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0.88888889 0.55555556 0.30336641 + 0.22222222 0.55555556 0.30336641 + 0.55555556 0.55555556 0.30336641 + 0.88888889 0.88888889 0.30336641 + 0.22222222 0.88888889 0.30336641 + 0.55555556 0.88888889 0.30336641 + 0.00000000 0.00000000 0.40168321 + 0.33333333 0.00000000 0.40168321 + 0.66666667 0.00000000 0.40168321 + 0.00000000 0.33333333 0.40168321 + 0.33333333 0.33333333 0.40168321 + 0.66666667 0.33333333 0.40168321 + 0.00000000 0.66666667 0.40168321 + 0.33333333 0.66666667 0.40168321 + 0.66666667 0.66666667 0.40168321 + 0.11123873 0.11123873 0.50060819 + 0.44452768 0.11094464 0.50000593 + 0.77752255 0.11123873 0.50060819 + 0.11094464 0.44452768 0.50000593 + 0.44452768 0.44452768 0.50000593 + 0.77805052 0.44389897 0.50072296 + 0.11123873 0.77752255 0.50060819 + 0.44389897 0.77805052 0.50072296 + 0.77805052 0.77805052 0.50072296 + 0.88887179 0.22225642 0.59901223 + 0.22213222 0.22213222 0.59794112 + 0.55573556 0.22213222 0.59794112 + 0.88934490 0.55532755 0.59863277 + 0.22213222 0.55573556 0.59794112 + 0.55532755 0.55532755 0.59863277 + 0.88887179 0.88887179 0.59901223 + 0.22225642 0.88887179 0.59901223 + 0.55532755 0.88934490 0.59863277 + 0.00000000 0.00000000 0.69825514 + 0.33340411 0.00229633 0.69745863 + 0.66429956 0.00229633 0.69745863 + 0.00229633 0.33340411 0.69745863 + 0.66429956 0.33340411 0.69745863 + 0.00229633 0.66429956 0.69745863 + 0.33340411 0.66429956 0.69745863 + 0.66666667 0.66666667 0.69755187 + 0.33333333 0.33333333 0.69043853 + + + F F F + F F F + F F F + F F F + F F F + F F F + F F F + F F F + F F F + F F F + F F F + F F F + F F F + F F F + F F F + F F F + F F F + F F F + T T T + T T T + T T T + T T T + T T T + T T T + T T T + T T T + T T T + T T T + T T T + T T T + T T T + T T T + T T T + T T T + T T T + T T T + T T T + T T T + T T T + T T T + T T T + T T T + T T T + T T T + T T T + + + -3.00000000 0.00000000 0.00010000 0.00010000 + + + diff --git a/tests/data/chemical_reaction/RhCu/INCAR b/tests/data/chemical_reaction/RhCu/INCAR new file mode 100644 index 0000000..47ad996 --- /dev/null +++ b/tests/data/chemical_reaction/RhCu/INCAR @@ -0,0 +1,43 @@ +INCAR file from C:\Users\Matt\Documents\Materials Studio Projects\TempProject Files\Documents\PdAu_CH4_PRv2.xsd. Created by Matt Darby on 30-Nov-2017. +INCAR file. Created by M Darby on 30-Nov-2017. +NWRITE = 1 +LWAVE = .FALSE. # write WAVECAR? +LCHARG = .FALSE. # write CHGCAR? +LVTOT = .FALSE. # write LOCPOT? + +GGA = MK # OptB86b-vdW XC-functional used +PARAM1 = 0.1234 +PARAM2 = 1.0000 +LUSE_VDW = .TRUE. +AGGAC = 0.0000 + +IDIPOL = 3 +LDIPOL = .TRUE. + +# Electronic relaxation +ENCUT = 400 # Energy cutoff in eV +# IALGO = 48 # 8: CG, 48: DIIS algorithm for electrons +ALGO = FAST +VOSKOWN = 1 # Default for PBE, RPBE +PREC = ACCURATE +LREAL = AUTO +ROPT = 2e-4 2e-4 2e-4 2e-4 +ISTART = 0 +NELM = 100 +NELMDL = -10 +EDIFF = 1e-7 # This and EDIFFG are the tolerance parameters +ISYM = 2 + +# Ionic relaxation +NSW = 200 # number of steps in optimization (default 0!) +ISIF = 2 # 0: relax ions, 1,2:relax ions,calc stresses, 3:relax ion+cell +IBRION = 2 # 1: quasi-NR, 2:CG algorithm for ions +EDIFFG = -0.01 # For high accuracy, use -0.01 or -0.02 +POTIM = 0.125 # reduce trial step in optimization +ISMEAR = 1 # 0: Gaussian, electron smearing +SIGMA = 0.1 # If gas phase, set to 0.01 +NFREE = 10 # number of DIIS vectors to save + +# Parallel +NPAR = 8 +LPLANE = .TRUE. diff --git a/tests/data/chemical_reaction/RhCu/OUTCAR b/tests/data/chemical_reaction/RhCu/OUTCAR new file mode 100644 index 0000000..7e2ac63 --- /dev/null +++ b/tests/data/chemical_reaction/RhCu/OUTCAR @@ -0,0 +1,1710 @@ + vasp.5.4.1 24Jun15 (build Dec 04 2015 16:58:54) complex + + executed on IFC91_ompi date 2018.01.13 19:33:20 + running on 32 total cores + distrk: each k-point on 32 cores, 1 groups + distr: one band on NCORES_PER_BAND= 4 cores, 8 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + POTCAR: PAW_PBE Cu 05Jan2001 + POTCAR: PAW_PBE Rh 06Sep2000 + + ----------------------------------------------------------------------------- +| | +| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | +| | +| You have switched on vdW-DFT. | +| This routine was written and supplied by Jiri Klimes. | +| We recommed that you carefully read and cite the following | +| publication | +| J. Klimes, D.R. Bowler, A. Michelides | +| J. Phys.: Cond Matt. 22 022201 (2010) | +| J. Klimes, D.R. Bowler, A. Michelides | +| Phys. Rev. B. 83, 195131 (2011) | +| and references therein. | +| | + ----------------------------------------------------------------------------- + + POTCAR: PAW_PBE Cu 05Jan2001 + local pseudopotential read in + partial core-charges read in + atomic valenz-charges read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE Rh 06Sep2000 + local pseudopotential read in + partial core-charges read in + atomic valenz-charges read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 16.25 + optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry + Optimized for a Real-space Cutoff 1.55 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 2 9 10.239 4.977 0.78E-05 0.33E-04 0.53E-07 + 2 9 10.239 13.467 0.10E-03 0.30E-03 0.20E-06 + 0 10 10.239 13.303 0.19E-04 0.19E-05 0.69E-08 + 0 10 10.239 44.613 0.65E-04 0.24E-05 0.85E-07 + 1 9 10.239 5.276 0.25E-04 0.19E-04 0.22E-07 + 1 9 10.239 7.322 0.84E-04 0.97E-04 0.11E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 15.12 + optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry + Optimized for a Real-space Cutoff 1.70 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 2 9 10.129 3.971 0.16E-04 0.22E-05 0.64E-07 + 2 9 10.129 27.544 0.10E-03 0.24E-04 0.29E-06 + 0 10 10.129 20.781 0.20E-04 0.19E-06 0.11E-07 + 0 10 10.129 69.103 0.45E-04 0.21E-04 0.91E-07 + 1 10 10.129 7.864 0.65E-05 0.54E-05 0.31E-07 + 1 10 10.129 10.811 0.30E-04 0.39E-05 0.12E-06 + + ----------------------------------------------------------------------------- +| | +| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | +| | +| You enforced a specific xc-type in the INCAR file, | +| a different type was found on the POTCAR file | +| I HOPE YOU KNOW, WHAT YOU ARE DOING | +| | + ----------------------------------------------------------------------------- + + PAW_PBE Cu 05Jan2001 : + energy of atom 1 EATOM=-1390.9800 + kinetic energy error for atom= 0.0117 (will be added to EATOM!!) + PAW_PBE Rh 06Sep2000 : + energy of atom 2 EATOM= -616.5493 + kinetic energy error for atom= 0.0043 (will be added to EATOM!!) + + + POSCAR: POSCAR file for Cu_3x3x5.xsd | Created o + positions in direct lattice + No initial velocities read in + exchange correlation table for LEXCH = 43 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + VTST: version 3.1, (03/28/14) + + CHAIN: initializing optimizer + + OPT: Using VASP Conjugate-Gradient optimizer + CHAIN: Read ICHAIN 0 + + POSCAR: POSCAR file for Cu_3x3x5.xsd | Created o + positions in direct lattice + No initial velocities read in + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.222 0.111 0.000- 2 2.55 7 2.55 5 2.55 9 2.55 4 2.55 3 2.55 10 2.55 14 2.55 + 13 2.55 + 2 0.222 0.444 0.000- 1 2.55 8 2.55 7 2.55 3 2.55 5 2.55 6 2.55 11 2.55 14 2.55 + 15 2.55 + 3 0.222 0.778 0.000- 9 2.55 8 2.55 6 2.55 1 2.55 2 2.55 4 2.55 12 2.55 13 2.55 + 15 2.55 + 4 0.556 0.111 0.000- 5 2.55 8 2.55 6 2.55 7 2.55 1 2.55 3 2.55 13 2.55 16 2.55 + 17 2.55 + 5 0.556 0.444 0.000- 4 2.55 1 2.55 17 2.55 6 2.55 8 2.55 2 2.55 9 2.55 14 2.55 + 18 2.55 + 6 0.556 0.778 0.000- 3 2.55 4 2.55 5 2.55 9 2.55 7 2.55 2 2.55 15 2.55 16 2.55 + 18 2.55 + 7 0.889 0.111 0.000- 1 2.55 8 2.55 2 2.55 4 2.55 9 2.55 6 2.55 10 2.55 11 2.55 + 16 2.55 + 8 0.889 0.444 0.000- 2 2.55 7 2.55 4 2.55 3 2.55 11 2.55 9 2.55 5 2.55 12 2.55 + 17 2.55 + 9 0.889 0.778 0.000- 3 2.55 1 2.55 6 2.55 7 2.55 8 2.55 5 2.55 10 2.55 12 2.55 + 18 2.55 + 10 0.000 0.000 0.114- 21 2.53 38 2.54 44 2.54 16 2.55 11 2.55 12 2.55 13 2.55 18 2.55 + 14 2.55 1 2.55 7 2.55 9 2.55 + 11 0.000 0.333 0.114- 21 2.53 30 2.54 27 2.54 12 2.55 15 2.55 8 2.55 14 2.55 10 2.55 + 17 2.55 16 2.55 2 2.55 7 2.55 + 12 0.000 0.667 0.114- 35 2.54 30 2.54 38 2.54 11 2.55 17 2.55 15 2.55 10 2.55 18 2.55 + 13 2.55 3 2.55 8 2.55 9 2.55 + 13 0.333 0.000 0.114- 24 2.53 38 2.54 41 2.54 16 2.55 17 2.55 15 2.55 10 2.55 14 2.55 + 12 2.55 4 2.55 3 2.55 1 2.55 + 14 0.333 0.333 0.114- 21 2.53 32 2.53 24 2.53 17 2.55 15 2.55 18 2.55 11 2.55 13 2.55 + 10 2.55 1 2.55 2 2.55 5 2.55 + 15 0.333 0.667 0.114- 32 2.53 30 2.54 41 2.54 18 2.55 14 2.55 11 2.55 16 2.55 12 2.55 + 13 2.55 6 2.55 2 2.55 3 2.55 + 16 0.667 0.000 0.114- 41 2.54 44 2.54 27 2.54 13 2.55 15 2.55 10 2.55 17 2.55 18 2.55 + 11 2.55 6 2.55 4 2.55 7 2.55 + 17 0.667 0.333 0.114- 24 2.53 35 2.54 27 2.54 18 2.55 14 2.55 13 2.55 12 2.55 5 2.55 + 11 2.55 16 2.55 4 2.55 8 2.55 + 18 0.667 0.667 0.114- 32 2.53 35 2.54 44 2.54 17 2.55 15 2.55 14 2.55 12 2.55 16 2.55 + 10 2.55 6 2.55 5 2.55 9 2.55 + 19 0.998 0.998 0.452- 42 2.51 43 2.53 26 2.54 36 2.54 25 2.54 20 2.55 22 2.57 45 2.58 + 28 2.58 + 20 0.223 0.112 0.339- 38 2.53 24 2.54 21 2.54 31 2.55 29 2.55 23 2.55 26 2.55 37 2.55 + 43 2.55 19 2.55 22 2.56 45 2.58 + 21 0.111 0.222 0.226- 10 2.53 11 2.53 14 2.53 20 2.54 29 2.54 26 2.55 38 2.55 44 2.55 + 27 2.55 30 2.55 32 2.56 24 2.56 + 22 0.334 0.998 0.452- 39 2.51 37 2.53 23 2.54 36 2.54 25 2.54 20 2.56 19 2.57 45 2.57 + 33 2.58 + 23 0.556 0.112 0.339- 25 2.53 22 2.54 27 2.54 33 2.54 41 2.54 24 2.55 20 2.55 31 2.55 + 37 2.55 34 2.55 40 2.55 26 2.55 + 24 0.445 0.222 0.226- 17 2.53 13 2.53 14 2.53 20 2.54 31 2.54 23 2.55 41 2.55 38 2.55 + 27 2.55 35 2.55 21 2.56 32 2.56 + 25 0.667 0.001 0.452- 26 2.53 23 2.53 40 2.53 42 2.54 33 2.54 19 2.54 28 2.54 39 2.54 + 22 2.54 + 26 0.890 0.112 0.339- 25 2.53 19 2.54 27 2.54 28 2.54 44 2.54 21 2.55 29 2.55 20 2.55 + 34 2.55 43 2.55 23 2.55 40 2.55 + 27 0.778 0.222 0.227- 34 2.53 26 2.54 23 2.54 11 2.54 17 2.54 16 2.54 24 2.55 21 2.55 + 30 2.55 35 2.55 41 2.55 44 2.55 + 28 0.998 0.334 0.452- 33 2.51 34 2.53 36 2.54 26 2.54 25 2.54 29 2.56 39 2.57 45 2.57 + 19 2.58 + 29 0.223 0.445 0.339- 30 2.53 32 2.54 21 2.54 20 2.55 31 2.55 26 2.55 40 2.55 37 2.55 + 34 2.55 28 2.56 39 2.56 45 2.58 + 30 0.112 0.555 0.227- 29 2.53 34 2.54 37 2.54 15 2.54 11 2.54 12 2.54 32 2.55 21 2.55 + 27 2.55 41 2.55 35 2.56 38 2.56 + 31 0.556 0.445 0.339- 35 2.53 32 2.54 24 2.54 20 2.55 29 2.55 23 2.55 40 2.55 34 2.55 + 43 2.55 42 2.56 33 2.56 45 2.58 + 32 0.445 0.556 0.226- 18 2.53 15 2.53 14 2.53 31 2.54 29 2.54 40 2.55 30 2.55 44 2.55 + 41 2.55 35 2.55 21 2.56 24 2.56 + 33 0.670 0.334 0.452- 28 2.51 34 2.53 23 2.54 36 2.54 25 2.54 31 2.56 42 2.57 45 2.57 + 22 2.58 + 34 0.889 0.445 0.339- 33 2.53 28 2.53 27 2.53 36 2.53 30 2.54 35 2.54 26 2.55 23 2.55 + 43 2.55 37 2.55 31 2.55 29 2.55 + 35 0.778 0.555 0.227- 31 2.53 43 2.54 34 2.54 18 2.54 17 2.54 12 2.54 24 2.55 32 2.55 + 27 2.55 44 2.55 30 2.56 38 2.56 + 36 0.001 0.667 0.452- 37 2.53 43 2.53 34 2.53 42 2.54 39 2.54 22 2.54 19 2.54 33 2.54 + 28 2.54 + 37 0.223 0.778 0.339- 39 2.53 22 2.53 36 2.53 41 2.53 38 2.54 30 2.54 23 2.55 40 2.55 + 43 2.55 34 2.55 20 2.55 29 2.55 + 38 0.112 0.890 0.227- 20 2.53 43 2.54 37 2.54 13 2.54 10 2.54 12 2.54 21 2.55 24 2.55 + 41 2.55 44 2.55 30 2.56 35 2.56 + 39 0.334 0.670 0.452- 22 2.51 37 2.53 36 2.54 40 2.54 25 2.54 29 2.56 28 2.57 45 2.57 + 42 2.58 + 40 0.556 0.778 0.339- 25 2.53 42 2.54 44 2.54 39 2.54 41 2.54 32 2.55 29 2.55 31 2.55 + 37 2.55 43 2.55 23 2.55 26 2.55 + 41 0.445 0.889 0.227- 37 2.53 40 2.54 23 2.54 16 2.54 13 2.54 15 2.54 24 2.55 32 2.55 + 38 2.55 30 2.55 44 2.55 27 2.55 + 42 0.670 0.670 0.452- 19 2.51 43 2.53 40 2.54 36 2.54 25 2.54 31 2.56 33 2.57 45 2.57 + 39 2.58 + 43 0.889 0.778 0.339- 42 2.53 19 2.53 44 2.53 36 2.53 38 2.54 35 2.54 40 2.55 26 2.55 + 34 2.55 37 2.55 31 2.55 20 2.55 + 44 0.778 0.889 0.227- 43 2.53 40 2.54 26 2.54 10 2.54 18 2.54 16 2.54 32 2.55 21 2.55 + 35 2.55 38 2.55 41 2.55 27 2.55 + 45 0.334 0.334 0.454- 42 2.57 33 2.57 39 2.57 22 2.57 28 2.57 19 2.58 31 2.58 29 2.58 + 20 2.58 + + LATTYP: Found a hexagonal cell. + ALAT = 7.6549965918 + C/A-ratio = 2.3949984178 + + Lattice vectors: + + A1 = ( 5.4129000000, -5.4129000000, -0.0000000000) + A2 = ( 0.0000000000, 5.4129000000, -5.4129000000) + A3 = ( 10.5849693586, 10.5849693586, 10.5849693586) + + +Analysis of symmetry for initial positions (statically): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + hexagonal supercell. + + + Subroutine GETGRP returns: Found 1 space group operations + (whereof 1 operations were pure point group operations) + out of a pool of 24 trial point group operations. + + +The static configuration has the point symmetry C_1 . + + +Analysis of symmetry for dynamics (positions and initial velocities): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + hexagonal supercell. + + + Subroutine GETGRP returns: Found 1 space group operations + (whereof 1 operations were pure point group operations) + out of a pool of 24 trial point group operations. + + +The dynamic configuration has the point symmetry C_1 . + + +Analysis of constrained symmetry for selective dynamics: +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + hexagonal supercell. + + + Subroutine GETGRP returns: Found 1 space group operations + (whereof 1 operations were pure point group operations) + out of a pool of 24 trial point group operations. + + +The constrained configuration has the point symmetry C_1 . + + + KPOINTS: K-Point Grid Created by Matt Darby on 30 + +Automatic generation of k-mesh. +Space group operators: + irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z + 1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + Subroutine IBZKPT returns following result: + =========================================== + + Found 85 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + 0.076923 0.000000 0.000000 2.000000 + 0.153846 0.000000 0.000000 2.000000 + 0.230769 0.000000 0.000000 2.000000 + 0.307692 0.000000 0.000000 2.000000 + 0.384615 0.000000 0.000000 2.000000 + 0.461538 0.000000 0.000000 2.000000 + 0.000000 0.076923 0.000000 2.000000 + 0.076923 0.076923 0.000000 2.000000 + 0.153846 0.076923 0.000000 2.000000 + 0.230769 0.076923 -0.000000 2.000000 + 0.307692 0.076923 0.000000 2.000000 + 0.384615 0.076923 -0.000000 2.000000 + 0.461538 0.076923 -0.000000 2.000000 + -0.461538 0.076923 -0.000000 2.000000 + 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0.047370 -0.037896 2.000000 + 0.000000 0.042633 -0.042633 2.000000 + 0.009474 0.037896 -0.047370 2.000000 + 0.018948 0.033159 -0.052107 2.000000 + + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 85 k-points in BZ NKDIM = 85 number of bands NBANDS= 296 + number of dos NEDOS = 301 number of ions NIONS = 45 + non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 + total plane-waves NPLWV = 300000 + max r-space proj IRMAX = 6660 max aug-charges IRDMAX= 18523 + dimension x,y,z NGX = 50 NGY = 50 NGZ = 120 + dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 240 + support grid NGXF= 100 NGYF= 100 NGZF= 240 + ions per type = 44 1 + NGX,Y,Z is equivalent to a cutoff of 10.86, 10.86, 10.88 a.u. + NGXF,Y,Z is equivalent to a cutoff of 21.72, 21.72, 21.76 a.u. + + + I would recommend the setting: + dimension x,y,z NGX = 50 NGY = 50 NGZ = 120 + SYSTEM = unknown system + POSCAR = POSCAR file for Cu_3x3x5.xsd | Created o + + Startparameter for this run: + NWRITE = 1 write-flag & timer + PREC = accura normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + METAGGA= F non-selfconsistent MetaGGA calc. + + Electronic Relaxation 1 + ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.48 12.48 29.90*2*pi/ulx,y,z + ENINI = 400.0 initial cutoff + ENAUG = 516.5 eV augmentation charge cutoff + NELM = 100; NELMIN= 2; NELMDL=-10 # of ELM steps + EDIFF = 0.1E-06 stopping-criterion for ELM + LREAL = T real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 1 Vosko Wilk Nusair interpolation + ROPT = -0.00020 -0.00020 + Ionic relaxation + EDIFFG = -.1E-01 stopping-criterion for IOM + NSW = 200 number of steps for IOM + NBLOCK = 1; KBLOCK = 200 inner block; outer block + IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 10 steps in history (QN), initial steepest desc. (CG) + ISIF = 2 stress and relaxation + IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 2 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.1250 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.134E-26a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 16.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 63.55102.91 + Ionic Valenz + ZVAL = 11.00 9.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 + NELECT = 493.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 1; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 68 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0010 energy-eigenvalue tresh-hold + EBREAK = 0.84E-10 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 20.68 139.53 + Fermi-wavevector in a.u.,A,eV,Ry = 1.324749 2.503412 23.877670 1.754959 + Thomas-Fermi vector in A = 2.454260 + + Write flags + LWAVE = F write WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT) + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = T correct potential (dipole corrections) + IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = MK GGA type + LEXCH = 43 internal setting for exchange type + VOSKOWN= 1 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + vdW DFT: + LUSE_VDW = T switch on vdW DFT + Zab_VDW =-.8491 correlation parameter + PARAM1 =0.1234 + PARAM2 =1.0000 + PARAM3 =0.0000 + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + LINTERFAST= F fast interpolation + KINTER = 0 interpolate to denser k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = 0.100 relaxation time in fs + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + + + +-------------------------------------------------------------------------------------------------------- + + + conjugate gradient relaxation of ions + using selective dynamics as specified on POSCAR + charge density and potential will be updated during run + non-spin polarized calculation + RMM-DIIS sequential band-by-band and + variant of blocked Davidson during initial phase + perform sub-space diagonalisation + before iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 49 + real space projection scheme for non local part + use partial core corrections + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Methfessel and Paxton Order N= 1 SIGMA = 0.10 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 400.00 + volume of cell : 930.40 + direct lattice vectors reciprocal lattice vectors + 5.412900000 -5.412900000 -0.000000000 0.123162568 -0.061581284 -0.061581284 + 0.000000000 5.412900000 -5.412900000 0.061581284 0.061581284 -0.123162568 + 10.584969359 10.584969359 10.584969359 0.031491195 0.031491195 0.031491195 + + length of vectors + 7.654996592 7.654996592 18.333704726 0.150842724 0.150842724 0.054544350 + + + + 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0.3077 0.4615 0.0000 plane waves: 16884 + k-point 78 : 0.3846 0.4615 0.0000 plane waves: 16850 + k-point 79 : 0.4615 0.4615 0.0000 plane waves: 16856 + k-point 80 : -0.4615 0.4615-0.0000 plane waves: 16856 + k-point 81 : -0.3846 0.4615 0.0000 plane waves: 16868 + k-point 82 : -0.3077 0.4615 0.0000 plane waves: 16897 + k-point 83 : -0.2308 0.4615 0.0000 plane waves: 16885 + k-point 84 : -0.1538 0.4615-0.0000 plane waves: 16897 + k-point 85 : -0.0769 0.4615 0.0000 plane waves: 16868 + + maximum and minimum number of plane-waves per node : 4265 4197 + + maximum number of plane-waves: 16959 + maximum index in each direction: + IXMAX= 12 IYMAX= 12 IZMAX= 29 + IXMIN= -12 IYMIN= -12 IZMIN= -29 + + NGX is ok and might be reduce to 50 + NGY is ok and might be reduce to 50 + NGZ is ok and might be reduce to 118 + + real space projection operators: + total allocation : 31324.50 KBytes + max/ min on nodes : 8136.42 7528.78 + + + parallel 3D FFT for wavefunctions: + minimum data exchange during FFTs selected (reduces bandwidth) + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP on root node 283415. kBytes +======================================================================== + + base : 30000. kBytes + nonlr-proj: 15092. kBytes + fftplans : 5374. kBytes + grid : 8538. kBytes + one-center: 186. kBytes + wavefun : 224225. kBytes + + INWAV: cpu time 0.0001: real time 0.0002 + Broyden mixing: mesh for mixing (old mesh) + NGX = 25 NGY = 25 NGZ = 59 + (NGX =100 NGY =100 NGZ =240) + gives a total of 36875 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 493.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for non-local projection operator 1599 + Maximum index for augmentation-charges 1057 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.182 + Maximum number of real-space cells 4x 4x 2 + Maximum number of reciprocal cells 2x 2x 5 + + FEWALD executed in parallel + FEWALD: cpu time 0.0028: real time 0.0031 + + +----------------------------------------- Iteration 9( 1) --------------------------------------- + + + POTLOK: cpu time 3.3471: real time 3.3550 + SETDIJ: cpu time 0.0098: real time 0.0098 + EDDAV: cpu time 114.7221: real time 114.9403 + DOS: cpu time 0.0140: real time 0.0140 + CHARGE: cpu time 3.9644: real time 3.9669 + MIXING: cpu time 0.0013: real time 0.0013 + -------------------------------------------- + LOOP: cpu time 122.0606: real time 122.2924 + + eigenvalue-minimisations : 50512 + total energy-change (2. order) :-0.1828837E-03 (-0.8101604E-02) + number of electron 492.9999935 magnetization + augmentation part 320.1990901 magnetization + + DIPCOR: dipole corrections for dipol + direction 3 min pos 175, + dipolmoment 0.007876 0.007876 0.007876 electrons x Angstroem + Tr[quadrupol] -4759.793254 + + energy correction for charged system 0.000000 eV + dipol+quadrupol energy correction -0.000018 eV + added-field ion interaction -0.008004 eV (added to PSCEN) + + + free energy = -0.619854430311E+02 energy without entropy= -0.619716644593E+02 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 2) --------------------------------------- + + + POTLOK: cpu time 3.0419: real time 3.0412 + SETDIJ: cpu time 0.0097: real time 0.0097 + EDDIAG: cpu time 16.8908: real time 16.8985 + RMM-DIIS: cpu time 48.2608: real time 48.2987 + ORTHCH: cpu time 2.4787: real time 2.4869 + DOS: cpu time 0.0142: real time 0.0142 + CHARGE: cpu time 3.8998: real time 3.8983 + MIXING: cpu time 0.0014: real time 0.0014 + -------------------------------------------- + LOOP: cpu time 74.6010: real time 74.6553 + + eigenvalue-minimisations : 50455 + total energy-change (2. order) :-0.4134508E-04 (-0.4157693E-04) + number of electron 492.9999935 magnetization + augmentation part 320.1994805 magnetization + + DIPCOR: dipole corrections for dipol + direction 3 min pos 175, + dipolmoment 0.007629 0.007629 0.007629 electrons x Angstroem + Tr[quadrupol] -4759.794694 + + energy correction for charged system 0.000000 eV + dipol+quadrupol energy correction -0.000017 eV + added-field ion interaction -0.007753 eV (added to PSCEN) + + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.3292 + 0.3292 + + free energy = -0.619854843762E+02 energy without entropy= -0.619716855826E+02 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 3) --------------------------------------- + + + POTLOK: cpu time 3.0963: real time 3.0956 + SETDIJ: cpu time 0.0097: real time 0.0098 + EDDIAG: cpu time 16.8912: real time 16.8882 + RMM-DIIS: cpu time 50.8439: real time 50.9052 + ORTHCH: cpu time 2.4859: real time 2.4889 + DOS: cpu time 0.0135: real time 0.0143 + CHARGE: cpu time 3.9012: real time 3.9059 + MIXING: cpu time 0.0015: real time 0.0015 + -------------------------------------------- + LOOP: cpu time 77.2468: real time 77.3159 + + eigenvalue-minimisations : 54058 + total energy-change (2. order) : 0.4826732E-05 (-0.4789778E-05) + number of electron 492.9999935 magnetization + augmentation part 320.1987702 magnetization + + DIPCOR: dipole corrections for dipol + direction 3 min pos 175, + dipolmoment 0.008170 0.008170 0.008170 electrons x Angstroem + Tr[quadrupol] -4759.793501 + + energy correction for charged system 0.000000 eV + dipol+quadrupol energy correction -0.000019 eV + added-field ion interaction -0.008302 eV (added to 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0.251E+01 0.251E+01 0.251E+01 0.909E-12 0.909E-11 0.250E-11 -.251E+01 -.251E+01 -.251E+01 -.132E-01 -.144E-01 -.147E-01 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 1.20287 -0.60143 -0.60143 0.060156 0.062695 0.043997 + 1.20287 1.20287 -2.40573 0.061702 0.042919 0.062354 + 1.20287 3.00717 -4.21003 0.049043 0.056724 0.056376 + 3.00717 -2.40573 -0.60143 0.057516 0.054039 0.057705 + 3.00717 -0.60143 -2.40573 0.042916 0.061871 0.061888 + 3.00717 1.20287 -4.21003 0.057911 0.057521 0.054149 + 4.81147 -4.21003 -0.60143 0.054788 0.056007 0.058547 + 4.81147 -2.40573 -2.40573 0.056424 0.056366 0.049128 + 4.81147 -0.60143 -4.21003 0.057178 0.049980 0.054822 + 1.20287 1.20287 1.20287 -0.071365 -0.054607 -0.042166 + 1.20287 3.00717 -0.60143 -0.070464 -0.041176 -0.053724 + 1.20287 4.81147 -2.40573 -0.047763 -0.049271 -0.049758 + 3.00717 -0.60143 1.20287 -0.052327 -0.071716 -0.041564 + 3.00717 1.20287 -0.60143 -0.056767 -0.058271 -0.057802 + 3.00717 3.00717 -2.40573 -0.051979 -0.040959 -0.071831 + 4.81147 -2.40573 1.20287 -0.045362 -0.046999 -0.047350 + 4.81147 -0.60143 -0.60143 -0.039294 -0.071332 -0.053468 + 4.81147 1.20287 -2.40573 -0.039801 -0.054042 -0.072310 + 10.19434 4.78581 -0.61327 0.002333 -0.002246 -0.003614 + 4.78353 2.97627 2.98251 -0.003104 -0.002665 -0.002366 + 2.99007 2.99357 1.18907 -0.000662 -0.001251 -0.000870 + 6.59446 8.38577 -0.61318 -0.003715 0.001941 -0.003612 + 6.60314 1.18884 2.99015 0.000356 -0.001685 0.000688 + 4.79993 1.18418 1.18915 -0.001227 -0.000481 -0.001229 + 8.39122 1.16948 4.77646 0.000139 0.001574 0.002020 + 8.40912 -0.61752 2.98999 -0.002106 0.000925 0.000781 + 6.61023 -0.60877 1.19514 0.001747 0.001348 0.002991 + 10.19418 1.19305 2.97943 0.001705 -0.003807 -0.002607 + 4.78374 4.78783 1.17075 -0.003427 -0.002515 -0.002751 + 2.99936 4.80147 -0.61150 0.002371 -0.001867 0.002356 + 6.59559 2.97578 1.17041 -0.002908 -0.002223 -0.001952 + 4.79973 2.99363 -0.62046 -0.001463 -0.001053 -0.001344 + 8.41465 2.97274 2.97964 -0.004625 0.002237 -0.002911 + 8.40495 1.18444 1.18546 0.000489 0.000574 -0.003908 + 6.60769 1.19314 -0.61160 -0.001748 0.002678 0.002362 + 4.78426 8.38898 1.16959 0.001455 0.002245 0.003185 + 4.79840 6.59752 -0.62096 -0.004289 0.000316 0.000153 + 2.99916 6.60601 -2.41630 0.002182 0.002678 -0.001780 + 6.59425 6.60625 1.16656 -0.003415 -0.003876 0.002150 + 6.60294 4.79535 -0.61685 0.000680 0.001053 -0.001673 + 4.80578 4.80409 -2.41341 0.002693 0.001143 0.001165 + 8.41441 4.78570 1.16642 -0.004392 -0.002485 0.003113 + 8.40493 2.99091 -0.62131 0.000442 -0.003403 0.001202 + 6.60996 2.99959 -2.41366 0.001648 0.004002 0.002064 + 6.59184 4.78314 2.97683 -0.003670 -0.002906 -0.002603 + ----------------------------------------------------------------------------------- + total drift: -0.013784 -0.013988 -0.018306 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -61.98570046 eV + + energy without entropy= -61.97195010 energy(sigma->0) = -61.98111700 + + d Force = 0.7888641E-04[ 0.553E-04, 0.102E-03] d Energy = 0.8331632E-04-0.443E-05 + d Force =-0.6463147E+01[-0.646E+01,-0.646E+01] d Ewald =-0.6463146E+01-0.115E-05 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.1127: real time 3.1119 + + +-------------------------------------------------------------------------------------------------------- + + + stress matrix after NEB project (eV) + -11.55852 3.47153 3.50465 + 3.47153 -11.51433 3.56816 + 3.50465 3.56816 -11.49602 + FORCES: max atom, RMS 0.005929 0.003205 + FORCE total and by dimension 0.021497 0.004625 + Stress total and by dimension 21.736359 11.558519 + Conjugate gradient step on ions: + trial-energy change: -0.000083 1 .order -0.000079 -0.000102 -0.000055 + (g-gl).g = 0.167E-04 g.g = 0.162E-04 gl.gl = 0.543E-04 + g(Force) = 0.162E-04 g(Stress)= 0.000E+00 ortho =-0.202E-06 + gamma = 0.30764 + trial = 6.35094 + opt step = 10.25119 (harmonic = 13.79954) maximal distance =0.00089013 + next E = -61.985718 (d E = -0.00010) + + +-------------------------------------------------------------------------------------------------------- + + + + reached required accuracy - stopping structural energy minimisation + LOOP+: cpu time 730.8608: real time 732.3733 + 4ORBIT: cpu time 0.0000: real time 0.0000 + + total amount of memory used by VASP on root node 283415. kBytes +======================================================================== + + base : 30000. kBytes + nonlr-proj: 15092. kBytes + fftplans : 5374. kBytes + grid : 8538. kBytes + one-center: 186. kBytes + wavefun : 224225. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 12559.207 + User time (sec): 11991.824 + System time (sec): 567.384 + Elapsed time (sec): 12580.039 + + Maximum memory used (kb): 521544. + Average memory used (kb): 0. + + Minor page faults: 1651814 + Major page faults: 5 + Voluntary context switches: 598500 diff --git a/tests/data/chemical_reaction/RhCu_CH3/INCAR b/tests/data/chemical_reaction/RhCu_CH3/INCAR new file mode 100644 index 0000000..05d7bac --- /dev/null +++ b/tests/data/chemical_reaction/RhCu_CH3/INCAR @@ -0,0 +1,42 @@ +INCAR file from C:\Users\Matt\Documents\Materials Studio Projects\TempProject Files\Documents\PdAu_CH4_PRv2.xsd. Created by Matt Darby on 30-Nov-2017. +INCAR file. Created by M Darby on 30-Nov-2017. +NWRITE = 1 +LWAVE = .FALSE. # write WAVECAR? +LCHARG = .FALSE. # write CHGCAR? +LVTOT = .FALSE. # write LOCPOT? + +GGA = MK # OptB86b-vdW XC-functional used +PARAM1 = 0.1234 +PARAM2 = 1.0000 +LUSE_VDW = .TRUE. +AGGAC = 0.0000 + +IDIPOL = 3 +LDIPOL = .TRUE. + +# Electronic relaxation +ENCUT = 400 # Energy cutoff in eV +# IALGO = 48 # 8: CG, 48: DIIS algorithm for electrons +ALGO = FAST +VOSKOWN = 1 # Default for PBE, RPBE +PREC = ACCURATE +LREAL = AUTO +ROPT = 2e-4 2e-4 2e-4 2e-4 +ISTART = 0 +NELM = 100 +NELMDL = -10 +EDIFF = 1e-7 # This and EDIFFG are the tolerance parameters +ISYM = 2 + +# Ionic relaxation +NSW = 200 # number of steps in optimization (default 0!) +ISIF = 2 # 0: relax ions, 1,2:relax ions,calc stresses, 3:relax ion+cell +IBRION = 2 # 1: quasi-NR, 2:CG algorithm for ions +EDIFFG = -0.01 # For high accuracy, use -0.01 or -0.02 +POTIM = 0.25 # reduce trial step in optimization +ISMEAR = 1 # 0: Gaussian, electron smearing +SIGMA = 0.1 # If gas phase, set to 0.01 + +# Parallel +NPAR = 8 +LPLANE = .TRUE. diff --git a/tests/data/chemical_reaction/RhCu_CH3/OUTCAR b/tests/data/chemical_reaction/RhCu_CH3/OUTCAR new file mode 100644 index 0000000..8044c06 --- /dev/null +++ b/tests/data/chemical_reaction/RhCu_CH3/OUTCAR @@ -0,0 +1,1905 @@ + vasp.5.4.1 24Jun15 (build Dec 04 2015 16:58:54) complex + + executed on IFC91_ompi date 2018.07.16 14:54:21 + running on 32 total cores + distrk: each k-point on 32 cores, 1 groups + distr: one band on NCORES_PER_BAND= 4 cores, 8 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + POTCAR: PAW_PBE Cu 05Jan2001 + POTCAR: PAW_PBE Rh 06Sep2000 + POTCAR: PAW_PBE C 08Apr2002 + POTCAR: PAW_PBE H 15Jun2001 + + ----------------------------------------------------------------------------- +| | +| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | +| | +| You have switched on vdW-DFT. | +| This routine was written and supplied by Jiri Klimes. | +| We recommed that you carefully read and cite the following | +| publication | +| J. Klimes, D.R. Bowler, A. Michelides | +| J. Phys.: Cond Matt. 22 022201 (2010) | +| J. Klimes, D.R. Bowler, A. Michelides | +| Phys. Rev. B. 83, 195131 (2011) | +| and references therein. | +| | + ----------------------------------------------------------------------------- + + POTCAR: PAW_PBE Cu 05Jan2001 + local pseudopotential read in + partial core-charges read in + atomic valenz-charges read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE Rh 06Sep2000 + local pseudopotential read in + partial core-charges read in + atomic valenz-charges read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE C 08Apr2002 + local pseudopotential read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + POTCAR: PAW_PBE H 15Jun2001 + local pseudopotential read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 3 + number of lm-projection operators is LMMAX = 5 + + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 16.25 + optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry + Optimized for a Real-space Cutoff 1.55 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 2 9 10.239 4.977 0.78E-05 0.33E-04 0.53E-07 + 2 9 10.239 13.467 0.10E-03 0.30E-03 0.20E-06 + 0 10 10.239 13.303 0.19E-04 0.19E-05 0.69E-08 + 0 10 10.239 44.613 0.65E-04 0.24E-05 0.85E-07 + 1 9 10.239 5.276 0.25E-04 0.19E-04 0.22E-07 + 1 9 10.239 7.322 0.84E-04 0.97E-04 0.11E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 15.12 + optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry + Optimized for a Real-space Cutoff 1.70 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 2 9 10.129 3.971 0.16E-04 0.22E-05 0.64E-07 + 2 9 10.129 27.544 0.10E-03 0.24E-04 0.29E-06 + 0 10 10.129 20.781 0.20E-04 0.19E-06 0.11E-07 + 0 10 10.129 69.103 0.45E-04 0.21E-04 0.91E-07 + 1 10 10.129 7.864 0.65E-05 0.54E-05 0.31E-07 + 1 10 10.129 10.811 0.30E-04 0.39E-05 0.12E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 25.13 + optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry + Optimized for a Real-space Cutoff 1.51 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 9 10.053 5.582 0.29E-04 0.95E-05 0.10E-06 + 0 9 10.053 69.432 0.19E-03 0.21E-03 0.38E-06 + 1 9 10.053 2.780 0.26E-04 0.49E-04 0.22E-06 + 1 9 10.053 4.549 0.59E-04 0.62E-04 0.43E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 34.20 + optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry + Optimized for a Real-space Cutoff 1.34 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 8 9.919 4.436 0.31E-04 0.59E-04 0.66E-07 + 0 8 9.919 16.131 0.16E-03 0.20E-03 0.35E-06 + 1 8 9.919 4.654 0.19E-03 0.46E-03 0.40E-06 + + ----------------------------------------------------------------------------- +| | +| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | +| | +| You enforced a specific xc-type in the INCAR file, | +| a different type was found on the POTCAR file | +| I HOPE YOU KNOW, WHAT YOU ARE DOING | +| | + ----------------------------------------------------------------------------- + + PAW_PBE Cu 05Jan2001 : + energy of atom 1 EATOM=-1390.9800 + kinetic energy error for atom= 0.0117 (will be added to EATOM!!) + PAW_PBE Rh 06Sep2000 : + energy of atom 2 EATOM= -616.5493 + kinetic energy error for atom= 0.0043 (will be added to EATOM!!) + PAW_PBE C 08Apr2002 : + energy of atom 3 EATOM= -147.1560 + kinetic energy error for atom= 0.0288 (will be added to EATOM!!) + PAW_PBE H 15Jun2001 : + energy of atom 4 EATOM= -12.4884 + kinetic energy error for atom= 0.0098 (will be added to EATOM!!) + + + POSCAR: POSCAR file for Cu_3x3x5.xsd | Created o + positions in direct lattice + velocities in cartesian coordinates + exchange correlation table for LEXCH = 43 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + VTST: version 3.1, (03/28/14) + + CHAIN: initializing optimizer + + OPT: Using VASP Conjugate-Gradient optimizer + CHAIN: Read ICHAIN 0 + + POSCAR: POSCAR file for Cu_3x3x5.xsd | Created o + positions in direct lattice + velocities in cartesian coordinates + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.222 0.111 0.000- 2 2.55 7 2.55 5 2.55 9 2.55 4 2.55 3 2.55 10 2.55 14 2.55 + 13 2.55 + 2 0.222 0.444 0.000- 1 2.55 8 2.55 7 2.55 3 2.55 5 2.55 6 2.55 11 2.55 14 2.55 + 15 2.55 + 3 0.222 0.778 0.000- 9 2.55 8 2.55 6 2.55 1 2.55 2 2.55 4 2.55 12 2.55 13 2.55 + 15 2.55 + 4 0.556 0.111 0.000- 5 2.55 8 2.55 6 2.55 7 2.55 1 2.55 3 2.55 13 2.55 16 2.55 + 17 2.55 + 5 0.556 0.444 0.000- 4 2.55 1 2.55 17 2.55 6 2.55 8 2.55 2 2.55 9 2.55 14 2.55 + 18 2.55 + 6 0.556 0.778 0.000- 3 2.55 4 2.55 5 2.55 9 2.55 7 2.55 2 2.55 15 2.55 16 2.55 + 18 2.55 + 7 0.889 0.111 0.000- 1 2.55 8 2.55 2 2.55 4 2.55 9 2.55 6 2.55 10 2.55 11 2.55 + 16 2.55 + 8 0.889 0.444 0.000- 2 2.55 7 2.55 4 2.55 3 2.55 11 2.55 9 2.55 5 2.55 12 2.55 + 17 2.55 + 9 0.889 0.778 0.000- 3 2.55 1 2.55 6 2.55 7 2.55 8 2.55 5 2.55 10 2.55 12 2.55 + 18 2.55 + 10 0.000 0.000 0.114- 21 2.55 44 2.55 13 2.55 16 2.55 11 2.55 12 2.55 14 2.55 18 2.55 + 9 2.55 1 2.55 7 2.55 38 2.55 + 11 0.000 0.333 0.114- 21 2.55 30 2.55 27 2.55 12 2.55 15 2.55 8 2.55 14 2.55 10 2.55 + 17 2.55 16 2.55 2 2.55 7 2.55 + 12 0.000 0.667 0.114- 38 2.55 30 2.55 35 2.55 11 2.55 17 2.55 15 2.55 10 2.55 18 2.55 + 13 2.55 3 2.55 8 2.55 9 2.55 + 13 0.333 0.000 0.114- 24 2.55 41 2.55 16 2.55 17 2.55 14 2.55 15 2.55 10 2.55 12 2.55 + 3 2.55 4 2.55 1 2.55 38 2.55 + 14 0.333 0.333 0.114- 32 2.54 24 2.55 21 2.55 17 2.55 15 2.55 18 2.55 11 2.55 13 2.55 + 10 2.55 1 2.55 2 2.55 5 2.55 + 15 0.333 0.667 0.114- 32 2.55 41 2.55 14 2.55 18 2.55 16 2.55 11 2.55 13 2.55 12 2.55 + 2 2.55 6 2.55 3 2.55 30 2.55 + 16 0.667 0.000 0.114- 27 2.55 44 2.55 41 2.55 13 2.55 15 2.55 10 2.55 17 2.55 18 2.55 + 11 2.55 6 2.55 4 2.55 7 2.55 + 17 0.667 0.333 0.114- 24 2.55 27 2.55 35 2.55 18 2.55 14 2.55 13 2.55 12 2.55 5 2.55 + 11 2.55 16 2.55 4 2.55 8 2.55 + 18 0.667 0.667 0.114- 44 2.55 32 2.55 15 2.55 17 2.55 14 2.55 16 2.55 12 2.55 10 2.55 + 5 2.55 6 2.55 9 2.55 35 2.55 + 19 0.997 0.997 0.453- 42 2.52 43 2.53 36 2.54 25 2.54 26 2.55 22 2.57 20 2.57 28 2.57 + 45 2.57 + 20 0.222 0.111 0.339- 38 2.53 24 2.53 21 2.53 23 2.55 31 2.55 26 2.55 29 2.55 37 2.55 + 43 2.55 19 2.57 22 2.57 45 2.67 + 21 0.111 0.222 0.227- 29 2.53 20 2.53 26 2.54 10 2.55 14 2.55 11 2.55 32 2.55 24 2.55 + 27 2.55 44 2.55 38 2.55 30 2.55 + 22 0.333 0.997 0.454- 39 2.52 37 2.53 36 2.54 25 2.54 23 2.55 19 2.57 20 2.57 45 2.57 + 33 2.57 + 23 0.555 0.111 0.340- 25 2.54 41 2.54 27 2.54 24 2.54 34 2.55 37 2.55 20 2.55 33 2.55 + 31 2.55 22 2.55 40 2.56 26 2.56 + 24 0.444 0.222 0.227- 31 2.53 20 2.53 23 2.54 13 2.55 14 2.55 17 2.55 21 2.55 32 2.55 + 41 2.55 27 2.55 38 2.55 35 2.56 + 25 0.666 0.999 0.452- 40 2.54 26 2.54 23 2.54 33 2.54 19 2.54 39 2.54 42 2.54 22 2.54 + 28 2.55 + 26 0.889 0.111 0.340- 25 2.54 44 2.54 21 2.54 27 2.54 43 2.55 34 2.55 29 2.55 20 2.55 + 28 2.55 19 2.55 40 2.56 23 2.56 + 27 0.778 0.222 0.227- 23 2.54 34 2.54 26 2.54 16 2.55 17 2.55 11 2.55 30 2.55 35 2.55 + 41 2.55 21 2.55 44 2.55 24 2.55 + 28 0.998 0.333 0.454- 33 2.52 34 2.53 36 2.54 25 2.55 26 2.55 39 2.57 29 2.57 45 2.57 + 19 2.57 + 29 0.222 0.444 0.339- 21 2.53 30 2.53 32 2.53 40 2.55 26 2.55 31 2.55 20 2.55 34 2.55 + 37 2.55 39 2.57 28 2.57 45 2.67 + 30 0.111 0.555 0.227- 29 2.53 37 2.54 35 2.55 38 2.55 34 2.55 12 2.55 11 2.55 27 2.55 + 41 2.55 15 2.55 32 2.55 21 2.55 + 31 0.555 0.444 0.339- 24 2.53 35 2.53 32 2.53 40 2.55 20 2.55 29 2.55 23 2.55 43 2.55 + 34 2.55 42 2.57 33 2.57 45 2.67 + 32 0.444 0.555 0.227- 29 2.53 31 2.53 40 2.54 14 2.54 15 2.55 18 2.55 21 2.55 24 2.55 + 41 2.55 44 2.55 30 2.55 35 2.56 + 33 0.669 0.333 0.453- 28 2.52 34 2.53 36 2.54 25 2.54 23 2.55 42 2.57 31 2.57 22 2.57 + 45 2.57 + 34 0.888 0.443 0.340- 33 2.53 28 2.53 36 2.54 27 2.54 30 2.55 35 2.55 23 2.55 26 2.55 + 29 2.55 31 2.55 37 2.56 43 2.56 + 35 0.778 0.555 0.227- 31 2.53 43 2.54 30 2.55 38 2.55 34 2.55 12 2.55 17 2.55 44 2.55 + 27 2.55 18 2.55 32 2.56 24 2.56 + 36 1.000 0.666 0.453- 33 2.54 39 2.54 19 2.54 34 2.54 43 2.54 28 2.54 22 2.54 42 2.54 + 37 2.54 + 37 0.223 0.777 0.340- 39 2.53 22 2.53 36 2.54 41 2.54 30 2.54 38 2.55 23 2.55 40 2.55 + 20 2.55 29 2.55 43 2.56 34 2.56 + 38 0.111 0.888 0.227- 20 2.53 35 2.55 30 2.55 37 2.55 43 2.55 12 2.55 44 2.55 41 2.55 + 10 2.55 13 2.55 21 2.55 24 2.55 + 39 0.333 0.668 0.453- 22 2.52 37 2.53 36 2.54 25 2.54 40 2.55 28 2.57 29 2.57 42 2.57 + 45 2.57 + 40 0.555 0.776 0.340- 25 2.54 32 2.54 44 2.54 41 2.54 43 2.55 31 2.55 37 2.55 29 2.55 + 39 2.55 42 2.55 23 2.56 26 2.56 + 41 0.444 0.888 0.227- 23 2.54 40 2.54 37 2.54 15 2.55 13 2.55 16 2.55 30 2.55 38 2.55 + 44 2.55 27 2.55 32 2.55 24 2.55 + 42 0.669 0.668 0.454- 19 2.52 43 2.53 36 2.54 25 2.54 40 2.55 33 2.57 31 2.57 45 2.57 + 39 2.57 + 43 0.888 0.777 0.341- 19 2.53 42 2.53 36 2.54 35 2.54 44 2.55 38 2.55 26 2.55 40 2.55 + 31 2.55 20 2.55 37 2.56 34 2.56 + 44 0.778 0.888 0.227- 26 2.54 40 2.54 43 2.55 18 2.55 16 2.55 10 2.55 35 2.55 38 2.55 + 41 2.55 21 2.55 27 2.55 32 2.55 + 45 0.333 0.332 0.461- 46 2.09 28 2.57 42 2.57 22 2.57 19 2.57 33 2.57 39 2.57 20 2.67 + 31 2.67 29 2.67 + 46 0.333 0.331 0.575- 47 1.10 48 1.10 49 1.10 45 2.09 + 47 0.386 0.486 0.595- 46 1.10 + 48 0.435 0.279 0.595- 46 1.10 + 49 0.179 0.229 0.595- 46 1.10 + + LATTYP: Found a hexagonal cell. + ALAT = 7.6549965918 + C/A-ratio = 2.3949984178 + + Lattice vectors: + + A1 = ( 5.4129000000, -5.4129000000, -0.0000000000) + A2 = ( 0.0000000000, 5.4129000000, -5.4129000000) + A3 = ( 10.5849693586, 10.5849693586, 10.5849693586) + + +Analysis of symmetry for initial positions (statically): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + hexagonal supercell. + + + Subroutine GETGRP returns: Found 1 space group operations + (whereof 1 operations were pure point group operations) + out of a pool of 24 trial point group operations. + + +The static configuration has the point symmetry C_1 . + + +Analysis of symmetry for dynamics (positions and initial velocities): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + hexagonal supercell. + + + Subroutine GETGRP returns: Found 1 space group operations + (whereof 1 operations were pure point group operations) + out of a pool of 24 trial point group operations. + + +The dynamic configuration has the point symmetry C_1 . + + +Analysis of constrained symmetry for selective dynamics: +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + hexagonal supercell. + + + Subroutine GETGRP returns: Found 1 space group operations + (whereof 1 operations were pure point group operations) + out of a pool of 24 trial point group operations. + + +The constrained configuration has the point symmetry C_1 . + + + KPOINTS: K-Point Grid Created by Matt Darby on 30 + +Automatic generation of k-mesh. +Space group operators: + irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z + 1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + Subroutine IBZKPT returns following result: + =========================================== + + Found 85 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + 0.076923 0.000000 0.000000 2.000000 + 0.153846 0.000000 0.000000 2.000000 + 0.230769 0.000000 0.000000 2.000000 + 0.307692 0.000000 0.000000 2.000000 + 0.384615 0.000000 0.000000 2.000000 + 0.461538 0.000000 0.000000 2.000000 + 0.000000 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2.000000 + 0.047370 0.018948 -0.066318 2.000000 + 0.056844 0.014211 -0.071055 2.000000 + 0.066318 0.009474 -0.075792 2.000000 + 0.075792 0.004737 -0.080529 2.000000 + 0.085266 0.000000 -0.085266 2.000000 + -0.028422 0.056844 -0.028422 2.000000 + -0.018948 0.052107 -0.033159 2.000000 + -0.009474 0.047370 -0.037896 2.000000 + 0.000000 0.042633 -0.042633 2.000000 + 0.009474 0.037896 -0.047370 2.000000 + 0.018948 0.033159 -0.052107 2.000000 + + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 85 k-points in BZ NKDIM = 85 number of bands NBANDS= 304 + number of dos NEDOS = 301 number of ions NIONS = 49 + non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 + total plane-waves NPLWV = 300000 + max r-space proj IRMAX = 6660 max aug-charges IRDMAX= 18523 + dimension x,y,z NGX = 50 NGY = 50 NGZ = 120 + dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 240 + support grid NGXF= 100 NGYF= 100 NGZF= 240 + ions per type = 44 1 1 3 + NGX,Y,Z is equivalent to a cutoff of 10.86, 10.86, 10.88 a.u. + NGXF,Y,Z is equivalent to a cutoff of 21.72, 21.72, 21.76 a.u. + + + I would recommend the setting: + dimension x,y,z NGX = 50 NGY = 50 NGZ = 120 + SYSTEM = unknown system + POSCAR = POSCAR file for Cu_3x3x5.xsd | Created o + + Startparameter for this run: + NWRITE = 1 write-flag & timer + PREC = accura normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + METAGGA= F non-selfconsistent MetaGGA calc. + + Electronic Relaxation 1 + ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.48 12.48 29.90*2*pi/ulx,y,z + ENINI = 400.0 initial cutoff + ENAUG = 644.9 eV augmentation charge cutoff + NELM = 100; NELMIN= 2; NELMDL=-10 # of ELM steps + EDIFF = 0.1E-06 stopping-criterion for ELM + LREAL = T real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 1 Vosko Wilk Nusair interpolation + ROPT = -0.00020 -0.00020 -0.00020 -0.00020 + Ionic relaxation + EDIFFG = -.1E-01 stopping-criterion for IOM + NSW = 200 number of steps for IOM + NBLOCK = 1; KBLOCK = 200 inner block; outer block + IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 1 steps in history (QN), initial steepest desc. (CG) + ISIF = 2 stress and relaxation + IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 2 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.2500 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.134E-26a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 16.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 63.55102.91 12.01 1.00 + Ionic Valenz + ZVAL = 11.00 9.00 4.00 1.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 1.00 1.00 + NELECT = 500.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 1; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 68 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0010 energy-eigenvalue tresh-hold + EBREAK = 0.82E-10 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 18.99 128.14 + Fermi-wavevector in a.u.,A,eV,Ry = 1.330989 2.515205 24.103161 1.771532 + Thomas-Fermi vector in A = 2.460034 + + Write flags + LWAVE = F write WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT) + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = T correct potential (dipole corrections) + IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = MK GGA type + LEXCH = 43 internal setting for exchange type + VOSKOWN= 1 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + vdW DFT: + LUSE_VDW = T switch on vdW DFT + Zab_VDW =-.8491 correlation parameter + PARAM1 =0.1234 + PARAM2 =1.0000 + PARAM3 =0.0000 + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + LINTERFAST= F fast interpolation + KINTER = 0 interpolate to denser k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = 0.100 relaxation time in fs + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + + + +-------------------------------------------------------------------------------------------------------- + + + conjugate gradient relaxation of ions + using selective dynamics as specified on POSCAR + charge density and potential will be updated during run + non-spin polarized calculation + RMM-DIIS sequential band-by-band and + variant of blocked Davidson during initial phase + perform sub-space diagonalisation + before iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 54 + real space projection scheme for non local part + use partial core corrections + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Methfessel and Paxton Order N= 1 SIGMA = 0.10 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 400.00 + volume of cell : 930.40 + direct lattice vectors reciprocal lattice vectors + 5.412900000 -5.412900000 -0.000000000 0.123162568 -0.061581284 -0.061581284 + 0.000000000 5.412900000 -5.412900000 0.061581284 0.061581284 -0.123162568 + 10.584969359 10.584969359 10.584969359 0.031491195 0.031491195 0.031491195 + + length of vectors + 7.654996592 7.654996592 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in each direction: + IXMAX= 12 IYMAX= 12 IZMAX= 29 + IXMIN= -12 IYMIN= -12 IZMIN= -29 + + NGX is ok and might be reduce to 50 + NGY is ok and might be reduce to 50 + NGZ is ok and might be reduce to 118 + + real space projection operators: + total allocation : 31973.22 KBytes + max/ min on nodes : 8299.47 7691.30 + + + parallel 3D FFT for wavefunctions: + minimum data exchange during FFTs selected (reduces bandwidth) + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP on root node 292098. kBytes +======================================================================== + + base : 30000. kBytes + nonlr-proj: 15736. kBytes + fftplans : 5374. kBytes + grid : 10087. kBytes + one-center: 202. kBytes + wavefun : 230699. kBytes + + INWAV: cpu time 0.0000: real time 0.0000 + Broyden mixing: mesh for mixing (old mesh) + NGX = 25 NGY = 25 NGZ = 59 + (NGX =100 NGY =100 NGZ =240) + gives a total of 36875 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 500.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for non-local projection operator 1594 + Maximum index for augmentation-charges 1056 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.182 + Maximum number of real-space cells 4x 4x 2 + Maximum number of reciprocal cells 2x 2x 5 + + FEWALD executed in parallel + FEWALD: cpu time 0.0031: real time 0.0122 + + +----------------------------------------- Iteration 9( 1) --------------------------------------- + + + POTLOK: cpu time 3.7702: real time 3.7707 + SETDIJ: cpu time 0.0106: real time 0.0106 + EDDAV: cpu time 133.1438: real time 133.2979 + DOS: cpu time 0.0135: real time 0.0135 + CHARGE: cpu time 4.2500: real time 4.2507 + MIXING: cpu time 0.0013: real time 0.0013 + -------------------------------------------- + LOOP: cpu time 141.1919: real time 141.3499 + + eigenvalue-minimisations : 51680 + total energy-change (2. order) : 0.1973548E-03 (-0.2400216E+00) + number of electron 499.9999835 magnetization + augmentation part 320.3219921 magnetization + + DIPCOR: dipole corrections for dipol + direction 3 min pos 180, + dipolmoment -0.017451 -0.017451 -0.017451 electrons x Angstroem + Tr[quadrupol] -4854.421746 + + energy correction for charged system 0.000000 eV + dipol+quadrupol energy correction -0.000089 eV + added-field ion interaction -0.811776 eV (added to PSCEN) + + + free energy = -0.816911557145E+02 energy without entropy= -0.816793255056E+02 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 2) --------------------------------------- + + + POTLOK: cpu time 3.6261: real time 3.6268 + SETDIJ: cpu time 0.0099: real time 0.0099 + EDDIAG: cpu time 19.0673: real time 19.0850 + RMM-DIIS: cpu time 50.7013: real time 50.7609 + ORTHCH: cpu time 3.0367: real time 3.0372 + DOS: cpu time 0.0134: real time 0.0134 + CHARGE: cpu time 4.1376: real time 4.1380 + MIXING: cpu time 0.0014: real time 0.0014 + -------------------------------------------- + LOOP: cpu time 80.5963: real time 80.6866 + + eigenvalue-minimisations : 51805 + total energy-change (2. order) :-0.7698074E-03 (-0.9585791E-03) + number of electron 499.9999835 magnetization + augmentation part 320.3376179 magnetization + + DIPCOR: dipole corrections for dipol + direction 3 min pos 180, + dipolmoment -0.019060 -0.019060 -0.019060 electrons x Angstroem + Tr[quadrupol] -4854.425170 + + energy correction for charged system 0.000000 eV + dipol+quadrupol energy correction -0.000106 eV + added-field ion interaction -0.886637 eV (added to PSCEN) + + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4260 + 0.4260 + + free energy = -0.816919255219E+02 energy without entropy= -0.816797197076E+02 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 3) --------------------------------------- + + + POTLOK: cpu time 3.3023: real time 3.3028 + SETDIJ: cpu time 0.0104: real time 0.0146 + EDDIAG: cpu time 19.6335: real time 19.6661 + RMM-DIIS: cpu time 52.1911: real time 52.2286 + ORTHCH: cpu time 2.8567: real time 2.8571 + DOS: cpu time 0.0136: real time 0.0136 + CHARGE: cpu time 4.1078: real time 4.1082 + MIXING: cpu time 0.0015: real time 0.0015 + -------------------------------------------- + LOOP: cpu time 82.1196: real time 82.2000 + + eigenvalue-minimisations : 52930 + total energy-change (2. order) : 0.2721252E-04 (-0.8821947E-04) + number of electron 499.9999835 magnetization + augmentation part 320.3328055 magnetization + + DIPCOR: dipole corrections for dipol + direction 3 min pos 180, + dipolmoment -0.014870 -0.014870 -0.014870 electrons x Angstroem + Tr[quadrupol] -4854.421262 + + energy correction for charged system 0.000000 eV + dipol+quadrupol energy correction -0.000065 eV + added-field ion interaction -0.691733 eV (added to PSCEN) + + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.6394 + 1.0672 0.2116 + + free energy = -0.816918983094E+02 energy without entropy= -0.816801497565E+02 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 4) --------------------------------------- + + + POTLOK: cpu time 3.8186: real time 3.8192 + SETDIJ: cpu time 0.0104: real time 0.0146 + EDDIAG: cpu time 20.4624: real time 20.4801 + RMM-DIIS: cpu time 51.5072: real time 51.5457 + ORTHCH: cpu time 2.9693: real time 2.9698 + DOS: cpu time 0.0137: real time 0.0137 + CHARGE: cpu time 4.1459: real time 4.1467 + MIXING: cpu time 0.0015: real time 0.0015 + -------------------------------------------- + LOOP: cpu time 82.9316: real time 82.9984 + + eigenvalue-minimisations : 52018 + total energy-change (2. order) : 0.3052081E-03 (-0.3188239E-04) + number of electron 499.9999835 magnetization + augmentation part 320.3304713 magnetization + + DIPCOR: dipole corrections for dipol + direction 3 min pos 180, + dipolmoment -0.018767 -0.018767 -0.018767 electrons x Angstroem + Tr[quadrupol] -4854.417098 + + energy correction for charged system 0.000000 eV + dipol+quadrupol energy correction -0.000103 eV + added-field ion interaction -0.872993 eV (added to PSCEN) + + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8395 + 1.9643 0.4177 0.1365 + + free energy = -0.816915931013E+02 energy without entropy= -0.816797111286E+02 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 5) --------------------------------------- + + + POTLOK: cpu time 3.1693: real time 3.1698 + SETDIJ: cpu time 0.0100: real time 0.0100 + EDDIAG: cpu time 18.9744: real time 19.0366 + RMM-DIIS: cpu time 50.7758: real time 50.8247 + ORTHCH: cpu time 2.8988: real time 2.8993 + DOS: cpu time 0.0135: real time 0.0135 + CHARGE: cpu time 4.1145: real time 4.1362 + MIXING: cpu time 0.0016: real time 0.0016 + -------------------------------------------- + LOOP: cpu time 79.9608: real time 80.1060 + + eigenvalue-minimisations : 52002 + total energy-change (2. order) : 0.1453642E-03 (-0.2207650E-04) + number of electron 499.9999835 magnetization + augmentation part 320.3254954 magnetization + + DIPCOR: dipole corrections for dipol + direction 3 min pos 180, + dipolmoment -0.017921 -0.017921 -0.017921 electrons x Angstroem + Tr[quadrupol] -4854.437373 + + energy correction for charged system 0.000000 eV + dipol+quadrupol energy correction -0.000094 eV + added-field ion interaction -0.833647 eV (added to PSCEN) + + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8833 + 2.3136 0.7160 0.3635 0.1399 + + free energy = -0.816914477371E+02 energy without entropy= -0.816794387003E+02 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 6) --------------------------------------- + + + POTLOK: cpu time 3.6467: real time 3.6473 + SETDIJ: cpu time 0.0101: real time 0.0101 + EDDIAG: cpu time 19.8860: real time 19.9745 + RMM-DIIS: cpu time 51.0233: real time 51.1544 + ORTHCH: cpu time 3.0450: real time 3.0451 + DOS: cpu time 0.0132: real time 0.0132 + CHARGE: cpu time 4.4198: real time 4.4200 + MIXING: cpu time 0.0020: real time 0.0020 + -------------------------------------------- + LOOP: cpu time 82.0487: real time 82.2741 + + eigenvalue-minimisations : 51922 + total energy-change (2. order) : 0.1277913E-04 (-0.1157341E-04) + number of electron 499.9999835 magnetization + augmentation part 320.3319034 magnetization + + DIPCOR: dipole corrections for dipol + direction 3 min pos 180, + dipolmoment -0.017788 -0.017788 -0.017788 electrons x Angstroem + Tr[quadrupol] -4854.428371 + + energy correction for charged system 0.000000 eV + dipol+quadrupol energy correction -0.000092 eV + added-field ion interaction -0.827452 eV (added to PSCEN) + + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8436 + 2.3155 0.9895 0.1408 0.4591 0.3129 + + free energy = -0.816914349580E+02 energy without entropy= -0.816795724550E+02 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 7) --------------------------------------- + + + POTLOK: cpu time 3.6233: real time 3.6236 + SETDIJ: cpu time 0.0116: real time 0.0116 + EDDIAG: cpu time 20.6126: real time 20.7009 + RMM-DIIS: cpu time 51.1614: real time 51.3002 + ORTHCH: cpu time 2.9978: real time 2.9980 + DOS: cpu time 0.0135: real time 0.0135 + CHARGE: cpu time 4.0749: real time 4.0750 + MIXING: cpu time 0.0018: real time 0.0018 + -------------------------------------------- + LOOP: cpu time 82.4995: real time 82.7321 + + eigenvalue-minimisations : 51815 + total energy-change (2. order) : 0.7124283E-05 (-0.3189631E-05) + number of electron 499.9999835 magnetization + augmentation part 320.3310564 magnetization + + DIPCOR: dipole corrections for dipol + direction 3 min pos 180, + dipolmoment -0.017489 -0.017489 -0.017489 electrons x Angstroem + Tr[quadrupol] -4854.430326 + + energy correction for charged system 0.000000 eV + dipol+quadrupol energy correction -0.000089 eV + added-field ion interaction -0.813551 eV (added to PSCEN) + + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8097 + 2.2637 1.0886 0.6778 0.1404 0.3678 0.3199 + + free energy = -0.816914278337E+02 energy without entropy= -0.816795095904E+02 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 8) --------------------------------------- + + + POTLOK: cpu time 3.3327: real time 3.3329 + SETDIJ: cpu time 0.0105: real time 0.0146 + EDDIAG: cpu time 18.9578: real time 18.9920 + RMM-DIIS: cpu time 50.6907: real time 50.7104 + ORTHCH: cpu time 3.0005: real time 3.0236 + DOS: cpu time 0.0126: real time 0.0127 + CHARGE: cpu time 4.4166: real time 4.4169 + MIXING: cpu time 0.0018: real time 0.0018 + -------------------------------------------- + LOOP: cpu time 80.4260: real time 80.5208 + + eigenvalue-minimisations : 51612 + total energy-change (2. order) : 0.4470094E-05 (-0.5539574E-06) + number of electron 499.9999835 magnetization + augmentation part 320.3300776 magnetization + + DIPCOR: dipole corrections for dipol + direction 3 min pos 180, + dipolmoment -0.017729 -0.017729 -0.017729 electrons x Angstroem + Tr[quadrupol] -4854.430336 + + energy correction for charged system 0.000000 eV + dipol+quadrupol energy correction -0.000092 eV + added-field ion interaction -0.824718 eV (added to PSCEN) + + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8181 + 2.3101 1.0980 0.9572 0.1404 0.5480 0.3666 0.3060 + + free energy = -0.816914233636E+02 energy without entropy= -0.816795026744E+02 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 9) --------------------------------------- + + + POTLOK: cpu time 3.5525: real time 3.5530 + SETDIJ: cpu time 0.0110: real time 0.0111 + EDDIAG: cpu time 20.5556: real time 20.6122 + 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-0.001260 0.001223 -0.000795 + 4.78589 4.78399 1.18130 -0.000000 -0.000107 -0.000442 + 2.99468 4.80359 -0.61213 -0.000510 -0.002775 -0.000818 + 6.58887 2.98180 1.18086 -0.000051 0.000298 0.000164 + 4.79902 2.99465 -0.61291 0.001033 0.000854 0.000896 + 8.40075 2.96070 2.97663 0.001090 -0.001430 -0.001021 + 8.39882 1.18085 1.18612 -0.000260 -0.000133 -0.000594 + 6.60818 1.19036 -0.61202 -0.002333 -0.000691 -0.000898 + 10.18929 2.97146 1.17195 0.000686 0.000130 -0.000735 + 4.79139 6.59427 -0.61982 0.000088 -0.000224 -0.001095 + 2.99466 6.60325 -2.41181 -0.000810 -0.000814 -0.002723 + 6.58094 6.59534 1.16149 -0.000701 0.000723 -0.002313 + 6.59196 4.78729 -0.61900 0.002559 0.002408 0.001751 + 4.80136 4.80032 -2.41507 -0.000262 -0.000190 -0.000421 + 8.39990 4.77733 1.16387 0.001236 -0.000409 -0.001629 + 8.39857 2.98676 -0.61943 -0.000256 0.000068 -0.001099 + 6.60452 2.99678 -2.41509 0.000169 -0.000128 -0.000401 + 6.66462 4.85917 3.06009 0.002114 0.001586 0.000421 + 7.87740 6.06429 4.27995 -0.005028 -0.005743 -0.006326 + 8.37438 6.82010 3.65138 0.001021 -0.000614 -0.001897 + 8.63108 5.43141 4.77465 -0.000860 -0.000677 0.001368 + 7.24663 6.55860 5.03561 -0.002154 0.001907 -0.000969 + ----------------------------------------------------------------------------------- + total drift: -0.022467 -0.024459 -0.025086 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -81.69643758 eV + + energy without entropy= -81.68451334 energy(sigma->0) = -81.69246283 + + d Force = 0.3601851E-04[ 0.131E-04, 0.589E-04] d Energy = 0.3553344E-04 0.485E-06 + d Force = 0.6654172E+01[ 0.665E+01, 0.665E+01] d Ewald = 0.6654176E+01-0.351E-05 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.8134: real time 3.8151 + + +-------------------------------------------------------------------------------------------------------- + + + stress matrix after NEB project (eV) + -11.75883 3.55697 3.49003 + 3.55697 -11.74652 3.49880 + 3.49003 3.49880 -11.79875 + FORCES: max atom, RMS 0.009914 0.002450 + FORCE total and by dimension 0.017150 0.006326 + Stress total and by dimension 22.127115 11.798755 + + +-------------------------------------------------------------------------------------------------------- + + + + reached required accuracy - stopping structural energy minimisation + LOOP+: cpu time 696.9607: real time 698.2358 + 4ORBIT: cpu time 0.0000: real time 0.0000 + + total amount of memory used by VASP on root node 292098. kBytes +======================================================================== + + base : 30000. kBytes + nonlr-proj: 15736. kBytes + fftplans : 5374. kBytes + grid : 10087. kBytes + one-center: 202. kBytes + wavefun : 230699. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 37951.500 + User time (sec): 36421.022 + System time (sec): 1530.479 + Elapsed time (sec): 38088.511 + + Maximum memory used (kb): 530776. + Average memory used (kb): 0. + + Minor page faults: 4270371 + Major page faults: 69 + Voluntary context switches: 1790336 diff --git a/tests/data/chemical_reaction/RhCu_CH3_H/INCAR b/tests/data/chemical_reaction/RhCu_CH3_H/INCAR new file mode 100644 index 0000000..d50df61 --- /dev/null +++ b/tests/data/chemical_reaction/RhCu_CH3_H/INCAR @@ -0,0 +1,43 @@ +INCAR file from C:\Users\Matt\Documents\Materials Studio Projects\TempProject Files\Documents\PdAu_CH4_PRv2.xsd. Created by Matt Darby on 30-Nov-2017. +INCAR file. Created by M Darby on 30-Nov-2017. +NWRITE = 1 +LWAVE = .FALSE. # write WAVECAR? +LCHARG = .FALSE. # write CHGCAR? +LVTOT = .FALSE. # write LOCPOT? + +GGA = MK # OptB86b-vdW XC-functional used +PARAM1 = 0.1234 +PARAM2 = 1.0000 +LUSE_VDW = .TRUE. +AGGAC = 0.0000 + +IDIPOL = 3 +LDIPOL = .TRUE. + +# Electronic relaxation +ENCUT = 400 # Energy cutoff in eV +# IALGO = 48 # 8: CG, 48: DIIS algorithm for electrons +ALGO = FAST +VOSKOWN = 1 # Default for PBE, RPBE +PREC = ACCURATE +LREAL = AUTO +ROPT = 2e-4 2e-4 2e-4 2e-4 +ISTART = 0 +NELM = 100 +NELMDL = -10 +EDIFF = 1e-7 # This and EDIFFG are the tolerance parameters +ISYM = 2 + +# Ionic relaxation +NSW = 200 # number of steps in optimization (default 0!) +ISIF = 2 # 0: relax ions, 1,2:relax ions,calc stresses, 3:relax ion+cell +IBRION = 1 # 1: quasi-NR, 2:CG algorithm for ions +EDIFFG = -0.01 # For high accuracy, use -0.01 or -0.02 +POTIM = 0.125 # reduce trial step in optimization +ISMEAR = 1 # 0: Gaussian, electron smearing +SIGMA = 0.1 # If gas phase, set to 0.01 +NFREE = 10 # number of DIIS vectors to save + +# Parallel +NPAR = 8 +LPLANE = .TRUE. diff --git a/tests/data/chemical_reaction/RhCu_CH3_H/OUTCAR b/tests/data/chemical_reaction/RhCu_CH3_H/OUTCAR new file mode 100644 index 0000000..d5a65f6 --- /dev/null +++ b/tests/data/chemical_reaction/RhCu_CH3_H/OUTCAR @@ -0,0 +1,1794 @@ + vasp.5.4.1 24Jun15 (build Dec 04 2015 16:58:54) complex + + executed on IFC91_ompi date 2017.12.30 04:54:02 + running on 32 total cores + distrk: each k-point on 32 cores, 1 groups + distr: one band on NCORES_PER_BAND= 4 cores, 8 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + POTCAR: PAW_PBE Cu 05Jan2001 + POTCAR: PAW_PBE Rh 06Sep2000 + POTCAR: PAW_PBE C 08Apr2002 + POTCAR: PAW_PBE H 15Jun2001 + + ----------------------------------------------------------------------------- +| | +| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | +| | +| You have switched on vdW-DFT. | +| This routine was written and supplied by Jiri Klimes. | +| We recommed that you carefully read and cite the following | +| publication | +| J. Klimes, D.R. Bowler, A. Michelides | +| J. Phys.: Cond Matt. 22 022201 (2010) | +| J. Klimes, D.R. Bowler, A. Michelides | +| Phys. Rev. B. 83, 195131 (2011) | +| and references therein. | +| | + ----------------------------------------------------------------------------- + + POTCAR: PAW_PBE Cu 05Jan2001 + local pseudopotential read in + partial core-charges read in + atomic valenz-charges read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE Rh 06Sep2000 + local pseudopotential read in + partial core-charges read in + atomic valenz-charges read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE C 08Apr2002 + local pseudopotential read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + POTCAR: PAW_PBE H 15Jun2001 + local pseudopotential read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 3 + number of lm-projection operators is LMMAX = 5 + + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 16.25 + optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry + Optimized for a Real-space Cutoff 1.55 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 2 9 10.239 4.977 0.78E-05 0.33E-04 0.53E-07 + 2 9 10.239 13.467 0.10E-03 0.30E-03 0.20E-06 + 0 10 10.239 13.303 0.19E-04 0.19E-05 0.69E-08 + 0 10 10.239 44.613 0.65E-04 0.24E-05 0.85E-07 + 1 9 10.239 5.276 0.25E-04 0.19E-04 0.22E-07 + 1 9 10.239 7.322 0.84E-04 0.97E-04 0.11E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 15.12 + optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry + Optimized for a Real-space Cutoff 1.70 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 2 9 10.129 3.971 0.16E-04 0.22E-05 0.64E-07 + 2 9 10.129 27.544 0.10E-03 0.24E-04 0.29E-06 + 0 10 10.129 20.781 0.20E-04 0.19E-06 0.11E-07 + 0 10 10.129 69.103 0.45E-04 0.21E-04 0.91E-07 + 1 10 10.129 7.864 0.65E-05 0.54E-05 0.31E-07 + 1 10 10.129 10.811 0.30E-04 0.39E-05 0.12E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 25.13 + optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry + Optimized for a Real-space Cutoff 1.51 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 9 10.053 5.582 0.29E-04 0.95E-05 0.10E-06 + 0 9 10.053 69.432 0.19E-03 0.21E-03 0.38E-06 + 1 9 10.053 2.780 0.26E-04 0.49E-04 0.22E-06 + 1 9 10.053 4.549 0.59E-04 0.62E-04 0.43E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 34.20 + optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry + Optimized for a Real-space Cutoff 1.34 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 8 9.919 4.436 0.31E-04 0.59E-04 0.66E-07 + 0 8 9.919 16.131 0.16E-03 0.20E-03 0.35E-06 + 1 8 9.919 4.654 0.19E-03 0.46E-03 0.40E-06 + + ----------------------------------------------------------------------------- +| | +| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | +| | +| You enforced a specific xc-type in the INCAR file, | +| a different type was found on the POTCAR file | +| I HOPE YOU KNOW, WHAT YOU ARE DOING | +| | + ----------------------------------------------------------------------------- + + PAW_PBE Cu 05Jan2001 : + energy of atom 1 EATOM=-1390.9800 + kinetic energy error for atom= 0.0117 (will be added to EATOM!!) + PAW_PBE Rh 06Sep2000 : + energy of atom 2 EATOM= -616.5493 + kinetic energy error for atom= 0.0043 (will be added to EATOM!!) + PAW_PBE C 08Apr2002 : + energy of atom 3 EATOM= -147.1560 + kinetic energy error for atom= 0.0288 (will be added to EATOM!!) + PAW_PBE H 15Jun2001 : + energy of atom 4 EATOM= -12.4884 + kinetic energy error for atom= 0.0098 (will be added to EATOM!!) + + + POSCAR: POSCAR file for Cu_3x3x5.xsd | Created o + positions in direct lattice + velocities in cartesian coordinates + exchange correlation table for LEXCH = 43 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + VTST: version 3.1, (03/28/14) + + CHAIN: initializing optimizer + + OPT: Using VASP QUASI-newton optimizer + CHAIN: Read ICHAIN 0 + + POSCAR: POSCAR file for Cu_3x3x5.xsd | Created o + positions in direct lattice + velocities in cartesian coordinates + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.222 0.111 0.000- 2 2.55 7 2.55 5 2.55 9 2.55 4 2.55 3 2.55 10 2.55 14 2.55 + 13 2.55 + 2 0.222 0.444 0.000- 1 2.55 8 2.55 7 2.55 3 2.55 5 2.55 6 2.55 11 2.55 14 2.55 + 15 2.55 + 3 0.222 0.778 0.000- 9 2.55 8 2.55 6 2.55 1 2.55 2 2.55 4 2.55 12 2.55 13 2.55 + 15 2.55 + 4 0.556 0.111 0.000- 5 2.55 8 2.55 6 2.55 7 2.55 1 2.55 3 2.55 13 2.55 16 2.55 + 17 2.55 + 5 0.556 0.444 0.000- 4 2.55 1 2.55 17 2.55 6 2.55 8 2.55 2 2.55 9 2.55 14 2.55 + 18 2.55 + 6 0.556 0.778 0.000- 3 2.55 4 2.55 5 2.55 9 2.55 7 2.55 2 2.55 15 2.55 16 2.55 + 18 2.55 + 7 0.889 0.111 0.000- 1 2.55 8 2.55 2 2.55 4 2.55 9 2.55 6 2.55 10 2.55 11 2.55 + 16 2.55 + 8 0.889 0.444 0.000- 2 2.55 7 2.55 4 2.55 3 2.55 11 2.55 9 2.55 5 2.55 12 2.55 + 17 2.55 + 9 0.889 0.778 0.000- 3 2.55 1 2.55 6 2.55 7 2.55 8 2.55 5 2.55 10 2.55 12 2.55 + 18 2.55 + 10 0.000 0.000 0.114- 21 2.54 38 2.55 13 2.55 16 2.55 11 2.55 12 2.55 14 2.55 18 2.55 + 9 2.55 1 2.55 7 2.55 44 2.55 + 11 0.000 0.333 0.114- 21 2.54 12 2.55 15 2.55 8 2.55 10 2.55 17 2.55 14 2.55 16 2.55 + 2 2.55 7 2.55 27 2.55 30 2.56 + 12 0.000 0.667 0.114- 35 2.55 30 2.55 11 2.55 17 2.55 18 2.55 15 2.55 10 2.55 13 2.55 + 9 2.55 3 2.55 8 2.55 38 2.56 + 13 0.333 0.000 0.114- 24 2.54 41 2.55 16 2.55 17 2.55 14 2.55 15 2.55 10 2.55 12 2.55 + 3 2.55 4 2.55 1 2.55 38 2.55 + 14 0.333 0.333 0.114- 24 2.54 21 2.55 32 2.55 17 2.55 15 2.55 18 2.55 11 2.55 13 2.55 + 10 2.55 1 2.55 2 2.55 5 2.55 + 15 0.333 0.667 0.114- 32 2.54 18 2.55 14 2.55 11 2.55 16 2.55 12 2.55 13 2.55 6 2.55 + 2 2.55 3 2.55 30 2.55 41 2.55 + 16 0.667 0.000 0.114- 44 2.55 13 2.55 15 2.55 17 2.55 18 2.55 10 2.55 11 2.55 6 2.55 + 4 2.55 7 2.55 41 2.55 27 2.56 + 17 0.667 0.333 0.114- 24 2.54 27 2.55 35 2.55 18 2.55 14 2.55 13 2.55 12 2.55 5 2.55 + 11 2.55 16 2.55 4 2.55 8 2.55 + 18 0.667 0.667 0.114- 35 2.54 32 2.55 15 2.55 17 2.55 14 2.55 16 2.55 12 2.55 10 2.55 + 5 2.55 6 2.55 9 2.55 44 2.56 + 19 0.993 0.996 0.453- 42 2.49 43 2.52 25 2.53 26 2.53 36 2.53 20 2.57 28 2.58 22 2.59 + 45 2.60 + 20 0.222 0.114 0.340- 29 2.53 31 2.54 26 2.54 21 2.55 38 2.55 23 2.55 24 2.55 37 2.56 + 22 2.56 43 2.57 19 2.57 45 2.67 + 21 0.110 0.223 0.227- 11 2.54 10 2.54 14 2.55 20 2.55 27 2.55 44 2.55 29 2.55 26 2.55 + 38 2.55 30 2.55 32 2.55 24 2.55 + 22 0.332 0.997 0.454- 39 2.50 36 2.53 37 2.53 25 2.54 23 2.55 20 2.56 33 2.58 45 2.58 + 19 2.59 + 23 0.554 0.113 0.340- 25 2.54 24 2.54 31 2.54 37 2.55 20 2.55 41 2.55 27 2.55 34 2.55 + 22 2.55 33 2.55 26 2.56 40 2.57 + 24 0.444 0.223 0.227- 31 2.54 14 2.54 23 2.54 13 2.54 17 2.54 20 2.55 38 2.55 41 2.55 + 27 2.55 21 2.55 35 2.56 32 2.56 + 25 0.665 0.001 0.453- 19 2.53 28 2.53 23 2.54 40 2.54 22 2.54 39 2.54 26 2.54 33 2.55 + 42 2.55 + 26 0.889 0.113 0.340- 19 2.53 28 2.54 25 2.54 27 2.54 29 2.54 20 2.54 44 2.54 21 2.55 + 34 2.55 43 2.55 23 2.56 40 2.57 + 27 0.778 0.223 0.227- 26 2.54 34 2.54 21 2.55 23 2.55 30 2.55 17 2.55 44 2.55 11 2.55 + 35 2.55 24 2.55 41 2.56 16 2.56 + 28 0.994 0.333 0.453- 33 2.49 34 2.53 25 2.53 26 2.54 36 2.54 29 2.57 19 2.58 39 2.59 + 45 2.59 + 29 0.222 0.444 0.340- 20 2.53 26 2.54 30 2.54 31 2.54 21 2.55 40 2.55 32 2.55 34 2.56 + 37 2.56 39 2.57 28 2.57 45 2.67 + 30 0.111 0.556 0.227- 37 2.54 29 2.54 34 2.55 12 2.55 32 2.55 27 2.55 41 2.55 38 2.55 + 35 2.55 21 2.55 15 2.55 11 2.56 + 31 0.555 0.445 0.339- 32 2.53 35 2.54 24 2.54 40 2.54 20 2.54 29 2.54 23 2.54 43 2.55 + 34 2.55 33 2.58 42 2.58 45 2.70 + 32 0.444 0.557 0.227- 31 2.53 15 2.54 40 2.55 18 2.55 14 2.55 41 2.55 29 2.55 30 2.55 + 44 2.55 21 2.55 35 2.55 24 2.56 + 33 0.669 0.335 0.454- 28 2.49 34 2.54 36 2.55 25 2.55 23 2.55 42 2.56 31 2.58 22 2.58 + 45 2.58 + 34 0.888 0.445 0.340- 28 2.53 33 2.54 36 2.54 27 2.54 35 2.54 30 2.55 23 2.55 43 2.55 + 31 2.55 26 2.55 37 2.56 29 2.56 + 35 0.778 0.556 0.227- 31 2.54 18 2.54 34 2.54 43 2.55 12 2.55 17 2.55 30 2.55 38 2.55 + 44 2.55 27 2.55 32 2.55 24 2.56 + 36 0.000 0.668 0.453- 39 2.53 22 2.53 19 2.53 28 2.54 43 2.54 34 2.54 37 2.54 33 2.55 + 42 2.55 + 37 0.223 0.779 0.340- 39 2.53 22 2.53 41 2.54 38 2.54 30 2.54 36 2.54 23 2.55 40 2.55 + 34 2.56 20 2.56 29 2.56 43 2.56 + 38 0.111 0.890 0.227- 37 2.54 20 2.55 43 2.55 24 2.55 44 2.55 41 2.55 10 2.55 30 2.55 + 35 2.55 21 2.55 13 2.55 12 2.56 + 39 0.332 0.671 0.454- 22 2.50 36 2.53 37 2.53 25 2.54 40 2.55 29 2.57 42 2.58 45 2.58 + 28 2.59 + 40 0.554 0.777 0.340- 25 2.54 31 2.54 32 2.55 37 2.55 41 2.55 43 2.55 44 2.55 29 2.55 + 39 2.55 42 2.56 26 2.57 23 2.57 + 41 0.444 0.890 0.227- 37 2.54 40 2.55 23 2.55 13 2.55 24 2.55 32 2.55 30 2.55 38 2.55 + 16 2.55 15 2.55 44 2.55 27 2.56 + 42 0.668 0.669 0.455- 19 2.49 36 2.55 43 2.55 25 2.55 40 2.56 33 2.56 45 2.58 31 2.58 + 39 2.58 + 43 0.887 0.778 0.340- 19 2.52 44 2.54 36 2.54 40 2.55 35 2.55 31 2.55 38 2.55 34 2.55 + 42 2.55 26 2.55 37 2.56 20 2.57 + 44 0.778 0.890 0.227- 43 2.54 26 2.54 21 2.55 40 2.55 16 2.55 38 2.55 27 2.55 35 2.55 + 10 2.55 32 2.55 41 2.55 18 2.56 + 45 0.331 0.334 0.462- 48 1.63 46 2.22 42 2.58 33 2.58 39 2.58 22 2.58 28 2.59 19 2.60 + 29 2.67 20 2.67 31 2.70 + 46 0.313 0.321 0.583- 47 1.10 49 1.10 50 1.10 45 2.22 + 47 0.321 0.458 0.606- 46 1.10 + 48 0.499 0.432 0.527- 45 1.63 + 49 0.411 0.281 0.614- 46 1.10 + 50 0.157 0.194 0.585- 46 1.10 + + LATTYP: Found a hexagonal cell. + ALAT = 7.6549965918 + C/A-ratio = 2.3949984178 + + Lattice vectors: + + A1 = ( 5.4129000000, -5.4129000000, -0.0000000000) + A2 = ( 0.0000000000, 5.4129000000, -5.4129000000) + A3 = ( 10.5849693586, 10.5849693586, 10.5849693586) + + +Analysis of symmetry for initial positions (statically): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + hexagonal supercell. + + + Subroutine GETGRP returns: Found 1 space group operations + (whereof 1 operations were pure point group operations) + out of a pool of 24 trial point group operations. + + +The static configuration has the point symmetry C_1 . + + +Analysis of symmetry for dynamics (positions and initial velocities): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + hexagonal supercell. + + + Subroutine GETGRP returns: Found 1 space group operations + (whereof 1 operations were pure point group operations) + out of a pool of 24 trial point group operations. + + +The dynamic configuration has the point symmetry C_1 . + + +Analysis of constrained symmetry for selective dynamics: +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + hexagonal supercell. + + + Subroutine GETGRP returns: Found 1 space group operations + (whereof 1 operations were pure point group operations) + out of a pool of 24 trial point group operations. + + +The constrained configuration has the point symmetry C_1 . + + + KPOINTS: K-Point Grid Created by Matt Darby on 30 + +Automatic generation of k-mesh. +Space group operators: + irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z + 1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + Subroutine IBZKPT returns following result: + =========================================== + + Found 85 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + 0.076923 0.000000 0.000000 2.000000 + 0.153846 0.000000 0.000000 2.000000 + 0.230769 0.000000 0.000000 2.000000 + 0.307692 0.000000 0.000000 2.000000 + 0.384615 0.000000 0.000000 2.000000 + 0.461538 0.000000 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240 + support grid NGXF= 100 NGYF= 100 NGZF= 240 + ions per type = 44 1 1 4 + NGX,Y,Z is equivalent to a cutoff of 10.86, 10.86, 10.88 a.u. + NGXF,Y,Z is equivalent to a cutoff of 21.72, 21.72, 21.76 a.u. + + + I would recommend the setting: + dimension x,y,z NGX = 50 NGY = 50 NGZ = 120 + SYSTEM = unknown system + POSCAR = POSCAR file for Cu_3x3x5.xsd | Created o + + Startparameter for this run: + NWRITE = 1 write-flag & timer + PREC = accura normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + METAGGA= F non-selfconsistent MetaGGA calc. + + Electronic Relaxation 1 + ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.48 12.48 29.90*2*pi/ulx,y,z + ENINI = 400.0 initial cutoff + ENAUG = 644.9 eV augmentation charge cutoff + NELM = 100; NELMIN= 2; NELMDL=-10 # of ELM steps + EDIFF = 0.1E-06 stopping-criterion for ELM + LREAL = T real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 1 Vosko Wilk Nusair interpolation + ROPT = -0.00020 -0.00020 -0.00020 -0.00020 + Ionic relaxation + EDIFFG = -.1E-01 stopping-criterion for IOM + NSW = 200 number of steps for IOM + NBLOCK = 1; KBLOCK = 200 inner block; outer block + IBRION = 1 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 10 steps in history (QN), initial steepest desc. (CG) + ISIF = 2 stress and relaxation + IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 2 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.1250 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.134E-26a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 16.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 63.55102.91 12.01 1.00 + Ionic Valenz + ZVAL = 11.00 9.00 4.00 1.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 1.00 1.00 + NELECT = 501.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 1; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 68 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0010 energy-eigenvalue tresh-hold + EBREAK = 0.82E-10 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 18.61 125.57 + Fermi-wavevector in a.u.,A,eV,Ry = 1.331876 2.516881 24.135288 1.773894 + Thomas-Fermi vector in A = 2.460854 + + Write flags + LWAVE = F write WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT) + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = T correct potential (dipole corrections) + IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = MK GGA type + LEXCH = 43 internal setting for exchange type + VOSKOWN= 1 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + vdW DFT: + LUSE_VDW = T switch on vdW DFT + Zab_VDW =-.8491 correlation parameter + PARAM1 =0.1234 + PARAM2 =1.0000 + PARAM3 =0.0000 + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + LINTERFAST= F fast interpolation + KINTER = 0 interpolate to denser k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = 0.100 relaxation time in fs + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + + + +-------------------------------------------------------------------------------------------------------- + + + quasi-Newton-method for relaxation of ions + using selective dynamics as specified on POSCAR + charge density and potential will be updated during run + non-spin polarized calculation + RMM-DIIS sequential band-by-band and + variant of blocked Davidson during initial phase + perform sub-space diagonalisation + before iterative 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4.80394961 3.01428540 2.98628110 + 2.99725300 3.00707340 1.19360537 + 6.59829636 8.40410210 -0.59558000 + 6.60277315 1.21185276 2.99178700 + 4.80361405 1.20064225 1.19556372 + 8.39292932 1.19645328 4.78951416 + 8.41672548 -0.60106180 2.99391494 + 6.61819599 -0.59719902 1.19862860 + 10.17779589 1.22604593 2.99558423 + 4.80176319 4.80489747 1.19740698 + 3.00745633 4.81784883 -0.60522562 + 6.59403389 2.99961606 1.18104705 + 4.80423573 3.00954536 -0.61204275 + 8.42422202 2.99907717 2.99306008 + 8.40829311 1.20787022 1.19303515 + 6.61250890 1.20466885 -0.60914825 + 4.79826175 8.41281186 1.18082459 + 4.80659361 6.61308866 -0.61767617 + 3.00798181 6.62201572 -2.40854134 + 6.59645593 6.63953194 1.16970210 + 6.60420282 4.80980568 -0.60382205 + 4.80907763 4.81652368 -2.40979068 + 8.42924267 4.81798980 1.19049870 + 8.40743718 3.01142563 -0.60801117 + 6.61794814 3.01273616 -2.41022824 + 6.68737237 4.90778584 3.08582441 + 7.86263374 6.21738405 4.43199728 + 8.15375599 7.15273001 3.93492880 + 8.27962915 5.20835731 3.24027814 + 8.71875736 5.79228351 4.97711620 + 7.04340456 6.39778029 5.14415529 + + + +-------------------------------------------------------------------------------------------------------- + + + k-point 1 : 0.0000 0.0000 0.0000 plane waves: 16943 + k-point 2 : 0.0769 0.0000 0.0000 plane waves: 16935 + k-point 3 : 0.1538 0.0000 0.0000 plane waves: 16955 + k-point 4 : 0.2308 0.0000 0.0000 plane waves: 16932 + k-point 5 : 0.3077 0.0000 0.0000 plane waves: 16886 + k-point 6 : 0.3846 0.0000 0.0000 plane waves: 16874 + k-point 7 : 0.4615 0.0000 0.0000 plane waves: 16856 + k-point 8 : 0.0000 0.0769 0.0000 plane waves: 16935 + k-point 9 : 0.0769 0.0769 0.0000 plane waves: 16959 + k-point 10 : 0.1538 0.0769 0.0000 plane waves: 16930 + k-point 11 : 0.2308 0.0769-0.0000 plane waves: 16910 + k-point 12 : 0.3077 0.0769 0.0000 plane waves: 16914 + k-point 13 : 0.3846 0.0769-0.0000 plane waves: 16868 + k-point 14 : 0.4615 0.0769-0.0000 plane waves: 16856 + k-point 15 : -0.4615 0.0769-0.0000 plane waves: 16868 + k-point 16 : -0.3846 0.0769-0.0000 plane waves: 16914 + k-point 17 : -0.3077 0.0769-0.0000 plane waves: 16910 + k-point 18 : -0.2308 0.0769 0.0000 plane waves: 16930 + k-point 19 : -0.1538 0.0769-0.0000 plane waves: 16959 + k-point 20 : -0.0769 0.0769 0.0000 plane waves: 16935 + k-point 21 : -0.0000 0.1538-0.0000 plane waves: 16955 + k-point 22 : 0.0769 0.1538 0.0000 plane waves: 16930 + k-point 23 : 0.1538 0.1538 0.0000 plane waves: 16933 + k-point 24 : 0.2308 0.1538 0.0000 plane waves: 16913 + k-point 25 : 0.3077 0.1538 0.0000 plane waves: 16897 + k-point 26 : 0.3846 0.1538 0.0000 plane waves: 16850 + k-point 27 : 0.4615 0.1538 0.0000 plane waves: 16850 + k-point 28 : -0.4615 0.1538 0.0000 plane waves: 16897 + k-point 29 : -0.3846 0.1538 0.0000 plane waves: 16913 + k-point 30 : -0.3077 0.1538-0.0000 plane waves: 16933 + k-point 31 : -0.2308 0.1538 0.0000 plane waves: 16930 + k-point 32 : -0.1538 0.1538-0.0000 plane waves: 16955 + k-point 33 : -0.0769 0.1538-0.0000 plane waves: 16959 + k-point 34 : -0.0000 0.2308 0.0000 plane waves: 16932 + k-point 35 : 0.0769 0.2308-0.0000 plane waves: 16910 + k-point 36 : 0.1538 0.2308 0.0000 plane waves: 16913 + k-point 37 : 0.2308 0.2308 0.0000 plane waves: 16885 + k-point 38 : 0.3077 0.2308 0.0000 plane waves: 16884 + k-point 39 : 0.3846 0.2308-0.0000 plane waves: 16872 + k-point 40 : 0.4615 0.2308 0.0000 plane waves: 16884 + k-point 41 : -0.4615 0.2308 0.0000 plane waves: 16885 + k-point 42 : -0.3846 0.2308-0.0000 plane waves: 16913 + k-point 43 : -0.3077 0.2308 0.0000 plane waves: 16910 + k-point 44 : -0.2308 0.2308-0.0000 plane waves: 16932 + k-point 45 : -0.1538 0.2308 0.0000 plane waves: 16930 + k-point 46 : -0.0769 0.2308 0.0000 plane waves: 16930 + k-point 47 : -0.0000 0.3077 0.0000 plane waves: 16886 + k-point 48 : 0.0769 0.3077 0.0000 plane waves: 16914 + k-point 49 : 0.1538 0.3077 0.0000 plane waves: 16897 + k-point 50 : 0.2308 0.3077 0.0000 plane waves: 16884 + k-point 51 : 0.3077 0.3077 0.0000 plane waves: 16896 + k-point 52 : 0.3846 0.3077 0.0000 plane waves: 16896 + k-point 53 : 0.4615 0.3077 0.0000 plane waves: 16884 + k-point 54 : -0.4615 0.3077 0.0000 plane waves: 16897 + k-point 55 : -0.3846 0.3077 0.0000 plane waves: 16914 + k-point 56 : -0.3077 0.3077 0.0000 plane waves: 16886 + k-point 57 : -0.2308 0.3077 0.0000 plane waves: 16910 + k-point 58 : -0.1538 0.3077 0.0000 plane waves: 16933 + k-point 59 : -0.0769 0.3077 0.0000 plane waves: 16910 + k-point 60 : -0.0000 0.3846 0.0000 plane waves: 16874 + k-point 61 : 0.0769 0.3846-0.0000 plane waves: 16868 + k-point 62 : 0.1538 0.3846 0.0000 plane waves: 16850 + k-point 63 : 0.2308 0.3846-0.0000 plane waves: 16872 + k-point 64 : 0.3077 0.3846 0.0000 plane waves: 16896 + k-point 65 : 0.3846 0.3846 0.0000 plane waves: 16872 + k-point 66 : 0.4615 0.3846 0.0000 plane waves: 16850 + k-point 67 : -0.4615 0.3846 0.0000 plane waves: 16868 + k-point 68 : -0.3846 0.3846 0.0000 plane waves: 16874 + k-point 69 : -0.3077 0.3846 0.0000 plane waves: 16914 + k-point 70 : -0.2308 0.3846-0.0000 plane waves: 16913 + k-point 71 : -0.1538 0.3846 0.0000 plane waves: 16913 + k-point 72 : -0.0769 0.3846-0.0000 plane waves: 16914 + k-point 73 : -0.0000 0.4615 0.0000 plane waves: 16856 + k-point 74 : 0.0769 0.4615 0.0000 plane waves: 16856 + k-point 75 : 0.1538 0.4615 0.0000 plane waves: 16850 + k-point 76 : 0.2308 0.4615 0.0000 plane waves: 16884 + k-point 77 : 0.3077 0.4615 0.0000 plane waves: 16884 + k-point 78 : 0.3846 0.4615 0.0000 plane waves: 16850 + k-point 79 : 0.4615 0.4615 0.0000 plane waves: 16856 + k-point 80 : -0.4615 0.4615-0.0000 plane waves: 16856 + k-point 81 : -0.3846 0.4615 0.0000 plane waves: 16868 + k-point 82 : -0.3077 0.4615 0.0000 plane waves: 16897 + k-point 83 : -0.2308 0.4615 0.0000 plane waves: 16885 + k-point 84 : -0.1538 0.4615-0.0000 plane waves: 16897 + k-point 85 : -0.0769 0.4615 0.0000 plane waves: 16868 + + maximum and minimum number of plane-waves per node : 4265 4197 + + maximum number of plane-waves: 16959 + maximum index in each direction: + IXMAX= 12 IYMAX= 12 IZMAX= 29 + IXMIN= -12 IYMIN= -12 IZMIN= -29 + + NGX is ok and might be reduce to 50 + NGY is ok and might be reduce to 50 + NGZ is ok and might be reduce to 118 + + real space projection operators: + total allocation : 32098.36 KBytes + max/ min on nodes : 8336.34 7718.39 + + + parallel 3D FFT for wavefunctions: + minimum data exchange during FFTs selected (reduces bandwidth) + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP on root node 292254. kBytes +======================================================================== + + base : 30000. kBytes + nonlr-proj: 15892. kBytes + fftplans : 5374. kBytes + grid : 10087. kBytes + one-center: 202. kBytes + wavefun : 230699. kBytes + + INWAV: cpu time 0.0001: real time 0.0002 + Broyden mixing: mesh for mixing (old mesh) + NGX = 25 NGY = 25 NGZ = 59 + (NGX =100 NGY =100 NGZ =240) + gives a total of 36875 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 501.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for non-local projection operator 1600 + Maximum index for augmentation-charges 1058 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.182 + Maximum number of real-space cells 4x 4x 2 + Maximum number of reciprocal cells 2x 2x 5 + + FEWALD executed in parallel + FEWALD: cpu time 0.0031: real time 0.0240 + + +----------------------------------------- Iteration 9( 1) --------------------------------------- + + + POTLOK: cpu time 3.3286: real time 3.3318 + SETDIJ: cpu time 0.0100: real time 0.0100 + EDDAV: cpu time 118.7726: real time 118.8440 + DOS: cpu time 0.0136: real time 0.0135 + CHARGE: cpu time 4.1878: real time 4.1863 + MIXING: cpu time 0.0013: real time 0.0013 + -------------------------------------------- + LOOP: cpu time 126.3164: real time 126.3922 + + eigenvalue-minimisations : 51696 + total energy-change (2. order) :-0.2363009E-03 (-0.1167863E-01) + number of electron 501.0000022 magnetization + augmentation part 320.3603375 magnetization + + DIPCOR: dipole corrections for dipol + direction 3 min pos 181, + dipolmoment -0.081585 -0.081585 -0.081585 electrons x Angstroem + Tr[quadrupol] -4870.151833 + + energy correction for charged system 0.000000 eV + dipol+quadrupol energy correction -0.001942 eV + added-field ion interaction -4.588000 eV (added to PSCEN) + + + free energy = -0.851417597787E+02 energy without entropy= -0.851242105468E+02 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 2) --------------------------------------- + + + POTLOK: cpu time 3.3946: real time 3.3988 + SETDIJ: cpu time 0.0101: real time 0.0101 + EDDIAG: cpu time 17.2124: real time 17.2407 + RMM-DIIS: cpu time 49.6375: real time 49.6705 + ORTHCH: cpu time 2.5996: real time 2.5986 + DOS: cpu time 0.0133: real time 0.0133 + CHARGE: cpu time 4.0109: real time 4.0097 + MIXING: cpu time 0.0014: real time 0.0014 + -------------------------------------------- + LOOP: cpu time 76.8825: real time 76.9481 + + eigenvalue-minimisations : 51883 + total energy-change (2. order) :-0.1238268E-03 (-0.1404840E-03) + number of electron 501.0000022 magnetization + augmentation part 320.3583999 magnetization + + DIPCOR: dipole corrections for dipol + direction 3 min pos 181, + dipolmoment -0.082031 -0.082031 -0.082031 electrons x Angstroem + Tr[quadrupol] -4870.159662 + + energy correction for charged system 0.000000 eV + dipol+quadrupol energy correction -0.001963 eV + added-field ion interaction -4.613095 eV (added to PSCEN) + + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5925 + 0.5925 + + free energy = -0.851418836055E+02 energy without entropy= -0.851243427219E+02 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 3) --------------------------------------- + + + POTLOK: cpu time 3.0209: real time 3.0197 + SETDIJ: cpu time 0.0101: real time 0.0101 + EDDIAG: cpu time 17.1739: real time 17.1971 + RMM-DIIS: cpu time 49.6026: real time 49.6510 + ORTHCH: cpu time 2.6539: real time 2.6528 + DOS: cpu time 0.0135: real time 0.0135 + CHARGE: cpu time 4.0051: real time 4.0041 + MIXING: cpu time 0.0015: real time 0.0015 + -------------------------------------------- + LOOP: cpu time 76.4834: real time 76.5549 + + eigenvalue-minimisations : 51859 + total energy-change (2. order) : 0.7683098E-05 (-0.1136123E-04) + number of electron 501.0000022 magnetization + augmentation part 320.3595153 magnetization + + DIPCOR: dipole corrections for dipol + direction 3 min pos 181, + dipolmoment -0.081680 -0.081680 -0.081680 electrons x Angstroem + Tr[quadrupol] -4870.158374 + + energy correction for charged system 0.000000 eV + dipol+quadrupol energy correction -0.001946 eV + added-field ion interaction -4.593351 eV (added to PSCEN) + + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9415 + 1.5007 0.3824 + + free energy = -0.851418759224E+02 energy without entropy= -0.851243370048E+02 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 4) --------------------------------------- + + + POTLOK: cpu time 3.0351: real time 3.0343 + SETDIJ: cpu time 0.0101: real time 0.0101 + EDDIAG: cpu time 17.1617: real time 17.2079 + RMM-DIIS: cpu time 50.1110: real time 50.1412 + ORTHCH: cpu time 2.5969: real time 2.5960 + DOS: cpu time 0.0135: real time 0.0135 + CHARGE: cpu time 4.0222: real time 4.0209 + MIXING: cpu time 0.0016: real time 0.0016 + -------------------------------------------- + LOOP: cpu time 76.9545: real time 77.0323 + + eigenvalue-minimisations : 52524 + total energy-change (2. order) :-0.2632685E-04 (-0.2853614E-05) + number of electron 501.0000022 magnetization + augmentation part 320.3604372 magnetization + + DIPCOR: dipole corrections for dipol + direction 3 min pos 181, + dipolmoment -0.082813 -0.082813 -0.082813 electrons x Angstroem + Tr[quadrupol] -4870.159705 + + energy correction for charged system 0.000000 eV + dipol+quadrupol energy correction -0.002001 eV + added-field ion interaction -4.657032 eV (added to PSCEN) + + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8185 + 1.8259 0.3866 0.2431 + + free energy = -0.851419022492E+02 energy without entropy= -0.851243615623E+02 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 5) --------------------------------------- + + + POTLOK: cpu time 3.0173: real time 3.0162 + SETDIJ: cpu time 0.0101: real time 0.0101 + EDDIAG: cpu time 17.6561: real time 17.6983 + RMM-DIIS: cpu time 49.6739: real time 49.7204 + ORTHCH: cpu time 2.5919: real time 2.5911 + DOS: cpu time 0.0133: real time 0.0133 + CHARGE: cpu time 3.9777: real time 3.9847 + MIXING: cpu time 0.0016: real time 0.0016 + -------------------------------------------- + LOOP: cpu time 76.9440: real time 77.0406 + + eigenvalue-minimisations : 51898 + total energy-change (2. order) : 0.3395650E-04 (-0.1449382E-05) + number of electron 501.0000022 magnetization + augmentation part 320.3598189 magnetization + + DIPCOR: dipole corrections for dipol + direction 3 min pos 181, + dipolmoment -0.081976 -0.081976 -0.081976 electrons x Angstroem + Tr[quadrupol] -4870.162459 + + energy correction for charged system 0.000000 eV + dipol+quadrupol energy correction -0.001960 eV + added-field ion interaction -4.609975 eV (added to PSCEN) + + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9474 + 2.3205 0.9388 0.3813 0.1491 + + free energy = -0.851418682927E+02 energy without entropy= -0.851243273657E+02 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 6) --------------------------------------- + + + POTLOK: cpu time 3.0448: real time 3.0440 + SETDIJ: cpu time 0.0100: real time 0.0100 + EDDIAG: cpu time 17.2219: real time 17.2511 + RMM-DIIS: cpu time 49.6262: real time 49.6881 + ORTHCH: cpu time 2.5928: real time 2.5916 + DOS: cpu time 0.0133: real time 0.0133 + CHARGE: cpu time 3.9913: real time 3.9896 + MIXING: cpu time 0.0016: real time 0.0016 + -------------------------------------------- + LOOP: cpu time 76.5052: real time 76.5970 + + eigenvalue-minimisations : 51883 + total energy-change (2. order) : 0.4431204E-06 (-0.5804099E-06) + number of electron 501.0000022 magnetization + augmentation part 320.3592873 magnetization + + DIPCOR: dipole corrections for dipol + direction 3 min pos 181, + dipolmoment -0.082260 -0.082260 -0.082260 electrons x Angstroem + Tr[quadrupol] -4870.163771 + + energy correction for charged system 0.000000 eV + dipol+quadrupol energy correction -0.001974 eV + added-field ion interaction -4.625945 eV (added to PSCEN) + + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8939 + 2.4094 1.0299 0.5111 0.3723 0.1469 + + free energy = -0.851418678496E+02 energy without entropy= -0.851243323195E+02 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 7) --------------------------------------- + + + POTLOK: cpu time 3.0118: real time 3.0111 + SETDIJ: cpu time 0.0101: real time 0.0101 + EDDIAG: cpu time 17.2651: real time 17.2803 + RMM-DIIS: cpu time 49.3817: real time 49.4323 + ORTHCH: cpu time 2.6011: real time 2.6044 + DOS: cpu time 0.0131: real time 0.0131 + CHARGE: cpu time 4.0157: real time 4.0140 + MIXING: cpu time 0.0017: real time 0.0017 + -------------------------------------------- + LOOP: cpu time 76.3048: real time 76.3727 + + eigenvalue-minimisations : 51508 + total energy-change (2. order) : 0.5587135E-06 (-0.2554755E-06) + number of electron 501.0000022 magnetization + augmentation part 320.3594154 magnetization + + DIPCOR: dipole corrections for dipol + direction 3 min pos 181, + dipolmoment -0.082264 -0.082264 -0.082264 electrons x Angstroem + Tr[quadrupol] -4870.164453 + + energy correction for charged system 0.000000 eV + dipol+quadrupol energy correction -0.001974 eV + added-field ion interaction -4.626175 eV (added to PSCEN) + + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9441 + 2.3296 1.4368 0.9723 0.1470 0.3687 0.4103 + + free energy = -0.851418672909E+02 energy without entropy= -0.851243291839E+02 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 8) --------------------------------------- + + + POTLOK: cpu time 3.0200: real time 3.0188 + SETDIJ: cpu time 0.0103: real time 0.0103 + EDDIAG: cpu time 17.4389: real time 17.6141 + RMM-DIIS: cpu time 32.7048: real time 32.7484 + ORTHCH: cpu time 2.6202: real time 2.6198 + DOS: cpu time 0.0135: real time 0.0135 + -------------------------------------------- + LOOP: cpu time 55.8105: real time 56.0309 + + eigenvalue-minimisations : 32281 + total energy-change (2. order) : 0.6714254E-07 (-0.3374527E-07) + number of electron 501.0000022 magnetization + augmentation part 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3.25056 -0.005269 -0.007245 -0.001992 + 8.72273 5.79847 4.98090 -0.005305 -0.002406 -0.004829 + 7.04861 6.40486 5.14206 -0.003096 -0.001495 -0.008935 + ----------------------------------------------------------------------------------- + total drift: -0.013721 -0.011182 -0.015686 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -85.15000167 eV + + energy without entropy= -85.13234753 energy(sigma->0) = -85.14411696 + + d Force = 0.8614089E-04[ 0.732E-04, 0.990E-04] d Energy = 0.1069077E-03-0.208E-04 + d Force =-0.4266886E+02[-0.427E+02,-0.427E+02] d Ewald =-0.4266886E+02-0.241E-05 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.2607: real time 3.2729 + + +-------------------------------------------------------------------------------------------------------- + + + stress matrix after NEB project (eV) + -11.63847 3.13307 3.27325 + 3.13307 -12.06483 3.41554 + 3.27326 3.41554 -11.93893 + FORCES: max atom, RMS 0.009574 0.003596 + FORCE total and by dimension 0.025424 0.008935 + Stress total and by dimension 22.089471 12.064833 + Quasi-Newton relaxation of ions (Broydens 2nd method) + g(Force) = 0.780E-05 g(Stress)= 0.000E+00 + + retain information from N= 10 steps + eigenvalues of (default step * inverse Hessian matrix) + average eigenvalue of G= 135.6266 + eigenvalue spectrum of G is462.2815340.8984228.6903190.0003 9.2773 31.4584 31.4584 35.6298 13.2858 13.2858 + + +-------------------------------------------------------------------------------------------------------- + + + + reached required accuracy - stopping structural energy minimisation + LOOP+: cpu time 810.5643: real time 811.7016 + 4ORBIT: cpu time 0.0000: real time 0.0000 + + total amount of memory used by VASP on root node 292254. kBytes +======================================================================== + + base : 30000. kBytes + nonlr-proj: 15892. kBytes + fftplans : 5374. kBytes + grid : 10087. kBytes + one-center: 202. kBytes + wavefun : 230699. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 17186.572 + User time (sec): 16395.165 + System time (sec): 791.408 + Elapsed time (sec): 17213.850 + + Maximum memory used (kb): 530032. + Average memory used (kb): 0. + + Minor page faults: 2014965 + Major page faults: 21 + Voluntary context switches: 792056 diff --git a/tests/data/chemical_reaction/RhCu_CH4/INCAR b/tests/data/chemical_reaction/RhCu_CH4/INCAR new file mode 100644 index 0000000..47ad996 --- /dev/null +++ b/tests/data/chemical_reaction/RhCu_CH4/INCAR @@ -0,0 +1,43 @@ +INCAR file from C:\Users\Matt\Documents\Materials Studio Projects\TempProject Files\Documents\PdAu_CH4_PRv2.xsd. Created by Matt Darby on 30-Nov-2017. +INCAR file. Created by M Darby on 30-Nov-2017. +NWRITE = 1 +LWAVE = .FALSE. # write WAVECAR? +LCHARG = .FALSE. # write CHGCAR? +LVTOT = .FALSE. # write LOCPOT? + +GGA = MK # OptB86b-vdW XC-functional used +PARAM1 = 0.1234 +PARAM2 = 1.0000 +LUSE_VDW = .TRUE. +AGGAC = 0.0000 + +IDIPOL = 3 +LDIPOL = .TRUE. + +# Electronic relaxation +ENCUT = 400 # Energy cutoff in eV +# IALGO = 48 # 8: CG, 48: DIIS algorithm for electrons +ALGO = FAST +VOSKOWN = 1 # Default for PBE, RPBE +PREC = ACCURATE +LREAL = AUTO +ROPT = 2e-4 2e-4 2e-4 2e-4 +ISTART = 0 +NELM = 100 +NELMDL = -10 +EDIFF = 1e-7 # This and EDIFFG are the tolerance parameters +ISYM = 2 + +# Ionic relaxation +NSW = 200 # number of steps in optimization (default 0!) +ISIF = 2 # 0: relax ions, 1,2:relax ions,calc stresses, 3:relax ion+cell +IBRION = 2 # 1: quasi-NR, 2:CG algorithm for ions +EDIFFG = -0.01 # For high accuracy, use -0.01 or -0.02 +POTIM = 0.125 # reduce trial step in optimization +ISMEAR = 1 # 0: Gaussian, electron smearing +SIGMA = 0.1 # If gas phase, set to 0.01 +NFREE = 10 # number of DIIS vectors to save + +# Parallel +NPAR = 8 +LPLANE = .TRUE. diff --git a/tests/data/chemical_reaction/RhCu_CH4/OUTCAR b/tests/data/chemical_reaction/RhCu_CH4/OUTCAR new file mode 100644 index 0000000..5a00f9a --- /dev/null +++ b/tests/data/chemical_reaction/RhCu_CH4/OUTCAR @@ -0,0 +1,1918 @@ + vasp.5.4.1 24Jun15 (build Dec 04 2015 16:58:54) complex + + executed on IFC91_ompi date 2017.12.27 09:48:03 + running on 32 total cores + distrk: each k-point on 32 cores, 1 groups + distr: one band on NCORES_PER_BAND= 4 cores, 8 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + POTCAR: PAW_PBE Cu 05Jan2001 + POTCAR: PAW_PBE Rh 06Sep2000 + POTCAR: PAW_PBE C 08Apr2002 + POTCAR: PAW_PBE H 15Jun2001 + + ----------------------------------------------------------------------------- +| | +| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | +| | +| You have switched on vdW-DFT. | +| This routine was written and supplied by Jiri Klimes. | +| We recommed that you carefully read and cite the following | +| publication | +| J. Klimes, D.R. Bowler, A. Michelides | +| J. Phys.: Cond Matt. 22 022201 (2010) | +| J. Klimes, D.R. Bowler, A. Michelides | +| Phys. Rev. B. 83, 195131 (2011) | +| and references therein. | +| | + ----------------------------------------------------------------------------- + + POTCAR: PAW_PBE Cu 05Jan2001 + local pseudopotential read in + partial core-charges read in + atomic valenz-charges read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE Rh 06Sep2000 + local pseudopotential read in + partial core-charges read in + atomic valenz-charges read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE C 08Apr2002 + local pseudopotential read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + POTCAR: PAW_PBE H 15Jun2001 + local pseudopotential read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 3 + number of lm-projection operators is LMMAX = 5 + + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 16.25 + optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry + Optimized for a Real-space Cutoff 1.55 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 2 9 10.239 4.977 0.78E-05 0.33E-04 0.53E-07 + 2 9 10.239 13.467 0.10E-03 0.30E-03 0.20E-06 + 0 10 10.239 13.303 0.19E-04 0.19E-05 0.69E-08 + 0 10 10.239 44.613 0.65E-04 0.24E-05 0.85E-07 + 1 9 10.239 5.276 0.25E-04 0.19E-04 0.22E-07 + 1 9 10.239 7.322 0.84E-04 0.97E-04 0.11E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 15.12 + optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry + Optimized for a Real-space Cutoff 1.70 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 2 9 10.129 3.971 0.16E-04 0.22E-05 0.64E-07 + 2 9 10.129 27.544 0.10E-03 0.24E-04 0.29E-06 + 0 10 10.129 20.781 0.20E-04 0.19E-06 0.11E-07 + 0 10 10.129 69.103 0.45E-04 0.21E-04 0.91E-07 + 1 10 10.129 7.864 0.65E-05 0.54E-05 0.31E-07 + 1 10 10.129 10.811 0.30E-04 0.39E-05 0.12E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 25.13 + optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry + Optimized for a Real-space Cutoff 1.51 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 9 10.053 5.582 0.29E-04 0.95E-05 0.10E-06 + 0 9 10.053 69.432 0.19E-03 0.21E-03 0.38E-06 + 1 9 10.053 2.780 0.26E-04 0.49E-04 0.22E-06 + 1 9 10.053 4.549 0.59E-04 0.62E-04 0.43E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 34.20 + optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry + Optimized for a Real-space Cutoff 1.34 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 8 9.919 4.436 0.31E-04 0.59E-04 0.66E-07 + 0 8 9.919 16.131 0.16E-03 0.20E-03 0.35E-06 + 1 8 9.919 4.654 0.19E-03 0.46E-03 0.40E-06 + + ----------------------------------------------------------------------------- +| | +| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | +| | +| You enforced a specific xc-type in the INCAR file, | +| a different type was found on the POTCAR file | +| I HOPE YOU KNOW, WHAT YOU ARE DOING | +| | + ----------------------------------------------------------------------------- + + PAW_PBE Cu 05Jan2001 : + energy of atom 1 EATOM=-1390.9800 + kinetic energy error for atom= 0.0117 (will be added to EATOM!!) + PAW_PBE Rh 06Sep2000 : + energy of atom 2 EATOM= -616.5493 + kinetic energy error for atom= 0.0043 (will be added to EATOM!!) + PAW_PBE C 08Apr2002 : + energy of atom 3 EATOM= -147.1560 + kinetic energy error for atom= 0.0288 (will be added to EATOM!!) + PAW_PBE H 15Jun2001 : + energy of atom 4 EATOM= -12.4884 + kinetic energy error for atom= 0.0098 (will be added to EATOM!!) + + + POSCAR: POSCAR file for Cu_3x3x5.xsd | Created o + positions in direct lattice + velocities in cartesian coordinates + exchange correlation table for LEXCH = 43 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + VTST: version 3.1, (03/28/14) + + CHAIN: initializing optimizer + + OPT: Using VASP Conjugate-Gradient optimizer + CHAIN: Read ICHAIN 0 + + POSCAR: POSCAR file for Cu_3x3x5.xsd | Created o + positions in direct lattice + velocities in cartesian coordinates + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.222 0.111 0.000- 2 2.55 7 2.55 5 2.55 9 2.55 4 2.55 3 2.55 10 2.55 14 2.55 + 13 2.55 + 2 0.222 0.444 0.000- 1 2.55 8 2.55 7 2.55 3 2.55 5 2.55 6 2.55 11 2.55 14 2.55 + 15 2.55 + 3 0.222 0.778 0.000- 9 2.55 8 2.55 6 2.55 1 2.55 2 2.55 4 2.55 12 2.55 13 2.55 + 15 2.55 + 4 0.556 0.111 0.000- 5 2.55 8 2.55 6 2.55 7 2.55 1 2.55 3 2.55 13 2.55 16 2.55 + 17 2.55 + 5 0.556 0.444 0.000- 4 2.55 1 2.55 17 2.55 6 2.55 8 2.55 2 2.55 9 2.55 14 2.55 + 18 2.55 + 6 0.556 0.778 0.000- 3 2.55 4 2.55 5 2.55 9 2.55 7 2.55 2 2.55 15 2.55 16 2.55 + 18 2.55 + 7 0.889 0.111 0.000- 1 2.55 8 2.55 2 2.55 4 2.55 9 2.55 6 2.55 10 2.55 11 2.55 + 16 2.55 + 8 0.889 0.444 0.000- 2 2.55 7 2.55 4 2.55 3 2.55 11 2.55 9 2.55 5 2.55 12 2.55 + 17 2.55 + 9 0.889 0.778 0.000- 3 2.55 1 2.55 6 2.55 7 2.55 8 2.55 5 2.55 10 2.55 12 2.55 + 18 2.55 + 10 0.000 0.000 0.114- 21 2.54 38 2.55 44 2.55 16 2.55 11 2.55 12 2.55 13 2.55 18 2.55 + 14 2.55 1 2.55 7 2.55 9 2.55 + 11 0.000 0.333 0.114- 21 2.54 30 2.55 12 2.55 15 2.55 8 2.55 17 2.55 14 2.55 10 2.55 + 16 2.55 7 2.55 2 2.55 27 2.55 + 12 0.000 0.667 0.114- 35 2.55 11 2.55 17 2.55 10 2.55 18 2.55 15 2.55 13 2.55 8 2.55 + 9 2.55 3 2.55 30 2.55 38 2.56 + 13 0.333 0.000 0.114- 24 2.54 38 2.55 16 2.55 17 2.55 14 2.55 15 2.55 10 2.55 12 2.55 + 3 2.55 4 2.55 1 2.55 41 2.56 + 14 0.333 0.333 0.114- 21 2.54 24 2.55 32 2.55 17 2.55 15 2.55 18 2.55 11 2.55 13 2.55 + 10 2.55 1 2.55 2 2.55 5 2.55 + 15 0.333 0.667 0.114- 32 2.54 30 2.55 14 2.55 18 2.55 16 2.55 11 2.55 13 2.55 12 2.55 + 2 2.55 6 2.55 3 2.55 41 2.56 + 16 0.667 0.000 0.114- 13 2.55 15 2.55 10 2.55 17 2.55 18 2.55 11 2.55 4 2.55 6 2.55 + 7 2.55 41 2.55 44 2.56 27 2.56 + 17 0.667 0.333 0.114- 24 2.54 35 2.55 14 2.55 18 2.55 12 2.55 13 2.55 5 2.55 16 2.55 + 11 2.55 4 2.55 8 2.55 27 2.56 + 18 0.667 0.667 0.114- 32 2.54 35 2.55 15 2.55 17 2.55 14 2.55 16 2.55 12 2.55 10 2.55 + 5 2.55 6 2.55 9 2.55 44 2.56 + 19 0.999 0.998 0.454- 42 2.50 36 2.54 43 2.54 25 2.54 26 2.54 20 2.57 22 2.57 28 2.58 + 45 2.58 + 20 0.224 0.112 0.340- 38 2.53 24 2.54 21 2.55 23 2.55 26 2.55 37 2.55 43 2.55 29 2.55 + 31 2.55 19 2.57 22 2.57 45 2.60 + 21 0.111 0.222 0.227- 11 2.54 10 2.54 14 2.54 20 2.55 29 2.55 38 2.55 44 2.55 26 2.55 + 27 2.55 30 2.55 24 2.56 32 2.56 + 22 0.335 0.998 0.454- 39 2.50 36 2.54 37 2.54 25 2.54 23 2.54 20 2.57 19 2.57 45 2.58 + 33 2.58 + 23 0.557 0.112 0.341- 33 2.54 22 2.54 27 2.54 25 2.54 20 2.55 31 2.55 41 2.55 37 2.55 + 24 2.55 34 2.55 40 2.56 26 2.56 + 24 0.446 0.222 0.227- 17 2.54 20 2.54 13 2.54 31 2.54 41 2.55 38 2.55 27 2.55 35 2.55 + 14 2.55 23 2.55 21 2.56 32 2.56 + 25 0.669 0.001 0.454- 42 2.54 33 2.54 19 2.54 39 2.54 22 2.54 28 2.54 26 2.54 23 2.54 + 40 2.55 + 26 0.891 0.112 0.341- 25 2.54 19 2.54 28 2.55 27 2.55 21 2.55 29 2.55 44 2.55 20 2.55 + 34 2.55 43 2.55 40 2.56 23 2.56 + 27 0.779 0.223 0.228- 34 2.54 23 2.54 24 2.55 26 2.55 21 2.55 35 2.55 30 2.55 11 2.55 + 41 2.56 17 2.56 44 2.56 16 2.56 + 28 0.999 0.335 0.454- 33 2.50 34 2.54 36 2.54 25 2.54 26 2.55 29 2.57 39 2.57 19 2.58 + 45 2.58 + 29 0.224 0.445 0.340- 30 2.53 32 2.54 21 2.55 26 2.55 40 2.55 34 2.55 37 2.55 20 2.55 + 31 2.55 28 2.57 39 2.57 45 2.60 + 30 0.112 0.556 0.227- 29 2.53 34 2.54 15 2.55 32 2.55 21 2.55 37 2.55 27 2.55 41 2.55 + 11 2.55 12 2.55 35 2.56 38 2.56 + 31 0.557 0.446 0.340- 35 2.53 32 2.54 24 2.54 23 2.55 40 2.55 34 2.55 43 2.55 20 2.55 + 29 2.55 42 2.57 33 2.57 45 2.60 + 32 0.446 0.557 0.227- 18 2.54 29 2.54 15 2.54 31 2.54 41 2.55 30 2.55 44 2.55 35 2.55 + 14 2.55 40 2.55 21 2.56 24 2.56 + 33 0.672 0.335 0.454- 28 2.50 34 2.53 36 2.54 25 2.54 23 2.54 31 2.57 45 2.57 42 2.58 + 22 2.58 + 34 0.890 0.445 0.340- 33 2.53 27 2.54 28 2.54 30 2.54 35 2.55 36 2.55 31 2.55 26 2.55 + 23 2.55 29 2.55 43 2.56 37 2.56 + 35 0.778 0.556 0.227- 31 2.53 34 2.55 43 2.55 24 2.55 32 2.55 18 2.55 12 2.55 27 2.55 + 17 2.55 44 2.55 30 2.56 38 2.56 + 36 0.002 0.668 0.453- 39 2.54 42 2.54 22 2.54 19 2.54 33 2.54 28 2.54 37 2.55 43 2.55 + 34 2.55 + 37 0.224 0.779 0.340- 41 2.53 39 2.54 22 2.54 36 2.55 38 2.55 30 2.55 23 2.55 40 2.55 + 20 2.55 29 2.55 43 2.56 34 2.56 + 38 0.112 0.890 0.227- 20 2.53 43 2.54 13 2.55 24 2.55 37 2.55 21 2.55 44 2.55 10 2.55 + 41 2.55 12 2.56 35 2.56 30 2.56 + 39 0.335 0.671 0.454- 22 2.50 36 2.54 37 2.54 25 2.54 40 2.54 29 2.57 28 2.57 45 2.58 + 42 2.58 + 40 0.557 0.778 0.341- 42 2.54 39 2.54 44 2.54 25 2.55 41 2.55 29 2.55 31 2.55 37 2.55 + 32 2.55 43 2.55 23 2.56 26 2.56 + 41 0.445 0.889 0.228- 37 2.53 24 2.55 32 2.55 40 2.55 23 2.55 38 2.55 30 2.55 16 2.55 + 13 2.56 27 2.56 44 2.56 15 2.56 + 42 0.672 0.671 0.454- 19 2.50 43 2.53 36 2.54 25 2.54 40 2.54 31 2.57 45 2.57 33 2.58 + 39 2.58 + 43 0.890 0.779 0.340- 42 2.53 44 2.53 19 2.54 38 2.54 35 2.55 36 2.55 26 2.55 31 2.55 + 40 2.55 20 2.55 34 2.56 37 2.56 + 44 0.779 0.889 0.228- 43 2.53 40 2.54 32 2.55 21 2.55 26 2.55 38 2.55 35 2.55 10 2.55 + 41 2.56 27 2.56 18 2.56 16 2.56 + 45 0.336 0.335 0.456- 48 2.07 42 2.57 33 2.57 39 2.58 22 2.58 28 2.58 19 2.58 31 2.60 + 29 2.60 20 2.60 + 46 0.327 0.332 0.617- 50 1.10 47 1.10 49 1.10 48 1.13 + 47 0.319 0.457 0.643- 46 1.10 + 48 0.417 0.393 0.565- 46 1.13 45 2.07 + 49 0.412 0.281 0.651- 46 1.10 + 50 0.175 0.206 0.606- 46 1.10 + + LATTYP: Found a hexagonal cell. + ALAT = 7.6549965918 + C/A-ratio = 2.3949984178 + + Lattice vectors: + + A1 = ( 5.4129000000, -5.4129000000, -0.0000000000) + A2 = ( 0.0000000000, 5.4129000000, -5.4129000000) + A3 = ( 10.5849693586, 10.5849693586, 10.5849693586) + + +Analysis of symmetry for initial positions (statically): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + hexagonal supercell. + + + Subroutine GETGRP returns: Found 1 space group operations + (whereof 1 operations were pure point group operations) + out of a pool of 24 trial point group operations. + + +The static configuration has the point symmetry C_1 . + + +Analysis of symmetry for dynamics (positions and initial velocities): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + hexagonal supercell. + + + Subroutine GETGRP returns: Found 1 space group operations + (whereof 1 operations were pure point group operations) + out of a pool of 24 trial point group operations. + + +The dynamic configuration has the point symmetry C_1 . + + +Analysis of constrained symmetry for selective dynamics: +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + hexagonal supercell. + + + Subroutine GETGRP returns: Found 1 space group operations + (whereof 1 operations were pure point group operations) + out of a pool of 24 trial point group operations. + + +The constrained configuration has the point symmetry C_1 . + + + KPOINTS: K-Point Grid Created by Matt Darby on 30 + +Automatic generation of k-mesh. +Space group operators: + irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z + 1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + Subroutine IBZKPT returns following result: + =========================================== + + Found 85 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + 0.076923 0.000000 0.000000 2.000000 + 0.153846 0.000000 0.000000 2.000000 + 0.230769 0.000000 0.000000 2.000000 + 0.307692 0.000000 0.000000 2.000000 + 0.384615 0.000000 0.000000 2.000000 + 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100 NGZF= 240 + support grid NGXF= 100 NGYF= 100 NGZF= 240 + ions per type = 44 1 1 4 + NGX,Y,Z is equivalent to a cutoff of 10.86, 10.86, 10.88 a.u. + NGXF,Y,Z is equivalent to a cutoff of 21.72, 21.72, 21.76 a.u. + + + I would recommend the setting: + dimension x,y,z NGX = 50 NGY = 50 NGZ = 120 + SYSTEM = unknown system + POSCAR = POSCAR file for Cu_3x3x5.xsd | Created o + + Startparameter for this run: + NWRITE = 1 write-flag & timer + PREC = accura normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + METAGGA= F non-selfconsistent MetaGGA calc. + + Electronic Relaxation 1 + ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.48 12.48 29.90*2*pi/ulx,y,z + ENINI = 400.0 initial cutoff + ENAUG = 644.9 eV augmentation charge cutoff + NELM = 100; NELMIN= 2; NELMDL=-10 # of ELM steps + EDIFF = 0.1E-06 stopping-criterion for ELM + LREAL = T real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 1 Vosko Wilk Nusair interpolation + ROPT = -0.00020 -0.00020 -0.00020 -0.00020 + Ionic relaxation + EDIFFG = -.1E-01 stopping-criterion for IOM + NSW = 200 number of steps for IOM + NBLOCK = 1; KBLOCK = 200 inner block; outer block + IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 10 steps in history (QN), initial steepest desc. (CG) + ISIF = 2 stress and relaxation + IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 2 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.1250 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.134E-26a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 16.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 63.55102.91 12.01 1.00 + Ionic Valenz + ZVAL = 11.00 9.00 4.00 1.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 1.00 1.00 + NELECT = 501.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 1; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 68 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0010 energy-eigenvalue tresh-hold + EBREAK = 0.82E-10 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 18.61 125.57 + Fermi-wavevector in a.u.,A,eV,Ry = 1.331876 2.516881 24.135288 1.773894 + Thomas-Fermi vector in A = 2.460854 + + Write flags + LWAVE = F write WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT) + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = T correct potential (dipole corrections) + IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = MK GGA type + LEXCH = 43 internal setting for exchange type + VOSKOWN= 1 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + vdW DFT: + LUSE_VDW = T switch on vdW DFT + Zab_VDW =-.8491 correlation parameter + PARAM1 =0.1234 + PARAM2 =1.0000 + PARAM3 =0.0000 + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + LINTERFAST= F fast interpolation + KINTER = 0 interpolate to denser k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = 0.100 relaxation time in fs + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + + + +-------------------------------------------------------------------------------------------------------- + + + conjugate gradient relaxation of ions + using selective dynamics as specified on POSCAR + charge density and potential will be updated during run + non-spin polarized calculation + RMM-DIIS sequential band-by-band and + variant of blocked Davidson during initial phase + perform sub-space diagonalisation + before iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 53 + real space projection scheme for non local part + use partial core corrections + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Methfessel and Paxton Order N= 1 SIGMA = 0.10 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 400.00 + volume of cell : 930.40 + direct lattice vectors reciprocal lattice vectors + 5.412900000 -5.412900000 -0.000000000 0.123162568 -0.061581284 -0.061581284 + 0.000000000 5.412900000 -5.412900000 0.061581284 0.061581284 -0.123162568 + 10.584969359 10.584969359 10.584969359 0.031491195 0.031491195 0.031491195 + + length of vectors + 7.654996592 7.654996592 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+ maximum number of plane-waves: 16959 + maximum index in each direction: + IXMAX= 12 IYMAX= 12 IZMAX= 29 + IXMIN= -12 IYMIN= -12 IZMIN= -29 + + NGX is ok and might be reduce to 50 + NGY is ok and might be reduce to 50 + NGZ is ok and might be reduce to 118 + + real space projection operators: + total allocation : 32098.05 KBytes + max/ min on nodes : 8333.11 7714.81 + + + parallel 3D FFT for wavefunctions: + minimum data exchange during FFTs selected (reduces bandwidth) + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP on root node 292243. kBytes +======================================================================== + + base : 30000. kBytes + nonlr-proj: 15881. kBytes + fftplans : 5374. kBytes + grid : 10087. kBytes + one-center: 202. kBytes + wavefun : 230699. kBytes + + INWAV: cpu time 0.0000: real time 0.0000 + Broyden mixing: mesh for mixing (old mesh) + NGX = 25 NGY = 25 NGZ = 59 + (NGX =100 NGY =100 NGZ =240) + gives a total of 36875 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 501.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for non-local projection operator 1592 + Maximum index for augmentation-charges 1054 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.182 + Maximum number of real-space cells 4x 4x 2 + Maximum number of reciprocal cells 2x 2x 5 + + FEWALD executed in parallel + FEWALD: cpu time 0.0028: real time 0.0028 + + +----------------------------------------- Iteration 9( 1) --------------------------------------- + + + POTLOK: cpu time 3.2004: real time 3.3481 + SETDIJ: cpu time 0.0100: real time 0.0100 + EDDAV: cpu time 119.9894: real time 120.1158 + DOS: cpu time 0.0132: real time 0.0133 + CHARGE: cpu time 3.9095: real time 3.9384 + MIXING: cpu time 0.0013: real time 0.0013 + -------------------------------------------- + LOOP: cpu time 127.1271: real time 127.4319 + + eigenvalue-minimisations : 51680 + total energy-change (2. order) :-0.1622992E-02 (-0.1839645E+00) + number of electron 500.9999941 magnetization + augmentation part 320.3924722 magnetization + + DIPCOR: dipole corrections for dipol + direction 3 min pos 183, + dipolmoment -0.088541 -0.088541 -0.088541 electrons x Angstroem + Tr[quadrupol] -4867.622455 + + energy correction for charged system 0.000000 eV + dipol+quadrupol energy correction -0.002287 eV + added-field ion interaction -7.191567 eV (added to PSCEN) + + + free energy = -0.857844890403E+02 energy without entropy= -0.857660908366E+02 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 2) --------------------------------------- + + + POTLOK: cpu time 3.1335: real time 3.1394 + SETDIJ: cpu time 0.0104: real time 0.0104 + EDDIAG: cpu time 17.6015: real time 17.6073 + RMM-DIIS: cpu time 49.7493: real time 49.8878 + ORTHCH: cpu time 2.7022: real time 2.7020 + DOS: cpu time 0.0131: real time 0.0130 + CHARGE: cpu time 3.9485: real time 3.9809 + MIXING: cpu time 0.0014: real time 0.0014 + -------------------------------------------- + LOOP: cpu time 77.1632: real time 77.3474 + + eigenvalue-minimisations : 51922 + total energy-change (2. order) :-0.4285820E-03 (-0.6295345E-03) + number of electron 500.9999941 magnetization + augmentation part 320.3989911 magnetization + + DIPCOR: dipole corrections for dipol + direction 3 min pos 183, + dipolmoment -0.087643 -0.087643 -0.087643 electrons x Angstroem + Tr[quadrupol] -4867.634552 + + energy correction for charged system 0.000000 eV + dipol+quadrupol energy correction -0.002241 eV + added-field ion interaction -7.118573 eV (added to PSCEN) + + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5315 + 0.5315 + + free energy = -0.857849176223E+02 energy without entropy= -0.857663005616E+02 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 3) --------------------------------------- + + + POTLOK: cpu time 3.3926: real time 3.3959 + SETDIJ: cpu time 0.0101: real time 0.0101 + EDDIAG: cpu time 17.3722: real time 17.3711 + RMM-DIIS: cpu time 50.1795: real time 50.3738 + ORTHCH: cpu time 2.7180: real time 2.7173 + DOS: cpu time 0.0134: real time 0.0134 + CHARGE: cpu time 3.9929: real time 3.9925 + MIXING: cpu time 0.0015: real time 0.0015 + -------------------------------------------- + LOOP: cpu time 77.6831: real time 77.8816 + + eigenvalue-minimisations : 52707 + total energy-change (2. order) : 0.1097786E-03 (-0.6228761E-04) + number of electron 500.9999941 magnetization + augmentation part 320.3991374 magnetization + + DIPCOR: dipole corrections for dipol + direction 3 min pos 183, + dipolmoment -0.087842 -0.087842 -0.087842 electrons x Angstroem + Tr[quadrupol] -4867.617977 + + energy correction for charged system 0.000000 eV + dipol+quadrupol energy correction -0.002251 eV + added-field ion interaction -7.134795 eV (added to PSCEN) + + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0482 + 1.7378 0.3586 + + free energy = -0.857848078437E+02 energy without entropy= -0.857664198253E+02 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 4) --------------------------------------- + + + POTLOK: cpu time 3.3749: real time 3.3909 + SETDIJ: cpu time 0.0100: real time 0.0102 + EDDIAG: cpu time 17.7593: real time 17.8115 + 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8.40287 2.98735 -0.62283 -0.000550 0.000575 -0.000553 + 6.61046 2.99936 -2.41305 -0.001308 0.000559 -0.001498 + 6.61970 4.80906 3.00127 0.000723 -0.003412 -0.001190 + 8.30779 6.63893 4.83526 -0.001149 -0.004106 -0.000812 + 8.57607 7.63008 4.44370 -0.000745 0.007636 -0.003894 + 8.18845 5.94856 3.96092 -0.004893 -0.003073 -0.001571 + 9.11433 6.23555 5.46401 0.002880 -0.004992 0.004557 + 7.37388 6.69786 5.40931 -0.005875 0.002637 0.005431 + ----------------------------------------------------------------------------------- + total drift: -0.004889 -0.009830 -0.010843 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -85.79284510 eV + + energy without entropy= -85.77574095 energy(sigma->0) = -85.78714372 + + d Force = 0.2559243E-04[ 0.162E-04, 0.350E-04] d Energy = 0.2625617E-04-0.664E-06 + d Force =-0.4834441E+01[-0.483E+01,-0.483E+01] d Ewald =-0.4834441E+01 0.117E-06 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.2949: real time 3.2942 + + +-------------------------------------------------------------------------------------------------------- + + + stress matrix after NEB project (eV) + -12.04322 3.35508 3.40587 + 3.35508 -11.96682 3.48939 + 3.40587 3.48939 -11.92995 + FORCES: max atom, RMS 0.008603 0.002888 + FORCE total and by dimension 0.020425 0.007636 + Stress total and by dimension 22.374814 12.043223 + Conjugate gradient step on ions: + trial-energy change: -0.000026 1 .order -0.000026 -0.000035 -0.000016 + (g-gl).g = 0.118E-04 g.g = 0.122E-04 gl.gl = 0.151E-04 + g(Force) = 0.122E-04 g(Stress)= 0.000E+00 ortho = 0.334E-06 + gamma = 0.78450 + trial = 2.81524 + opt step = 4.62282 (harmonic = 5.25382) maximal distance =0.00183302 + next E = -85.792850 (d E = -0.00003) + + +-------------------------------------------------------------------------------------------------------- + + + + reached required accuracy - stopping structural energy minimisation + LOOP+: cpu time 764.0901: real time 765.1833 + 4ORBIT: cpu time 0.0000: real time 0.0000 + + total amount of memory used by VASP on root node 292243. kBytes +======================================================================== + + base : 30000. kBytes + nonlr-proj: 15881. kBytes + fftplans : 5374. kBytes + grid : 10087. kBytes + one-center: 202. kBytes + wavefun : 230699. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 67407.477 + User time (sec): 64479.835 + System time (sec): 2927.641 + Elapsed time (sec): 67509.274 + + Maximum memory used (kb): 538580. + Average memory used (kb): 0. + + Minor page faults: 7612532 + Major page faults: 0 + Voluntary context switches: 3128435 diff --git a/tests/data/chemical_reaction/RhCu_xHfcc/INCAR b/tests/data/chemical_reaction/RhCu_xHfcc/INCAR new file mode 100644 index 0000000..aa47dbe --- /dev/null +++ b/tests/data/chemical_reaction/RhCu_xHfcc/INCAR @@ -0,0 +1,42 @@ +INCAR file from C:\Users\Matt\Documents\Materials Studio Projects\TempProject Files\Documents\PdAu_CH4_PRv2.xsd. Created by Matt Darby on 30-Nov-2017. +INCAR file. Created by M Darby on 30-Nov-2017. +NWRITE = 1 +LWAVE = .FALSE. # write WAVECAR? +LCHARG = .FALSE. # write CHGCAR? +LVTOT = .FALSE. # write LOCPOT? + +GGA = MK # OptB86b-vdW XC-functional used +PARAM1 = 0.1234 +PARAM2 = 1.0000 +LUSE_VDW = .TRUE. +AGGAC = 0.0000 + +IDIPOL = 3 +LDIPOL = .TRUE. + +# Electronic relaxation +ENCUT = 400 # Energy cutoff in eV +# IALGO = 48 # 8: CG, 48: DIIS algorithm for electrons +ALGO = FAST +VOSKOWN = 1 # Default for PBE, RPBE +PREC = ACCURATE +LREAL = AUTO +ROPT = 2e-4 2e-4 2e-4 2e-4 +ISTART = 0 +NELM = 100 +NELMDL = -10 +EDIFF = 1e-7 # This and EDIFFG are the tolerance parameters +ISYM = 2 + +# Ionic relaxation +NSW = 200 # number of steps in optimization (default 0!) +ISIF = 2 # 0: relax ions, 1,2:relax ions,calc stresses, 3:relax ion+cell +IBRION = 2 # 1: quasi-NR, 2:CG algorithm for ions +EDIFFG = -0.01 # For high accuracy, use -0.01 or -0.02 +POTIM = 0.4 # reduce trial step in optimization +ISMEAR = 1 # 0: Gaussian, electron smearing +SIGMA = 0.1 # If gas phase, set to 0.01 + +# Parallel +NPAR = 8 +LPLANE = .TRUE. diff --git a/tests/data/chemical_reaction/RhCu_xHfcc/OUTCAR b/tests/data/chemical_reaction/RhCu_xHfcc/OUTCAR new file mode 100644 index 0000000..d8a31f1 --- /dev/null +++ b/tests/data/chemical_reaction/RhCu_xHfcc/OUTCAR @@ -0,0 +1,1908 @@ + vasp.5.4.1 24Jun15 (build Dec 04 2015 16:58:54) complex + + executed on IFC91_ompi date 2018.05.31 03:07:40 + running on 32 total cores + distrk: each k-point on 32 cores, 1 groups + distr: one band on NCORES_PER_BAND= 4 cores, 8 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + POTCAR: PAW_PBE Cu 05Jan2001 + POTCAR: PAW_PBE Rh 06Sep2000 + POTCAR: PAW_PBE H 15Jun2001 + + ----------------------------------------------------------------------------- +| | +| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | +| | +| You have switched on vdW-DFT. | +| This routine was written and supplied by Jiri Klimes. | +| We recommed that you carefully read and cite the following | +| publication | +| J. Klimes, D.R. Bowler, A. Michelides | +| J. Phys.: Cond Matt. 22 022201 (2010) | +| J. Klimes, D.R. Bowler, A. Michelides | +| Phys. Rev. B. 83, 195131 (2011) | +| and references therein. | +| | + ----------------------------------------------------------------------------- + + POTCAR: PAW_PBE Cu 05Jan2001 + local pseudopotential read in + partial core-charges read in + atomic valenz-charges read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE Rh 06Sep2000 + local pseudopotential read in + partial core-charges read in + atomic valenz-charges read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE H 15Jun2001 + local pseudopotential read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 3 + number of lm-projection operators is LMMAX = 5 + + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 16.25 + optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry + Optimized for a Real-space Cutoff 1.55 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 2 9 10.239 4.977 0.78E-05 0.33E-04 0.53E-07 + 2 9 10.239 13.467 0.10E-03 0.30E-03 0.20E-06 + 0 10 10.239 13.303 0.19E-04 0.19E-05 0.69E-08 + 0 10 10.239 44.613 0.65E-04 0.24E-05 0.85E-07 + 1 9 10.239 5.276 0.25E-04 0.19E-04 0.22E-07 + 1 9 10.239 7.322 0.84E-04 0.97E-04 0.11E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 15.12 + optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry + Optimized for a Real-space Cutoff 1.70 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 2 9 10.129 3.971 0.16E-04 0.22E-05 0.64E-07 + 2 9 10.129 27.544 0.10E-03 0.24E-04 0.29E-06 + 0 10 10.129 20.781 0.20E-04 0.19E-06 0.11E-07 + 0 10 10.129 69.103 0.45E-04 0.21E-04 0.91E-07 + 1 10 10.129 7.864 0.65E-05 0.54E-05 0.31E-07 + 1 10 10.129 10.811 0.30E-04 0.39E-05 0.12E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 34.20 + optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry + Optimized for a Real-space Cutoff 1.34 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 8 9.919 4.436 0.31E-04 0.59E-04 0.66E-07 + 0 8 9.919 16.131 0.16E-03 0.20E-03 0.35E-06 + 1 8 9.919 4.654 0.19E-03 0.46E-03 0.40E-06 + + ----------------------------------------------------------------------------- +| | +| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | +| | +| You enforced a specific xc-type in the INCAR file, | +| a different type was found on the POTCAR file | +| I HOPE YOU KNOW, WHAT YOU ARE DOING | +| | + ----------------------------------------------------------------------------- + + PAW_PBE Cu 05Jan2001 : + energy of atom 1 EATOM=-1390.9800 + kinetic energy error for atom= 0.0117 (will be added to EATOM!!) + PAW_PBE Rh 06Sep2000 : + energy of atom 2 EATOM= -616.5493 + kinetic energy error for atom= 0.0043 (will be added to EATOM!!) + PAW_PBE H 15Jun2001 : + energy of atom 3 EATOM= -12.4884 + kinetic energy error for atom= 0.0098 (will be added to EATOM!!) + + + POSCAR: POSCAR file for Cu_3x3x5.xsd | Created o + positions in direct lattice + velocities in cartesian coordinates + exchange correlation table for LEXCH = 43 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + VTST: version 3.1, (03/28/14) + + CHAIN: initializing optimizer + + OPT: Using VASP Conjugate-Gradient optimizer + CHAIN: Read ICHAIN 0 + + POSCAR: POSCAR file for Cu_3x3x5.xsd | Created o + positions in direct lattice + velocities in cartesian coordinates + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.222 0.111 0.000- 2 2.55 7 2.55 5 2.55 9 2.55 4 2.55 3 2.55 10 2.55 14 2.55 + 13 2.55 + 2 0.222 0.444 0.000- 1 2.55 8 2.55 7 2.55 3 2.55 5 2.55 6 2.55 11 2.55 14 2.55 + 15 2.55 + 3 0.222 0.778 0.000- 9 2.55 8 2.55 6 2.55 1 2.55 2 2.55 4 2.55 12 2.55 13 2.55 + 15 2.55 + 4 0.556 0.111 0.000- 5 2.55 8 2.55 6 2.55 7 2.55 1 2.55 3 2.55 13 2.55 16 2.55 + 17 2.55 + 5 0.556 0.444 0.000- 4 2.55 1 2.55 17 2.55 6 2.55 8 2.55 2 2.55 9 2.55 14 2.55 + 18 2.55 + 6 0.556 0.778 0.000- 3 2.55 4 2.55 5 2.55 9 2.55 7 2.55 2 2.55 15 2.55 16 2.55 + 18 2.55 + 7 0.889 0.111 0.000- 1 2.55 8 2.55 2 2.55 4 2.55 9 2.55 6 2.55 10 2.55 11 2.55 + 16 2.55 + 8 0.889 0.444 0.000- 2 2.55 7 2.55 4 2.55 3 2.55 11 2.55 9 2.55 5 2.55 12 2.55 + 17 2.55 + 9 0.889 0.778 0.000- 3 2.55 1 2.55 6 2.55 7 2.55 8 2.55 5 2.55 10 2.55 12 2.55 + 18 2.55 + 10 0.000 0.000 0.114- 21 2.54 38 2.55 44 2.55 16 2.55 11 2.55 12 2.55 13 2.55 18 2.55 + 14 2.55 1 2.55 7 2.55 9 2.55 + 11 0.000 0.333 0.114- 21 2.54 12 2.55 15 2.55 8 2.55 10 2.55 17 2.55 14 2.55 16 2.55 + 2 2.55 7 2.55 30 2.55 27 2.56 + 12 0.000 0.667 0.114- 38 2.55 30 2.55 11 2.55 17 2.55 18 2.55 15 2.55 10 2.55 13 2.55 + 9 2.55 3 2.55 8 2.55 35 2.56 + 13 0.333 0.000 0.114- 24 2.54 41 2.54 16 2.55 17 2.55 14 2.55 15 2.55 10 2.55 12 2.55 + 3 2.55 4 2.55 1 2.55 38 2.55 + 14 0.333 0.333 0.114- 24 2.54 21 2.54 15 2.55 17 2.55 18 2.55 13 2.55 11 2.55 10 2.55 + 5 2.55 1 2.55 2 2.55 32 2.55 + 15 0.333 0.667 0.114- 32 2.54 18 2.55 14 2.55 11 2.55 16 2.55 12 2.55 13 2.55 6 2.55 + 2 2.55 3 2.55 30 2.55 41 2.55 + 16 0.667 0.000 0.114- 44 2.55 13 2.55 15 2.55 17 2.55 18 2.55 10 2.55 11 2.55 6 2.55 + 4 2.55 7 2.55 41 2.55 27 2.56 + 17 0.667 0.333 0.114- 24 2.54 18 2.55 14 2.55 13 2.55 12 2.55 5 2.55 11 2.55 16 2.55 + 4 2.55 8 2.55 27 2.55 35 2.55 + 18 0.667 0.667 0.114- 32 2.54 35 2.55 15 2.55 17 2.55 14 2.55 16 2.55 12 2.55 10 2.55 + 5 2.55 6 2.55 9 2.55 44 2.55 + 19 0.997 0.998 0.453- 42 2.51 43 2.52 36 2.52 26 2.53 25 2.55 45 2.56 20 2.56 22 2.56 + 28 2.59 + 20 0.220 0.108 0.339- 38 2.51 21 2.53 24 2.54 26 2.54 23 2.54 43 2.55 37 2.55 22 2.56 + 19 2.56 29 2.57 31 2.57 45 2.60 + 21 0.110 0.222 0.227- 20 2.53 11 2.54 10 2.54 44 2.54 29 2.54 14 2.54 26 2.55 27 2.55 + 30 2.55 38 2.55 24 2.56 32 2.56 + 22 0.332 0.998 0.453- 39 2.51 37 2.52 36 2.53 23 2.53 25 2.55 20 2.56 45 2.56 19 2.56 + 33 2.59 + 23 0.554 0.113 0.340- 25 2.52 22 2.53 20 2.54 24 2.54 27 2.54 31 2.54 41 2.55 34 2.55 + 37 2.55 40 2.55 33 2.56 26 2.57 + 24 0.444 0.222 0.227- 20 2.54 14 2.54 13 2.54 23 2.54 17 2.54 41 2.54 31 2.54 27 2.55 + 35 2.55 38 2.55 21 2.56 32 2.56 + 25 0.669 0.007 0.452- 23 2.52 26 2.52 33 2.53 28 2.53 40 2.54 19 2.55 22 2.55 39 2.56 + 42 2.56 + 26 0.890 0.113 0.340- 25 2.52 19 2.53 27 2.54 20 2.54 29 2.54 21 2.55 44 2.55 34 2.55 + 43 2.55 40 2.55 28 2.56 23 2.57 + 27 0.777 0.223 0.228- 26 2.54 23 2.54 34 2.55 21 2.55 24 2.55 30 2.55 35 2.55 44 2.55 + 41 2.55 17 2.55 11 2.56 16 2.56 + 28 0.998 0.338 0.454- 33 2.51 34 2.52 25 2.53 36 2.54 26 2.56 39 2.57 45 2.57 29 2.57 + 19 2.59 + 29 0.222 0.446 0.339- 30 2.52 32 2.53 37 2.54 31 2.54 26 2.54 21 2.54 34 2.56 40 2.56 + 28 2.57 20 2.57 45 2.59 39 2.62 + 30 0.111 0.556 0.227- 29 2.52 38 2.55 37 2.55 34 2.55 12 2.55 27 2.55 32 2.55 41 2.55 + 21 2.55 35 2.55 15 2.55 11 2.55 + 31 0.555 0.446 0.339- 35 2.53 32 2.53 43 2.54 29 2.54 23 2.54 24 2.54 34 2.56 40 2.56 + 33 2.57 20 2.57 45 2.59 42 2.62 + 32 0.445 0.557 0.227- 31 2.53 29 2.53 15 2.54 18 2.54 41 2.55 44 2.55 35 2.55 30 2.55 + 14 2.55 40 2.56 24 2.56 21 2.56 + 33 0.670 0.338 0.454- 28 2.51 25 2.53 34 2.53 36 2.54 23 2.56 42 2.57 31 2.57 45 2.57 + 22 2.59 + 34 0.888 0.446 0.341- 28 2.52 33 2.53 36 2.54 35 2.54 27 2.55 30 2.55 26 2.55 23 2.55 + 37 2.55 43 2.55 31 2.56 29 2.56 + 35 0.777 0.556 0.227- 31 2.53 34 2.54 38 2.55 43 2.55 18 2.55 32 2.55 27 2.55 44 2.55 + 30 2.55 24 2.55 17 2.55 12 2.56 + 36 0.000 0.670 0.453- 19 2.52 22 2.53 43 2.53 37 2.54 28 2.54 33 2.54 34 2.54 39 2.55 + 42 2.55 + 37 0.223 0.778 0.341- 22 2.52 40 2.53 36 2.54 29 2.54 20 2.55 41 2.55 30 2.55 34 2.55 + 23 2.55 39 2.56 38 2.56 43 2.59 + 38 0.110 0.889 0.227- 20 2.51 44 2.55 41 2.55 35 2.55 30 2.55 10 2.55 12 2.55 13 2.55 + 24 2.55 21 2.55 37 2.56 43 2.56 + 39 0.334 0.672 0.456- 46 1.83 22 2.51 36 2.55 37 2.56 42 2.56 25 2.56 28 2.57 40 2.58 + 45 2.59 29 2.62 + 40 0.556 0.781 0.341- 43 2.53 37 2.53 25 2.54 41 2.54 44 2.55 26 2.55 23 2.55 32 2.56 + 31 2.56 29 2.56 42 2.58 39 2.58 + 41 0.444 0.890 0.227- 40 2.54 24 2.54 13 2.54 37 2.55 38 2.55 32 2.55 23 2.55 30 2.55 + 27 2.55 15 2.55 16 2.55 44 2.56 + 42 0.668 0.672 0.456- 46 1.83 19 2.51 36 2.55 39 2.56 43 2.56 25 2.56 33 2.57 40 2.58 + 45 2.59 31 2.62 + 43 0.885 0.778 0.341- 19 2.52 36 2.53 40 2.53 31 2.54 44 2.54 20 2.55 35 2.55 34 2.55 + 26 2.55 42 2.56 38 2.56 37 2.59 + 44 0.778 0.890 0.227- 43 2.54 21 2.54 40 2.55 38 2.55 32 2.55 16 2.55 10 2.55 26 2.55 + 35 2.55 27 2.55 18 2.55 41 2.56 + 45 0.331 0.332 0.455- 46 1.74 22 2.56 19 2.56 28 2.57 33 2.57 29 2.59 31 2.59 42 2.59 + 39 2.59 20 2.60 + 46 0.438 0.545 0.511- 45 1.74 39 1.83 42 1.83 + + LATTYP: Found a hexagonal cell. + ALAT = 7.6549965918 + C/A-ratio = 2.3949984178 + + Lattice vectors: + + A1 = ( 5.4129000000, -5.4129000000, -0.0000000000) + A2 = ( 0.0000000000, 5.4129000000, -5.4129000000) + A3 = ( 10.5849693586, 10.5849693586, 10.5849693586) + + +Analysis of symmetry for initial positions (statically): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + hexagonal supercell. + + + Subroutine GETGRP returns: Found 1 space group operations + (whereof 1 operations were pure point group operations) + out of a pool of 24 trial point group operations. + + +The static configuration has the point symmetry C_1 . + + +Analysis of symmetry for dynamics (positions and initial velocities): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + hexagonal supercell. + + + Subroutine GETGRP returns: Found 1 space group operations + (whereof 1 operations were pure point group operations) + out of a pool of 24 trial point group operations. + + +The dynamic configuration has the point symmetry C_1 . + + +Analysis of constrained symmetry for selective dynamics: +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + hexagonal supercell. + + + Subroutine GETGRP returns: Found 1 space group operations + (whereof 1 operations were pure point group operations) + out of a pool of 24 trial point group operations. + + +The constrained configuration has the point symmetry C_1 . + + + KPOINTS: K-Point Grid Created by Matt Darby on 30 + +Automatic generation of k-mesh. +Space group operators: + irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z + 1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + Subroutine IBZKPT returns following result: + =========================================== + + Found 85 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + 0.076923 0.000000 0.000000 2.000000 + 0.153846 0.000000 0.000000 2.000000 + 0.230769 0.000000 0.000000 2.000000 + 0.307692 0.000000 0.000000 2.000000 + 0.384615 0.000000 0.000000 2.000000 + 0.461538 0.000000 0.000000 2.000000 + 0.000000 0.076923 0.000000 2.000000 + 0.076923 0.076923 0.000000 2.000000 + 0.153846 0.076923 0.000000 2.000000 + 0.230769 0.076923 -0.000000 2.000000 + 0.307692 0.076923 0.000000 2.000000 + 0.384615 0.076923 -0.000000 2.000000 + 0.461538 0.076923 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-0.028422 2.000000 + -0.018948 0.052107 -0.033159 2.000000 + -0.009474 0.047370 -0.037896 2.000000 + 0.000000 0.042633 -0.042633 2.000000 + 0.009474 0.037896 -0.047370 2.000000 + 0.018948 0.033159 -0.052107 2.000000 + + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 85 k-points in BZ NKDIM = 85 number of bands NBANDS= 296 + number of dos NEDOS = 301 number of ions NIONS = 46 + non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 + total plane-waves NPLWV = 300000 + max r-space proj IRMAX = 6660 max aug-charges IRDMAX= 18523 + dimension x,y,z NGX = 50 NGY = 50 NGZ = 120 + dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 240 + support grid NGXF= 100 NGYF= 100 NGZF= 240 + ions per type = 44 1 1 + NGX,Y,Z is equivalent to a cutoff of 10.86, 10.86, 10.88 a.u. + NGXF,Y,Z is equivalent to a cutoff of 21.72, 21.72, 21.76 a.u. + + + I would recommend the setting: + dimension x,y,z NGX = 50 NGY = 50 NGZ = 120 + SYSTEM = unknown system + POSCAR = POSCAR file for Cu_3x3x5.xsd | Created o + + Startparameter for this run: + NWRITE = 1 write-flag & timer + PREC = accura normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + METAGGA= F non-selfconsistent MetaGGA calc. + + Electronic Relaxation 1 + ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.48 12.48 29.90*2*pi/ulx,y,z + ENINI = 400.0 initial cutoff + ENAUG = 516.5 eV augmentation charge cutoff + NELM = 100; NELMIN= 2; NELMDL=-10 # of ELM steps + EDIFF = 0.1E-06 stopping-criterion for ELM + LREAL = T real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 1 Vosko Wilk Nusair interpolation + ROPT = -0.00020 -0.00020 -0.00020 + Ionic relaxation + EDIFFG = -.1E-01 stopping-criterion for IOM + NSW = 200 number of steps for IOM + NBLOCK = 1; KBLOCK = 200 inner block; outer block + IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 1 steps in history (QN), initial steepest desc. (CG) + ISIF = 2 stress and relaxation + IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 2 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.4000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.134E-26a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 16.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 63.55102.91 1.00 + Ionic Valenz + ZVAL = 11.00 9.00 1.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 1.00 + NELECT = 494.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 1; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 68 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0010 energy-eigenvalue tresh-hold + EBREAK = 0.84E-10 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 20.23 136.49 + Fermi-wavevector in a.u.,A,eV,Ry = 1.325644 2.505104 23.909948 1.757332 + Thomas-Fermi vector in A = 2.455089 + + Write flags + LWAVE = F write WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT) + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = T correct potential (dipole corrections) + IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = MK GGA type + LEXCH = 43 internal setting for exchange type + VOSKOWN= 1 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + vdW DFT: + LUSE_VDW = T switch on vdW DFT + Zab_VDW =-.8491 correlation parameter + PARAM1 =0.1234 + PARAM2 =1.0000 + PARAM3 =0.0000 + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + LINTERFAST= F fast interpolation + KINTER = 0 interpolate to denser k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = 0.100 relaxation time in fs + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + + + +-------------------------------------------------------------------------------------------------------- + + + conjugate gradient relaxation of ions + using selective dynamics as specified on POSCAR + charge density and potential will be updated during run + non-spin polarized calculation + RMM-DIIS sequential band-by-band and + variant of blocked Davidson during initial phase + perform sub-space diagonalisation + before iterative eigenvector-optimisation + 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waves: 16886 + k-point 57 : -0.2308 0.3077 0.0000 plane waves: 16910 + k-point 58 : -0.1538 0.3077 0.0000 plane waves: 16933 + k-point 59 : -0.0769 0.3077 0.0000 plane waves: 16910 + k-point 60 : -0.0000 0.3846 0.0000 plane waves: 16874 + k-point 61 : 0.0769 0.3846-0.0000 plane waves: 16868 + k-point 62 : 0.1538 0.3846 0.0000 plane waves: 16850 + k-point 63 : 0.2308 0.3846-0.0000 plane waves: 16872 + k-point 64 : 0.3077 0.3846 0.0000 plane waves: 16896 + k-point 65 : 0.3846 0.3846 0.0000 plane waves: 16872 + k-point 66 : 0.4615 0.3846 0.0000 plane waves: 16850 + k-point 67 : -0.4615 0.3846 0.0000 plane waves: 16868 + k-point 68 : -0.3846 0.3846 0.0000 plane waves: 16874 + k-point 69 : -0.3077 0.3846 0.0000 plane waves: 16914 + k-point 70 : -0.2308 0.3846-0.0000 plane waves: 16913 + k-point 71 : -0.1538 0.3846 0.0000 plane waves: 16913 + k-point 72 : -0.0769 0.3846-0.0000 plane waves: 16914 + k-point 73 : -0.0000 0.4615 0.0000 plane waves: 16856 + k-point 74 : 0.0769 0.4615 0.0000 plane waves: 16856 + k-point 75 : 0.1538 0.4615 0.0000 plane waves: 16850 + k-point 76 : 0.2308 0.4615 0.0000 plane waves: 16884 + k-point 77 : 0.3077 0.4615 0.0000 plane waves: 16884 + k-point 78 : 0.3846 0.4615 0.0000 plane waves: 16850 + k-point 79 : 0.4615 0.4615 0.0000 plane waves: 16856 + k-point 80 : -0.4615 0.4615-0.0000 plane waves: 16856 + k-point 81 : -0.3846 0.4615 0.0000 plane waves: 16868 + k-point 82 : -0.3077 0.4615 0.0000 plane waves: 16897 + k-point 83 : -0.2308 0.4615 0.0000 plane waves: 16885 + k-point 84 : -0.1538 0.4615-0.0000 plane waves: 16897 + k-point 85 : -0.0769 0.4615 0.0000 plane waves: 16868 + + maximum and minimum number of plane-waves per node : 4265 4197 + + maximum number of plane-waves: 16959 + maximum index in each direction: + IXMAX= 12 IYMAX= 12 IZMAX= 29 + IXMIN= -12 IYMIN= -12 IZMIN= -29 + + NGX is ok and might be reduce to 50 + NGY is ok and might be reduce to 50 + NGZ is ok and might be reduce to 118 + + real space projection operators: + total allocation : 31439.70 KBytes + max/ min on nodes : 8165.98 7559.14 + + + parallel 3D FFT for wavefunctions: + minimum data exchange during FFTs selected (reduces bandwidth) + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP on root node 284329. kBytes +======================================================================== + + base : 30000. kBytes + nonlr-proj: 15232. kBytes + fftplans : 5374. kBytes + grid : 9312. kBytes + one-center: 186. kBytes + wavefun : 224225. kBytes + + INWAV: cpu time 0.0000: real time 0.0000 + Broyden mixing: mesh for mixing (old mesh) + NGX = 25 NGY = 25 NGZ = 59 + (NGX =100 NGY =100 NGZ =240) + gives a total of 36875 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 494.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for non-local projection operator 1596 + Maximum index for augmentation-charges 1054 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.182 + Maximum number of real-space cells 4x 4x 2 + Maximum number of reciprocal cells 2x 2x 5 + + FEWALD executed in parallel + FEWALD: cpu time 0.0035: real time 0.0035 + + +----------------------------------------- Iteration 9( 1) --------------------------------------- + + + POTLOK: cpu time 3.7267: real time 3.7282 + SETDIJ: cpu time 0.0099: real time 0.0099 + EDDAV: cpu time 125.1002: real time 125.3523 + DOS: cpu time 0.0142: real time 0.0142 + CHARGE: cpu time 4.1653: real time 4.1667 + MIXING: cpu time 0.0014: real time 0.0014 + -------------------------------------------- + LOOP: cpu time 133.0200: real time 133.2779 + + eigenvalue-minimisations : 50384 + total energy-change (2. order) :-0.5681812E-03 (-0.4758275E-01) + number of electron 493.9999956 magnetization + augmentation part 320.2130592 magnetization + + DIPCOR: dipole corrections for dipol + direction 3 min pos 176, + dipolmoment 0.016780 0.016780 0.016780 electrons x Angstroem + Tr[quadrupol] -4780.140891 + + energy correction for charged system 0.000000 eV + dipol+quadrupol energy correction -0.000082 eV + added-field ion interaction 0.142850 eV (added to PSCEN) + + + free energy = -0.658027932160E+02 energy without entropy= -0.657954795600E+02 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 2) --------------------------------------- + + + POTLOK: cpu time 3.5698: real time 3.5712 + SETDIJ: cpu time 0.0099: real time 0.0099 + EDDIAG: cpu time 18.7210: real time 18.7409 + RMM-DIIS: cpu time 50.0615: real time 50.1162 + ORTHCH: cpu time 2.7099: real time 2.7107 + DOS: cpu time 0.0142: real time 0.0142 + CHARGE: cpu time 4.1819: real time 4.1830 + MIXING: cpu time 0.0014: real time 0.0014 + -------------------------------------------- + LOOP: cpu time 79.2714: real time 79.3511 + + eigenvalue-minimisations : 50609 + total energy-change (2. order) :-0.4341303E-03 (-0.4497729E-03) + number of electron 493.9999956 magnetization + augmentation part 320.2174260 magnetization + + DIPCOR: dipole corrections for dipol + direction 3 min pos 176, + dipolmoment 0.015796 0.015796 0.015796 electrons x Angstroem + Tr[quadrupol] -4780.150218 + + energy correction for charged system 0.000000 eV + dipol+quadrupol energy correction -0.000073 eV + added-field ion interaction 0.134475 eV (added to PSCEN) + + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4188 + 0.4188 + + free energy = -0.658032273463E+02 energy without entropy= -0.657959428620E+02 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 3) --------------------------------------- + + + POTLOK: cpu time 3.2705: real time 3.2719 + SETDIJ: cpu time 0.0098: real time 0.0098 + EDDIAG: cpu time 18.7946: real time 18.9191 + RMM-DIIS: cpu time 61.4909: real time 61.5582 + ORTHCH: cpu time 2.7928: real time 2.8031 + DOS: cpu time 0.0140: real time 0.0140 + CHARGE: cpu time 4.2578: real time 4.2848 + MIXING: cpu time 0.0015: real time 0.0015 + -------------------------------------------- + LOOP: cpu time 90.6342: real time 90.8682 + + eigenvalue-minimisations : 64340 + total energy-change (2. order) :-0.5824960E-04 (-0.9769908E-04) + number of electron 493.9999956 magnetization + augmentation part 320.2150047 magnetization + + DIPCOR: dipole corrections for dipol + direction 3 min pos 176, + dipolmoment 0.017985 0.017985 0.017985 electrons x Angstroem + Tr[quadrupol] -4780.144179 + + energy correction for charged system 0.000000 eV + dipol+quadrupol energy correction -0.000094 eV + added-field ion interaction 0.153116 eV (added to PSCEN) + + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4389 + 0.6945 0.1833 + + free energy = -0.658032855959E+02 energy without entropy= -0.657959085551E+02 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 4) --------------------------------------- + + + POTLOK: cpu time 3.5360: real time 3.5374 + SETDIJ: cpu time 0.0101: real time 0.0101 + EDDIAG: cpu time 18.9209: real time 18.9331 + RMM-DIIS: cpu time 50.2521: real time 50.3669 + ORTHCH: cpu time 2.7867: real time 2.8031 + DOS: cpu time 0.0141: real time 0.0141 + CHARGE: cpu time 4.0718: real time 4.0923 + MIXING: cpu time 0.0015: real time 0.0015 + -------------------------------------------- + LOOP: cpu time 79.5954: real time 79.7646 + + eigenvalue-minimisations : 51045 + total energy-change (2. order) : 0.9394238E-04 (-0.6352577E-05) + number of electron 493.9999956 magnetization + augmentation part 320.2165219 magnetization + + DIPCOR: dipole corrections for dipol + direction 3 min pos 176, + dipolmoment 0.016203 0.016203 0.016203 electrons x Angstroem + Tr[quadrupol] -4780.141861 + + energy correction for charged system 0.000000 eV + dipol+quadrupol energy correction -0.000077 eV + added-field ion interaction 0.137945 eV (added to PSCEN) + + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4320 + 0.5712 0.5712 0.1535 + + free energy = -0.658031916535E+02 energy without entropy= -0.657959032320E+02 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 5) --------------------------------------- + + + POTLOK: cpu time 3.5990: real time 3.6002 + SETDIJ: cpu time 0.0102: real time 0.0102 + EDDIAG: cpu time 18.7115: real time 18.7189 + RMM-DIIS: cpu time 50.0488: real time 50.1398 + ORTHCH: cpu time 2.8294: real time 2.8399 + DOS: cpu time 0.0139: real time 0.0139 + CHARGE: cpu time 4.1100: real time 4.1113 + MIXING: cpu time 0.0018: real time 0.0018 + -------------------------------------------- + LOOP: cpu time 79.3267: real time 79.4416 + + eigenvalue-minimisations : 50647 + total energy-change (2. order) : 0.2680805E-04 (-0.2512804E-05) + number of electron 493.9999956 magnetization + augmentation part 320.2152486 magnetization + + DIPCOR: dipole corrections for dipol + direction 3 min pos 176, + dipolmoment 0.016874 0.016874 0.016874 electrons x Angstroem + Tr[quadrupol] -4780.145436 + + energy correction for charged system 0.000000 eV + dipol+quadrupol energy correction -0.000083 eV + added-field ion interaction 0.143656 eV (added to PSCEN) + + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.7886 + 1.3472 1.3472 0.3193 0.1407 + + free energy = -0.658031648455E+02 energy without entropy= -0.657958380955E+02 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 6) --------------------------------------- + + + POTLOK: cpu time 3.6250: real time 3.6261 + SETDIJ: cpu time 0.0100: real time 0.0100 + EDDIAG: cpu time 18.6777: real time 18.7031 + RMM-DIIS: cpu time 49.9743: real time 50.0284 + ORTHCH: cpu time 2.8828: real time 2.8978 + DOS: cpu time 0.0139: real time 0.0139 + CHARGE: cpu time 4.0925: real time 4.1229 + MIXING: cpu time 0.0017: real time 0.0017 + -------------------------------------------- + LOOP: cpu time 79.2803: real time 79.4105 + + eigenvalue-minimisations : 50575 + total energy-change (2. order) : 0.1086062E-04 (-0.8156878E-05) + number of electron 493.9999956 magnetization + augmentation part 320.2163452 magnetization + + DIPCOR: dipole corrections for dipol + direction 3 min pos 176, + dipolmoment 0.016698 0.016698 0.016698 electrons x Angstroem + Tr[quadrupol] -4780.143934 + + energy correction for charged system 0.000000 eV + dipol+quadrupol energy correction -0.000081 eV + added-field ion interaction 0.142152 eV (added to PSCEN) + + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8750 + 2.2677 1.2512 0.1418 0.3043 0.4102 + + free energy = -0.658031539848E+02 energy without entropy= -0.657958400572E+02 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 7) --------------------------------------- + + + POTLOK: cpu time 3.6124: real time 3.6137 + SETDIJ: cpu time 0.0100: real time 0.0100 + EDDIAG: cpu time 18.6204: real time 18.6475 + RMM-DIIS: cpu time 50.0646: real time 50.1099 + ORTHCH: cpu time 2.8044: real time 2.8051 + DOS: cpu time 0.0142: real time 0.0142 + CHARGE: cpu time 4.0908: real time 4.1078 + MIXING: cpu time 0.0017: real time 0.0017 + -------------------------------------------- + LOOP: cpu time 79.2210: real time 79.3157 + + eigenvalue-minimisations : 51403 + total energy-change (2. order) : 0.4260823E-05 (-0.7157761E-05) + number of electron 493.9999956 magnetization + augmentation part 320.2160746 magnetization + + DIPCOR: dipole corrections for dipol + direction 3 min pos 176, + dipolmoment 0.016810 0.016810 0.016810 electrons x Angstroem + Tr[quadrupol] -4780.143928 + + energy correction for charged system 0.000000 eV + dipol+quadrupol energy correction -0.000082 eV + added-field ion interaction 0.143107 eV (added to PSCEN) + + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8518 + 2.4506 0.9153 0.9153 0.1415 0.2985 0.3898 + + free energy = -0.658031497240E+02 energy without entropy= -0.657958270906E+02 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 8) --------------------------------------- + + + POTLOK: cpu time 3.3579: real time 3.3772 + SETDIJ: cpu time 0.0101: real time 0.0101 + EDDIAG: cpu time 18.4535: real time 18.4620 + RMM-DIIS: cpu time 52.0214: real time 52.0927 + ORTHCH: cpu time 2.7227: real time 2.7329 + DOS: cpu time 0.0142: real time 0.0142 + CHARGE: cpu time 4.0879: real time 4.0898 + MIXING: cpu time 0.0018: real time 0.0018 + -------------------------------------------- + LOOP: cpu time 80.6717: real time 80.7866 + + eigenvalue-minimisations : 53857 + total energy-change (2. order) : 0.2084744E-05 (-0.5662328E-06) + number of electron 493.9999956 magnetization + augmentation part 320.2152608 magnetization + + DIPCOR: dipole corrections for dipol + direction 3 min pos 176, + dipolmoment 0.016648 0.016648 0.016648 electrons x Angstroem + Tr[quadrupol] -4780.145217 + + energy correction for charged system 0.000000 eV + dipol+quadrupol energy correction -0.000081 eV + added-field ion interaction 0.141727 eV (added to PSCEN) + + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8036 + 2.4647 0.9512 0.9512 0.1414 0.4403 0.3826 0.2937 + + free energy = -0.658031476393E+02 energy without entropy= -0.657958366041E+02 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 9) --------------------------------------- + + + POTLOK: cpu time 3.6431: real time 3.6803 + SETDIJ: cpu time 0.0096: real time 0.0099 + EDDIAG: cpu time 18.7159: real time 18.8095 + RMM-DIIS: cpu time 47.5318: real time 47.5706 + ORTHCH: cpu time 2.7244: real time 2.7253 + DOS: cpu time 0.0142: real time 0.0142 + CHARGE: cpu time 4.0610: real time 4.0897 + MIXING: cpu time 0.0018: real time 0.0018 + -------------------------------------------- + LOOP: cpu time 76.7042: real time 76.9071 + + eigenvalue-minimisations : 48430 + total energy-change (2. order) : 0.1440123E-05 (-0.1393189E-06) + number of electron 493.9999956 magnetization + augmentation part 320.2153872 magnetization + + DIPCOR: dipole corrections for dipol + direction 3 min pos 176, + dipolmoment 0.016659 0.016659 0.016659 electrons x Angstroem + Tr[quadrupol] -4780.144887 + + energy correction for charged system 0.000000 eV + dipol+quadrupol energy correction -0.000081 eV + added-field ion interaction 0.141822 eV (added to PSCEN) + + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8185 + 2.4272 1.1102 1.1102 0.6987 0.1414 0.4227 0.2950 0.3426 + + free energy = -0.658031461992E+02 energy without entropy= -0.657958307391E+02 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 10) --------------------------------------- + + + POTLOK: cpu time 3.4660: real time 3.4678 + SETDIJ: cpu time 0.0097: real time 0.0097 + EDDIAG: cpu time 18.7290: real time 18.7370 + RMM-DIIS: cpu time 38.0499: real time 38.1910 + ORTHCH: cpu time 2.7092: real time 2.7100 + DOS: cpu time 0.0136: real time 0.0136 + CHARGE: cpu time 4.1306: real time 4.1356 + MIXING: cpu time 0.0023: real time 0.0023 + -------------------------------------------- + LOOP: cpu time 67.1126: real time 67.2730 + + eigenvalue-minimisations : 38005 + total energy-change (2. order) : 0.7186754E-06 (-0.1248433E-06) + number of electron 493.9999956 magnetization + augmentation part 320.2155360 magnetization + + DIPCOR: dipole corrections for dipol + direction 3 min pos 176, + dipolmoment 0.016675 0.016675 0.016675 electrons x Angstroem + Tr[quadrupol] -4780.144936 + + energy correction for charged system 0.000000 eV + dipol+quadrupol energy correction -0.000081 eV + added-field ion interaction 0.141957 eV (added to PSCEN) + + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9154 + 2.2398 1.4208 1.4208 1.3178 0.6427 0.1414 0.2958 0.4046 0.3552 + + free energy = -0.658031454805E+02 energy without entropy= -0.657958304220E+02 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 11) --------------------------------------- + + + POTLOK: cpu time 3.7367: real time 3.7388 + SETDIJ: cpu time 0.0104: real time 0.0104 + EDDIAG: cpu time 18.6432: real time 18.6604 + RMM-DIIS: cpu time 46.7468: real time 46.7856 + ORTHCH: cpu time 2.8480: real time 2.8486 + DOS: cpu time 0.0140: real time 0.0140 + CHARGE: cpu time 4.2225: real time 4.2235 + MIXING: cpu time 0.0020: real time 0.0020 + -------------------------------------------- + LOOP: cpu time 76.2261: real time 76.2897 + + eigenvalue-minimisations : 48197 + total energy-change (2. order) : 0.3070891E-06 (-0.2335382E-06) + number of electron 493.9999956 magnetization + augmentation part 320.2155044 magnetization + + DIPCOR: dipole corrections for dipol + direction 3 min pos 176, + dipolmoment 0.016670 0.016670 0.016670 electrons x Angstroem + Tr[quadrupol] -4780.144785 + + energy correction for charged system 0.000000 eV + dipol+quadrupol energy correction -0.000081 eV + added-field ion interaction 0.141917 eV (added to PSCEN) + + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9368 + 2.3000 1.8688 1.2968 1.2968 0.8078 0.1414 0.6036 0.2960 0.4034 0.3531 + + free energy = -0.658031451734E+02 energy without entropy= -0.657958297892E+02 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 12) --------------------------------------- + + + POTLOK: cpu time 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----------------------------------------------------------------------------------- + total drift: -0.012824 -0.011951 -0.015943 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -65.80656538 eV + + energy without entropy= -65.79928006 energy(sigma->0) = -65.80413694 + + d Force = 0.7435348E-04[ 0.396E-04, 0.109E-03] d Energy = 0.8704079E-04-0.127E-04 + d Force =-0.2962159E+02[-0.296E+02,-0.296E+02] d Ewald =-0.2962159E+02-0.111E-05 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.4605: real time 3.4614 + + +-------------------------------------------------------------------------------------------------------- + + + stress matrix after NEB project (eV) + -11.12376 3.51615 3.26151 + 3.51615 -11.23660 3.08288 + 3.26151 3.08288 -10.68777 + FORCES: max atom, RMS 0.007787 0.002902 + FORCE total and by dimension 0.019685 0.007600 + Stress total and by dimension 20.718045 11.236605 + Conjugate gradient step on ions: + trial-energy change: -0.000087 1 .order -0.000074 -0.000109 -0.000040 + (g-gl).g = 0.519E-04 g.g = 0.444E-04 gl.gl = 0.113E-03 + g(Force) = 0.444E-04 g(Stress)= 0.000E+00 ortho =-0.834E-05 + gamma = 0.45943 + trial = 2.69288 + opt step = 3.34260 (harmonic = 4.22531) maximal distance =0.00141851 + next E = -65.806570 (d E = -0.00009) + + +-------------------------------------------------------------------------------------------------------- + + + + reached required accuracy - stopping structural energy minimisation + LOOP+: cpu time 763.6263: real time 765.4248 + 4ORBIT: cpu time 0.0000: real time 0.0000 + + total amount of memory used by VASP on root node 284329. kBytes +======================================================================== + + base : 30000. kBytes + nonlr-proj: 15232. kBytes + fftplans : 5374. kBytes + grid : 9312. kBytes + one-center: 186. kBytes + wavefun : 224225. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 23671.191 + User time (sec): 22429.561 + System time (sec): 1241.630 + Elapsed time (sec): 23725.816 + + Maximum memory used (kb): 516676. + Average memory used (kb): 0. + + Minor page faults: 3055140 + Major page faults: 36 + Voluntary context switches: 1178822 diff --git a/tests/test_simulationworkflowschema.py b/tests/test_simulationworkflowschema.py index f4ba186..d239a82 100644 --- a/tests/test_simulationworkflowschema.py +++ b/tests/test_simulationworkflowschema.py @@ -566,7 +566,7 @@ def dft_archives(self): ''' Parse all relevant dft calculations. ''' - test_dir = 'tests/data/datamodel/metainfo/simulation/workflow/chemical_reaction' + test_dir = 'tests/data/chemical_reaction' archives = {} for root, _, names in os.walk(test_dir):