010884 -0.00008745 0.00001681 atom 48 type 4 force = 0.00000534 0.00017033 -0.00000759 atom 49 type 2 force = 0.00004004 0.00005607 -0.00000077 atom 50 type 4 force = -0.00003776 0.00020342 -0.00012829 atom 51 type 4 force = -0.00001300 -0.00023806 -0.00027480 atom 52 type 4 force = 0.00014053 0.00003495 0.00013069 atom 53 type 2 force = -0.00014044 -0.00000863 0.00007281 atom 54 type 2 force = -0.00007212 0.00017073 0.00010516 atom 55 type 4 force = -0.00014670 -0.00007221 0.00000115 atom 56 type 4 force = -0.00024229 -0.00002419 0.00004048 atom 57 type 4 force = 0.00014825 0.00002826 0.00013450 atom 58 type 2 force = -0.00030426 -0.00003025 -0.00020794 Total force = 0.002013 Total SCF correction = 0.000220 SCF correction compared to forces is large: reduce conv_thr to get better values Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.10 0.00000160 -0.00000011 -0.00000152 0.24 -0.02 -0.22 -0.00000011 0.00000076 -0.00000007 -0.02 0.11 -0.01 -0.00000152 -0.00000007 -0.00000042 -0.22 -0.01 -0.06 number of scf cycles = 48 number of bfgs steps = 47 enthalpy old = -693.8959219484 Ry enthalpy new = -693.8959316355 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0066000569 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 4257.35743 a.u.^3 ( 630.87527 Ang^3 ) density = 1.37797 g/cm^3 CELL_PARAMETERS (angstrom) 10.800656255 0.003132015 0.144326651 0.001466042 4.896566669 0.000493822 -0.311906955 0.000948891 11.924768690 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.768212848 0.980086302 12.004078593 O 0.431785426 0.950991796 10.358712971 C 9.345526915 2.401712503 10.152088623 H 8.972240680 3.214086907 9.531238525 C 0.646969137 2.573142168 8.639034324 H 1.340664927 1.860279214 8.179890906 H 1.243665906 3.379432587 9.092167780 H 0.003501103 3.022805623 7.873888994 C 8.501081919 1.941847603 11.179821013 C 7.177202631 2.634125919 11.403133017 H 7.635611402 3.410466587 0.244093031 H 6.437046169 1.919363023 11.781283912 H 6.809906934 3.119129925 10.491093590 C -0.161845777 1.912973399 9.728981618 O 1.722002494 3.920561273 0.065510570 O 10.058429916 3.949655778 1.710876202 C 1.144688427 2.498935072 1.917500550 H 1.517974662 1.686560667 2.538350638 C 9.843246205 2.327505406 3.430554839 H 9.149550415 3.040368361 3.889698267 H 9.246549436 1.521214988 2.977421383 H 10.486714249 1.877841951 4.195700179 C 1.989133423 2.958799972 0.889768149 C 3.313012711 2.266521655 0.666456146 H 2.854603940 1.490180988 11.825496142 H 4.053169173 2.981284551 0.288305261 H 3.680308408 1.781517649 1.578495572 C 10.652061119 2.987674176 2.340607555 Cu 5.245107676 2.450323787 6.034794581 O 6.961204644 3.432583760 6.093998812 O 4.505531003 3.393927285 7.608450402 C 6.388096350 -0.049764833 7.952871023 H 6.761344927 0.762789903 8.573664238 C 4.285556455 0.125949466 9.320596690 H 3.591382241 4.311927516 9.780747417 H 3.691094604 0.931064371 8.862477236 H 4.927213918 0.578274387 10.085655506 C 7.231429303 4.389958635 6.922486586 C 8.554848383 0.183825050 6.699227903 H 8.411052691 0.961452063 5.933446535 H 9.295372439 4.364289232 6.321832568 H 8.922156266 0.667773711 7.611761961 C 5.097315730 4.359280402 8.234468086 O 3.529010708 1.468063815 5.975590351 O 5.984684339 1.506720289 4.461138771 C 4.102118991 4.950412408 4.116718139 H 3.728870415 4.137857672 3.495924925 C 6.204658898 4.774698109 2.748992483 H 6.898833101 0.588720059 2.288841745 H 6.799120738 3.969583203 3.207111926 H 5.563001424 4.322373187 1.983933667 C 3.258786039 0.510688940 5.147102588 C 1.935366959 4.716822524 5.370361260 H 2.079162651 3.939195512 6.136142628 H 1.194842903 0.536358342 5.747756605 H 1.568059076 4.232873863 4.457827212 C 5.392899623 0.541367173 3.835121088 Writing output data file acetil_acetonat.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 178.03341, renormalised to 178.00000 total cpu time spent up to now is 16173.7 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.11E-08, avg # of iterations = 2.8 total cpu time spent up to now is 16226.0 secs total energy = -693.89583881 Ry Harris-Foulkes estimate = -693.76403460 Ry estimated scf accuracy < 0.00013808 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.76E-08, avg # of iterations = 4.0 total cpu time spent up to now is 16265.1 secs total energy = -693.89588239 Ry Harris-Foulkes estimate = -693.89606948 Ry estimated scf accuracy < 0.00054158 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.76E-08, avg # of iterations = 4.0 total cpu time spent up to now is 16294.1 secs total energy = -693.89594015 Ry Harris-Foulkes estimate = -693.89594885 Ry estimated scf accuracy < 0.00002143 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 3.0 total cpu time spent up to now is 16320.5 secs total energy = -693.89594209 Ry Harris-Foulkes estimate = -693.89594467 Ry estimated scf accuracy < 0.00000677 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-09, avg # of iterations = 4.0 total cpu time spent up to now is 16343.6 secs total energy = -693.89594338 Ry Harris-Foulkes estimate = -693.89594370 Ry estimated scf accuracy < 0.00000079 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.43E-10, avg # of iterations = 4.0 total cpu time spent up to now is 16373.0 secs total energy = -693.89594355 Ry Harris-Foulkes estimate = -693.89594363 Ry estimated scf accuracy < 0.00000024 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.37E-10, avg # of iterations = 3.0 total cpu time spent up to now is 16395.7 secs total energy = -693.89594357 Ry Harris-Foulkes estimate = -693.89594358 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.88E-12, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 8.6039 magn: 0.6248 constr: 0.0000 atom: 2 charge: 3.5172 magn: 0.0642 constr: 0.0000 atom: 3 charge: 3.5165 magn: 0.0643 constr: 0.0000 atom: 4 charge: 0.6340 magn: 0.0013 constr: 0.0000 atom: 5 charge: 0.3594 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.6455 magn: 0.0016 constr: 0.0000 atom: 7 charge: 0.4288 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.3740 magn: -0.0001 constr: 0.0000 atom: 9 charge: 0.4033 magn: 0.0004 constr: 0.0000 atom: 10 charge: 0.6234 magn: -0.0010 constr: 0.0000 atom: 11 charge: 0.6432 magn: 0.0016 constr: 0.0000 atom: 12 charge: 0.3831 magn: -0.0001 constr: 0.0000 atom: 13 charge: 0.4277 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.3876 magn: 0.0004 constr: 0.0000 atom: 15 charge: 0.6189 magn: -0.0010 constr: 0.0000 atom: 16 charge: 3.5172 magn: 0.0642 constr: 0.0000 atom: 17 charge: 3.5165 magn: 0.0643 constr: 0.0000 atom: 18 charge: 0.6340 magn: 0.0013 constr: 0.0000 atom: 19 charge: 0.3594 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.6455 magn: 0.0016 constr: 0.0000 atom: 21 charge: 0.4288 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.3740 magn: -0.0001 constr: 0.0000 atom: 23 charge: 0.4033 magn: 0.0004 constr: 0.0000 atom: 24 charge: 0.6234 magn: -0.0010 constr: 0.0000 atom: 25 charge: 0.6432 magn: 0.0016 constr: 0.0000 atom: 26 charge: 0.3831 magn: -0.0001 constr: 0.0000 atom: 27 charge: 0.4277 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.3876 magn: 0.0004 constr: 0.0000 atom: 29 charge: 0.6189 magn: -0.0010 constr: 0.0000 atom: 30 charge: 8.6034 magn: 0.6248 constr: 0.0000 atom: 31 charge: 3.5142 magn: 0.0640 constr: 0.0000 atom: 32 charge: 3.5161 magn: 0.0645 constr: 0.0000 atom: 33 charge: 0.6327 magn: 0.0013 constr: 0.0000 atom: 34 charge: 0.3581 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.6472 magn: 0.0017 constr: 0.0000 atom: 36 charge: 0.4295 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.3730 magn: -0.0001 constr: 0.0000 atom: 38 charge: 0.4033 magn: 0.0004 constr: 0.0000 atom: 39 charge: 0.6224 magn: -0.0009 constr: 0.0000 atom: 40 charge: 0.6421 magn: 0.0016 constr: 0.0000 atom: 41 charge: 0.3824 magn: -0.0001 constr: 0.0000 atom: 42 charge: 0.4260 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.3852 magn: 0.0004 constr: 0.0000 atom: 44 charge: 0.6194 magn: -0.0010 constr: 0.0000 atom: 45 charge: 3.5142 magn: 0.0640 constr: 0.0000 atom: 46 charge: 3.5161 magn: 0.0645 constr: 0.0000 atom: 47 charge: 0.6327 magn: 0.0013 constr: 0.0000 atom: 48 charge: 0.3581 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.6472 magn: 0.0017 constr: 0.0000 atom: 50 charge: 0.4295 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.3730 magn: -0.0001 constr: 0.0000 atom: 52 charge: 0.4033 magn: 0.0004 constr: 0.0000 atom: 53 charge: 0.6224 magn: -0.0009 constr: 0.0000 atom: 54 charge: 0.6421 magn: 0.0016 constr: 0.0000 atom: 55 charge: 0.3824 magn: -0.0001 constr: 0.0000 atom: 56 charge: 0.4260 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.3852 magn: 0.0004 constr: 0.0000 atom: 58 charge: 0.6194 magn: -0.0010 constr: 0.0000 total cpu time spent up to now is 16428.6 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1571 0.3510 0.1482 ( 53262 PWs) bands (ev): -20.3528 -20.3508 -20.2015 -20.2001 -19.9664 -19.9647 -19.8812 -19.8798 -13.9061 -13.8872 -13.8283 -13.8019 -12.9240 -12.8744 -12.8550 -12.8340 -11.7615 -11.6833 -11.6615 -11.6574 -8.9221 -8.8513 -8.7654 -8.7526 -8.0643 -8.0308 -7.0525 -7.0164 -6.7322 -6.7219 -6.6981 -6.6918 -6.2275 -6.2016 -6.1109 -6.0869 -5.6091 -5.5471 -5.1898 -5.1535 -5.1137 -5.0656 -4.8276 -4.7644 -4.7364 -4.6629 -4.5306 -4.5077 -4.4626 -4.4331 -4.3255 -4.2928 -4.2103 -4.1420 -3.9534 -3.8759 -3.8317 -3.7898 -3.7786 -3.6399 -3.5072 -3.4769 -3.3945 -3.3641 -3.2900 -3.2710 -2.9155 -2.9026 -2.8704 -2.8623 -2.7277 -2.7013 -1.8350 -1.8319 -1.7607 -1.7559 -1.6196 -1.6146 -1.5730 -1.5628 -1.2066 -1.1910 -0.8934 -0.7963 -0.4419 -0.4379 0.0058 0.0133 0.4456 0.4522 k = 0.1648 0.3511-0.4282 ( 53271 PWs) bands (ev): -20.3524 -20.3512 -20.2016 -20.2000 -19.9663 -19.9648 -19.8812 -19.8799 -13.9081 -13.8854 -13.8249 -13.8052 -12.9053 -12.8918 -12.8603 -12.8309 -11.7383 -11.6972 -11.6738 -11.6539 -8.8993 -8.8543 -8.7841 -8.7554 -8.0528 -8.0400 -7.0529 -7.0175 -6.7293 -6.7260 -6.6973 -6.6911 -6.2267 -6.1966 -6.1108 -6.0947 -5.6117 -5.5414 -5.1727 -5.1620 -5.1020 -5.0927 -4.8113 -4.7857 -4.6980 -4.6554 -4.5448 -4.5341 -4.4617 -4.4350 -4.3154 -4.2562 -4.2117 -4.1948 -3.9543 -3.9031 -3.8156 -3.8007 -3.7048 -3.6781 -3.5103 -3.4674 -3.3912 -3.3708 -3.2822 -3.2790 -2.9118 -2.9005 -2.8728 -2.8712 -2.7198 -2.7020 -1.8351 -1.8335 -1.7603 -1.7571 -1.6241 -1.6147 -1.5713 -1.5622 -1.2015 -1.1974 -0.8724 -0.8139 -0.4424 -0.4340 0.0032 0.0130 0.4423 0.4538 k = 0.1609 0.3510-0.1400 ( 53240 PWs) bands (ev): -20.3527 -20.3508 -20.2016 -20.1999 -19.9662 -19.9650 -19.8812 -19.8798 -13.9141 -13.8606 -13.8540 -13.7949 -12.9186 -12.8719 -12.8566 -12.8412 -11.7419 -11.6921 -11.6709 -11.6583 -8.8987 -8.8561 -8.7746 -8.7637 -8.0691 -8.0237 -7.0699 -6.9987 -6.7327 -6.7205 -6.7015 -6.6892 -6.2207 -6.2016 -6.1215 -6.0847 -5.6375 -5.4983 -5.2179 -5.1932 -5.0896 -5.0121 -4.8605 -4.7893 -4.7311 -4.6291 -4.5325 -4.5276 -4.4443 -4.4390 -4.3096 -4.2818 -4.2318 -4.1534 -3.9552 -3.8964 -3.8233 -3.7934 -3.7490 -3.6440 -3.5040 -3.4846 -3.3896 -3.3669 -3.2903 -3.2699 -2.9149 -2.9026 -2.8717 -2.8665 -2.7221 -2.7035 -1.8359 -1.8312 -1.7620 -1.7545 -1.6167 -1.6151 -1.5740 -1.5643 -1.2062 -1.1939 -0.8628 -0.8236 -0.4421 -0.4382 0.0018 0.0186 0.4432 0.4528 k = 0.1575-1.0532 0.1484 ( 53194 PWs) bands (ev): -20.3073 -20.3062 -20.2351 -20.2336 -19.9281 -19.9269 -19.9110 -19.9097 -13.9369 -13.9358 -13.8259 -13.8247 -12.9198 -12.9186 -12.8607 -12.8594 -11.6909 -11.6898 -11.6567 -11.6555 -8.8392 -8.8390 -8.7494 -8.7487 -7.9700 -7.9699 -6.9872 -6.9860 -6.7174 -6.7165 -6.6514 -6.6506 -6.2670 -6.2662 -6.1471 -6.1464 -5.7121 -5.7104 -5.3179 -5.3154 -5.2387 -5.2381 -5.0096 -5.0087 -4.7341 -4.7333 -4.5730 -4.5723 -4.5111 -4.5098 -4.3649 -4.3639 -4.1622 -4.1607 -3.8985 -3.8983 -3.8783 -3.8772 -3.7209 -3.7204 -3.3619 -3.3612 -3.3187 -3.3183 -3.1397 -3.1384 -2.8488 -2.8479 -2.7567 -2.7560 -2.6500 -2.6494 -1.8827 -1.8816 -1.7451 -1.7438 -1.6034 -1.6022 -1.5261 -1.5251 -1.1233 -1.1221 -0.7936 -0.7934 -0.1725 -0.1711 0.0217 0.0233 0.4596 0.4615 k = 0.1652-1.0532-0.4281 ( 53170 PWs) bands (ev): -20.3073 -20.3062 -20.2351 -20.2336 -19.9281 -19.9269 -19.9110 -19.9097 -13.9371 -13.9359 -13.8257 -13.8245 -12.9182 -12.9171 -12.8623 -12.8611 -11.6894 -11.6882 -11.6582 -11.6570 -8.8376 -8.8374 -8.7509 -8.7502 -7.9719 -7.9717 -6.9821 -6.9808 -6.7178 -6.7169 -6.6510 -6.6502 -6.2587 -6.2579 -6.1603 -6.1596 -5.7045 -5.7028 -5.3230 -5.3202 -5.2617 -5.2611 -5.0005 -4.9995 -4.7232 -4.7222 -4.5833 -4.5821 -4.4938 -4.4922 -4.3234 -4.3217 -4.2119 -4.2102 -3.9061 -3.9057 -3.8797 -3.8791 -3.7073 -3.7066 -3.3648 -3.3638 -3.3235 -3.3228 -3.1386 -3.1369 -2.8499 -2.8490 -2.7279 -2.7264 -2.6740 -2.6734 -1.8837 -1.8827 -1.7451 -1.7438 -1.6039 -1.6027 -1.5248 -1.5238 -1.1229 -1.1217 -0.7945 -0.7943 -0.1705 -0.1692 0.0171 0.0188 0.4617 0.4637 k = 0.1613-1.0532-0.1399 ( 53228 PWs) bands (ev): -20.3073 -20.3062 -20.2351 -20.2336 -19.9281 -19.9269 -19.9111 -19.9097 -13.9369 -13.9357 -13.8260 -13.8248 -12.9188 -12.9176 -12.8617 -12.8605 -11.6900 -11.6888 -11.6576 -11.6564 -8.8387 -8.8386 -8.7500 -8.7493 -7.9701 -7.9700 -6.9863 -6.9851 -6.7175 -6.7166 -6.6513 -6.6505 -6.2607 -6.2598 -6.1556 -6.1547 -5.7180 -5.7164 -5.3082 -5.3057 -5.2369 -5.2362 -5.0084 -5.0076 -4.7493 -4.7483 -4.5675 -4.5661 -4.5080 -4.5072 -4.3347 -4.3334 -4.2047 -4.2032 -3.8863 -3.8861 -3.8721 -3.8712 -3.7263 -3.7252 -3.3540 -3.3530 -3.3314 -3.3307 -3.1393 -3.1382 -2.8489 -2.8479 -2.7356 -2.7347 -2.6680 -2.6675 -1.8814 -1.8803 -1.7450 -1.7437 -1.6044 -1.6032 -1.5261 -1.5251 -1.1231 -1.1218 -0.7933 -0.7933 -0.1744 -0.1732 0.0232 0.0246 0.4602 0.4620 k =-0.4793 0.3512 0.1316 ( 53219 PWs) bands (ev): -20.3524 -20.3511 -20.2016 -20.2000 -19.9663 -19.9649 -19.8812 -19.8798 -13.9079 -13.8849 -13.8254 -13.8056 -12.9116 -12.8966 -12.8522 -12.8266 -11.7180 -11.6967 -11.6835 -11.6676 -8.9145 -8.8583 -8.7649 -8.7502 -8.0524 -8.0397 -7.0540 -7.0186 -6.7276 -6.7262 -6.6991 -6.6930 -6.2214 -6.1918 -6.1121 -6.1042 -5.6111 -5.5385 -5.1876 -5.1574 -5.1115 -5.0639 -4.8379 -4.8058 -4.7071 -4.6661 -4.5221 -4.5026 -4.4465 -4.4387 -4.3240 -4.2835 -4.2375 -4.1583 -3.9062 -3.8811 -3.8148 -3.8046 -3.7326 -3.7040 -3.5063 -3.4764 -3.3944 -3.3758 -3.2783 -3.2745 -2.9125 -2.9074 -2.8698 -2.8660 -2.7160 -2.6963 -1.8342 -1.8326 -1.7605 -1.7574 -1.6171 -1.6149 -1.5688 -1.5668 -1.2015 -1.1970 -0.8799 -0.8218 -0.4447 -0.4358 0.0044 0.0147 0.4461 0.4565 k =-0.4716 0.3512-0.4448 ( 53244 PWs) bands (ev): -20.3524 -20.3511 -20.2018 -20.1998 -19.9666 -19.9645 -19.8812 -19.8798 -13.9167 -13.8585 -13.8501 -13.7984 -12.9177 -12.8871 -12.8669 -12.8145 -11.7338 -11.7118 -11.6649 -11.6558 -8.9428 -8.8376 -8.7538 -8.7521 -8.0587 -8.0331 -7.0735 -7.0025 -6.7282 -6.7253 -6.7020 -6.6900 -6.2361 -6.1767 -6.1152 -6.1002 -5.6388 -5.4843 -5.2315 -5.1845 -5.0676 -5.0632 -4.8461 -4.8277 -4.6958 -4.6277 -4.5130 -4.5118 -4.4581 -4.4539 -4.3326 -4.2716 -4.2611 -4.1162 -3.9073 -3.8804 -3.8146 -3.8118 -3.7551 -3.6900 -3.5162 -3.4616 -3.4032 -3.3716 -3.2770 -3.2754 -2.9070 -2.9031 -2.8728 -2.8702 -2.7254 -2.6867 -1.8357 -1.8326 -1.7620 -1.7561 -1.6230 -1.6180 -1.5658 -1.5627 -1.2019 -1.1939 -0.9108 -0.7938 -0.4460 -0.4311 -0.0015 0.0182 0.4412 0.4613 k =-0.4789-1.0531 0.1317 ( 53184 PWs) bands (ev): -20.3073 -20.3062 -20.2350 -20.2336 -19.9281 -19.9269 -19.9111 -19.9097 -13.9383 -13.9371 -13.8245 -13.8232 -12.9121 -12.9109 -12.8687 -12.8676 -11.6792 -11.6780 -11.6680 -11.6671 -8.8204 -8.8200 -8.7693 -8.7686 -7.9730 -7.9728 -6.9821 -6.9808 -6.7154 -6.7144 -6.6511 -6.6503 -6.2699 -6.2689 -6.1437 -6.1429 -5.7102 -5.7084 -5.3238 -5.3222 -5.2301 -5.2287 -5.0359 -5.0348 -4.6873 -4.6857 -4.6078 -4.6062 -4.5111 -4.5106 -4.3184 -4.3173 -4.2152 -4.2136 -3.9079 -3.9071 -3.8788 -3.8782 -3.7117 -3.7105 -3.3451 -3.3439 -3.3079 -3.3071 -3.1535 -3.1523 -2.8493 -2.8483 -2.7372 -2.7360 -2.6764 -2.6760 -1.8812 -1.8801 -1.7443 -1.7430 -1.6053 -1.6041 -1.5268 -1.5257 -1.1226 -1.1213 -0.7859 -0.7858 -0.1718 -0.1704 0.0233 0.0248 0.4551 0.4569 k =-0.4712-1.0530-0.4447 ( 53192 PWs) bands (ev): -20.3074 -20.3062 -20.2351 -20.2336 -19.9281 -19.9269 -19.9111 -19.9097 -13.9386 -13.9374 -13.8241 -13.8229 -12.9127 -12.9117 -12.8679 -12.8670 -11.6801 -11.6794 -11.6667 -11.6662 -8.8193 -8.8190 -8.7701 -8.7694 -7.9748 -7.9748 -6.9773 -6.9759 -6.7158 -6.7148 -6.6507 -6.6500 -6.2736 -6.2729 -6.1401 -6.1396 -5.7122 -5.7103 -5.3182 -5.3164 -5.2600 -5.2592 -5.0021 -5.0009 -4.7140 -4.7127 -4.5957 -4.5940 -4.4991 -4.4988 -4.3503 -4.3497 -4.1718 -4.1704 -3.9391 -3.9385 -3.8755 -3.8743 -3.7016 -3.7013 -3.3555 -3.3549 -3.2981 -3.2980 -3.1479 -3.1466 -2.8499 -2.8490 -2.7559 -2.7547 -2.6600 -2.6598 -1.8825 -1.8814 -1.7450 -1.7437 -1.6076 -1.6065 -1.5234 -1.5224 -1.1231 -1.1219 -0.7856 -0.7855 -0.1719 -0.1707 0.0215 0.0229 0.4556 0.4574 k =-0.1573 0.3511-0.1483 ( 53262 PWs) bands (ev): -20.3528 -20.3508 -20.2015 -20.2001 -19.9664 -19.9647 -19.8812 -19.8798 -13.9063 -13.8869 -13.8284 -13.8019 -12.9239 -12.8752 -12.8543 -12.8340 -11.7615 -11.6831 -11.6618 -11.6572 -8.9220 -8.8515 -8.7658 -8.7521 -8.0643 -8.0308 -7.0523 -7.0167 -6.7320 -6.7220 -6.6979 -6.6920 -6.2282 -6.2009 -6.1108 -6.0870 -5.6083 -5.5481 -5.1876 -5.1540 -5.1149 -5.0659 -4.8278 -4.7640 -4.7370 -4.6622 -4.5321 -4.5056 -4.4626 -4.4343 -4.3258 -4.2918 -4.2114 -4.1416 -3.9527 -3.8754 -3.8317 -3.7907 -3.7784 -3.6402 -3.5072 -3.4768 -3.3948 -3.3641 -3.2900 -3.2709 -2.9152 -2.9025 -2.8713 -2.8618 -2.7279 -2.7007 -1.8353 -1.8315 -1.7604 -1.7561 -1.6188 -1.6156 -1.5728 -1.5628 -1.2067 -1.1909 -0.8936 -0.7961 -0.4418 -0.4381 0.0057 0.0134 0.4439 0.4539 k =-0.1650 0.3511 0.4281 ( 53271 PWs) bands (ev): -20.3524 -20.3512 -20.2016 -20.2000 -19.9663 -19.9648 -19.8812 -19.8799 -13.9083 -13.8851 -13.8250 -13.8052 -12.9049 -12.8924 -12.8603 -12.8307 -11.7384 -11.6969 -11.6741 -11.6538 -8.8991 -8.8546 -8.7846 -8.7549 -8.0527 -8.0399 -7.0530 -7.0175 -6.7286 -6.7268 -6.6972 -6.6912 -6.2271 -6.1962 -6.1099 -6.0955 -5.6126 -5.5405 -5.1726 -5.1628 -5.1014 -5.0920 -4.8113 -4.7856 -4.6971 -4.6569 -4.5463 -4.5343 -4.4597 -4.4353 -4.3150 -4.2555 -4.2134 -4.1944 -3.9537 -3.9026 -3.8170 -3.7996 -3.7047 -3.6788 -3.5108 -3.4669 -3.3915 -3.3709 -3.2820 -3.2792 -2.9115 -2.9006 -2.8727 -2.8715 -2.7203 -2.7011 -1.8358 -1.8328 -1.7603 -1.7571 -1.6232 -1.6159 -1.5704 -1.5629 -1.2022 -1.1967 -0.8726 -0.8137 -0.4420 -0.4345 0.0025 0.0138 0.4414 0.4547 k =-0.1611 0.3511 0.1399 ( 53240 PWs) bands (ev): -20.3527 -20.3508 -20.2016 -20.2000 -19.9662 -19.9650 -19.8812 -19.8798 -13.9142 -13.8605 -13.8539 -13.7950 -12.9186 -12.8722 -12.8566 -12.8410 -11.7418 -11.6923 -11.6704 -11.6586 -8.8984 -8.8565 -8.7748 -8.7634 -8.0689 -8.0237 -7.0699 -6.9988 -6.7325 -6.7207 -6.7015 -6.6892 -6.2210 -6.2012 -6.1213 -6.0850 -5.6376 -5.4983 -5.2163 -5.1944 -5.0895 -5.0124 -4.8607 -4.7885 -4.7309 -4.6288 -4.5323 -4.5316 -4.4423 -4.4379 -4.3097 -4.2820 -4.2324 -4.1531 -3.9547 -3.8961 -3.8240 -3.7923 -3.7501 -3.6439 -3.5046 -3.4842 -3.3899 -3.3668 -3.2901 -3.2699 -2.9141 -2.9029 -2.8729 -2.8659 -2.7226 -2.7025 -1.8361 -1.8309 -1.7618 -1.7546 -1.6163 -1.6155 -1.5739 -1.5644 -1.2064 -1.1937 -0.8627 -0.8237 -0.4425 -0.4379 0.0020 0.0185 0.4425 0.4535 k = 0.4791 0.3509-0.1316 ( 53219 PWs) bands (ev): -20.3524 -20.3511 -20.2016 -20.2000 -19.9663 -19.9649 -19.8812 -19.8798 -13.9080 -13.8847 -13.8256 -13.8055 -12.9113 -12.8970 -12.8519 -12.8268 -11.7179 -11.6969 -11.6835 -11.6676 -8.9144 -8.8585 -8.7644 -8.7506 -8.0526 -8.0395 -7.0542 -7.0184 -6.7279 -6.7259 -6.6990 -6.6931 -6.2217 -6.1915 -6.1122 -6.1041 -5.6118 -5.5377 -5.1889 -5.1577 -5.1090 -5.0649 -4.8395 -4.8044 -4.7066 -4.6669 -4.5229 -4.4995 -4.4487 -4.4383 -4.3248 -4.2829 -4.2374 -4.1584 -3.9059 -3.8814 -3.8136 -3.8054 -3.7332 -3.7038 -3.5056 -3.4773 -3.3938 -3.3761 -3.2786 -3.2744 -2.9125 -2.9073 -2.8707 -2.8653 -2.7159 -2.6964 -1.8346 -1.8322 -1.7605 -1.7574 -1.6175 -1.6145 -1.5689 -1.5669 -1.2011 -1.1974 -0.8800 -0.8217 -0.4441 -0.4363 0.0034 0.0157 0.4457 0.4569 ------ SPIN DOWN ---------- k = 0.1571 0.3510 0.1482 ( 53262 PWs) bands (ev): -20.2379 -20.2359 -20.0882 -20.0868 -19.8466 -19.8449 -19.7556 -19.7543 -13.8772 -13.8585 -13.7999 -13.7734 -12.8931 -12.8446 -12.8217 -12.8017 -11.7458 -11.6672 -11.6452 -11.6410 -8.9007 -8.8279 -8.7302 -8.7167 -7.9555 -7.9208 -6.9766 -6.9391 -6.6221 -6.6143 -6.3153 -6.3006 -6.1835 -6.1562 -6.0738 -6.0521 -5.5928 -5.5307 -5.1702 -5.1360 -5.1019 -5.0463 -4.8103 -4.7446 -4.6876 -4.6293 -4.4423 -4.4215 -4.4101 -4.3808 -4.2992 -4.2738 -4.1906 -4.1269 -3.8074 -3.7879 -3.7473 -3.7401 -3.7154 -3.6013 -3.4451 -3.4050 -3.3572 -3.3249 -3.1663 -3.1341 -2.8648 -2.8474 -2.6008 -2.5943 -1.4688 -1.4579 -1.3968 -1.3901 -1.3708 -1.3586 -1.3159 -1.3127 -1.1204 -1.1169 -0.9023 -0.8940 -0.6823 -0.5895 -0.3297 -0.3257 0.1204 0.1274 2.0997 2.1031 k = 0.1648 0.3511-0.4282 ( 53271 PWs) bands (ev): -20.2375 -20.2363 -20.0883 -20.0868 -19.8465 -19.8451 -19.7556 -19.7543 -13.8794 -13.8565 -13.7964 -13.7768 -12.8756 -12.8596 -12.8284 -12.7986 -11.7224 -11.6809 -11.6578 -11.6377 -8.8787 -8.8331 -8.7465 -8.7189 -7.9437 -7.9303 -6.9772 -6.9401 -6.6204 -6.6169 -6.3109 -6.3028 -6.1802 -6.1525 -6.0748 -6.0604 -5.5956 -5.5245 -5.1593 -5.1418 -5.0826 -5.0785 -4.7886 -4.7715 -4.6572 -4.6220 -4.4566 -4.4476 -4.3994 -4.3739 -4.2961 -4.2399 -4.1991 -4.1806 -3.8116 -3.7660 -3.7577 -3.7446 -3.6676 -3.6270 -3.4528 -3.4127 -3.3470 -3.3213 -3.1552 -3.1464 -2.8596 -2.8504 -2.5984 -2.5972 -1.4659 -1.4599 -1.3950 -1.3933 -1.3671 -1.3640 -1.3180 -1.3125 -1.1205 -1.1156 -0.9007 -0.8973 -0.6628 -0.6059 -0.3309 -0.3234 0.1182 0.1276 2.0958 2.1062 k = 0.1609 0.3510-0.1400 ( 53240 PWs) bands (ev): -20.2379 -20.2359 -20.0884 -20.0867 -19.8464 -19.8452 -19.7556 -19.7543 -13.8852 -13.8315 -13.8259 -13.7665 -12.8878 -12.8402 -12.8267 -12.8073 -11.7260 -11.6758 -11.6549 -11.6420 -8.8771 -8.8356 -8.7377 -8.7267 -7.9606 -7.9133 -6.9950 -6.9205 -6.6234 -6.6126 -6.3210 -6.2977 -6.1716 -6.1543 -6.0872 -6.0519 -5.6218 -5.4817 -5.2024 -5.1694 -5.0775 -4.9945 -4.8443 -4.7683 -4.6842 -4.5988 -4.4527 -4.4307 -4.3902 -4.3785 -4.2917 -4.2613 -4.2143 -4.1423 -3.8023 -3.7839 -3.7619 -3.7387 -3.6839 -3.6151 -3.4402 -3.4201 -3.3505 -3.3248 -3.1619 -3.1385 -2.8618 -2.8492 -2.6008 -2.5952 -1.4678 -1.4568 -1.3965 -1.3914 -1.3711 -1.3573 -1.3176 -1.3127 -1.1196 -1.1180 -0.9028 -0.8955 -0.6527 -0.6166 -0.3292 -0.3265 0.1157 0.1322 2.0970 2.1050 k = 0.1575-1.0532 0.1484 ( 53194 PWs) bands (ev): -20.1912 -20.1901 -20.1225 -20.1211 -19.8076 -19.8065 -19.7858 -19.7846 -13.9088 -13.9076 -13.7979 -13.7967 -12.8915 -12.8903 -12.8264 -12.8252 -11.6751 -11.6739 -11.6403 -11.6391 -8.8191 -8.8189 -8.7126 -8.7119 -7.8576 -7.8574 -6.9084 -6.9072 -6.5683 -6.5675 -6.2974 -6.2962 -6.2239 -6.2231 -6.1130 -6.1122 -5.6980 -5.6963 -5.3012 -5.2986 -5.2165 -5.2156 -4.9855 -4.9847 -4.6949 -4.6940 -4.4726 -4.4716 -4.4618 -4.4606 -4.3521 -4.3511 -4.1502 -4.1489 -3.8371 -3.8359 -3.7676 -3.7670 -3.6603 -3.6598 -3.3207 -3.3203 -3.2620 -3.2615 -3.0259 -3.0244 -2.6387 -2.6383 -2.5681 -2.5670 -1.4519 -1.4510 -1.4368 -1.4354 -1.3406 -1.3395 -1.3059 -1.3053 -1.1014 -1.0999 -0.7371 -0.7356 -0.5867 -0.5865 -0.1413 -0.1399 0.1714 0.1729 2.1039 2.1063 k = 0.1652-1.0532-0.4281 ( 53170 PWs) bands (ev): -20.1912 -20.1901 -20.1225 -20.1211 -19.8076 -19.8065 -19.7859 -19.7846 -13.9089 -13.9078 -13.7977 -13.7965 -12.8899 -12.8888 -12.8280 -12.8268 -11.6735 -11.6723 -11.6419 -11.6407 -8.8176 -8.8174 -8.7140 -8.7133 -7.8596 -7.8594 -6.9030 -6.9017 -6.5678 -6.5671 -6.2980 -6.2968 -6.2141 -6.2133 -6.1279 -6.1272 -5.6921 -5.6903 -5.3065 -5.3038 -5.2342 -5.2338 -4.9767 -4.9758 -4.6921 -4.6911 -4.4820 -4.4812 -4.4393 -4.4379 -4.3102 -4.3087 -4.2015 -4.1999 -3.8408 -3.8397 -3.7489 -3.7482 -3.6721 -3.6716 -3.3140 -3.3132 -3.2755 -3.2749 -3.0191 -3.0173 -2.6385 -2.6382 -2.5683 -2.5672 -1.4697 -1.4686 -1.4188 -1.4177 -1.3414 -1.3403 -1.3056 -1.3050 -1.1011 -1.0996 -0.7365 -0.7350 -0.5877 -0.5875 -0.1397 -0.1383 0.1690 0.1706 2.1046 2.1070 k = 0.1613-1.0532-0.1399 ( 53228 PWs) bands (ev): -20.1912 -20.1901 -20.1225 -20.1211 -19.8076 -19.8065 -19.7859 -19.7846 -13.9087 -13.9076 -13.7979 -13.7968 -12.8905 -12.8893 -12.8274 -12.8262 -11.6741 -11.6729 -11.6413 -11.6401 -8.8187 -8.8186 -8.7131 -8.7123 -7.8577 -7.8576 -6.9073 -6.9061 -6.5682 -6.5675 -6.2974 -6.2962 -6.2160 -6.2151 -6.1230 -6.1221 -5.7042 -5.7027 -5.2911 -5.2885 -5.2166 -5.2159 -4.9826 -4.9818 -4.7050 -4.7040 -4.4866 -4.4856 -4.4429 -4.4423 -4.3218 -4.3206 -4.1932 -4.1919 -3.8356 -3.8347 -3.7328 -3.7318 -3.6846 -3.6835 -3.3158 -3.3150 -3.2694 -3.2690 -3.0236 -3.0222 -2.6384 -2.6382 -2.5678 -2.5667 -1.4617 -1.4606 -1.4252 -1.4239 -1.3429 -1.3418 -1.3057 -1.3051 -1.1014 -1.0999 -0.7370 -0.7356 -0.5859 -0.5859 -0.1423 -0.1411 0.1719 0.1734 2.1045 2.1070 k =-0.4793 0.3512 0.1316 ( 53219 PWs) bands (ev): -20.2375 -20.2363 -20.0883 -20.0868 -19.8465 -19.8451 -19.7556 -19.7543 -13.8791 -13.8561 -13.7969 -13.7772 -12.8817 -12.8650 -12.8199 -12.7940 -11.7017 -11.6809 -11.6672 -11.6515 -8.8928 -8.8375 -8.7273 -8.7141 -7.9435 -7.9301 -6.9782 -6.9410 -6.6201 -6.6167 -6.3133 -6.3054 -6.1758 -6.1467 -6.0768 -6.0700 -5.5948 -5.5213 -5.1735 -5.1390 -5.0901 -5.0464 -4.8089 -4.7898 -4.6668 -4.6280 -4.4373 -4.4148 -4.3913 -4.3817 -4.3039 -4.2643 -4.2224 -4.1448 -3.7793 -3.7584 -3.7394 -3.7209 -3.6852 -3.6701 -3.4471 -3.4188 -3.3552 -3.3367 -3.1512 -3.1437 -2.8583 -2.8529 -2.5964 -2.5958 -1.4592 -1.4584 -1.3972 -1.3952 -1.3624 -1.3604 -1.3180 -1.3126 -1.1201 -1.1153 -0.9003 -0.8967 -0.6696 -0.6142 -0.3317 -0.3240 0.1198 0.1291 2.0960 2.1067 k =-0.4716 0.3512-0.4448 ( 53244 PWs) bands (ev): -20.2375 -20.2363 -20.0885 -20.0866 -19.8469 -19.8447 -19.7556 -19.7543 -13.8880 -13.8294 -13.8219 -13.7701 -12.8886 -12.8535 -12.8357 -12.7820 -11.7176 -11.6962 -11.6484 -11.6396 -8.9211 -8.8163 -8.7176 -8.7153 -7.9500 -7.9230 -6.9986 -6.9242 -6.6219 -6.6156 -6.3156 -6.3020 -6.1888 -6.1309 -6.0802 -6.0675 -5.6229 -5.4668 -5.2170 -5.1630 -5.0537 -5.0422 -4.8203 -4.8038 -4.6590 -4.5988 -4.4255 -4.4080 -4.4061 -4.4043 -4.3085 -4.2570 -4.2466 -4.1003 -3.7788 -3.7766 -3.7447 -3.7399 -3.6755 -3.6556 -3.4568 -3.4053 -3.3617 -3.3306 -3.1550 -3.1404 -2.8605 -2.8502 -2.5967 -2.5951 -1.4606 -1.4603 -1.3965 -1.3940 -1.3654 -1.3619 -1.3196 -1.3090 -1.1221 -1.1121 -0.9006 -0.8959 -0.6976 -0.5866 -0.3336 -0.3210 0.1141 0.1332 2.0910 2.1123 k =-0.4789-1.0531 0.1317 ( 53184 PWs) bands (ev): -20.1913 -20.1901 -20.1225 -20.1211 -19.8076 -19.8065 -19.7859 -19.7846 -13.9102 -13.9090 -13.7964 -13.7952 -12.8837 -12.8826 -12.8346 -12.8334 -11.6632 -11.6621 -11.6518 -11.6508 -8.8005 -8.8001 -8.7323 -8.7317 -7.8606 -7.8604 -6.9036 -6.9023 -6.5681 -6.5673 -6.2927 -6.2915 -6.2252 -6.2243 -6.1110 -6.1102 -5.6974 -5.6956 -5.3079 -5.3063 -5.2102 -5.2086 -5.0118 -5.0107 -4.6558 -4.6540 -4.5133 -4.5116 -4.4473 -4.4473 -4.3013 -4.3006 -4.2035 -4.2019 -3.8411 -3.8399 -3.7614 -3.7608 -3.6762 -3.6752 -3.2969 -3.2962 -3.2485 -3.2481 -3.0392 -3.0380 -2.6388 -2.6383 -2.5675 -2.5664 -1.4584 -1.4574 -1.4352 -1.4338 -1.3434 -1.3423 -1.3057 -1.3050 -1.1020 -1.1005 -0.7364 -0.7349 -0.5801 -0.5799 -0.1405 -0.1392 0.1719 0.1734 2.1036 2.1060 k =-0.4712-1.0530-0.4447 ( 53192 PWs) bands (ev): -20.1913 -20.1901 -20.1225 -20.1211 -19.8076 -19.8065 -19.7859 -19.7846 -13.9104 -13.9093 -13.7961 -13.7949 -12.8843 -12.8832 -12.8339 -12.8329 -11.6642 -11.6634 -11.6504 -11.6499 -8.7993 -8.7990 -8.7332 -8.7325 -7.8624 -7.8624 -6.8983 -6.8969 -6.5678 -6.5671 -6.2935 -6.2923 -6.2301 -6.2295 -6.1063 -6.1059 -5.6994 -5.6975 -5.3030 -5.3013 -5.2399 -5.2392 -4.9752 -4.9742 -4.6802 -4.6791 -4.4977 -4.4958 -4.4434 -4.4432 -4.3362 -4.3359 -4.1602 -4.1587 -3.8391 -3.8378 -3.7950 -3.7949 -3.6579 -3.6575 -3.3066 -3.3064 -3.2411 -3.2406 -3.0368 -3.0356 -2.6410 -2.6409 -2.5658 -2.5648 -1.4517 -1.4513 -1.4433 -1.4422 -1.3406 -1.3396 -1.3070 -1.3064 -1.1021 -1.1007 -0.7367 -0.7352 -0.5791 -0.5790 -0.1401 -0.1388 0.1701 0.1716 2.1031 2.1056 k =-0.1573 0.3511-0.1483 ( 53262 PWs) bands (ev): -20.2379 -20.2359 -20.0882 -20.0868 -19.8466 -19.8449 -19.7556 -19.7543 -13.8773 -13.8583 -13.8000 -13.7735 -12.8929 -12.8454 -12.8209 -12.8018 -11.7458 -11.6671 -11.6455 -11.6409 -8.9005 -8.8281 -8.7307 -8.7161 -7.9554 -7.9209 -6.9764 -6.9394 -6.6220 -6.6144 -6.3151 -6.3006 -6.1844 -6.1556 -6.0737 -6.0522 -5.5922 -5.5316 -5.1681 -5.1361 -5.1032 -5.0466 -4.8104 -4.7443 -4.6882 -4.6286 -4.4435 -4.4213 -4.4084 -4.3818 -4.2994 -4.2730 -4.1916 -4.1266 -3.8075 -3.7876 -3.7477 -3.7400 -3.7152 -3.6013 -3.4450 -3.4049 -3.3577 -3.3248 -3.1664 -3.1340 -2.8647 -2.8474 -2.6011 -2.5940 -1.4690 -1.4577 -1.3970 -1.3899 -1.3705 -1.3586 -1.3152 -1.3135 -1.1210 -1.1164 -0.9022 -0.8941 -0.6825 -0.5893 -0.3294 -0.3262 0.1204 0.1274 2.0976 2.1052 k =-0.1650 0.3511 0.4281 ( 53271 PWs) bands (ev): -20.2375 -20.2363 -20.0883 -20.0868 -19.8465 -19.8451 -19.7556 -19.7543 -13.8795 -13.8563 -13.7965 -13.7768 -12.8752 -12.8603 -12.8283 -12.7983 -11.7225 -11.6806 -11.6581 -11.6376 -8.8785 -8.8334 -8.7470 -8.7183 -7.9437 -7.9302 -6.9772 -6.9401 -6.6202 -6.6170 -6.3105 -6.3033 -6.1805 -6.1521 -6.0739 -6.0613 -5.5964 -5.5237 -5.1592 -5.1427 -5.0827 -5.0771 -4.7888 -4.7713 -4.6563 -4.6234 -4.4600 -4.4464 -4.3965 -4.3748 -4.2954 -4.2392 -4.2009 -4.1802 -3.8115 -3.7673 -3.7566 -3.7441 -3.6674 -3.6272 -3.4530 -3.4123 -3.3476 -3.3213 -3.1554 -3.1462 -2.8597 -2.8502 -2.5987 -2.5969 -1.4663 -1.4596 -1.3958 -1.3925 -1.3662 -1.3647 -1.3181 -1.3125 -1.1208 -1.1153 -0.9015 -0.8965 -0.6629 -0.6058 -0.3304 -0.3240 0.1178 0.1280 2.0953 2.1067 k =-0.1611 0.3511 0.1399 ( 53240 PWs) bands (ev): -20.2379 -20.2359 -20.0884 -20.0867 -19.8464 -19.8452 -19.7556 -19.7542 -13.8853 -13.8315 -13.8258 -13.7666 -12.8877 -12.8406 -12.8267 -12.8071 -11.7259 -11.6761 -11.6544 -11.6424 -8.8769 -8.8360 -8.7380 -8.7263 -7.9604 -7.9134 -6.9949 -6.9206 -6.6234 -6.6126 -6.3207 -6.2981 -6.1715 -6.1541 -6.0870 -6.0522 -5.6218 -5.4817 -5.2012 -5.1702 -5.0775 -4.9949 -4.8446 -4.7674 -4.6840 -4.5986 -4.4560 -4.4314 -4.3907 -4.3743 -4.2911 -4.2622 -4.2148 -4.1421 -3.8019 -3.7846 -3.7621 -3.7385 -3.6837 -3.6149 -3.4402 -3.4202 -3.3508 -3.3245 -3.1619 -3.1385 -2.8613 -2.8496 -2.6010 -2.5950 -1.4681 -1.4566 -1.3963 -1.3915 -1.3707 -1.3575 -1.3171 -1.3133 -1.1200 -1.1176 -0.9032 -0.8951 -0.6527 -0.6166 -0.3296 -0.3263 0.1159 0.1321 2.0966 2.1054 k = 0.4791 0.3509-0.1316 ( 53219 PWs) bands (ev): -20.2375 -20.2363 -20.0883 -20.0868 -19.8465 -19.8451 -19.7556 -19.7543 -13.8792 -13.8559 -13.7971 -13.7771 -12.8814 -12.8655 -12.8195 -12.7942 -11.7016 -11.6810 -11.6671 -11.6516 -8.8927 -8.8377 -8.7268 -8.7145 -7.9436 -7.9299 -6.9784 -6.9408 -6.6200 -6.6168 -6.3138 -6.3047 -6.1764 -6.1463 -6.0771 -6.0697 -5.5954 -5.5205 -5.1746 -5.1395 -5.0879 -5.0471 -4.8103 -4.7886 -4.6663 -4.6289 -4.4368 -4.4133 -4.3939 -4.3804 -4.3050 -4.2634 -4.2224 -4.1451 -3.7774 -3.7595 -3.7393 -3.7223 -3.6844 -3.6701 -3.4467 -3.4194 -3.3547 -3.3369 -3.1513 -3.1436 -2.8579 -2.8533 -2.5970 -2.5952 -1.4595 -1.4580 -1.3968 -1.3957 -1.3626 -1.3602 -1.3178 -1.3128 -1.1205 -1.1149 -0.8995 -0.8975 -0.6698 -0.6140 -0.3309 -0.3247 0.1191 0.1298 2.0956 2.1072 highest occupied, lowest unoccupied level (ev): 0.4637 2.0910 ! total energy = -693.89594358 Ry Harris-Foulkes estimate = -693.89594358 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -789.46149815 Ry hartree contribution = 464.62173934 Ry xc contribution = -174.37803642 Ry ewald contribution = -194.67814835 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00035130 -0.00022791 0.00007375 atom 3 type 3 force = -0.00029683 0.00012022 -0.00026254 atom 4 type 2 force = -0.00016613 -0.00010160 0.00014578 atom 5 type 4 force = 0.00007070 -0.00010793 -0.00008892 atom 6 type 2 force = 0.00006765 -0.00009732 -0.00003843 atom 7 type 4 force = -0.00004560 -0.00017837 -0.00005897 atom 8 type 4 force = -0.00013364 0.00022363 -0.00024703 atom 9 type 4 force = 0.00022189 0.00013824 0.00010840 atom 10 type 2 force = -0.00007541 -0.00002728 0.00009440 atom 11 type 2 force = -0.00009274 -0.00019280 0.00011447 atom 12 type 4 force = -0.00017588 0.00002998 -0.00016230 atom 13 type 4 force = -0.00015130 -0.00009784 0.00002954 atom 14 type 4 force = 0.00014058 0.00002671 0.00019081 atom 15 type 2 force = -0.00030856 0.00002137 -0.00022844 atom 16 type 3 force = 0.00035130 0.00022791 -0.00007375 atom 17 type 3 force = 0.00029683 -0.00012022 0.00026254 atom 18 type 2 force = 0.00016613 0.00010160 -0.00014578 atom 19 type 4 force = -0.00007070 0.00010793 0.00008892 atom 20 type 2 force = -0.00006765 0.00009732 0.00003843 atom 21 type 4 force = 0.00004560 0.00017837 0.00005897 atom 22 type 4 force = 0.00013364 -0.00022363 0.00024703 atom 23 type 4 force = -0.00022189 -0.00013824 -0.00010840 atom 24 type 2 force = 0.00007541 0.00002728 -0.00009440 atom 25 type 2 force = 0.00009274 0.00019280 -0.00011447 atom 26 type 4 force = 0.00017588 -0.00002998 0.00016230 atom 27 type 4 force = 0.00015130 0.00009784 -0.00002954 atom 28 type 4 force = -0.00014058 -0.00002671 -0.00019081 atom 29 type 2 force = 0.00030856 -0.00002137 0.00022844 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = 0.00022191 -0.00019087 0.00002062 atom 32 type 3 force = 0.00023357 0.00014632 -0.00006340 atom 33 type 2 force = 0.00014090 0.00003346 -0.00004771 atom 34 type 4 force = -0.00005249 -0.00022295 0.00001850 atom 35 type 2 force = -0.00008931 -0.00009459 0.00003489 atom 36 type 4 force = 0.00010070 -0.00020810 0.00010239 atom 37 type 4 force = 0.00007889 0.00031239 0.00035111 atom 38 type 4 force = -0.00018023 0.00010137 -0.00008193 atom 39 type 2 force = 0.00010330 -0.00002549 -0.00012861 atom 40 type 2 force = 0.00008327 -0.00009154 -0.00011103 atom 41 type 4 force = 0.00006836 0.00006936 0.00009804 atom 42 type 4 force = 0.00016472 -0.00007518 0.00003761 atom 43 type 4 force = -0.00002117 0.00004759 -0.00017912 atom 44 type 2 force = 0.00025095 0.00009335 0.00015691 atom 45 type 3 force = -0.00022191 0.00019087 -0.00002062 atom 46 type 3 force = -0.00023357 -0.00014632 0.00006340 atom 47 type 2 force = -0.00014090 -0.00003346 0.00004771 atom 48 type 4 force = 0.00005249 0.00022295 -0.00001850 atom 49 type 2 force = 0.00008931 0.00009459 -0.00003489 atom 50 type 4 force = -0.00010070 0.00020810 -0.00010239 atom 51 type 4 force = -0.00007889 -0.00031239 -0.00035111 atom 52 type 4 force = 0.00018023 -0.00010137 0.00008193 atom 53 type 2 force = -0.00010330 0.00002549 0.00012861 atom 54 type 2 force = -0.00008327 0.00009154 0.00011103 atom 55 type 4 force = -0.00006836 -0.00006936 -0.00009804 atom 56 type 4 force = -0.00016472 0.00007518 -0.00003761 atom 57 type 4 force = 0.00002117 -0.00004759 0.00017912 atom 58 type 2 force = -0.00025095 -0.00009335 -0.00015691 Total force = 0.001954 Total SCF correction = 0.000075 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.07 0.00000045 -0.00000007 -0.00000107 0.07 -0.01 -0.16 -0.00000007 0.00000132 -0.00000012 -0.01 0.19 -0.02 -0.00000107 -0.00000012 -0.00000032 -0.16 -0.02 -0.05 bfgs converged in 49 scf cycles and 48 bfgs steps (criteria: energy < 1.0E-04 Ry, force < 1.0E-03Ry/Bohr, cell < 2.0E-01kbar) End of BFGS Geometry Optimization Final enthalpy = -693.8959435776 Ry Begin final coordinates new unit-cell volume = 4257.35743 a.u.^3 ( 630.87527 Ang^3 ) density = 1.37797 g/cm^3 CELL_PARAMETERS (angstrom) 10.800656255 0.003132015 0.144326651 0.001466042 4.896566669 0.000493822 -0.311906955 0.000948891 11.924768690 ATOMIC_POSITIONS (angstrom) Cu 0.000000000 0.000000000 0.000000000 O 8.768212848 0.980086302 12.004078593 O 0.431785426 0.950991796 10.358712971 C 9.345526915 2.401712503 10.152088623 H 8.972240680 3.214086907 9.531238525 C 0.646969137 2.573142168 8.639034324 H 1.340664927 1.860279214 8.179890906 H 1.243665906 3.379432587 9.092167780 H 0.003501103 3.022805623 7.873888994 C 8.501081919 1.941847603 11.179821013 C 7.177202631 2.634125919 11.403133017 H 7.635611402 3.410466587 0.244093031 H 6.437046169 1.919363023 11.781283912 H 6.809906934 3.119129925 10.491093590 C -0.161845777 1.912973399 9.728981618 O 1.722002494 3.920561273 0.065510570 O 10.058429916 3.949655778 1.710876202 C 1.144688427 2.498935072 1.917500550 H 1.517974662 1.686560667 2.538350638 C 9.843246205 2.327505406 3.430554839 H 9.149550415 3.040368361 3.889698267 H 9.246549436 1.521214988 2.977421383 H 10.486714249 1.877841951 4.195700179 C 1.989133423 2.958799972 0.889768149 C 3.313012711 2.266521655 0.666456146 H 2.854603940 1.490180988 11.825496142 H 4.053169173 2.981284551 0.288305261 H 3.680308408 1.781517649 1.578495572 C 10.652061119 2.987674176 2.340607555 Cu 5.245107676 2.450323787 6.034794581 O 6.961204644 3.432583760 6.093998812 O 4.505531003 3.393927285 7.608450402 C 6.388096350 -0.049764833 7.952871023 H 6.761344927 0.762789903 8.573664238 C 4.285556455 0.125949466 9.320596690 H 3.591382241 4.311927516 9.780747417 H 3.691094604 0.931064371 8.862477236 H 4.927213918 0.578274387 10.085655506 C 7.231429303 4.389958635 6.922486586 C 8.554848383 0.183825050 6.699227903 H 8.411052691 0.961452063 5.933446535 H 9.295372439 4.364289232 6.321832568 H 8.922156266 0.667773711 7.611761961 C 5.097315730 4.359280402 8.234468086 O 3.529010708 1.468063815 5.975590351 O 5.984684339 1.506720289 4.461138771 C 4.102118991 4.950412408 4.116718139 H 3.728870415 4.137857672 3.495924925 C 6.204658898 4.774698109 2.748992483 H 6.898833101 0.588720059 2.288841745 H 6.799120738 3.969583203 3.207111926 H 5.563001424 4.322373187 1.983933667 C 3.258786039 0.510688940 5.147102588 C 1.935366959 4.716822524 5.370361260 H 2.079162651 3.939195512 6.136142628 H 1.194842903 0.536358342 5.747756605 H 1.568059076 4.232873863 4.457827212 C 5.392899623 0.541367173 3.835121088 End final coordinates Writing output data file acetil_acetonat.save/ A final scf calculation at the relaxed structure. The G-vectors are recalculated for the final unit cell Results may differ from those at the preceding step. Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 225 225 61 20451 20451 2895 Max 226 226 62 20458 20458 2899 Sum 5401 5401 1477 490887 490887 69527 bravais-lattice index = 0 lattice parameter (alat) = 19.4906 a.u. unit-cell volume = 4257.3574 (a.u.)^3 number of atoms/cell = 58 number of atomic types = 4 number of electrons = 178.00 (up: 90.00, down: 88.00) number of Kohn-Sham states= 90 kinetic-energy cutoff = 90.0000 Ry charge density cutoff = 360.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) celldm(1)= 19.490635 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.047184 0.000304 0.013993 ) a(2) = ( 0.000142 0.474750 0.000048 ) a(3) = ( -0.030241 0.000092 1.156173 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.954608 -0.000288 0.024969 ) b(2) = ( -0.000608 2.106374 -0.000184 ) b(3) = ( -0.011554 -0.000084 0.864620 ) PseudoPot. # 1 for Cu read from file: /home/jurel/PSEUDO/gipaw/Cu.pbe-tm-new-gipaw.UPF MD5 check sum: d8ccaf07c31a7b9ad4cbe34a21dda0e5 Pseudo is Norm-conserving, Zval = 11.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1599 points, 2 beta functions with: l(1) = 2 l(2) = 1 PseudoPot. # 2 for C read from file: /home/jurel/PSEUDO/gipaw/C.pbe-tm-new-gipaw-dc.UPF MD5 check sum: c9fa938d11269a3b0a4c160d8754c0f1 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1441 points, 1 beta functions with: l(1) = 0 PseudoPot. # 3 for O read from file: /home/jurel/PSEUDO/gipaw/O.pbe-tm-new-gipaw-dc.UPF MD5 check sum: cd70c9dcf1f7d755502eb127a1501eea Pseudo is Norm-conserving, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1469 points, 1 beta functions with: l(1) = 0 PseudoPot. # 4 for H read from file: /home/jurel/PSEUDO/gipaw/H.pbe-tm-new-gipaw-dc.UPF MD5 check sum: 0e5abdcbf773fd5bd1c97111569d22ab Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1261 points, 0 beta functions with: atomic species valence mass pseudopotential Cu 11.00 63.54600 Cu( 1.00) C 4.00 12.01070 C ( 1.00) O 6.00 15.99940 O ( 1.00) H 1.00 1.00790 H ( 1.00) Starting magnetic structure atomic species magnetization Cu 0.073 C 0.001 O 0.018 H 0.000 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) Cartesian axes site n. atom positions (alat units) 1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 O tau( 2) = ( 0.8501273 0.0950248 1.1638626 ) 3 O tau( 3) = ( 0.0418640 0.0922040 1.0043352 ) 4 C tau( 4) = ( 0.9061011 0.2328595 0.9843018 ) 5 H tau( 5) = ( 0.8699089 0.3116237 0.9241069 ) 6 C tau( 6) = ( 0.0627273 0.2494805 0.8376027 ) 7 H tau( 7) = ( 0.1299850 0.1803645 0.7930862 ) 8 H tau( 8) = ( 0.1205804 0.3276549 0.8815365 ) 9 H tau( 9) = ( 0.0003395 0.2930779 0.7634176 ) 10 C tau( 10) = ( 0.8242274 0.1882730 1.0839462 ) 11 C tau( 11) = ( 0.6958699 0.2553932 1.1055975 ) 12 H tau( 12) = ( 0.7403152 0.3306638 0.0236662 ) 13 H tau( 13) = ( 0.6241076 0.1860930 1.1422614 ) 14 H tau( 14) = ( 0.6602586 0.3024171 1.0171702 ) 15 C tau( 15) = ( -0.0156919 0.1854735 0.9432792 ) 16 O tau( 16) = ( 0.1669578 0.3801203 0.0063516 ) 17 O tau( 17) = ( 0.9752211 0.3829412 0.1658790 ) 18 C tau( 18) = ( 0.1109839 0.2422857 0.1859124 ) 19 H tau( 19) = ( 0.1471761 0.1635215 0.2461073 ) 20 C tau( 20) = ( 0.9543578 0.2256647 0.3326115 ) 21 H tau( 21) = ( 0.8871001 0.2947807 0.3771280 ) 22 H tau( 22) = ( 0.8965047 0.1474903 0.2886777 ) 23 H tau( 23) = ( 1.0167456 0.1820673 0.4067966 ) 24 C tau( 24) = ( 0.1928576 0.2868722 0.0862680 ) 25 C tau( 25) = ( 0.3212151 0.2197520 0.0646167 ) 26 H tau( 26) = ( 0.2767698 0.1444814 1.1465480 ) 27 H tau( 27) = ( 0.3929774 0.2890522 0.0279528 ) 28 H tau( 28) = ( 0.3568265 0.1727281 0.1530440 ) 29 C tau( 29) = ( 1.0327769 0.2896717 0.2269350 ) 30 Cu tau( 30) = ( 0.5085425 0.2375726 0.5851071 ) 31 O tau( 31) = ( 0.6749277 0.3328082 0.5908473 ) 32 O tau( 32) = ( 0.4368364 0.3290602 0.7376818 ) 33 C tau( 33) = ( 0.6193617 -0.0048250 0.7710753 ) 34 H tau( 34) = ( 0.6555502 0.0739567 0.8312647 ) 35 C tau( 35) = ( 0.4155087 0.0122115 0.9036840 ) 36 H tau( 36) = ( 0.3482046 0.4180655 0.9482982 ) 37 H tau( 37) = ( 0.3578723 0.0902719 0.8592667 ) 38 H tau( 38) = ( 0.4777210 0.0560669 0.9778607 ) 39 C tau( 39) = ( 0.7011275 0.4256310 0.6711738 ) 40 C tau( 40) = ( 0.8294404 0.0178229 0.6495276 ) 41 H tau( 41) = ( 0.8154986 0.0932182 0.5752808 ) 42 H tau( 42) = ( 0.9012384 0.4231423 0.6129370 ) 43 H tau( 43) = ( 0.8650530 0.0647444 0.7380029 ) 44 C tau( 44) = ( 0.4942133 0.4226566 0.7983777 ) 45 O tau( 45) = ( 0.3421573 0.1423370 0.5793669 ) 46 O tau( 46) = ( 0.5802486 0.1460850 0.4325324 ) 47 C tau( 47) = ( 0.3977234 0.4799702 0.3991389 ) 48 H tau( 48) = ( 0.3615348 0.4011884 0.3389495 ) 49 C tau( 49) = ( 0.6015764 0.4629337 0.2665302 ) 50 H tau( 50) = ( 0.6688805 0.0570797 0.2219160 ) 51 H tau( 51) = ( 0.6592128 0.3848733 0.3109474 ) 52 H tau( 52) = ( 0.5393641 0.4190783 0.1923535 ) 53 C tau( 53) = ( 0.3159575 0.0495141 0.4990404 ) 54 C tau( 54) = ( 0.1876447 0.4573223 0.5206866 ) 55 H tau( 55) = ( 0.2015865 0.3819270 0.5949334 ) 56 H tau( 56) = ( 0.1158467 0.0520029 0.5572772 ) 57 H tau( 57) = ( 0.1520321 0.4104008 0.4322113 ) 58 C tau( 58) = ( 0.5228718 0.0524886 0.3718364 ) number of k points= 14 cart. coord. in units 2pi/alat k( 1) = ( 0.1570744 0.3510003 0.1482343), wk = 0.0740741 k( 2) = ( 0.1647769 0.3510562 -0.4281792), wk = 0.0740741 k( 3) = ( 0.1609256 0.3510282 -0.1399725), wk = 0.0740741 k( 4) = ( 0.1574800 -1.0532490 0.1483566), wk = 0.0740741 k( 5) = ( 0.1651824 -1.0531932 -0.4280569), wk = 0.0740741 k( 6) = ( 0.1613312 -1.0532211 -0.1398501), wk = 0.0740741 k( 7) = ( -0.4793312 0.3511926 0.1315883), wk = 0.0740741 k( 8) = ( -0.4716287 0.3512484 -0.4448252), wk = 0.0740741 k( 9) = ( -0.4789256 -1.0530568 0.1317106), wk = 0.0740741 k( 10) = ( -0.4712232 -1.0530010 -0.4447028), wk = 0.0370370 k( 11) = ( -0.1572772 0.3511244 -0.1482955), wk = 0.0740741 k( 12) = ( -0.1649796 0.3510685 0.4281180), wk = 0.0740741 k( 13) = ( -0.1611284 0.3510964 0.1399113), wk = 0.0740741 k( 14) = ( 0.4791284 0.3509321 -0.1316495), wk = 0.0740741 Dense grid: 490887 G-vectors FFT dimensions: ( 125, 60, 144) Estimated max dynamical RAM per process > 164.99 MB Estimated total dynamical RAM > 3.87 GB Generating pointlists ... Initial potential from superposition of free atoms starting charge 163.99844, renormalised to 178.00000 Starting wfcs are 298 randomized atomic wfcs total cpu time spent up to now is 16482.2 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 20.0 total cpu time spent up to now is 16631.5 secs total energy = -283.02424482 Ry Harris-Foulkes estimate = -754.82690505 Ry estimated scf accuracy < 544.33778114 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 12.1 total cpu time spent up to now is 16752.0 secs total energy = -546.38666779 Ry Harris-Foulkes estimate = -1385.35980901 Ry estimated scf accuracy < 2180.28622384 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.9 total cpu time spent up to now is 16827.0 secs total energy = -691.11433525 Ry Harris-Foulkes estimate = -771.70852308 Ry estimated scf accuracy < 354.78059566 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.01 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 16876.0 secs total energy = -704.09893468 Ry Harris-Foulkes estimate = -715.03181762 Ry estimated scf accuracy < 69.06576470 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 16900.4 secs total energy = -700.47934890 Ry Harris-Foulkes estimate = -705.09226262 Ry estimated scf accuracy < 44.97584033 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.31 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 16923.9 secs total energy = -698.11208630 Ry Harris-Foulkes estimate = -701.35323030 Ry estimated scf accuracy < 28.26807982 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.45 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 16944.3 secs total energy = -693.73234812 Ry Harris-Foulkes estimate = -698.34485177 Ry estimated scf accuracy < 20.89372074 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.38 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 16969.6 secs total energy = -695.04659725 Ry Harris-Foulkes estimate = -695.25355018 Ry estimated scf accuracy < 5.74977710 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.15 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.23E-03, avg # of iterations = 2.1 total cpu time spent up to now is 16991.5 secs total energy = -694.37984610 Ry Harris-Foulkes estimate = -695.16095849 Ry estimated scf accuracy < 5.26632787 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.07 Bohr mag/cell iteration # 10 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.96E-03, avg # of iterations = 1.0 negative rho (up, down): 3.195E-05 3.748E-05 total cpu time spent up to now is 17011.9 secs total energy = -693.05171190 Ry Harris-Foulkes estimate = -694.51262671 Ry estimated scf accuracy < 3.03125173 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.11 Bohr mag/cell iteration # 11 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.70E-03, avg # of iterations = 4.9 negative rho (up, down): 8.149E-06 1.047E-05 total cpu time spent up to now is 17046.1 secs total energy = -693.79995515 Ry Harris-Foulkes estimate = -694.17787414 Ry estimated scf accuracy < 3.50087940 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.27 Bohr mag/cell iteration # 12 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.70E-03, avg # of iterations = 4.6 negative rho (up, down): 3.521E-06 4.229E-06 total cpu time spent up to now is 17072.0 secs total energy = -693.86371089 Ry Harris-Foulkes estimate = -693.95244775 Ry estimated scf accuracy < 0.89378698 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.20 Bohr mag/cell iteration # 13 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.02E-04, avg # of iterations = 4.3 negative rho (up, down): 2.463E-06 2.590E-06 total cpu time spent up to now is 17098.2 secs total energy = -693.87283123 Ry Harris-Foulkes estimate = -693.92277436 Ry estimated scf accuracy < 0.58403848 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.21 Bohr mag/cell iteration # 14 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.28E-04, avg # of iterations = 2.4 total cpu time spent up to now is 17120.6 secs total energy = -693.90848952 Ry Harris-Foulkes estimate = -693.95171146 Ry estimated scf accuracy < 0.29282446 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.31 Bohr mag/cell iteration # 15 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.65E-04, avg # of iterations = 2.7 total cpu time spent up to now is 17145.1 secs total energy = -693.91812485 Ry Harris-Foulkes estimate = -693.93325660 Ry estimated scf accuracy < 0.11906426 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.47 Bohr mag/cell iteration # 16 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.69E-05, avg # of iterations = 1.0 total cpu time spent up to now is 17165.6 secs total energy = -693.88664317 Ry Harris-Foulkes estimate = -693.92184309 Ry estimated scf accuracy < 0.08121134 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.46 Bohr mag/cell iteration # 17 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.56E-05, avg # of iterations = 3.9 total cpu time spent up to now is 17197.8 secs total energy = -693.90043997 Ry Harris-Foulkes estimate = -693.90172050 Ry estimated scf accuracy < 0.02853122 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.50 Bohr mag/cell iteration # 18 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.60E-05, avg # of iterations = 3.0 total cpu time spent up to now is 17222.3 secs total energy = -693.89609430 Ry Harris-Foulkes estimate = -693.90305243 Ry estimated scf accuracy < 0.01779173 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.46 Bohr mag/cell iteration # 19 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 4.0 total cpu time spent up to now is 17258.5 secs total energy = -693.90075945 Ry Harris-Foulkes estimate = -693.90533953 Ry estimated scf accuracy < 0.01549731 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 20 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.71E-06, avg # of iterations = 4.0 total cpu time spent up to now is 17286.7 secs total energy = -693.90162443 Ry Harris-Foulkes estimate = -693.90286175 Ry estimated scf accuracy < 0.00401193 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 21 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.25E-06, avg # of iterations = 3.7 total cpu time spent up to now is 17313.6 secs total energy = -693.90199830 Ry Harris-Foulkes estimate = -693.90220187 Ry estimated scf accuracy < 0.00088808 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 22 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.99E-07, avg # of iterations = 4.1 total cpu time spent up to now is 17343.3 secs total energy = -693.90189758 Ry Harris-Foulkes estimate = -693.90212070 Ry estimated scf accuracy < 0.00040488 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 23 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.27E-07, avg # of iterations = 4.4 total cpu time spent up to now is 17381.2 secs total energy = -693.90200151 Ry Harris-Foulkes estimate = -693.90220072 Ry estimated scf accuracy < 0.00055528 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 24 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.27E-07, avg # of iterations = 4.0 total cpu time spent up to now is 17411.4 secs total energy = -693.90209233 Ry Harris-Foulkes estimate = -693.90209930 Ry estimated scf accuracy < 0.00005103 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 25 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.87E-08, avg # of iterations = 4.0 total cpu time spent up to now is 17444.5 secs total energy = -693.90210168 Ry Harris-Foulkes estimate = -693.90210400 Ry estimated scf accuracy < 0.00000981 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 26 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.51E-09, avg # of iterations = 3.9 total cpu time spent up to now is 17480.0 secs total energy = -693.90210411 Ry Harris-Foulkes estimate = -693.90210509 Ry estimated scf accuracy < 0.00000280 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 27 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.58E-09, avg # of iterations = 3.6 total cpu time spent up to now is 17512.1 secs total energy = -693.90210480 Ry Harris-Foulkes estimate = -693.90210482 Ry estimated scf accuracy < 0.00000033 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 28 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.83E-10, avg # of iterations = 3.6 total cpu time spent up to now is 17547.1 secs total energy = -693.90210493 Ry Harris-Foulkes estimate = -693.90210490 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 29 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.44E-11, avg # of iterations = 3.9 total cpu time spent up to now is 17584.7 secs total energy = -693.90210498 Ry Harris-Foulkes estimate = -693.90210497 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 30 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.29E-12, avg # of iterations = 4.4 total cpu time spent up to now is 17626.5 secs total energy = -693.90210499 Ry Harris-Foulkes estimate = -693.90210499 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 31 ecut= 90.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.83E-12, avg # of iterations = 4.4 Magnetic moment per site: atom: 1 charge: 8.4001 magn: 0.6218 constr: 0.0000 atom: 2 charge: 3.2644 magn: 0.0612 constr: 0.0000 atom: 3 charge: 3.2647 magn: 0.0615 constr: 0.0000 atom: 4 charge: 0.5779 magn: 0.0013 constr: 0.0000 atom: 5 charge: 0.3719 magn: -0.0002 constr: 0.0000 atom: 6 charge: 0.5723 magn: 0.0023 constr: 0.0000 atom: 7 charge: 0.3680 magn: -0.0001 constr: 0.0000 atom: 8 charge: 0.3614 magn: -0.0002 constr: 0.0000 atom: 9 charge: 0.3704 magn: 0.0003 constr: 0.0000 atom: 10 charge: 0.5496 magn: -0.0009 constr: 0.0000 atom: 11 charge: 0.5731 magn: 0.0023 constr: 0.0000 atom: 12 charge: 0.3621 magn: -0.0002 constr: 0.0000 atom: 13 charge: 0.3697 magn: -0.0001 constr: 0.0000 atom: 14 charge: 0.3696 magn: 0.0003 constr: 0.0000 atom: 15 charge: 0.5491 magn: -0.0009 constr: 0.0000 atom: 16 charge: 3.2644 magn: 0.0612 constr: 0.0000 atom: 17 charge: 3.2647 magn: 0.0615 constr: 0.0000 atom: 18 charge: 0.5779 magn: 0.0013 constr: 0.0000 atom: 19 charge: 0.3719 magn: -0.0002 constr: 0.0000 atom: 20 charge: 0.5723 magn: 0.0023 constr: 0.0000 atom: 21 charge: 0.3680 magn: -0.0001 constr: 0.0000 atom: 22 charge: 0.3614 magn: -0.0002 constr: 0.0000 atom: 23 charge: 0.3704 magn: 0.0003 constr: 0.0000 atom: 24 charge: 0.5496 magn: -0.0009 constr: 0.0000 atom: 25 charge: 0.5731 magn: 0.0023 constr: 0.0000 atom: 26 charge: 0.3621 magn: -0.0002 constr: 0.0000 atom: 27 charge: 0.3697 magn: -0.0001 constr: 0.0000 atom: 28 charge: 0.3696 magn: 0.0003 constr: 0.0000 atom: 29 charge: 0.5491 magn: -0.0009 constr: 0.0000 atom: 30 charge: 8.3988 magn: 0.6218 constr: 0.0000 atom: 31 charge: 3.2630 magn: 0.0611 constr: 0.0000 atom: 32 charge: 3.2642 magn: 0.0616 constr: 0.0000 atom: 33 charge: 0.5782 magn: 0.0013 constr: 0.0000 atom: 34 charge: 0.3718 magn: -0.0002 constr: 0.0000 atom: 35 charge: 0.5727 magn: 0.0023 constr: 0.0000 atom: 36 charge: 0.3684 magn: -0.0001 constr: 0.0000 atom: 37 charge: 0.3614 magn: -0.0002 constr: 0.0000 atom: 38 charge: 0.3709 magn: 0.0003 constr: 0.0000 atom: 39 charge: 0.5495 magn: -0.0009 constr: 0.0000 atom: 40 charge: 0.5716 magn: 0.0023 constr: 0.0000 atom: 41 charge: 0.3617 magn: -0.0002 constr: 0.0000 atom: 42 charge: 0.3697 magn: -0.0001 constr: 0.0000 atom: 43 charge: 0.3701 magn: 0.0003 constr: 0.0000 atom: 44 charge: 0.5493 magn: -0.0009 constr: 0.0000 atom: 45 charge: 3.2630 magn: 0.0611 constr: 0.0000 atom: 46 charge: 3.2642 magn: 0.0616 constr: 0.0000 atom: 47 charge: 0.5782 magn: 0.0013 constr: 0.0000 atom: 48 charge: 0.3718 magn: -0.0002 constr: 0.0000 atom: 49 charge: 0.5727 magn: 0.0023 constr: 0.0000 atom: 50 charge: 0.3684 magn: -0.0001 constr: 0.0000 atom: 51 charge: 0.3614 magn: -0.0002 constr: 0.0000 atom: 52 charge: 0.3709 magn: 0.0003 constr: 0.0000 atom: 53 charge: 0.5495 magn: -0.0009 constr: 0.0000 atom: 54 charge: 0.5716 magn: 0.0023 constr: 0.0000 atom: 55 charge: 0.3617 magn: -0.0002 constr: 0.0000 atom: 56 charge: 0.3697 magn: -0.0001 constr: 0.0000 atom: 57 charge: 0.3701 magn: 0.0003 constr: 0.0000 atom: 58 charge: 0.5493 magn: -0.0009 constr: 0.0000 total cpu time spent up to now is 17664.0 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1571 0.3510 0.1482 ( 61388 PWs) bands (ev): -20.3528 -20.3511 -20.2014 -20.2005 -19.9665 -19.9651 -19.8811 -19.8803 -13.9057 -13.8868 -13.8279 -13.8014 -12.9235 -12.8739 -12.8546 -12.8335 -11.7611 -11.6828 -11.6610 -11.6569 -8.9219 -8.8511 -8.7651 -8.7524 -8.0646 -8.0311 -7.0527 -7.0166 -6.7329 -6.7225 -6.6986 -6.6922 -6.2277 -6.2018 -6.1111 -6.0871 -5.6093 -5.5474 -5.1901 -5.1537 -5.1140 -5.0659 -4.8279 -4.7646 -4.7367 -4.6632 -4.5309 -4.5080 -4.4628 -4.4333 -4.3257 -4.2930 -4.2106 -4.1422 -3.9537 -3.8763 -3.8320 -3.7901 -3.7789 -3.6402 -3.5076 -3.4773 -3.3947 -3.3643 -3.2904 -3.2713 -2.9159 -2.9029 -2.8707 -2.8631 -2.7289 -2.7026 -1.8367 -1.8333 -1.7618 -1.7566 -1.6209 -1.6151 -1.5733 -1.5630 -1.2073 -1.1917 -0.8936 -0.7965 -0.4423 -0.4382 0.0054 0.0129 0.4450 0.4511 k = 0.1648 0.3511-0.4282 ( 61352 PWs) bands (ev): -20.3523 -20.3516 -20.2015 -20.2004 -19.9663 -19.9653 -19.8811 -19.8804 -13.9077 -13.8850 -13.8245 -13.8048 -12.9049 -12.8913 -12.8599 -12.8305 -11.7378 -11.6968 -11.6733 -11.6534 -8.8991 -8.8541 -8.7839 -8.7552 -8.0530 -8.0403 -7.0531 -7.0177 -6.7301 -6.7266 -6.6977 -6.6916 -6.2268 -6.1968 -6.1110 -6.0948 -5.6120 -5.5416 -5.1729 -5.1623 -5.1023 -5.0929 -4.8116 -4.7860 -4.6982 -4.6556 -4.5450 -4.5344 -4.4619 -4.4352 -4.3156 -4.2564 -4.2119 -4.1950 -3.9547 -3.9035 -3.8159 -3.8010 -3.7051 -3.6784 -3.5107 -3.4678 -3.3915 -3.3711 -3.2825 -3.2795 -2.9121 -2.9007 -2.8738 -2.8715 -2.7209 -2.7033 -1.8367 -1.8350 -1.7614 -1.7578 -1.6253 -1.6151 -1.5716 -1.5625 -1.2020 -1.1983 -0.8726 -0.8141 -0.4428 -0.4343 0.0029 0.0126 0.4417 0.4529 k = 0.1609 0.3510-0.1400 ( 61373 PWs) bands (ev): -20.3527 -20.3511 -20.2015 -20.2003 -19.9661 -19.9655 -19.8811 -19.8803 -13.9137 -13.8601 -13.8536 -13.7945 -12.9182 -12.8714 -12.8562 -12.8408 -11.7415 -11.6916 -11.6705 -11.6578 -8.8985 -8.8559 -8.7744 -8.7635 -8.0694 -8.0239 -7.0701 -6.9989 -6.7335 -6.7212 -6.7020 -6.6897 -6.2208 -6.2018 -6.1216 -6.0849 -5.6378 -5.4985 -5.2182 -5.1935 -5.0898 -5.0123 -4.8608 -4.7895 -4.7313 -4.6294 -4.5329 -4.5279 -4.4446 -4.4392 -4.3098 -4.2820 -4.2320 -4.1536 -3.9555 -3.8968 -3.8236 -3.7937 -3.7492 -3.6443 -3.5044 -3.4850 -3.3898 -3.3672 -3.2906 -3.2703 -2.9153 -2.9029 -2.8721 -2.8673 -2.7230 -2.7050 -1.8375 -1.8327 -1.7630 -1.7553 -1.6180 -1.6156 -1.5743 -1.5645 -1.2068 -1.1947 -0.8630 -0.8238 -0.4423 -0.4386 0.0014 0.0183 0.4424 0.4520 k = 0.1575-1.0532 0.1484 ( 61410 PWs) bands (ev): -20.3072 -20.3067 -20.2349 -20.2340 -19.9280 -19.9275 -19.9109 -19.9102 -13.9365 -13.9353 -13.8255 -13.8242 -12.9194 -12.9181 -12.8602 -12.8589 -11.6905 -11.6892 -11.6563 -11.6549 -8.8390 -8.8388 -8.7492 -8.7485 -7.9703 -7.9701 -6.9874 -6.9862 -6.7183 -6.7171 -6.6518 -6.6510 -6.2672 -6.2664 -6.1473 -6.1465 -5.7123 -5.7106 -5.3181 -5.3156 -5.2390 -5.2383 -5.0098 -5.0090 -4.7343 -4.7335 -4.5734 -4.5725 -4.5114 -4.5101 -4.3651 -4.3641 -4.1624 -4.1609 -3.8989 -3.8986 -3.8786 -3.8775 -3.7212 -3.7207 -3.3623 -3.3615 -3.3191 -3.3187 -3.1400 -3.1389 -2.8499 -2.8482 -2.7579 -2.7567 -2.6507 -2.6499 -1.8845 -1.8826 -1.7465 -1.7443 -1.6048 -1.6028 -1.5264 -1.5252 -1.1244 -1.1226 -0.7938 -0.7935 -0.1728 -0.1713 0.0211 0.0230 0.4585 0.4609 k = 0.1652-1.0532-0.4281 ( 61420 PWs) bands (ev): -20.3072 -20.3067 -20.2349 -20.2340 -19.9280 -19.9275 -19.9109 -19.9102 -13.9367 -13.9355 -13.8253 -13.8241 -12.9178 -12.9166 -12.8619 -12.8606 -11.6890 -11.6876 -11.6578 -11.6564 -8.8374 -8.8372 -8.7508 -8.7500 -7.9721 -7.9719 -6.9823 -6.9810 -6.7187 -6.7175 -6.6514 -6.6506 -6.2589 -6.2581 -6.1605 -6.1598 -5.7047 -5.7030 -5.3233 -5.3205 -5.2620 -5.2613 -5.0007 -4.9998 -4.7235 -4.7224 -4.5836 -4.5824 -4.4940 -4.4924 -4.3235 -4.3219 -4.2121 -4.2104 -3.9065 -3.9061 -3.8801 -3.8794 -3.7076 -3.7068 -3.3652 -3.3641 -3.3239 -3.3231 -3.1389 -3.1374 -2.8509 -2.8493 -2.7292 -2.7273 -2.6744 -2.6738 -1.8855 -1.8836 -1.7465 -1.7443 -1.6053 -1.6032 -1.5251 -1.5239 -1.1240 -1.1222 -0.7948 -0.7945 -0.1709 -0.1693 0.0165 0.0186 0.4607 0.4631 k = 0.1613-1.0532-0.1399 ( 61448 PWs) bands (ev): -20.3072 -20.3067 -20.2349 -20.2340 -19.9280 -19.9275 -19.9109 -19.9102 -13.9365 -13.9353 -13.8255 -13.8243 -12.9184 -12.9171 -12.8613 -12.8600 -11.6896 -11.6882 -11.6572 -11.6558 -8.8385 -8.8383 -8.7498 -8.7490 -7.9704 -7.9703 -6.9864 -6.9853 -6.7184 -6.7172 -6.6517 -6.6509 -6.2609 -6.2599 -6.1558 -6.1548 -5.7182 -5.7166 -5.3085 -5.3060 -5.2371 -5.2365 -5.0086 -5.0078 -4.7496 -4.7486 -4.5678 -4.5664 -4.5082 -4.5074 -4.3349 -4.3336 -4.2049 -4.2034 -3.8866 -3.8864 -3.8725 -3.8716 -3.7265 -3.7255 -3.3544 -3.3534 -3.3318 -3.3310 -3.1396 -3.1387 -2.8499 -2.8482 -2.7368 -2.7354 -2.6685 -2.6679 -1.8831 -1.8812 -1.7465 -1.7442 -1.6058 -1.6037 -1.5264 -1.5252 -1.1242 -1.1224 -0.7936 -0.7934 -0.1748 -0.1734 0.0226 0.0244 0.4591 0.4614 k =-0.4793 0.3512 0.1316 ( 61364 PWs) bands (ev): -20.3522 -20.3516 -20.2015 -20.2004 -19.9663 -19.9653 -19.8810 -19.8804 -13.9075 -13.8844 -13.8250 -13.8052 -12.9112 -12.8961 -12.8518 -12.8261 -11.7175 -11.6963 -11.6831 -11.6671 -8.9143 -8.8581 -8.7647 -8.7500 -8.0527 -8.0400 -7.0542 -7.0188 -6.7284 -6.7268 -6.6996 -6.6935 -6.2216 -6.1920 -6.1122 -6.1044 -5.6114 -5.5388 -5.1878 -5.1577 -5.1118 -5.0642 -4.8382 -4.8060 -4.7073 -4.6663 -4.5224 -4.5029 -4.4467 -4.4389 -4.3242 -4.2837 -4.2377 -4.1585 -3.9066 -3.8816 -3.8151 -3.8049 -3.7328 -3.7042 -3.5067 -3.4767 -3.3946 -3.3761 -3.2788 -3.2748 -2.9129 -2.9077 -2.8701 -2.8669 -2.7172 -2.6975 -1.8360 -1.8339 -1.7616 -1.7581 -1.6182 -1.6156 -1.5691 -1.5670 -1.2024 -1.1975 -0.8801 -0.8220 -0.4451 -0.4360 0.0041 0.0143 0.4453 0.4556 k =-0.4716 0.3512-0.4448 ( 61353 PWs) bands (ev): -20.3523 -20.3516 -20.2017 -20.2002 -19.9667 -19.9649 -19.8810 -19.8804 -13.9162 -13.8581 -13.8497 -13.7980 -12.9172 -12.8866 -12.8664 -12.8140 -11.7333 -11.7113 -11.6644 -11.6553 -8.9426 -8.8374 -8.7536 -8.7519 -8.0590 -8.0334 -7.0737 -7.0027 -6.7290 -6.7259 -6.7025 -6.6905 -6.2363 -6.1769 -6.1154 -6.1004 -5.6390 -5.4846 -5.2318 -5.1848 -5.0679 -5.0635 -4.8463 -4.8279 -4.6960 -4.6279 -4.5133 -4.5121 -4.4584 -4.4541 -4.3329 -4.2718 -4.2613 -4.1164 -3.9077 -3.8809 -3.8149 -3.8121 -3.7554 -3.6902 -3.5166 -3.4620 -3.4035 -3.3719 -3.2774 -3.2758 -2.9073 -2.9033 -2.8736 -2.8708 -2.7267 -2.6879 -1.8375 -1.8340 -1.7630 -1.7569 -1.6239 -1.6187 -1.5661 -1.5630 -1.2026 -1.1945 -0.9110 -0.7941 -0.4463 -0.4315 -0.0019 0.0178 0.4404 0.4606 k =-0.4789-1.0531 0.1317 ( 61418 PWs) bands (ev): -20.3072 -20.3067 -20.2349 -20.2340 -19.9280 -19.9275 -19.9110 -19.9102 -13.9379 -13.9367 -13.8240 -13.8228 -12.9117 -12.9104 -12.8683 -12.8671 -11.6788 -11.6775 -11.6676 -11.6665 -8.8201 -8.8198 -8.7691 -8.7684 -7.9733 -7.9731 -6.9823 -6.9811 -6.7163 -6.7151 -6.6516 -6.6508 -6.2701 -6.2691 -6.1439 -6.1430 -5.7104 -5.7086 -5.3240 -5.3225 -5.2303 -5.2289 -5.0361 -5.0350 -4.6876 -4.6859 -4.6081 -4.6065 -4.5114 -4.5108 -4.3186 -4.3175 -4.2154 -4.2138 -3.9083 -3.9075 -3.8791 -3.8785 -3.7119 -3.7107 -3.3456 -3.3443 -3.3082 -3.3074 -3.1537 -3.1528 -2.8503 -2.8486 -2.7386 -2.7369 -2.6767 -2.6764 -1.8829 -1.8811 -1.7458 -1.7435 -1.6067 -1.6046 -1.5271 -1.5258 -1.1237 -1.1219 -0.7862 -0.7860 -0.1721 -0.1705 0.0227 0.0245 0.4540 0.4564 k =-0.4712-1.0530-0.4447 ( 61408 PWs) bands (ev): -20.3072 -20.3067 -20.2349 -20.2340 -19.9280 -19.9275 -19.9109 -19.9102 -13.9382 -13.9370 -13.8237 -13.8225 -12.9123 -12.9112 -12.8675 -12.8665 -11.6797 -11.6789 -11.6663 -11.6656 -8.8191 -8.8188 -8.7699 -8.7692 -7.9751 -7.9751 -6.9775 -6.9762 -6.7167 -6.7155 -6.6512 -6.6505 -6.2738 -6.2730 -6.1403 -6.1398 -5.7124 -5.7105 -5.3184 -5.3167 -5.2602 -5.2595 -5.0022 -5.0012 -4.7143 -4.7129 -4.5961 -4.5943 -4.4994 -4.4989 -4.3505 -4.3499 -4.1720 -4.1706 -3.9394 -3.9389 -3.8758 -3.8746 -3.7019 -3.7015 -3.3559 -3.3552 -3.2985 -3.2983 -3.1482 -3.1471 -2.8509 -2.8493 -2.7571 -2.7555 -2.6604 -2.6604 -1.8842 -1.8824 -1.7465 -1.7443 -1.6090 -1.6070 -1.5237 -1.5225 -1.1242 -1.1224 -0.7859 -0.7857 -0.1723 -0.1708 0.0209 0.0227 0.4546 0.4569 k =-0.1573 0.3511-0.1483 ( 61387 PWs) bands (ev): -20.3528 -20.3511 -20.2014 -20.2005 -19.9665 -19.9651 -19.8811 -19.8803 -13.9059 -13.8865 -13.8280 -13.8015 -12.9234 -12.8748 -12.8538 -12.8335 -11.7611 -11.6827 -11.6614 -11.6568 -8.9217 -8.8513 -8.7656 -8.7519 -8.0645 -8.0311 -7.0525 -7.0169 -6.7327 -6.7228 -6.6984 -6.6924 -6.2284 -6.2010 -6.1110 -6.0872 -5.6086 -5.5483 -5.1878 -5.1543 -5.1151 -5.0661 -4.8280 -4.7643 -4.7373 -4.6624 -4.5324 -4.5059 -4.4629 -4.4345 -4.3260 -4.2920 -4.2116 -4.1418 -3.9532 -3.8758 -3.8320 -3.7910 -3.7787 -3.6404 -3.5076 -3.4772 -3.3951 -3.3644 -3.2904 -3.2713 -2.9154 -2.9028 -2.8723 -2.8621 -2.7293 -2.7018 -1.8372 -1.8328 -1.7614 -1.7570 -1.6195 -1.6167 -1.5730 -1.5631 -1.2075 -1.1916 -0.8938 -0.7964 -0.4422 -0.4384 0.0053 0.0131 0.4428 0.4534 k =-0.1650 0.3511 0.4281 ( 61354 PWs) bands (ev): -20.3523 -20.3516 -20.2014 -20.2004 -19.9663 -19.9653 -19.8811 -19.8804 -13.9079 -13.8847 -13.8246 -13.8048 -12.9044 -12.8920 -12.8599 -12.8302 -11.7379 -11.6964 -11.6737 -11.6533 -8.8989 -8.8543 -8.7844 -8.7547 -8.0530 -8.0402 -7.0532 -7.0177 -6.7292 -6.7275 -6.6977 -6.6916 -6.2273 -6.1963 -6.1100 -6.0957 -5.6128 -5.5407 -5.1729 -5.1630 -5.1017 -5.0923 -4.8116 -4.7859 -4.6973 -4.6572 -4.5466 -4.5346 -4.4600 -4.4355 -4.3152 -4.2557 -4.2136 -4.1946 -3.9542 -3.9030 -3.8173 -3.7999 -3.7049 -3.6791 -3.5112 -3.4672 -3.3918 -3.3712 -3.2825 -3.2794 -2.9118 -2.9008 -2.8735 -2.8720 -2.7216 -2.7022 -1.8377 -1.8340 -1.7614 -1.7577 -1.6236 -1.6172 -1.5705 -1.5632 -1.2031 -1.1971 -0.8728 -0.8139 -0.4423 -0.4348 0.0020 0.0135 0.4405 0.4540 k =-0.1611 0.3511 0.1399 ( 61368 PWs) bands (ev): -20.3527 -20.3511 -20.2015 -20.2003 -19.9661 -19.9655 -19.8812 -19.8803 -13.9138 -13.8601 -13.8535 -13.7945 -12.9181 -12.8717 -12.8562 -12.8405 -11.7414 -11.6919 -11.6699 -11.6582 -8.8982 -8.8563 -8.7746 -8.7632 -8.0692 -8.0240 -7.0701 -6.9990 -6.7332 -6.7214 -6.7020 -6.6897 -6.2212 -6.2014 -6.1214 -6.0852 -5.6379 -5.4985 -5.2166 -5.1947 -5.0898 -5.0126 -4.8610 -4.7887 -4.7312 -4.6291 -4.5326 -4.5319 -4.4425 -4.4382 -4.3099 -4.2822 -4.2326 -4.1533 -3.9551 -3.8965 -3.8243 -3.7927 -3.7504 -3.6441 -3.5050 -3.4846 -3.3902 -3.3671 -3.2904 -3.2702 -2.9144 -2.9032 -2.8738 -2.8663 -2.7242 -2.7035 -1.8379 -1.8323 -1.7628 -1.7554 -1.6176 -1.6160 -1.5741 -1.5646 -1.2072 -1.1942 -0.8629 -0.8239 -0.4430 -0.4381 0.0016 0.0181 0.4415 0.4528 k = 0.4791 0.3509-0.1316 ( 61373 PWs) bands (ev): -20.3522 -20.3516 -20.2015 -20.2004 -19.9663 -19.9653 -19.8810 -19.8804 -13.9076 -13.8843 -13.8252 -13.8051 -12.9109 -12.8966 -12.8514 -12.8263 -11.7174 -11.6964 -11.6830 -11.6671 -8.9142 -8.8583 -8.7642 -8.7504 -8.0529 -8.0398 -7.0544 -7.0186 -6.7287 -6.7265 -6.6995 -6.6935 -6.2219 -6.1917 -6.1124 -6.1043 -5.6120 -5.5380 -5.1892 -5.1579 -5.1092 -5.0652 -4.8397 -4.8047 -4.7068 -4.6672 -4.5232 -4.4998 -4.4489 -4.4385 -4.3250 -4.2830 -4.2376 -4.1586 -3.9063 -3.8818 -3.8139 -3.8058 -3.7334 -3.7041 -3.5060 -3.4777 -3.3940 -3.3763 -3.2788 -3.2749 -2.9127 -2.9075 -2.8717 -2.8656 -2.7172 -2.6976 -1.8365 -1.8334 -1.7616 -1.7581 -1.6186 -1.6150 -1.5691 -1.5671 -1.2018 -1.1981 -0.8803 -0.8219 -0.4444 -0.4367 0.0030 0.0154 0.4448 0.4562 ------ SPIN DOWN ---------- k = 0.1571 0.3510 0.1482 ( 61388 PWs) bands (ev): -20.2380 -20.2362 -20.0882 -20.0872 -19.8467 -19.8454 -19.7556 -19.7547 -13.8767 -13.8581 -13.7995 -13.7730 -12.8927 -12.8441 -12.8213 -12.8013 -11.7454 -11.6667 -11.6447 -11.6406 -8.9005 -8.8277 -8.7300 -8.7165 -7.9557 -7.9211 -6.9768 -6.9394 -6.6226 -6.6148 -6.3157 -6.3009 -6.1837 -6.1564 -6.0740 -6.0523 -5.5931 -5.5310 -5.1705 -5.1363 -5.1021 -5.0466 -4.8105 -4.7449 -4.6879 -4.6296 -4.4425 -4.4218 -4.4103 -4.3810 -4.2995 -4.2740 -4.1908 -4.1271 -3.8076 -3.7881 -3.7476 -3.7405 -3.7156 -3.6016 -3.4454 -3.4054 -3.3575 -3.3252 -3.1667 -3.1346 -2.8650 -2.8476 -2.6021 -2.5956 -1.4687 -1.4576 -1.3972 -1.3906 -1.3724 -1.3597 -1.3168 -1.3130 -1.1220 -1.1183 -0.9030 -0.8947 -0.6826 -0.5897 -0.3302 -0.3260 0.1199 0.1269 2.1003 2.1042 k = 0.1648 0.3511-0.4282 ( 61352 PWs) bands (ev): -20.2375 -20.2368 -20.0883 -20.0872 -19.8466 -19.8455 -19.7556 -19.7548 -13.8789 -13.8561 -13.7960 -13.7764 -12.8752 -12.8591 -12.8279 -12.7981 -11.7219 -11.6805 -11.6573 -11.6372 -8.8785 -8.8329 -8.7462 -8.7187 -7.9439 -7.9306 -6.9774 -6.9404 -6.6208 -6.6174 -6.3113 -6.3031 -6.1804 -6.1527 -6.0750 -6.0606 -5.5959 -5.5248 -5.1595 -5.1421 -5.0829 -5.0788 -4.7889 -4.7717 -4.6575 -4.6223 -4.4568 -4.4478 -4.3996 -4.3741 -4.2963 -4.2401 -4.1993 -4.1808 -3.8119 -3.7663 -3.7581 -3.7448 -3.6678 -3.6272 -3.4531 -3.4131 -3.3473 -3.3216 -3.1557 -3.1468 -2.8599 -2.8506 -2.6000 -2.5981 -1.4659 -1.4596 -1.3953 -1.3939 -1.3689 -1.3649 -1.3186 -1.3131 -1.1221 -1.1170 -0.9012 -0.8982 -0.6630 -0.6062 -0.3313 -0.3237 0.1178 0.1271 2.0967 2.1071 k = 0.1609 0.3510-0.1400 ( 61373 PWs) bands (ev): -20.2380 -20.2362 -20.0884 -20.0871 -19.8464 -19.8457 -19.7556 -19.7547 -13.8848 -13.8311 -13.8254 -13.7661 -12.8874 -12.8398 -12.8263 -12.8069 -11.7256 -11.6754 -11.6544 -11.6415 -8.8770 -8.8353 -8.7375 -8.7265 -7.9608 -7.9136 -6.9952 -6.9208 -6.6239 -6.6131 -6.3213 -6.2980 -6.1718 -6.1545 -6.0873 -6.0521 -5.6220 -5.4819 -5.2027 -5.1696 -5.0777 -4.9948 -4.8446 -4.7685 -4.6845 -4.5991 -4.4529 -4.4310 -4.3905 -4.3787 -4.2919 -4.2615 -4.2145 -4.1425 -3.8026 -3.7842 -3.7622 -3.7390 -3.6841 -3.6154 -3.4405 -3.4205 -3.3507 -3.3251 -3.1623 -3.1390 -2.8620 -2.8494 -2.6022 -2.5964 -1.4677 -1.4566 -1.3969 -1.3918 -1.3727 -1.3584 -1.3185 -1.3130 -1.1214 -1.1191 -0.9034 -0.8963 -0.6529 -0.6169 -0.3297 -0.3269 0.1153 0.1317 2.0979 2.1059 k = 0.1575-1.0532 0.1484 ( 61410 PWs) bands (ev): -20.1912 -20.1906 -20.1224 -20.1215 -19.8076 -19.8071 -19.7858 -19.7850 -13.9084 -13.9072 -13.7974 -13.7963 -12.8911 -12.8898 -12.8260 -12.8247 -11.6747 -11.6734 -11.6399 -11.6386 -8.8190 -8.8187 -8.7125 -8.7116 -7.8579 -7.8577 -6.9086 -6.9075 -6.5688 -6.5680 -6.2977 -6.2966 -6.2241 -6.2232 -6.1132 -6.1124 -5.6982 -5.6965 -5.3015 -5.2989 -5.2168 -5.2159 -4.9858 -4.9849 -4.6952 -4.6942 -4.4729 -4.4719 -4.4622 -4.4609 -4.3523 -4.3513 -4.1504 -4.1491 -3.8374 -3.8363 -3.7678 -3.7672 -3.6606 -3.6600 -3.3210 -3.3206 -3.2624 -3.2618 -3.0262 -3.0249 -2.6390 -2.6385 -2.5698 -2.5679 -1.4529 -1.4510 -1.4379 -1.4356 -1.3409 -1.3397 -1.3071 -1.3055 -1.1034 -1.1009 -0.7384 -0.7364 -0.5870 -0.5867 -0.1415 -0.1402 0.1709 0.1726 2.1051 2.1068 k = 0.1652-1.0532-0.4281 ( 61420 PWs) bands (ev): -20.1912 -20.1906 -20.1224 -20.1215 -19.8076 -19.8070 -19.7858 -19.7851 -13.9085 -13.9073 -13.7973 -13.7961 -12.8896 -12.8883 -12.8276 -12.8263 -11.6731 -11.6718 -11.6414 -11.6401 -8.8175 -8.8172 -8.7139 -8.7130 -7.8599 -7.8597 -6.9032 -6.9020 -6.5683 -6.5676 -6.2984 -6.2972 -6.2144 -6.2135 -6.1281 -6.1274 -5.6923 -5.6905 -5.3068 -5.3041 -5.2345 -5.2340 -4.9769 -4.9760 -4.6924 -4.6913 -4.4823 -4.4815 -4.4395 -4.4381 -4.3104 -4.3089 -4.2018 -4.2001 -3.8412 -3.8400 -3.7492 -3.7484 -3.6724 -3.6719 -3.3143 -3.3136 -3.2759 -3.2752 -3.0195 -3.0178 -2.6388 -2.6384 -2.5700 -2.5681 -1.4708 -1.4687 -1.4199 -1.4177 -1.3417 -1.3405 -1.3068 -1.3052 -1.1032 -1.1007 -0.7379 -0.7359 -0.5880 -0.5877 -0.1399 -0.1386 0.1685 0.1703 2.1058 2.1076 k = 0.1613-1.0532-0.1399 ( 61448 PWs) bands (ev): -20.1912 -20.1906 -20.1224 -20.1215 -19.8076 -19.8071 -19.7858 -19.7851 -13.9083 -13.9071 -13.7975 -13.7964 -12.8901 -12.8888 -12.8271 -12.8257 -11.6737 -11.6724 -11.6409 -11.6395 -8.8186 -8.8183 -8.7129 -8.7121 -7.8580 -7.8579 -6.9076 -6.9064 -6.5687 -6.5680 -6.2977 -6.2966 -6.2163 -6.2152 -6.1232 -6.1223 -5.7045 -5.7029 -5.2914 -5.2888 -5.2168 -5.2162 -4.9828 -4.9820 -4.7053 -4.7043 -4.4869 -4.4859 -4.4431 -4.4426 -4.3219 -4.3208 -4.1934 -4.1921 -3.8360 -3.8350 -3.7330 -3.7321 -3.6848 -3.6838 -3.3161 -3.3153 -3.2698 -3.2693 -3.0240 -3.0227 -2.6387 -2.6385 -2.5695 -2.5676 -1.4627 -1.4607 -1.4262 -1.4240 -1.3432 -1.3420 -1.3070 -1.3054 -1.1034 -1.1009 -0.7384 -0.7364 -0.5862 -0.5861 -0.1425 -0.1413 0.1714 0.1731 2.1057 2.1075 k =-0.4793 0.3512 0.1316 ( 61364 PWs) bands (ev): -20.2374 -20.2367 -20.0883 -20.0872 -19.8466 -19.8455 -19.7555 -19.7548 -13.8787 -13.8557 -13.7965 -13.7768 -12.8813 -12.8645 -12.8195 -12.7936 -11.7013 -11.6804 -11.6667 -11.6511 -8.8927 -8.8373 -8.7271 -8.7138 -7.9438 -7.9303 -6.9784 -6.9413 -6.6206 -6.6172 -6.3137 -6.3057 -6.1760 -6.1469 -6.0770 -6.0702 -5.5950 -5.5215 -5.1737 -5.1393 -5.0904 -5.0466 -4.8092 -4.7901 -4.6671 -4.6283 -4.4375 -4.4150 -4.3915 -4.3820 -4.3042 -4.2646 -4.2226 -4.1450 -3.7796 -3.7587 -3.7396 -3.7212 -3.6854 -3.6703 -3.4474 -3.4192 -3.3555 -3.3369 -3.1516 -3.1441 -2.8586 -2.8532 -2.5982 -2.5967 -1.4592 -1.4582 -1.3978 -1.3956 -1.3640 -1.3616 -1.3188 -1.3129 -1.1218 -1.1167 -0.9012 -0.8973 -0.6699 -0.6144 -0.3321 -0.3243 0.1194 0.1286 2.0969 2.1076 k =-0.4716 0.3512-0.4448 ( 61353 PWs) bands (ev): -20.2375 -20.2367 -20.0885 -20.0869 -19.8470 -19.8451 -19.7555 -19.7548 -13.8875 -13.8289 -13.8214 -13.7696 -12.8881 -12.8531 -12.8352 -12.7815 -11.7172 -11.6958 -11.6479 -11.6391 -8.9209 -8.8161 -8.7174 -8.7151 -7.9503 -7.9233 -6.9988 -6.9244 -6.6224 -6.6160 -6.3160 -6.3024 -6.1890 -6.1311 -6.0804 -6.0677 -5.6232 -5.4671 -5.2173 -5.1633 -5.0540 -5.0425 -4.8206 -4.8041 -4.6593 -4.5991 -4.4257 -4.4083 -4.4062 -4.4046 -4.3087 -4.2572 -4.2468 -4.1005 -3.7791 -3.7769 -3.7449 -3.7402 -3.6758 -3.6559 -3.4571 -3.4057 -3.3620 -3.3309 -3.1554 -3.1408 -2.8608 -2.8505 -2.5984 -2.5960 -1.4605 -1.4602 -1.3969 -1.3946 -1.3669 -1.3631 -1.3203 -1.3094 -1.1237 -1.1135 -0.9014 -0.8966 -0.6978 -0.5868 -0.3340 -0.3214 0.1136 0.1327 2.0919 2.1131 k =-0.4789-1.0531 0.1317 ( 61418 PWs) bands (ev): -20.1912 -20.1906 -20.1224 -20.1215 -19.8076 -19.8070 -19.7858 -19.7851 -13.9098 -13.9086 -13.7960 -13.7948 -12.8834 -12.8821 -12.8342 -12.8329 -11.6628 -11.6615 -11.6513 -11.6503 -8.8003 -8.7999 -8.7322 -8.7314 -7.8609 -7.8607 -6.9038 -6.9025 -6.5686 -6.5678 -6.2930 -6.2919 -6.2254 -6.2244 -6.1112 -6.1104 -5.6977 -5.6958 -5.3082 -5.3065 -5.2104 -5.2089 -5.0121 -5.0110 -4.6561 -4.6543 -4.5136 -4.5118 -4.4476 -4.4475 -4.3015 -4.3008 -4.2037 -4.2021 -3.8415 -3.8403 -3.7616 -3.7611 -3.6765 -3.6754 -3.2972 -3.2965 -3.2489 -3.2485 -3.0396 -3.0385 -2.6391 -2.6385 -2.5692 -2.5673 -1.4592 -1.4572 -1.4363 -1.4342 -1.3437 -1.3425 -1.3069 -1.3053 -1.1040 -1.1015 -0.7378 -0.7358 -0.5804 -0.5802 -0.1407 -0.1394 0.1714 0.1731 2.1048 2.1066 k =-0.4712-1.0530-0.4447 ( 61408 PWs) bands (ev): -20.1912 -20.1906 -20.1224 -20.1215 -19.8076 -19.8070 -19.7858 -19.7851 -13.9100 -13.9088 -13.7957 -13.7945 -12.8839 -12.8827 -12.8335 -12.8324 -11.6638 -11.6629 -11.6500 -11.6494 -8.7992 -8.7988 -8.7330 -8.7323 -7.8627 -7.8627 -6.8985 -6.8972 -6.5683 -6.5676 -6.2939 -6.2927 -6.2303 -6.2296 -6.1065 -6.1060 -5.6997 -5.6977 -5.3032 -5.3015 -5.2402 -5.2394 -4.9754 -4.9744 -4.6805 -4.6793 -4.4980 -4.4961 -4.4437 -4.4434 -4.3364 -4.3362 -4.1604 -4.1589 -3.8394 -3.8382 -3.7952 -3.7952 -3.6582 -3.6577 -3.3069 -3.3067 -3.2415 -3.2410 -3.0371 -3.0361 -2.6413 -2.6412 -2.5675 -2.5656 -1.4517 -1.4513 -1.4447 -1.4431 -1.3409 -1.3397 -1.3083 -1.3066 -1.1041 -1.1017 -0.7380 -0.7360 -0.5794 -0.5792 -0.1403 -0.1391 0.1696 0.1713 2.1043 2.1061 k =-0.1573 0.3511-0.1483 ( 61387 PWs) bands (ev): -20.2380 -20.2362 -20.0882 -20.0873 -19.8467 -19.8454 -19.7556 -19.7547 -13.8769 -13.8579 -13.7996 -13.7731 -12.8925 -12.8450 -12.8204 -12.8014 -11.7454 -11.6666 -11.6450 -11.6404 -8.9003 -8.8280 -8.7305 -8.7159 -7.9557 -7.9212 -6.9766 -6.9396 -6.6224 -6.6149 -6.3155 -6.3010 -6.1846 -6.1557 -6.0739 -6.0524 -5.5924 -5.5319 -5.1683 -5.1364 -5.1035 -5.0469 -4.8107 -4.7446 -4.6885 -4.6289 -4.4437 -4.4215 -4.4087 -4.3820 -4.2996 -4.2732 -4.1918 -4.1268 -3.8077 -3.7878 -3.7479 -3.7403 -3.7154 -3.6016 -3.4454 -3.4053 -3.3579 -3.3251 -3.1669 -3.1344 -2.8650 -2.8476 -2.6026 -2.5951 -1.4689 -1.4577 -1.3974 -1.3904 -1.3719 -1.3598 -1.3156 -1.3142 -1.1228 -1.1175 -0.9030 -0.8948 -0.6827 -0.5895 -0.3298 -0.3266 0.1199 0.1269 2.0988 2.1057 k =-0.1650 0.3511 0.4281 ( 61354 PWs) bands (ev): -20.2375 -20.2367 -20.0883 -20.0872 -19.8466 -19.8455 -19.7556 -19.7548 -13.8791 -13.8559 -13.7961 -13.7764 -12.8747 -12.8599 -12.8279 -12.7979 -11.7220 -11.6801 -11.6576 -11.6371 -8.8783 -8.8332 -8.7468 -8.7180 -7.9439 -7.9305 -6.9775 -6.9403 -6.6207 -6.6175 -6.3109 -6.3036 -6.1807 -6.1523 -6.0740 -6.0615 -5.5967 -5.5240 -5.1595 -5.1430 -5.0831 -5.0774 -4.7890 -4.7715 -4.6565 -4.6237 -4.4602 -4.4467 -4.3968 -4.3750 -4.2957 -4.2394 -4.2011 -4.1804 -3.8118 -3.7676 -3.7570 -3.7444 -3.6676 -3.6274 -3.4534 -3.4126 -3.3478 -3.3215 -3.1558 -3.1467 -2.8600 -2.8505 -2.6004 -2.5977 -1.4661 -1.4596 -1.3962 -1.3928 -1.3674 -1.3662 -1.3188 -1.3128 -1.1225 -1.1165 -0.9024 -0.8970 -0.6631 -0.6061 -0.3307 -0.3244 0.1173 0.1275 2.0963 2.1075 k =-0.1611 0.3511 0.1399 ( 61368 PWs) bands (ev): -20.2380 -20.2362 -20.0884 -20.0871 -19.8464 -19.8457 -19.7557 -19.7547 -13.8849 -13.8311 -13.8254 -13.7662 -12.8873 -12.8402 -12.8263 -12.8066 -11.7255 -11.6756 -11.6539 -11.6419 -8.8767 -8.8358 -8.7378 -8.7261 -7.9607 -7.9137 -6.9952 -6.9209 -6.6238 -6.6131 -6.3211 -6.2984 -6.1717 -6.1543 -6.0871 -6.0524 -5.6221 -5.4820 -5.2015 -5.1705 -5.0778 -4.9951 -4.8449 -4.7677 -4.6842 -4.5989 -4.4562 -4.4317 -4.3909 -4.3746 -4.2913 -4.2624 -4.2150 -4.1423 -3.8022 -3.7849 -3.7624 -3.7388 -3.6839 -3.6152 -3.4406 -3.4206 -3.3511 -3.3248 -3.1623 -3.1389 -2.8615 -2.8499 -2.6025 -2.5962 -1.4680 -1.4565 -1.3966 -1.3920 -1.3720 -1.3588 -1.3175 -1.3139 -1.1219 -1.1186 -0.9040 -0.8957 -0.6529 -0.6168 -0.3301 -0.3266 0.1154 0.1316 2.0976 2.1061 k = 0.4791 0.3509-0.1316 ( 61373 PWs) bands (ev): -20.2375 -20.2367 -20.0883 -20.0872 -19.8466 -19.8455 -19.7555 -19.7548 -13.8788 -13.8555 -13.7967 -13.7767 -12.8810 -12.8651 -12.8191 -12.7938 -11.7012 -11.6806 -11.6667 -11.6511 -8.8925 -8.8376 -8.7265 -8.7144 -7.9439 -7.9302 -6.9786 -6.9411 -6.6205 -6.6172 -6.3141 -6.3051 -6.1766 -6.1464 -6.0773 -6.0699 -5.5957 -5.5207 -5.1749 -5.1398 -5.0881 -5.0475 -4.8105 -4.7888 -4.6665 -4.6292 -4.4371 -4.4136 -4.3941 -4.3806 -4.3052 -4.2637 -4.2226 -4.1453 -3.7777 -3.7599 -3.7396 -3.7225 -3.6847 -3.6703 -3.4470 -3.4197 -3.3550 -3.3372 -3.1518 -3.1440 -2.8582 -2.8535 -2.5988 -2.5960 -1.4593 -1.4580 -1.3972 -1.3963 -1.3641 -1.3613 -1.3184 -1.3133 -1.1223 -1.1162 -0.9001 -0.8983 -0.6701 -0.6142 -0.3313 -0.3251 0.1186 0.1293 2.0966 2.1080 highest occupied, lowest unoccupied level (ev): 0.4631 2.0919 ! total energy = -693.90210499 Ry Harris-Foulkes estimate = -693.90210499 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -789.46902015 Ry hartree contribution = 464.62469372 Ry xc contribution = -174.37963021 Ry ewald contribution = -194.67814835 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell convergence has been achieved in 31 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00004848 -0.00003679 -0.00001937 atom 3 type 3 force = 0.00018910 0.00042005 -0.00037172 atom 4 type 2 force = 0.00003810 -0.00011340 0.00023045 atom 5 type 4 force = 0.00007528 -0.00012360 -0.00007641 atom 6 type 2 force = 0.00016027 -0.00019258 0.00011124 atom 7 type 4 force = -0.00006721 -0.00014865 -0.00004658 atom 8 type 4 force = -0.00015475 0.00018991 -0.00027102 atom 9 type 4 force = 0.00025297 0.00012458 0.00013331 atom 10 type 2 force = -0.00004536 -0.00001935 -0.00007665 atom 11 type 2 force = -0.00005667 -0.00015300 0.00010704 atom 12 type 4 force = -0.00018859 -0.00000401 -0.00019767 atom 13 type 4 force = -0.00012495 -0.00006257 0.00001487 atom 14 type 4 force = 0.00014550 0.00001483 0.00022573 atom 15 type 2 force = -0.00036930 0.00011460 -0.00019215 atom 16 type 3 force = -0.00004848 0.00003679 0.00001937 atom 17 type 3 force = -0.00018910 -0.00042005 0.00037172 atom 18 type 2 force = -0.00003810 0.00011340 -0.00023045 atom 19 type 4 force = -0.00007528 0.00012360 0.00007641 atom 20 type 2 force = -0.00016027 0.00019258 -0.00011124 atom 21 type 4 force = 0.00006721 0.00014865 0.00004658 atom 22 type 4 force = 0.00015475 -0.00018991 0.00027102 atom 23 type 4 force = -0.00025297 -0.00012458 -0.00013331 atom 24 type 2 force = 0.00004536 0.00001935 0.00007665 atom 25 type 2 force = 0.00005667 0.00015300 -0.00010704 atom 26 type 4 force = 0.00018859 0.00000401 0.00019767 atom 27 type 4 force = 0.00012495 0.00006257 -0.00001487 atom 28 type 4 force = -0.00014550 -0.00001483 -0.00022573 atom 29 type 2 force = 0.00036930 -0.00011460 0.00019215 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 3 force = 0.00059728 -0.00026207 0.00014104 atom 32 type 3 force = -0.00010341 0.00005386 -0.00005754 atom 33 type 2 force = 0.00008861 -0.00003692 -0.00011702 atom 34 type 4 force = -0.00006115 -0.00024204 0.00000961 atom 35 type 2 force = -0.00012199 -0.00019183 0.00001649 atom 36 type 4 force = 0.00012438 -0.00018102 0.00009138 atom 37 type 4 force = 0.00010357 0.00027750 0.00037936 atom 38 type 4 force = -0.00020890 0.00008722 -0.00010640 atom 39 type 2 force = -0.00009743 -0.00004207 -0.00008223 atom 40 type 2 force = 0.00006963 -0.00001015 -0.00008397 atom 41 type 4 force = 0.00007951 0.00004013 0.00012965 atom 42 type 4 force = 0.00013811 -0.00004176 0.00005116 atom 43 type 4 force = -0.00002419 0.00004059 -0.00020521 atom 44 type 2 force = 0.00041555 0.00017394 0.00010242 atom 45 type 3 force = -0.00059728 0.00026207 -0.00014104 atom 46 type 3 force = 0.00010341 -0.00005386 0.00005754 atom 47 type 2 force = -0.00008861 0.00003692 0.00011702 atom 48 type 4 force = 0.00006115 0.00024204 -0.00000961 atom 49 type 2 force = 0.00012199 0.00019183 -0.00001649 atom 50 type 4 force = -0.00012438 0.00018102 -0.00009138 atom 51 type 4 force = -0.00010357 -0.00027750 -0.00037936 atom 52 type 4 force = 0.00020890 -0.00008722 0.00010640 atom 53 type 2 force = 0.00009743 0.00004207 0.00008223 atom 54 type 2 force = -0.00006963 0.00001015 0.00008397 atom 55 type 4 force = -0.00007951 -0.00004013 -0.00012965 atom 56 type 4 force = -0.00013811 0.00004176 -0.00005116 atom 57 type 4 force = 0.00002419 -0.00004059 0.00020521 atom 58 type 2 force = -0.00041555 -0.00017394 -0.00010242 Total force = 0.002222 Total SCF correction = 0.000104 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.86 0.00000561 -0.00000005 0.00000130 0.83 -0.01 0.19 -0.00000005 0.00000598 -0.00000011 -0.01 0.88 -0.02 0.00000130 -0.00000011 0.00000586 0.19 -0.02 0.86 Writing output data file acetil_acetonat.save/ init_run : 75.12s CPU 76.03s WALL ( 2 calls) electrons : 16343.39s CPU 16631.99s WALL ( 50 calls) update_pot : 355.58s CPU 355.66s WALL ( 48 calls) forces : 196.49s CPU 196.94s WALL ( 50 calls) stress : 357.45s CPU 357.54s WALL ( 50 calls) Called by init_run: wfcinit : 63.35s CPU 64.21s WALL ( 2 calls) potinit : 5.54s CPU 5.54s WALL ( 2 calls) hinit0 : 5.66s CPU 5.66s WALL ( 2 calls) Called by electrons: c_bands : 15114.08s CPU 15357.87s WALL ( 537 calls) sum_band : 1153.16s CPU 1162.89s WALL ( 537 calls) v_of_rho : 68.37s CPU 68.53s WALL ( 582 calls) mix_rho : 10.11s CPU 10.53s WALL ( 537 calls) Called by c_bands: init_us_2 : 68.85s CPU 69.69s WALL ( 32928 calls) cegterg : 14991.93s CPU 15222.42s WALL ( 15036 calls) Called by sum_band: Called by *egterg: h_psi : 6946.91s CPU 7081.52s WALL ( 71400 calls) g_psi : 55.23s CPU 55.65s WALL ( 56308 calls) cdiaghg : 2569.46s CPU 2570.36s WALL ( 69860 calls) Called by h_psi: h_psi:pot : 6883.44s CPU 6972.17s WALL ( 71400 calls) h_psi:calbec : 384.91s CPU 387.16s WALL ( 71400 calls) vloc_psi : 6125.43s CPU 6211.38s WALL ( 71400 calls) add_vuspsi : 372.26s CPU 373.16s WALL ( 71400 calls) General routines calbec : 448.16s CPU 450.56s WALL ( 78400 calls) fft : 22.34s CPU 22.41s WALL ( 11618 calls) ffts : 1.55s CPU 1.63s WALL ( 1074 calls) fftw : 6516.37s CPU 6599.30s WALL ( 9338424 calls) Parallel routines fft_scatt_xy : 688.31s CPU 698.84s WALL ( 9351116 calls) fft_scatt_yz : 2079.93s CPU 2110.55s WALL ( 9351116 calls) PWSCF : 4h49m CPU 49h 4m WALL 55h This run was terminated on: 13:11:26 22Nov2018 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=