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diff --git a/tests/data/chemical_reaction/N/vasprun.xml b/tests/data/chemical_reaction/N/vasprun.xml
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+ -1.3098 7.3617 227.1045
+ -1.2543 5.4598 227.4073
+ -1.1988 12.3858 228.0943
+ -1.1434 12.5754 228.7918
+ -1.0879 6.2948 229.1410
+ -1.0324 4.7933 229.4068
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+ -0.5887 3.0960 230.6160
+ -0.5333 5.0749 230.8975
+ -0.4778 3.6221 231.0984
+ -0.4223 3.7624 231.3070
+ -0.3669 6.7666 231.6824
+ -0.3114 8.6499 232.1621
+ -0.2559 9.6290 232.6962
+ -0.2005 9.5152 233.2240
+ -0.1450 7.5357 233.6419
+ -0.0895 9.6581 234.1776
+ -0.0341 17.8939 235.1701
+ 0.0214 21.7713 236.3777
+ 0.0769 19.2106 237.4432
+ 0.1323 17.5795 238.4183
+ 0.1878 16.8642 239.3537
+ 0.2433 12.0997 240.0248
+ 0.2987 5.7493 240.3437
+ 0.3542 2.5222 240.4836
+ 0.4097 1.8615 240.5868
+ 0.4651 2.7324 240.7384
+ 0.5206 5.9785 241.0700
+ 0.5761 10.5171 241.6533
+ 0.6315 13.3272 242.3925
+ 0.6870 12.9546 243.1110
+ 0.7425 10.2554 243.6799
+ 0.7979 6.2659 244.0274
+ 0.8534 2.0386 244.1405
+ 0.9089 0.3240 244.1585
+ 0.9643 0.6105 244.1923
+ 1.0198 0.5152 244.2209
+ 1.0752 0.0219 244.2221
+ 1.1307 -0.3925 244.2003
+ 1.1862 -0.6059 244.1667
+ 1.2416 1.8012 244.2666
+ 1.2971 9.2143 244.7777
+ 1.3526 15.7618 245.6519
+ 1.4080 14.9271 246.4799
+ 1.4635 11.4662 247.1159
+ 1.5190 11.3582 247.7459
+ 1.5744 12.2012 248.4226
+ 1.6299 7.6086 248.8446
+ 1.6854 1.8334 248.9463
+ 1.7408 1.5206 249.0307
+ 1.7963 3.4734 249.2233
+ 1.8518 3.5642 249.4210
+ 1.9072 1.5920 249.5093
+ 1.9627 0.2998 249.5259
+ 2.0182 5.7923 249.8472
+ 2.0736 19.6530 250.9373
+ 2.1291 25.0645 252.3275
+ 2.1846 12.5486 253.0235
+ 2.2400 0.7175 253.0633
+ 2.2955 -0.1321 253.0560
+ 2.3510 3.7398 253.2634
+ 2.4064 6.4114 253.6190
+ 2.4619 8.3202 254.0805
+ 2.5174 9.2761 254.5950
+ 2.5728 5.7269 254.9127
+ 2.6283 1.3861 254.9895
+ 2.6838 3.3975 255.1780
+ 2.7392 9.2412 255.6906
+ 2.7947 9.0137 256.1905
+ 2.8502 6.8094 256.5682
+ 2.9056 11.3613 257.1984
+ 2.9611 16.0370 258.0879
+ 3.0165 12.4730 258.7797
+ 3.0720 3.8194 258.9915
+ 3.1275 0.7427 259.0327
+ 3.1829 7.6159 259.4551
+ 3.2384 15.3230 260.3050
+ 3.2939 13.3511 261.0456
+ 3.3493 7.4709 261.4599
+ 3.4048 5.1678 261.7466
+ 3.4603 4.6548 262.0048
+ 3.5157 3.4141 262.1941
+ 3.5712 6.0246 262.5283
+ 3.6267 14.9043 263.3550
+ 3.6821 17.1892 264.3084
+ 3.7376 9.1692 264.8169
+ 3.7931 2.9253 264.9792
+ 3.8485 4.3614 265.2211
+ 3.9040 9.2921 265.7365
+ 3.9595 8.5538 266.2109
+ 4.0149 2.8749 266.3704
+ 4.0704 -0.2254 266.3579
+ 4.1259 -0.3540 266.3383
+ 4.1813 -0.0806 266.3338
+ 4.2368 -0.0099 266.3332
+ 4.2923 -0.0226 266.3320
+ 4.3477 -0.1133 266.3257
+ 4.4032 -0.1578 266.3170
+ 4.4587 0.4974 266.3445
+ 4.5141 1.8609 266.4478
+ 4.5696 4.0537 266.6726
+ 4.6251 11.4838 267.3096
+ 4.6805 22.1907 268.5404
+ 4.7360 22.3006 269.7773
+ 4.7914 10.3140 270.3494
+ 4.8469 0.3414 270.3683
+ 4.9024 -1.9257 270.2615
+ 4.9578 2.9670 270.4261
+ 5.0133 15.9328 271.3098
+ 5.0688 26.1171 272.7584
+ 5.1242 21.5502 273.9537
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+ 5.2352 2.9339 274.6604
+ 5.2906 1.6287 274.7507
+ 5.3461 3.5530 274.9478
+ 5.4016 6.7293 275.3210
+ 5.4570 6.1822 275.6639
+ 5.5125 2.5962 275.8079
+ 5.5680 1.8874 275.9126
+ 5.6234 3.5924 276.1119
+ 5.6789 7.3835 276.5214
+ 5.7344 14.9880 277.3527
+ 5.7898 19.1581 278.4153
+ 5.8453 14.6536 279.2281
+ 5.9008 10.5386 279.8126
+ 5.9562 14.5804 280.6213
+ 6.0117 16.0437 281.5112
+ 6.0672 10.0543 282.0689
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+ 6.1781 7.4123 282.9083
+ 6.2336 6.5217 283.2700
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+ 6.3445 9.1306 284.2351
+ 6.4000 7.7485 284.6648
+ 6.4554 8.0651 285.1122
+ 6.5109 15.7419 285.9853
+ 6.5663 24.3943 287.3384
+ 6.6218 21.0427 288.5055
+ 6.6773 10.1813 289.0702
+ 6.7327 3.9055 289.2868
+ 6.7882 7.3360 289.6937
+ 6.8437 15.1437 290.5337
+ 6.8991 17.7248 291.5168
+ 6.9546 15.4692 292.3748
+ 7.0101 11.6714 293.0222
+ 7.0655 8.0585 293.4692
+ 7.1210 10.3678 294.0442
+ 7.1765 15.1961 294.8871
+ 7.2319 16.7370 295.8154
+ 7.2874 15.2538 296.6615
+ 7.3429 10.8318 297.2623
+ 7.3983 9.6093 297.7952
+ 7.4538 11.0456 298.4079
+ 7.5093 7.6270 298.8309
+ 7.5647 6.0942 299.1689
+ 7.6202 12.9308 299.8862
+ 7.6757 16.9062 300.8239
+ 7.7311 11.4951 301.4615
+ 7.7866 6.1223 301.8010
+ 7.8421 3.0921 301.9725
+ 7.8975 5.4624 302.2755
+ 7.9530 18.4706 303.3000
+ 8.0085 29.1934 304.9192
+ 8.0639 25.8695 306.3541
+ 8.1194 17.4292 307.3208
+ 8.1749 14.7830 308.1408
+ 8.2303 15.7601 309.0149
+ 8.2858 17.1340 309.9653
+ 8.3413 20.1189 311.0812
+ 8.3967 20.7411 312.2316
+ 8.4522 19.4934 313.3128
+ 8.5076 17.4902 314.2829
+ 8.5631 11.4900 314.9202
+ 8.6186 6.2829 315.2687
+ 8.6740 4.6800 315.5283
+ 8.7295 6.6428 315.8967
+ 8.7850 10.2372 316.4645
+ 8.8404 9.8521 317.0110
+ 8.8959 6.9777 317.3980
+ 8.9514 5.7748 317.7183
+ 9.0068 6.1039 318.0569
+ 9.0623 7.5733 318.4769
+ 9.1178 9.9911 319.0311
+ 9.1732 10.5141 319.6143
+ 9.2287 6.3522 319.9666
+ 9.2842 1.3033 320.0389
+ 9.3396 -0.4113 320.0161
+ 9.3951 -0.2429 320.0026
+ 9.4506 -0.0432 320.0002
+ 9.5060 -0.0035 320.0000
+ 9.5615 -0.0001 320.0000
+ 9.6170 -0.0000 320.0000
+ 9.6724 -0.0000 320.0000
+ 9.7279 -0.0000 320.0000
+ 9.7834 -0.0000 320.0000
+ 9.8388 0.0000 320.0000
+ 9.8943 0.0000 320.0000
+ 9.9498 0.0000 320.0000
+ 10.0052 0.0000 320.0000
+ 10.0607 0.0000 320.0000
+ 10.1162 0.0000 320.0000
+ 10.1716 0.0000 320.0000
+
+
+
+
+
+
+
+
+
+ 8.93075865 0.00000000 0.00000000
+ 4.46537932 7.73426386 0.00000000
+ 0.00000000 0.00000000 24.72257853
+
+ 1707.65880700
+
+ 0.11197257 -0.06464739 0.00000000
+ 0.00000000 0.12929479 0.00000000
+ 0.00000000 0.00000000 0.04044886
+
+
+
+ 0.88888889 0.22222222 0.30336641
+ 0.22222222 0.22222222 0.30336641
+ 0.55555556 0.22222222 0.30336641
+ 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
+ -0.384615 0.076923 -0.000000 2.000000
+ -0.307692 0.076923 -0.000000 2.000000
+ -0.230769 0.076923 0.000000 2.000000
+ -0.153846 0.076923 -0.000000 2.000000
+ -0.076923 0.076923 0.000000 2.000000
+ -0.000000 0.153846 -0.000000 2.000000
+ 0.076923 0.153846 0.000000 2.000000
+ 0.153846 0.153846 0.000000 2.000000
+ 0.230769 0.153846 0.000000 2.000000
+ 0.307692 0.153846 0.000000 2.000000
+ 0.384615 0.153846 0.000000 2.000000
+ 0.461538 0.153846 0.000000 2.000000
+ -0.461538 0.153846 0.000000 2.000000
+ -0.384615 0.153846 0.000000 2.000000
+ -0.307692 0.153846 -0.000000 2.000000
+ -0.230769 0.153846 0.000000 2.000000
+ -0.153846 0.153846 -0.000000 2.000000
+ -0.076923 0.153846 -0.000000 2.000000
+ -0.000000 0.230769 0.000000 2.000000
+ 0.076923 0.230769 -0.000000 2.000000
+ 0.153846 0.230769 0.000000 2.000000
+ 0.230769 0.230769 0.000000 2.000000
+ 0.307692 0.230769 0.000000 2.000000
+ 0.384615 0.230769 -0.000000 2.000000
+ 0.461538 0.230769 0.000000 2.000000
+ -0.461538 0.230769 0.000000 2.000000
+ -0.384615 0.230769 -0.000000 2.000000
+ -0.307692 0.230769 0.000000 2.000000
+ -0.230769 0.230769 -0.000000 2.000000
+ -0.153846 0.230769 0.000000 2.000000
+ -0.076923 0.230769 0.000000 2.000000
+ -0.000000 0.307692 0.000000 2.000000
+ 0.076923 0.307692 0.000000 2.000000
+ 0.153846 0.307692 0.000000 2.000000
+ 0.230769 0.307692 0.000000 2.000000
+ 0.307692 0.307692 0.000000 2.000000
+ 0.384615 0.307692 0.000000 2.000000
+ 0.461538 0.307692 0.000000 2.000000
+ -0.461538 0.307692 0.000000 2.000000
+ -0.384615 0.307692 0.000000 2.000000
+ -0.307692 0.307692 0.000000 2.000000
+ -0.230769 0.307692 0.000000 2.000000
+ -0.153846 0.307692 0.000000 2.000000
+ -0.076923 0.307692 0.000000 2.000000
+ -0.000000 0.384615 0.000000 2.000000
+ 0.076923 0.384615 -0.000000 2.000000
+ 0.153846 0.384615 0.000000 2.000000
+ 0.230769 0.384615 -0.000000 2.000000
+ 0.307692 0.384615 0.000000 2.000000
+ 0.384615 0.384615 0.000000 2.000000
+ 0.461538 0.384615 0.000000 2.000000
+ -0.461538 0.384615 0.000000 2.000000
+ -0.384615 0.384615 0.000000 2.000000
+ -0.307692 0.384615 0.000000 2.000000
+ -0.230769 0.384615 -0.000000 2.000000
+ -0.153846 0.384615 0.000000 2.000000
+ -0.076923 0.384615 -0.000000 2.000000
+ -0.000000 0.461538 0.000000 2.000000
+ 0.076923 0.461538 0.000000 2.000000
+ 0.153846 0.461538 0.000000 2.000000
+ 0.230769 0.461538 0.000000 2.000000
+ 0.307692 0.461538 0.000000 2.000000
+ 0.384615 0.461538 0.000000 2.000000
+ 0.461538 0.461538 0.000000 2.000000
+ -0.461538 0.461538 -0.000000 2.000000
+ -0.384615 0.461538 0.000000 2.000000
+ -0.307692 0.461538 0.000000 2.000000
+ -0.230769 0.461538 0.000000 2.000000
+ -0.153846 0.461538 -0.000000 2.000000
+ -0.076923 0.461538 0.000000 2.000000
+
+ Following cartesian coordinates:
+ Coordinates Weight
+ 0.000000 0.000000 0.000000 1.000000
+ 0.009474 -0.004737 -0.004737 2.000000
+ 0.018948 -0.009474 -0.009474 2.000000
+ 0.028422 -0.014211 -0.014211 2.000000
+ 0.037896 -0.018948 -0.018948 2.000000
+ 0.047370 -0.023685 -0.023685 2.000000
+ 0.056844 -0.028422 -0.028422 2.000000
+ 0.004737 0.004737 -0.009474 2.000000
+ 0.014211 0.000000 -0.014211 2.000000
+ 0.023685 -0.004737 -0.018948 2.000000
+ 0.033159 -0.009474 -0.023685 2.000000
+ 0.042633 -0.014211 -0.028422 2.000000
+ 0.052107 -0.018948 -0.033159 2.000000
+ 0.061581 -0.023685 -0.037896 2.000000
+ -0.052107 0.033159 0.018948 2.000000
+ -0.042633 0.028422 0.014211 2.000000
+ -0.033159 0.023685 0.009474 2.000000
+ -0.023685 0.018948 0.004737 2.000000
+ -0.014211 0.014211 0.000000 2.000000
+ -0.004737 0.009474 -0.004737 2.000000
+ 0.009474 0.009474 -0.018948 2.000000
+ 0.018948 0.004737 -0.023685 2.000000
+ 0.028422 0.000000 -0.028422 2.000000
+ 0.037896 -0.004737 -0.033159 2.000000
+ 0.047370 -0.009474 -0.037896 2.000000
+ 0.056844 -0.014211 -0.042633 2.000000
+ 0.066318 -0.018948 -0.047370 2.000000
+ -0.047370 0.037896 0.009474 2.000000
+ -0.037896 0.033159 0.004737 2.000000
+ -0.028422 0.028422 -0.000000 2.000000
+ -0.018948 0.023685 -0.004737 2.000000
+ -0.009474 0.018948 -0.009474 2.000000
+ 0.000000 0.014211 -0.014211 2.000000
+ 0.014211 0.014211 -0.028422 2.000000
+ 0.023685 0.009474 -0.033159 2.000000
+ 0.033159 0.004737 -0.037896 2.000000
+ 0.042633 0.000000 -0.042633 2.000000
+ 0.052107 -0.004737 -0.047370 2.000000
+ 0.061581 -0.009474 -0.052107 2.000000
+ 0.071055 -0.014211 -0.056844 2.000000
+ -0.042633 0.042633 0.000000 2.000000
+ -0.033159 0.037896 -0.004737 2.000000
+ -0.023685 0.033159 -0.009474 2.000000
+ -0.014211 0.028422 -0.014211 2.000000
+ -0.004737 0.023685 -0.018948 2.000000
+ 0.004737 0.018948 -0.023685 2.000000
+ 0.018948 0.018948 -0.037896 2.000000
+ 0.028422 0.014211 -0.042633 2.000000
+ 0.037896 0.009474 -0.047370 2.000000
+ 0.047370 0.004737 -0.052107 2.000000
+ 0.056844 0.000000 -0.056844 2.000000
+ 0.066318 -0.004737 -0.061581 2.000000
+ 0.075792 -0.009474 -0.066318 2.000000
+ -0.037896 0.047370 -0.009474 2.000000
+ -0.028422 0.042633 -0.014211 2.000000
+ -0.018948 0.037896 -0.018948 2.000000
+ -0.009474 0.033159 -0.023685 2.000000
+ -0.000000 0.028422 -0.028422 2.000000
+ 0.009474 0.023685 -0.033159 2.000000
+ 0.023685 0.023685 -0.047370 2.000000
+ 0.033159 0.018948 -0.052107 2.000000
+ 0.042633 0.014211 -0.056844 2.000000
+ 0.052107 0.009474 -0.061581 2.000000
+ 0.061581 0.004737 -0.066318 2.000000
+ 0.071055 0.000000 -0.071055 2.000000
+ 0.080529 -0.004737 -0.075792 2.000000
+ -0.033159 0.052107 -0.018948 2.000000
+ -0.023685 0.047370 -0.023685 2.000000
+ -0.014211 0.042633 -0.028422 2.000000
+ -0.004737 0.037896 -0.033159 2.000000
+ 0.004737 0.033159 -0.037896 2.000000
+ 0.014211 0.028422 -0.042633 2.000000
+ 0.028422 0.028422 -0.056844 2.000000
+ 0.037896 0.023685 -0.061581 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= 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
+
+
+
+ k-points in units of 2pi/SCALE and weight: K-Point Grid Created by Matt Darby on 30
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+
+ k-points in reciprocal lattice and weights: K-Point Grid Created by Matt Darby on 30
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+ -0.07692308 0.46153846 0.00000000 0.012
+
+ position of ions in fractional coordinates (direct lattice)
+ 0.22222222 0.11111111 0.00000000
+ 0.22222222 0.44444444 0.00000000
+ 0.22222222 0.77777778 0.00000000
+ 0.55555556 0.11111111 0.00000000
+ 0.55555556 0.44444444 0.00000000
+ 0.55555556 0.77777778 0.00000000
+ 0.88888889 0.11111111 0.00000000
+ 0.88888889 0.44444444 0.00000000
+ 0.88888889 0.77777778 0.00000000
+ 0.00000000 0.00000000 0.11363913
+ 0.00000000 0.33333333 0.11363913
+ 0.00000000 0.66666667 0.11363913
+ 0.33333333 0.00000000 0.11363913
+ 0.33333333 0.33333333 0.11363913
+ 0.33333333 0.66666667 0.11363913
+ 0.66666667 0.00000000 0.11363913
+ 0.66666667 0.33333333 0.11363913
+ 0.66666667 0.66666667 0.11363913
+ 0.99812173 0.99766504 0.45202130
+ 0.22296876 0.11187016 0.33885197
+ 0.11088820 0.22209931 0.22589260
+ 0.33368636 0.99764800 0.45225124
+ 0.55587035 0.11156162 0.33945346
+ 0.44497879 0.22210166 0.22588895
+ 0.66737786 0.00051300 0.45158301
+ 0.88961391 0.11160025 0.33940326
+ 0.77808600 0.22244502 0.22665503
+ 0.99810880 0.33417263 0.45216161
+ 0.22285453 0.44458611 0.33886336
+ 0.11161811 0.55544377 0.22657095
+ 0.55563393 0.44456141 0.33879481
+ 0.44493188 0.55619682 0.22588855
+ 0.67031799 0.33407511 0.45217802
+ 0.88925417 0.44466183 0.33914602
+ 0.77753042 0.55544052 0.22653065
+ 0.00068018 0.66722655 0.45157462
+ 0.22282484 0.77819076 0.33916877
+ 0.11165052 0.88956583 0.22655910
+ 0.33363614 0.66984304 0.45219547
+ 0.55586394 0.77784246 0.33942200
+ 0.44465095 0.88901717 0.22665391
+ 0.67042657 0.66997827 0.45209101
+ 0.88930822 0.77813344 0.33907798
+ 0.77805555 0.88898302 0.22663478
+ 0.33432948 0.33415405 0.45441871
+
+ position of ions in cartesian coordinates (Angst):
+ 1.20286667 -0.60143333 -0.60143333
+ 1.20286667 1.20286667 -2.40573333
+ 1.20286667 3.00716667 -4.21003333
+ 3.00716667 -2.40573333 -0.60143333
+ 3.00716667 -0.60143333 -2.40573333
+ 3.00716667 1.20286667 -4.21003333
+ 4.81146667 -4.21003333 -0.60143333
+ 4.81146667 -2.40573333 -2.40573333
+ 4.81146667 -0.60143333 -4.21003333
+ 1.20286667 1.20286667 1.20286667
+ 1.20286667 3.00716667 -0.60143333
+ 1.20286667 4.81146667 -2.40573333
+ 3.00716667 -0.60143333 1.20286667
+ 3.00716667 1.20286667 -0.60143333
+ 3.00716667 3.00716667 -2.40573333
+ 4.81146667 -2.40573333 1.20286667
+ 4.81146667 -0.60143333 -0.60143333
+ 4.81146667 1.20286667 -2.40573333
+ 10.18736471 4.78215954 -0.61562949
+ 4.79364537 2.98537214 2.98119578
+ 2.99129301 2.99304083 1.18886491
+ 6.59327638 8.38102348 -0.61310339
+ 6.60197512 1.18810576 2.98923258
+ 4.79965328 1.18461599 1.18881355
+ 8.39244192 1.17031948 4.77721547
+ 8.40796426 -0.61873704 2.98849216
+ 6.61083826 -0.60849255 1.19506391
+ 10.18877994 1.19229674 2.97727378
+ 4.79314757 4.78706913 1.18035815
+ 3.00242422 4.80063041 -0.60831504
+ 6.59372356 2.98490827 1.17976620
+ 4.79939515 2.99328935 -0.61961437
+ 8.41465470 2.96624142 2.97797528
+ 8.40329408 1.18331634 1.18294016
+ 6.60651441 1.19566966 -0.60872399
+ 4.78358531 8.38785236 1.16827297
+ 4.79621955 6.59623120 -0.62217778
+ 3.00247424 6.60889895 -2.41700972
+ 6.59241425 6.60632953 1.16068184
+ 6.60160739 4.79431904 -0.61761196
+ 4.80597582 4.80443462 -2.41303630
+ 8.41432151 4.78294293 1.15884414
+ 8.40286651 2.98735212 -0.62282841
+ 6.61045906 2.99936146 -2.41305403
+ 6.61970011 4.80905851 3.00126564
+
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ 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 : 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 PSCEN)
+
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.5705
+ 0.9463 0.1946
+
+ free energy = -0.619854795495E+02 energy without entropy= -0.619717214074E+02
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 9( 4) ---------------------------------------
+
+
+ POTLOK: cpu time 3.1004: real time 3.0988
+ SETDIJ: cpu time 0.0097: real time 0.0097
+ EDDIAG: cpu time 16.9916: real time 17.0074
+ RMM-DIIS: cpu time 48.1956: real time 48.2314
+ ORTHCH: cpu time 2.4676: real time 2.5054
+ DOS: cpu time 0.0142: real time 0.0142
+ CHARGE: cpu time 3.9096: real time 3.9082
+ MIXING: cpu time 0.0015: real time 0.0015
+ --------------------------------------------
+ LOOP: cpu time 74.6922: real time 74.7822
+
+ eigenvalue-minimisations : 50762
+ total energy-change (2. order) : 0.2076449E-05 (-0.9511754E-06)
+ number of electron 492.9999935 magnetization
+ augmentation part 320.1995296 magnetization
+
+ DIPCOR: dipole corrections for dipol
+ direction 3 min pos 175,
+ dipolmoment 0.007552 0.007552 0.007552 electrons x Angstroem
+ Tr[quadrupol] -4759.793422
+
+ energy correction for charged system 0.000000 eV
+ dipol+quadrupol energy correction -0.000017 eV
+ added-field ion interaction -0.007674 eV (added to PSCEN)
+
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.6047
+ 1.3158 0.3497 0.1485
+
+ free energy = -0.619854774730E+02 energy without entropy= -0.619716882665E+02
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 9( 5) ---------------------------------------
+
+
+ POTLOK: cpu time 3.0885: real time 3.0881
+ SETDIJ: cpu time 0.0097: real time 0.0096
+ EDDIAG: cpu time 17.0982: real time 17.1056
+ RMM-DIIS: cpu time 48.1724: real time 48.2545
+ ORTHCH: cpu time 2.4909: real time 2.4899
+ DOS: cpu time 0.0140: real time 0.0140
+ CHARGE: cpu time 3.8901: real time 3.9047
+ MIXING: cpu time 0.0016: real time 0.0016
+ --------------------------------------------
+ LOOP: cpu time 74.7676: real time 74.8757
+
+ eigenvalue-minimisations : 50513
+ total energy-change (2. order) : 0.7350405E-05 (-0.5220054E-06)
+ number of electron 492.9999935 magnetization
+ augmentation part 320.1992465 magnetization
+
+ DIPCOR: dipole corrections for dipol
+ direction 3 min pos 175,
+ dipolmoment 0.007943 0.007943 0.007943 electrons x Angstroem
+ Tr[quadrupol] -4759.793814
+
+ energy correction for charged system 0.000000 eV
+ dipol+quadrupol energy correction -0.000018 eV
+ added-field ion interaction -0.008071 eV (added to PSCEN)
+
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.8172
+ 1.8603 0.9811 0.2890 0.1385
+
+ free energy = -0.619854701226E+02 energy without entropy= -0.619716933757E+02
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 9( 6) ---------------------------------------
+
+
+ POTLOK: cpu time 3.0310: real time 3.0315
+ SETDIJ: cpu time 0.0096: real time 0.0096
+ EDDIAG: cpu time 16.7839: real time 16.7787
+ RMM-DIIS: cpu time 48.2978: real time 48.3536
+ ORTHCH: cpu time 2.4907: real time 2.4893
+ DOS: cpu time 0.0142: real time 0.0142
+ CHARGE: cpu time 3.9123: real time 3.9108
+ MIXING: cpu time 0.0016: real time 0.0016
+ --------------------------------------------
+ LOOP: cpu time 74.5434: real time 74.5951
+
+ eigenvalue-minimisations : 50629
+ total energy-change (2. order) : 0.5110487E-06 (-0.5520630E-06)
+ number of electron 492.9999935 magnetization
+ augmentation part 320.1991623 magnetization
+
+ DIPCOR: dipole corrections for dipol
+ direction 3 min pos 175,
+ dipolmoment 0.007852 0.007852 0.007852 electrons x Angstroem
+ Tr[quadrupol] -4759.793001
+
+ energy correction for charged system 0.000000 eV
+ dipol+quadrupol energy correction -0.000018 eV
+ added-field ion interaction -0.007979 eV (added to PSCEN)
+
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.8626
+ 2.3597 1.1195 0.1382 0.2805 0.4153
+
+ free energy = -0.619854696116E+02 energy without entropy= -0.619717019558E+02
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 9( 7) ---------------------------------------
+
+
+ POTLOK: cpu time 3.2750: real time 3.2876
+ SETDIJ: cpu time 0.0095: real time 0.0098
+ EDDIAG: cpu time 16.9478: real time 16.9705
+ RMM-DIIS: cpu time 48.1214: real time 48.1793
+ ORTHCH: cpu time 2.4797: real time 2.4787
+ DOS: cpu time 0.0142: real time 0.0142
+ CHARGE: cpu time 3.8430: real time 3.8416
+ MIXING: cpu time 0.0017: real time 0.0017
+ --------------------------------------------
+ LOOP: cpu time 74.6959: real time 74.7895
+
+ eigenvalue-minimisations : 50610
+ total energy-change (2. order) : 0.8071147E-06 (-0.2336535E-06)
+ number of electron 492.9999935 magnetization
+ augmentation part 320.1990407 magnetization
+
+ DIPCOR: dipole corrections for dipol
+ direction 3 min pos 175,
+ dipolmoment 0.007878 0.007878 0.007878 electrons x Angstroem
+ Tr[quadrupol] -4759.793975
+
+ energy correction for charged system 0.000000 eV
+ dipol+quadrupol energy correction -0.000018 eV
+ added-field ion interaction -0.008006 eV (added to PSCEN)
+
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.8157
+ 2.4176 0.9714 0.7102 0.1381 0.2774 0.3795
+
+ free energy = -0.619854688045E+02 energy without entropy= -0.619716897597E+02
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 9( 8) ---------------------------------------
+
+
+ POTLOK: cpu time 3.1134: real time 3.1124
+ SETDIJ: cpu time 0.0096: real time 0.0096
+ EDDIAG: cpu time 16.9390: real time 16.9706
+ RMM-DIIS: cpu time 28.7119: real time 28.7164
+ ORTHCH: cpu time 2.5090: real time 2.5077
+ DOS: cpu time 0.0136: real time 0.0136
+ --------------------------------------------
+ LOOP: cpu time 51.2982: real time 51.3350
+
+ eigenvalue-minimisations : 28243
+ total energy-change (2. order) :-0.5064066E-08 (-0.1501911E-07)
+ number of electron 492.9999935 magnetization
+ augmentation part 320.1990407 magnetization
+
+ DIPCOR: dipole corrections for dipol
+ direction 3 min pos 175,
+ dipolmoment 0.007869 0.007869 0.007869 electrons x Angstroem
+ Tr[quadrupol] -4759.793724
+
+ energy correction for charged system 0.000000 eV
+ dipol+quadrupol energy correction -0.000018 eV
+ added-field ion interaction -0.007996 eV (added to PSCEN)
+
+
+ free energy = -0.619854688095E+02 energy without entropy= -0.619716935061E+02
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+ average (electrostatic) potential at core
+ the test charge radii are 1.0053 1.1806
+ (the norm of the test charge is 1.0000)
+ 1 -43.2210 2 -43.2210 3 -43.2236 4 -43.2115 5 -43.2210
+ 6 -43.2115 7 -43.2115 8 -43.2237 9 -43.2236 10 -43.4958
+ 11 -43.4957 12 -43.5079 13 -43.4957 14 -43.5002 15 -43.4957
+ 16 -43.5017 17 -43.4957 18 -43.4958 19 -43.1782 20 -43.4250
+ 21 -43.4994 22 -43.1779 23 -43.4847 24 -43.4993 25 -43.2258
+ 26 -43.4849 27 -43.5081 28 -43.1781 29 -43.4248 30 -43.5178
+ 31 -43.4249 32 -43.4993 33 -43.1782 34 -43.4754 35 -43.5179
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+ 41 -43.5081 42 -43.1784 43 -43.4754 44 -43.5083 45 -54.0809
+
+
+
+ E-fermi : 0.0637 XC(G=0): -8.5769 alpha+bet : -5.5944
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ soft charge-density along one line, spin component 1
+ 0 1 2 3 4 5 6 7 8 9
+ total charge-density along one line
+
+ pseudopotential strength for first ion, spin component: 1
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+
+
+------------------------ aborting loop because EDIFF is reached ----------------------------------------
+
+
+ CHARGE: cpu time 3.8733: real time 3.8715
+ FORLOC: cpu time 0.0185: real time 0.0184
+ FORNL : cpu time 22.8747: real time 22.8990
+ STRESS: cpu time 68.8149: real time 68.9064
+ FORCOR: cpu time 3.1839: real time 3.1885
+ FORHAR: cpu time 0.0333: real time 0.0333
+ MIXING: cpu time 0.0021: real time 0.0021
+ OFIELD: cpu time 0.0001: real time 0.0001
+
+ FORCE on cell =-STRESS in cart. coord. units (eV):
+ Direction XX YY ZZ XY YZ ZX
+ --------------------------------------------------------------------------------------
+ Alpha Z 2770.01282 2770.01282 2770.01282
+ Ewald 27674.75125 27675.35802 27675.60290-88145.43488-88141.75807-88144.25724
+ Hartree 47328.57790 47328.83325 47328.91378-85595.54576-85593.64910-85594.93965
+ E(xc) -2804.13439 -2804.13420 -2804.13489 -0.05203 -0.05111 -0.05128
+ Local -79416.97593-79417.78560-79418.09362173732.40948173726.97109173730.67508
+ n-local -1665.11530 -1665.10880 -1665.10425 -2.63890 -2.60323 -2.62770
+ augment 2521.58928 2521.57077 2521.56758 4.80291 4.75423 4.78294
+ Kinetic 3579.73585 3579.73942 3579.73966 9.93071 9.90434 9.92250
+ Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ -------------------------------------------------------------------------------------
+ Total -11.55852 -11.51433 -11.49602 3.47153 3.56816 3.50465
+ in kB -19.90407 -19.82797 -19.79644 5.97806 6.14447 6.03510
+ external pressure = -19.84 kB Pullay stress = 0.00 kB
+
+
+ VOLUME and BASIS-vectors are now :
+ -----------------------------------------------------------------------------
+ energy-cutoff : 400.00
+ volume of cell : 930.40
+ direct lattice vectors reciprocal lattice vectors
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+ 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
+
+
+ FORCES acting on ions
+ electron-ion (+dipol) ewald-force non-local-force convergence-correction
+ -----------------------------------------------------------------------------------------------
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+ 0.973E+03 0.971E+03 0.973E+03 -.972E+03 -.971E+03 -.973E+03 -.389E+00 -.367E+00 -.328E+00 0.106E-02 0.956E-03 0.107E-02
+ 0.971E+03 0.971E+03 0.971E+03 -.971E+03 -.971E+03 -.971E+03 -.432E+00 -.434E+00 -.433E+00 0.953E-03 0.100E-02 0.965E-03
+ 0.971E+03 0.973E+03 0.973E+03 -.971E+03 -.973E+03 -.972E+03 -.368E+00 -.327E+00 -.389E+00 0.935E-03 0.107E-02 0.107E-02
+ 0.971E+03 0.973E+03 0.973E+03 -.971E+03 -.972E+03 -.973E+03 -.368E+00 -.389E+00 -.328E+00 0.934E-03 0.106E-02 0.109E-02
+ -.198E+04 -.194E+04 -.190E+04 0.198E+04 0.194E+04 0.190E+04 -.774E-01 0.669E-01 0.613E+00 -.645E-03 -.953E-03 -.160E-02
+ -.102E+04 -.102E+04 -.975E+03 0.102E+04 0.102E+04 0.975E+03 -.590E+00 -.587E+00 0.243E+00 -.244E-02 -.254E-02 -.200E-02
+ -.157E+02 -.989E+01 -.971E+01 0.157E+02 0.993E+01 0.974E+01 0.121E-01 -.386E-01 -.361E-01 0.880E-04 -.405E-03 -.404E-03
+ -.194E+04 -.198E+04 -.190E+04 0.194E+04 0.198E+04 0.190E+04 0.668E-01 -.785E-01 0.614E+00 -.736E-03 -.480E-03 -.154E-02
+ -.985E+03 -.101E+04 -.985E+03 0.985E+03 0.101E+04 0.985E+03 0.332E+00 0.763E+00 0.330E+00 -.282E-02 -.233E-02 -.280E-02
+ -.995E+01 -.157E+02 -.993E+01 0.999E+01 0.157E+02 0.996E+01 -.367E-01 0.152E-01 -.366E-01 -.368E-03 0.436E-04 -.380E-03
+ -.194E+04 -.194E+04 -.194E+04 0.194E+04 0.194E+04 0.194E+04 0.608E+00 0.608E+00 0.609E+00 -.176E-02 -.183E-02 -.183E-02
+ -.101E+04 -.985E+03 -.985E+03 0.101E+04 0.985E+03 0.984E+03 0.764E+00 0.331E+00 0.331E+00 -.235E-02 -.285E-02 -.284E-02
+ -.122E+02 -.123E+02 -.132E+02 0.122E+02 0.123E+02 0.132E+02 -.405E-01 -.421E-01 0.105E-01 -.115E-02 -.111E-02 -.129E-02
+ -.198E+04 -.190E+04 -.194E+04 0.198E+04 0.190E+04 0.194E+04 -.792E-01 0.613E+00 0.654E-01 -.334E-03 -.162E-02 -.940E-03
+ -.102E+04 -.976E+03 -.102E+04 0.102E+04 0.975E+03 0.102E+04 -.589E+00 0.242E+00 -.588E+00 -.226E-02 -.184E-02 -.239E-02
+ -.105E+02 -.104E+02 -.105E+02 0.107E+02 0.104E+02 0.108E+02 -.231E+00 0.148E-01 -.232E+00 -.644E-03 -.869E-03 -.684E-03
+ -.975E+03 -.102E+04 -.102E+04 0.975E+03 0.102E+04 0.102E+04 0.243E+00 -.591E+00 -.590E+00 -.186E-02 -.229E-02 -.236E-02
+ -.984E+01 -.988E+01 -.157E+02 0.987E+01 0.992E+01 0.156E+02 -.369E-01 -.374E-01 0.149E-01 -.376E-03 -.373E-03 0.118E-03
+ -.190E+04 -.198E+04 -.194E+04 0.190E+04 0.198E+04 0.194E+04 0.614E+00 -.786E-01 0.655E-01 -.164E-02 -.267E-03 -.936E-03
+ -.987E+03 -.987E+03 -.989E+03 0.986E+03 0.986E+03 0.989E+03 0.440E+00 0.441E+00 0.346E+00 -.270E-02 -.272E-02 -.205E-02
+ -.103E+02 -.104E+02 -.105E+02 0.103E+02 0.106E+02 0.107E+02 0.158E-01 -.231E+00 -.233E+00 -.892E-03 -.713E-03 -.641E-03
+ -.194E+04 -.194E+04 -.194E+04 0.194E+04 0.194E+04 0.194E+04 0.437E+00 0.439E+00 0.438E+00 -.185E-02 -.192E-02 -.196E-02
+ -.989E+03 -.987E+03 -.987E+03 0.989E+03 0.986E+03 0.986E+03 0.345E+00 0.441E+00 0.440E+00 -.200E-02 -.264E-02 -.265E-02
+ -.105E+02 -.103E+02 -.103E+02 0.107E+02 0.106E+02 0.103E+02 -.232E+00 -.230E+00 0.143E-01 -.608E-03 -.718E-03 -.865E-03
+ -.194E+04 -.190E+04 -.198E+04 0.194E+04 0.190E+04 0.198E+04 0.666E-01 0.615E+00 -.789E-01 -.745E-03 -.187E-02 -.221E-03
+ -.985E+03 -.985E+03 -.101E+04 0.984E+03 0.985E+03 0.101E+04 0.332E+00 0.330E+00 0.762E+00 -.285E-02 -.285E-02 -.225E-02
+ -.133E+02 -.122E+02 -.122E+02 0.132E+02 0.123E+02 0.122E+02 0.915E-02 -.426E-01 -.417E-01 -.128E-02 -.110E-02 -.110E-02
+ -.190E+04 -.194E+04 -.198E+04 0.190E+04 0.194E+04 0.198E+04 0.612E+00 0.652E-01 -.790E-01 -.193E-02 -.956E-03 -.302E-03
+ -.986E+03 -.989E+03 -.987E+03 0.986E+03 0.989E+03 0.986E+03 0.440E+00 0.346E+00 0.440E+00 -.273E-02 -.216E-02 -.282E-02
+ -.120E+02 -.132E+02 -.121E+02 0.120E+02 0.132E+02 0.121E+02 -.410E-01 0.978E-02 -.416E-01 -.116E-02 -.132E-02 -.112E-02
+ -.159E+04 -.159E+04 -.158E+04 0.158E+04 0.158E+04 0.158E+04 0.987E+00 0.987E+00 0.986E+00 0.445E-02 0.390E-02 0.268E-02
+ -----------------------------------------------------------------------------------------------
+ 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 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
+ -0.384615 0.076923 -0.000000 2.000000
+ -0.307692 0.076923 -0.000000 2.000000
+ -0.230769 0.076923 0.000000 2.000000
+ -0.153846 0.076923 -0.000000 2.000000
+ -0.076923 0.076923 0.000000 2.000000
+ -0.000000 0.153846 -0.000000 2.000000
+ 0.076923 0.153846 0.000000 2.000000
+ 0.153846 0.153846 0.000000 2.000000
+ 0.230769 0.153846 0.000000 2.000000
+ 0.307692 0.153846 0.000000 2.000000
+ 0.384615 0.153846 0.000000 2.000000
+ 0.461538 0.153846 0.000000 2.000000
+ -0.461538 0.153846 0.000000 2.000000
+ -0.384615 0.153846 0.000000 2.000000
+ -0.307692 0.153846 -0.000000 2.000000
+ -0.230769 0.153846 0.000000 2.000000
+ -0.153846 0.153846 -0.000000 2.000000
+ -0.076923 0.153846 -0.000000 2.000000
+ -0.000000 0.230769 0.000000 2.000000
+ 0.076923 0.230769 -0.000000 2.000000
+ 0.153846 0.230769 0.000000 2.000000
+ 0.230769 0.230769 0.000000 2.000000
+ 0.307692 0.230769 0.000000 2.000000
+ 0.384615 0.230769 -0.000000 2.000000
+ 0.461538 0.230769 0.000000 2.000000
+ -0.461538 0.230769 0.000000 2.000000
+ -0.384615 0.230769 -0.000000 2.000000
+ -0.307692 0.230769 0.000000 2.000000
+ -0.230769 0.230769 -0.000000 2.000000
+ -0.153846 0.230769 0.000000 2.000000
+ -0.076923 0.230769 0.000000 2.000000
+ -0.000000 0.307692 0.000000 2.000000
+ 0.076923 0.307692 0.000000 2.000000
+ 0.153846 0.307692 0.000000 2.000000
+ 0.230769 0.307692 0.000000 2.000000
+ 0.307692 0.307692 0.000000 2.000000
+ 0.384615 0.307692 0.000000 2.000000
+ 0.461538 0.307692 0.000000 2.000000
+ -0.461538 0.307692 0.000000 2.000000
+ -0.384615 0.307692 0.000000 2.000000
+ -0.307692 0.307692 0.000000 2.000000
+ -0.230769 0.307692 0.000000 2.000000
+ -0.153846 0.307692 0.000000 2.000000
+ -0.076923 0.307692 0.000000 2.000000
+ -0.000000 0.384615 0.000000 2.000000
+ 0.076923 0.384615 -0.000000 2.000000
+ 0.153846 0.384615 0.000000 2.000000
+ 0.230769 0.384615 -0.000000 2.000000
+ 0.307692 0.384615 0.000000 2.000000
+ 0.384615 0.384615 0.000000 2.000000
+ 0.461538 0.384615 0.000000 2.000000
+ -0.461538 0.384615 0.000000 2.000000
+ -0.384615 0.384615 0.000000 2.000000
+ -0.307692 0.384615 0.000000 2.000000
+ -0.230769 0.384615 -0.000000 2.000000
+ -0.153846 0.384615 0.000000 2.000000
+ -0.076923 0.384615 -0.000000 2.000000
+ -0.000000 0.461538 0.000000 2.000000
+ 0.076923 0.461538 0.000000 2.000000
+ 0.153846 0.461538 0.000000 2.000000
+ 0.230769 0.461538 0.000000 2.000000
+ 0.307692 0.461538 0.000000 2.000000
+ 0.384615 0.461538 0.000000 2.000000
+ 0.461538 0.461538 0.000000 2.000000
+ -0.461538 0.461538 -0.000000 2.000000
+ -0.384615 0.461538 0.000000 2.000000
+ -0.307692 0.461538 0.000000 2.000000
+ -0.230769 0.461538 0.000000 2.000000
+ -0.153846 0.461538 -0.000000 2.000000
+ -0.076923 0.461538 0.000000 2.000000
+
+ Following cartesian coordinates:
+ Coordinates Weight
+ 0.000000 0.000000 0.000000 1.000000
+ 0.009474 -0.004737 -0.004737 2.000000
+ 0.018948 -0.009474 -0.009474 2.000000
+ 0.028422 -0.014211 -0.014211 2.000000
+ 0.037896 -0.018948 -0.018948 2.000000
+ 0.047370 -0.023685 -0.023685 2.000000
+ 0.056844 -0.028422 -0.028422 2.000000
+ 0.004737 0.004737 -0.009474 2.000000
+ 0.014211 0.000000 -0.014211 2.000000
+ 0.023685 -0.004737 -0.018948 2.000000
+ 0.033159 -0.009474 -0.023685 2.000000
+ 0.042633 -0.014211 -0.028422 2.000000
+ 0.052107 -0.018948 -0.033159 2.000000
+ 0.061581 -0.023685 -0.037896 2.000000
+ -0.052107 0.033159 0.018948 2.000000
+ -0.042633 0.028422 0.014211 2.000000
+ -0.033159 0.023685 0.009474 2.000000
+ -0.023685 0.018948 0.004737 2.000000
+ -0.014211 0.014211 0.000000 2.000000
+ -0.004737 0.009474 -0.004737 2.000000
+ 0.009474 0.009474 -0.018948 2.000000
+ 0.018948 0.004737 -0.023685 2.000000
+ 0.028422 0.000000 -0.028422 2.000000
+ 0.037896 -0.004737 -0.033159 2.000000
+ 0.047370 -0.009474 -0.037896 2.000000
+ 0.056844 -0.014211 -0.042633 2.000000
+ 0.066318 -0.018948 -0.047370 2.000000
+ -0.047370 0.037896 0.009474 2.000000
+ -0.037896 0.033159 0.004737 2.000000
+ -0.028422 0.028422 -0.000000 2.000000
+ -0.018948 0.023685 -0.004737 2.000000
+ -0.009474 0.018948 -0.009474 2.000000
+ 0.000000 0.014211 -0.014211 2.000000
+ 0.014211 0.014211 -0.028422 2.000000
+ 0.023685 0.009474 -0.033159 2.000000
+ 0.033159 0.004737 -0.037896 2.000000
+ 0.042633 0.000000 -0.042633 2.000000
+ 0.052107 -0.004737 -0.047370 2.000000
+ 0.061581 -0.009474 -0.052107 2.000000
+ 0.071055 -0.014211 -0.056844 2.000000
+ -0.042633 0.042633 0.000000 2.000000
+ -0.033159 0.037896 -0.004737 2.000000
+ -0.023685 0.033159 -0.009474 2.000000
+ -0.014211 0.028422 -0.014211 2.000000
+ -0.004737 0.023685 -0.018948 2.000000
+ 0.004737 0.018948 -0.023685 2.000000
+ 0.018948 0.018948 -0.037896 2.000000
+ 0.028422 0.014211 -0.042633 2.000000
+ 0.037896 0.009474 -0.047370 2.000000
+ 0.047370 0.004737 -0.052107 2.000000
+ 0.056844 0.000000 -0.056844 2.000000
+ 0.066318 -0.004737 -0.061581 2.000000
+ 0.075792 -0.009474 -0.066318 2.000000
+ -0.037896 0.047370 -0.009474 2.000000
+ -0.028422 0.042633 -0.014211 2.000000
+ -0.018948 0.037896 -0.018948 2.000000
+ -0.009474 0.033159 -0.023685 2.000000
+ -0.000000 0.028422 -0.028422 2.000000
+ 0.009474 0.023685 -0.033159 2.000000
+ 0.023685 0.023685 -0.047370 2.000000
+ 0.033159 0.018948 -0.052107 2.000000
+ 0.042633 0.014211 -0.056844 2.000000
+ 0.052107 0.009474 -0.061581 2.000000
+ 0.061581 0.004737 -0.066318 2.000000
+ 0.071055 0.000000 -0.071055 2.000000
+ 0.080529 -0.004737 -0.075792 2.000000
+ -0.033159 0.052107 -0.018948 2.000000
+ -0.023685 0.047370 -0.023685 2.000000
+ -0.014211 0.042633 -0.028422 2.000000
+ -0.004737 0.037896 -0.033159 2.000000
+ 0.004737 0.033159 -0.037896 2.000000
+ 0.014211 0.028422 -0.042633 2.000000
+ 0.028422 0.028422 -0.056844 2.000000
+ 0.037896 0.023685 -0.061581 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 18.333704726 0.150842724 0.150842724 0.054544350
+
+
+
+ k-points in units of 2pi/SCALE and weight: K-Point Grid Created by Matt Darby on 30
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+ 0.00947404 0.03789617 -0.04737022 0.012
+ 0.01894809 0.03315915 -0.05210724 0.012
+
+ k-points in reciprocal lattice and weights: K-Point Grid Created by Matt Darby on 30
+ 0.00000000 0.00000000 0.00000000 0.006
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+
+ position of ions in fractional coordinates (direct lattice)
+ 0.22222222 0.11111111 0.00000000
+ 0.22222222 0.44444444 0.00000000
+ 0.22222222 0.77777778 0.00000000
+ 0.55555556 0.11111111 0.00000000
+ 0.55555556 0.44444444 0.00000000
+ 0.55555556 0.77777778 0.00000000
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+ 0.00000000 0.66666667 0.11363913
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+ 0.33333333 0.66666667 0.11363913
+ 0.66666667 0.00000000 0.11363913
+ 0.66666667 0.33333333 0.11363913
+ 0.66666667 0.66666667 0.11363913
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+ 0.11093400 0.22180190 0.22699157
+ 0.33269116 0.99670789 0.45355349
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+ 0.44409012 0.22180237 0.22695509
+ 0.66629719 0.99904720 0.45249039
+ 0.88918292 0.11064072 0.34007437
+ 0.77752593 0.22180564 0.22714985
+ 0.99764157 0.33265663 0.45356889
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+ 0.55488401 0.44357348 0.33944728
+ 0.44407655 0.55496595 0.22693198
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+ 0.43528861 0.27861520 0.59472415
+ 0.17868367 0.22911506 0.59494689
+
+ position of ions in cartesian coordinates (Angst):
+ 1.20286667 -0.60143333 -0.60143333
+ 1.20286667 1.20286667 -2.40573333
+ 1.20286667 3.00716667 -4.21003333
+ 3.00716667 -2.40573333 -0.60143333
+ 3.00716667 -0.60143333 -2.40573333
+ 3.00716667 1.20286667 -4.21003333
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+ 4.81146667 -2.40573333 -2.40573333
+ 4.81146667 -0.60143333 -4.21003333
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+ 1.20286667 4.81146667 -2.40573333
+ 3.00716667 -0.60143333 1.20286667
+ 3.00716667 1.20286667 -0.60143333
+ 3.00716667 3.00716667 -2.40573333
+ 4.81146667 -2.40573333 1.20286667
+ 4.81146667 -0.60143333 -0.60143333
+ 4.81146667 1.20286667 -2.40573333
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+ 4.79568559 2.99024082 2.99434191
+ 3.00317348 3.00281563 1.20210730
+ 6.60167379 8.39510595 -0.59423035
+ 6.60296731 1.19480765 3.00058372
+ 4.80612803 1.19909125 1.20171860
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+ 8.41273500 -0.61449432 3.00078964
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+ 10.20114684 1.20151575 3.00037570
+ 4.79479966 4.79245286 1.19221114
+ 3.00360857 4.81327373 -0.60074212
+ 6.59657072 2.99052625 1.19202014
+ 4.80580997 3.00230129 -0.60190717
+ 8.42062960 2.98014489 2.99958002
+ 8.41129871 1.19385689 1.20684466
+ 6.61725088 1.20034026 -0.60082076
+ 10.20823114 2.99043434 1.19440426
+ 4.80821471 6.60668075 -0.60444889
+ 3.00387647 6.61341548 -2.40053996
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+ 4.80837549 4.80897156 -2.40453708
+ 8.41984556 4.79702772 1.18675173
+ 8.41174041 3.00495665 -0.60352135
+ 6.61293272 3.00433813 -2.40439883
+ 6.68291124 4.87755967 3.08160717
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+ 8.38710646 6.83946205 3.66948331
+ 8.65131065 5.44707948 4.78702073
+ 7.26469145 6.57047475 5.05731772
+
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ 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 : 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
+ RMM-DIIS: cpu time 51.0384: real time 51.0712
+ ORTHCH: cpu time 3.1061: real time 3.1064
+ DOS: cpu time 0.0137: real time 0.0137
+ CHARGE: cpu time 4.3969: real time 4.3972
+ MIXING: cpu time 0.0019: real time 0.0019
+ --------------------------------------------
+ LOOP: cpu time 82.6788: real time 82.7741
+
+ eigenvalue-minimisations : 51310
+ total energy-change (2. order) :-0.3057357E-06 (-0.1774120E-06)
+ number of electron 499.9999835 magnetization
+ augmentation part 320.3303045 magnetization
+
+ DIPCOR: dipole corrections for dipol
+ direction 3 min pos 180,
+ dipolmoment -0.017701 -0.017701 -0.017701 electrons x Angstroem
+ Tr[quadrupol] -4854.430133
+
+ energy correction for charged system 0.000000 eV
+ dipol+quadrupol energy correction -0.000091 eV
+ added-field ion interaction -0.823412 eV (added to PSCEN)
+
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.8588
+ 2.4301 1.4326 1.1782 0.1404 0.5807 0.4294 0.3745 0.3048
+
+ free energy = -0.816914236693E+02 energy without entropy= -0.816795058807E+02
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 9( 10) ---------------------------------------
+
+
+ POTLOK: cpu time 3.7807: real time 3.7883
+ SETDIJ: cpu time 0.0105: real time 0.0105
+ EDDIAG: cpu time 20.3932: real time 20.3973
+ RMM-DIIS: cpu time 43.7181: real time 43.7611
+ ORTHCH: cpu time 2.9469: real time 2.9472
+ DOS: cpu time 0.0137: real time 0.0137
+ CHARGE: cpu time 4.0343: real time 4.0344
+ MIXING: cpu time 0.0019: real time 0.0019
+ --------------------------------------------
+ LOOP: cpu time 74.9022: real time 75.0163
+
+ eigenvalue-minimisations : 42804
+ total energy-change (2. order) :-0.1909502E-06 (-0.4942060E-07)
+ number of electron 499.9999835 magnetization
+ augmentation part 320.3304392 magnetization
+
+ DIPCOR: dipole corrections for dipol
+ direction 3 min pos 180,
+ dipolmoment -0.017685 -0.017685 -0.017685 electrons x Angstroem
+ Tr[quadrupol] -4854.430204
+
+ energy correction for charged system 0.000000 eV
+ dipol+quadrupol energy correction -0.000091 eV
+ added-field ion interaction -0.822657 eV (added to PSCEN)
+
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.9319
+ 2.4694 1.6702 1.4405 0.9875 0.1404 0.6151 0.3050 0.3575 0.4019
+
+ free energy = -0.816914238603E+02 energy without entropy= -0.816795045105E+02
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 9( 11) ---------------------------------------
+
+
+ POTLOK: cpu time 3.1563: real time 3.1566
+ SETDIJ: cpu time 0.0104: real time 0.0104
+ EDDIAG: cpu time 18.7478: real time 18.7791
+ RMM-DIIS: cpu time 31.5626: real time 31.6164
+ ORTHCH: cpu time 2.7927: real time 2.7929
+ DOS: cpu time 0.0131: real time 0.0131
+ --------------------------------------------
+ LOOP: cpu time 56.2858: real time 56.3847
+
+ eigenvalue-minimisations : 29914
+ total energy-change (2. order) :-0.1447916E-07 (-0.9233531E-08)
+ number of electron 499.9999835 magnetization
+ augmentation part 320.3304392 magnetization
+
+ DIPCOR: dipole corrections for dipol
+ direction 3 min pos 180,
+ dipolmoment -0.017668 -0.017668 -0.017668 electrons x Angstroem
+ Tr[quadrupol] -4854.429956
+
+ energy correction for charged system 0.000000 eV
+ dipol+quadrupol energy correction -0.000091 eV
+ added-field ion interaction -0.821873 eV (added to PSCEN)
+
+
+ free energy = -0.816914238747E+02 energy without entropy= -0.816795046913E+02
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+ average (electrostatic) potential at core
+ the test charge radii are 1.0053 1.1806 0.6991 0.5201
+ (the norm of the test charge is 1.0000)
+ 1 -43.0600 2 -43.0600 3 -43.0613 4 -43.0568 5 -43.0600
+ 6 -43.0567 7 -43.0567 8 -43.0613 9 -43.0614 10 -43.3353
+ 11 -43.3354 12 -43.3329 13 -43.3352 14 -43.3351 15 -43.3354
+ 16 -43.3331 17 -43.3352 18 -43.3351 19 -43.0414 20 -43.2860
+ 21 -43.3336 22 -43.0385 23 -43.3366 24 -43.3333 25 -43.0574
+ 26 -43.3366 27 -43.3428 28 -43.0386 29 -43.2871 30 -43.3488
+ 31 -43.2867 32 -43.3334 33 -43.0421 34 -43.3391 35 -43.3485
+ 36 -43.0439 37 -43.3391 38 -43.3484 39 -43.0421 40 -43.3366
+ 41 -43.3431 42 -43.0387 43 -43.3390 44 -43.3431 45 -54.1448
+ 46 -53.4570 47 -36.9007 48 -36.9436 49 -36.9653
+
+
+
+ E-fermi : 0.2251 XC(G=0): -8.8082 alpha+bet : -5.7930
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ soft charge-density along one line, spin component 1
+ 0 1 2 3 4 5 6 7 8 9
+ total charge-density along one line
+
+ pseudopotential strength for first ion, spin component: 1
+ -8.910 0.013 -0.017 0.013 0.000 0.860 -0.006 0.008
+ 0.013 -8.909 0.008 0.014 -0.014 -0.006 0.860 -0.004
+ -0.017 0.008 -8.898 0.008 -0.000 0.008 -0.004 0.854
+ 0.013 0.014 0.008 -8.909 0.014 -0.006 -0.007 -0.004
+ 0.000 -0.014 -0.000 0.014 -8.899 -0.000 0.007 0.000
+ 0.860 -0.006 0.008 -0.006 -0.000 1.176 0.003 -0.004
+ -0.006 0.860 -0.004 -0.007 0.007 0.003 1.176 0.002
+ 0.008 -0.004 0.854 -0.004 0.000 -0.004 0.002 1.178
+ -0.006 -0.007 -0.004 0.860 -0.007 0.003 0.003 0.002
+ -0.000 0.007 0.000 -0.007 0.855 0.000 -0.003 -0.000
+ -0.004 -0.004 0.000 -0.004 -0.000 0.001 0.001 -0.000
+ 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
+ -0.004 -0.003 0.003 0.000 0.005 0.003 0.002 -0.002
+ 0.000 -0.004 -0.004 -0.004 -0.000 -0.000 0.003 0.003
+ -0.004 0.000 0.003 -0.003 -0.005 0.003 -0.000 -0.002
+ 0.002 0.002 -0.001 -0.000 -0.002 -0.001 -0.001 0.001
+ -0.000 0.002 0.002 0.002 0.000 0.000 -0.001 -0.001
+ 0.002 -0.000 -0.001 0.002 0.002 -0.001 0.000 0.001
+ total augmentation occupancy for first ion, spin component: 1
+ 1.917 0.003 -0.003 0.003 0.000 -0.024 -0.008 0.013 -0.008 -0.000 0.007 0.021 0.015 0.007 0.015 -0.003
+ 0.003 1.916 0.001 0.003 -0.002 -0.008 -0.024 -0.006 -0.008 0.011 0.007 0.021 0.015 0.014 0.009 -0.003
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+
+
+------------------------ aborting loop because EDIFF is reached ----------------------------------------
+
+
+ CHARGE: cpu time 4.2302: real time 4.2306
+ FORLOC: cpu time 0.0224: real time 0.0224
+ FORNL : cpu time 25.1189: real time 25.1508
+ STRESS: cpu time 74.0277: real time 74.1204
+ FORCOR: cpu time 3.3170: real time 3.3204
+ FORHAR: cpu time 0.0380: real time 0.0381
+ MIXING: cpu time 0.0043: real time 0.0057
+ OFIELD: cpu time 0.0001: real time 0.0001
+
+ FORCE on cell =-STRESS in cart. coord. units (eV):
+ Direction XX YY ZZ XY YZ ZX
+ --------------------------------------------------------------------------------------
+ Alpha Z 2824.21819 2824.21819 2824.21819
+ Ewald 26335.30449 26335.43910 26334.72463-85467.67298-85470.12320-85470.72440
+ Hartree 46091.47571 46091.65368 46091.10295-83023.90699-83025.24765-83025.62309
+ E(xc) -2828.15572 -2828.15574 -2828.15450 -0.11064 -0.11111 -0.11054
+ Local -76951.05891-76951.36254-76950.13526168482.37440168486.08208168487.04825
+ n-local -1674.88607 -1674.90166 -1674.87866 -1.10510 -1.11910 -1.11398
+ augment 2521.54524 2521.54990 2521.54922 4.05418 4.08077 4.07671
+ Kinetic 3669.79825 3669.81256 3669.77468 9.92410 9.93701 9.93709
+ Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ -------------------------------------------------------------------------------------
+ Total -11.75883 -11.74652 -11.79875 3.55697 3.49880 3.49003
+ in kB -20.24901 -20.22781 -20.31776 6.12520 6.02502 6.00993
+ external pressure = -20.26 kB Pullay stress = 0.00 kB
+
+
+ VOLUME and BASIS-vectors are now :
+ -----------------------------------------------------------------------------
+ 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
+
+
+ FORCES acting on ions
+ electron-ion (+dipol) ewald-force non-local-force convergence-correction
+ -----------------------------------------------------------------------------------------------
+ 0.192E+04 0.192E+04 0.192E+04 -.192E+04 -.192E+04 -.192E+04 -.380E+00 -.378E+00 -.176E+00 0.817E-03 0.827E-03 0.700E-03
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+ -.154E+03 -.165E+03 -.104E+03 0.157E+03 0.169E+03 0.101E+03 -.247E+01 -.375E+01 0.312E+01 0.125E-03 0.753E-04 0.263E-04
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+ -.104E+03 -.154E+03 -.166E+03 0.101E+03 0.157E+03 0.169E+03 0.313E+01 -.245E+01 -.375E+01 0.735E-04 0.934E-04 0.905E-04
+ -----------------------------------------------------------------------------------------------
+ 0.649E+01 0.647E+01 0.651E+01 0.995E-13 -.938E-12 0.179E-11 -.651E+01 -.649E+01 -.653E+01 -.101E-01 -.108E-01 -.109E-01
+
+
+ POSITION TOTAL-FORCE (eV/Angst)
+ -----------------------------------------------------------------------------------
+ 1.20287 -0.60143 -0.60143 0.064039 0.066858 0.026988
+ 1.20287 1.20287 -2.40573 0.065921 0.026063 0.065976
+ 1.20287 3.00717 -4.21003 0.052729 0.057880 0.057828
+ 3.00717 -2.40573 -0.60143 0.056529 0.047096 0.056776
+ 3.00717 -0.60143 -2.40573 0.025976 0.065859 0.065857
+ 3.00717 1.20287 -4.21003 0.057026 0.056663 0.046984
+ 4.81147 -4.21003 -0.60143 0.048039 0.055009 0.057455
+ 4.81147 -2.40573 -2.40573 0.057635 0.057780 0.052865
+ 4.81147 -0.60143 -4.21003 0.058591 0.053582 0.055855
+ 1.20287 1.20287 1.20287 -0.049766 -0.052656 -0.037432
+ 1.20287 3.00717 -0.60143 -0.049298 -0.038362 -0.049231
+ 1.20287 4.81147 -2.40573 -0.086803 -0.086326 -0.085579
+ 3.00717 -0.60143 1.20287 -0.051239 -0.048761 -0.036893
+ 3.00717 1.20287 -0.60143 -0.059958 -0.059921 -0.057873
+ 3.00717 3.00717 -2.40573 -0.051247 -0.037826 -0.047176
+ 4.81147 -2.40573 1.20287 -0.067602 -0.068144 -0.066191
+ 4.81147 -0.60143 -0.60143 -0.037527 -0.048276 -0.049250
+ 4.81147 1.20287 -2.40573 -0.037861 -0.051492 -0.047707
+ 10.17915 4.77609 -0.61671 -0.001352 -0.000039 -0.000135
+ 4.78670 2.98159 2.98345 -0.000158 -0.000032 -0.000193
+ 2.99371 2.99438 1.19231 0.001333 0.000967 0.000415
+ 6.58245 8.37594 -0.61722 0.000104 -0.001520 0.000463
+ 6.59231 1.18167 2.98663 0.002368 0.001702 0.002374
+ 4.79921 1.18957 1.19235 0.000808 0.000987 0.001026
+ 8.37841 6.57269 -0.63931 0.004488 0.004902 0.004331
+ 8.39940 -0.62596 2.98666 0.001805 0.002945 0.002539
+ 6.60485 -0.61267 1.19473 -0.000091 -0.000204 -0.000495
+ 10.18154 1.18206 2.97778 -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 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
+ -0.384615 0.076923 -0.000000 2.000000
+ -0.307692 0.076923 -0.000000 2.000000
+ -0.230769 0.076923 0.000000 2.000000
+ -0.153846 0.076923 -0.000000 2.000000
+ -0.076923 0.076923 0.000000 2.000000
+ -0.000000 0.153846 -0.000000 2.000000
+ 0.076923 0.153846 0.000000 2.000000
+ 0.153846 0.153846 0.000000 2.000000
+ 0.230769 0.153846 0.000000 2.000000
+ 0.307692 0.153846 0.000000 2.000000
+ 0.384615 0.153846 0.000000 2.000000
+ 0.461538 0.153846 0.000000 2.000000
+ -0.461538 0.153846 0.000000 2.000000
+ -0.384615 0.153846 0.000000 2.000000
+ -0.307692 0.153846 -0.000000 2.000000
+ -0.230769 0.153846 0.000000 2.000000
+ -0.153846 0.153846 -0.000000 2.000000
+ -0.076923 0.153846 -0.000000 2.000000
+ -0.000000 0.230769 0.000000 2.000000
+ 0.076923 0.230769 -0.000000 2.000000
+ 0.153846 0.230769 0.000000 2.000000
+ 0.230769 0.230769 0.000000 2.000000
+ 0.307692 0.230769 0.000000 2.000000
+ 0.384615 0.230769 -0.000000 2.000000
+ 0.461538 0.230769 0.000000 2.000000
+ -0.461538 0.230769 0.000000 2.000000
+ -0.384615 0.230769 -0.000000 2.000000
+ -0.307692 0.230769 0.000000 2.000000
+ -0.230769 0.230769 -0.000000 2.000000
+ -0.153846 0.230769 0.000000 2.000000
+ -0.076923 0.230769 0.000000 2.000000
+ -0.000000 0.307692 0.000000 2.000000
+ 0.076923 0.307692 0.000000 2.000000
+ 0.153846 0.307692 0.000000 2.000000
+ 0.230769 0.307692 0.000000 2.000000
+ 0.307692 0.307692 0.000000 2.000000
+ 0.384615 0.307692 0.000000 2.000000
+ 0.461538 0.307692 0.000000 2.000000
+ -0.461538 0.307692 0.000000 2.000000
+ -0.384615 0.307692 0.000000 2.000000
+ -0.307692 0.307692 0.000000 2.000000
+ -0.230769 0.307692 0.000000 2.000000
+ -0.153846 0.307692 0.000000 2.000000
+ -0.076923 0.307692 0.000000 2.000000
+ -0.000000 0.384615 0.000000 2.000000
+ 0.076923 0.384615 -0.000000 2.000000
+ 0.153846 0.384615 0.000000 2.000000
+ 0.230769 0.384615 -0.000000 2.000000
+ 0.307692 0.384615 0.000000 2.000000
+ 0.384615 0.384615 0.000000 2.000000
+ 0.461538 0.384615 0.000000 2.000000
+ -0.461538 0.384615 0.000000 2.000000
+ -0.384615 0.384615 0.000000 2.000000
+ -0.307692 0.384615 0.000000 2.000000
+ -0.230769 0.384615 -0.000000 2.000000
+ -0.153846 0.384615 0.000000 2.000000
+ -0.076923 0.384615 -0.000000 2.000000
+ -0.000000 0.461538 0.000000 2.000000
+ 0.076923 0.461538 0.000000 2.000000
+ 0.153846 0.461538 0.000000 2.000000
+ 0.230769 0.461538 0.000000 2.000000
+ 0.307692 0.461538 0.000000 2.000000
+ 0.384615 0.461538 0.000000 2.000000
+ 0.461538 0.461538 0.000000 2.000000
+ -0.461538 0.461538 -0.000000 2.000000
+ -0.384615 0.461538 0.000000 2.000000
+ -0.307692 0.461538 0.000000 2.000000
+ -0.230769 0.461538 0.000000 2.000000
+ -0.153846 0.461538 -0.000000 2.000000
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+
+ Following cartesian coordinates:
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+
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+ 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 = 50
+ 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 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 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
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+ 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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+ 0.38461538 0.46153846 0.00000000 0.012
+ 0.46153846 0.46153846 0.00000000 0.012
+ -0.46153846 0.46153846 -0.00000000 0.012
+ -0.38461538 0.46153846 0.00000000 0.012
+ -0.30769231 0.46153846 0.00000000 0.012
+ -0.23076923 0.46153846 0.00000000 0.012
+ -0.15384615 0.46153846 -0.00000000 0.012
+ -0.07692308 0.46153846 0.00000000 0.012
+
+ position of ions in fractional coordinates (direct lattice)
+ 0.22222222 0.11111111 0.00000000
+ 0.22222222 0.44444444 0.00000000
+ 0.22222222 0.77777778 0.00000000
+ 0.55555556 0.11111111 0.00000000
+ 0.55555556 0.44444444 0.00000000
+ 0.55555556 0.77777778 0.00000000
+ 0.88888889 0.11111111 0.00000000
+ 0.88888889 0.44444444 0.00000000
+ 0.88888889 0.77777778 0.00000000
+ 0.00000000 0.00000000 0.11363913
+ 0.00000000 0.33333333 0.11363913
+ 0.00000000 0.66666667 0.11363913
+ 0.33333333 0.00000000 0.11363913
+ 0.33333333 0.33333333 0.11363913
+ 0.33333333 0.66666667 0.11363913
+ 0.66666667 0.00000000 0.11363913
+ 0.66666667 0.33333333 0.11363913
+ 0.66666667 0.66666667 0.11363913
+ 0.99288510 0.99555098 0.45300430
+ 0.22214418 0.11365890 0.34024712
+ 0.11046618 0.22274663 0.22667147
+ 0.33180431 0.99722013 0.45368793
+ 0.55434896 0.11275853 0.34030686
+ 0.44406400 0.22250112 0.22673094
+ 0.66507117 0.00063763 0.45280864
+ 0.88927056 0.11256035 0.34040655
+ 0.77807721 0.22315455 0.22735464
+ 0.99355008 0.33331938 0.45345513
+ 0.22176787 0.44411478 0.34023300
+ 0.11098730 0.55643348 0.22736893
+ 0.55468755 0.44532850 0.33930808
+ 0.44406072 0.55656343 0.22679135
+ 0.66854531 0.33482847 0.45398838
+ 0.88773614 0.44523841 0.34039458
+ 0.77774066 0.55641611 0.22698946
+ 0.00017779 0.66812149 0.45321807
+ 0.22278721 0.77931328 0.34016808
+ 0.11099960 0.88966975 0.22741228
+ 0.33153379 0.67102562 0.45365239
+ 0.55438071 0.77725758 0.34042569
+ 0.44408864 0.88955290 0.22723450
+ 0.66815674 0.66915671 0.45466141
+ 0.88747621 0.77807245 0.34044664
+ 0.77798028 0.88991981 0.22738079
+ 0.33137717 0.33398667 0.46232169
+ 0.31257959 0.32120941 0.58296547
+ 0.32144526 0.45795713 0.60593514
+ 0.49946257 0.43152655 0.52679304
+ 0.41063109 0.28061412 0.61370535
+ 0.15671658 0.19415805 0.58527457
+
+ position of ions in cartesian coordinates (Angst):
+ 1.20286667 -0.60143333 -0.60143333
+ 1.20286667 1.20286667 -2.40573333
+ 1.20286667 3.00716667 -4.21003333
+ 3.00716667 -2.40573333 -0.60143333
+ 3.00716667 -0.60143333 -2.40573333
+ 3.00716667 1.20286667 -4.21003333
+ 4.81146667 -4.21003333 -0.60143333
+ 4.81146667 -2.40573333 -2.40573333
+ 4.81146667 -0.60143333 -4.21003333
+ 1.20286667 1.20286667 1.20286667
+ 1.20286667 3.00716667 -0.60143333
+ 1.20286667 4.81146667 -2.40573333
+ 3.00716667 -0.60143333 1.20286667
+ 3.00716667 1.20286667 -0.60143333
+ 3.00716667 3.00716667 -2.40573333
+ 4.81146667 -2.40573333 1.20286667
+ 4.81146667 -0.60143333 -0.60143333
+ 4.81146667 1.20286667 -2.40573333
+ 10.16942445 4.80946680 -0.59378121
+ 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
+
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+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 9( 8) ---------------------------------------
+
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+ --------------------------------------------
+ LOOP: cpu time 55.8105: real time 56.0309
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+ eigenvalue-minimisations : 32281
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+--------------------------------------------------------------------------------------------------------
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+
+--------------------------------------------------------------------------------------------------------
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+------------------------ aborting loop because EDIFF is reached ----------------------------------------
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+ --------------------------------------------------------------------------------------
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+ -------------------------------------------------------------------------------------
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+
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+ VOLUME and BASIS-vectors are now :
+ -----------------------------------------------------------------------------
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+ 4.79711 3.00009 -0.61725 -0.000747 -0.000722 0.000048
+ 8.40527 2.97411 2.97781 -0.001757 -0.001088 -0.000950
+ 8.39488 1.19323 1.18146 0.000611 -0.000139 -0.000309
+ 6.60520 1.19571 -0.61434 -0.001298 0.000405 0.000884
+ 4.77489 8.39050 1.16013 0.000967 -0.003049 -0.001563
+ 4.79031 6.60181 -0.62635 0.001525 -0.003116 -0.000782
+ 3.00104 6.61630 -2.41576 0.000134 -0.000545 0.000836
+ 6.57656 6.61730 1.15420 -0.001562 -0.003043 -0.002095
+ 6.59131 4.79905 -0.61398 0.000380 -0.004372 -0.000323
+ 4.80291 4.80732 -2.41573 -0.000042 -0.000884 0.000202
+ 8.41039 4.80070 1.16747 -0.002415 -0.003033 0.000685
+ 8.39363 2.99695 -0.61971 0.001105 -0.002166 0.001907
+ 6.60743 3.00390 -2.41540 -0.000196 -0.001513 0.000025
+ 6.69156 4.90227 3.08271 -0.005942 -0.004171 -0.000585
+ 7.86752 6.21952 4.43138 -0.002610 -0.002029 -0.005012
+ 8.16059 7.15285 3.93231 -0.001559 -0.005282 -0.006302
+ 8.27913 5.21022 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
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+ 0.307692 0.076923 0.000000 2.000000
+ 0.384615 0.076923 -0.000000 2.000000
+ 0.461538 0.076923 -0.000000 2.000000
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+ 0.307692 0.384615 0.000000 2.000000
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+ -0.384615 0.384615 0.000000 2.000000
+ -0.307692 0.384615 0.000000 2.000000
+ -0.230769 0.384615 -0.000000 2.000000
+ -0.153846 0.384615 0.000000 2.000000
+ -0.076923 0.384615 -0.000000 2.000000
+ -0.000000 0.461538 0.000000 2.000000
+ 0.076923 0.461538 0.000000 2.000000
+ 0.153846 0.461538 0.000000 2.000000
+ 0.230769 0.461538 0.000000 2.000000
+ 0.307692 0.461538 0.000000 2.000000
+ 0.384615 0.461538 0.000000 2.000000
+ 0.461538 0.461538 0.000000 2.000000
+ -0.461538 0.461538 -0.000000 2.000000
+ -0.384615 0.461538 0.000000 2.000000
+ -0.307692 0.461538 0.000000 2.000000
+ -0.230769 0.461538 0.000000 2.000000
+ -0.153846 0.461538 -0.000000 2.000000
+ -0.076923 0.461538 0.000000 2.000000
+
+ Following cartesian coordinates:
+ Coordinates Weight
+ 0.000000 0.000000 0.000000 1.000000
+ 0.009474 -0.004737 -0.004737 2.000000
+ 0.018948 -0.009474 -0.009474 2.000000
+ 0.028422 -0.014211 -0.014211 2.000000
+ 0.037896 -0.018948 -0.018948 2.000000
+ 0.047370 -0.023685 -0.023685 2.000000
+ 0.056844 -0.028422 -0.028422 2.000000
+ 0.004737 0.004737 -0.009474 2.000000
+ 0.014211 0.000000 -0.014211 2.000000
+ 0.023685 -0.004737 -0.018948 2.000000
+ 0.033159 -0.009474 -0.023685 2.000000
+ 0.042633 -0.014211 -0.028422 2.000000
+ 0.052107 -0.018948 -0.033159 2.000000
+ 0.061581 -0.023685 -0.037896 2.000000
+ -0.052107 0.033159 0.018948 2.000000
+ -0.042633 0.028422 0.014211 2.000000
+ -0.033159 0.023685 0.009474 2.000000
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+ -0.014211 0.014211 0.000000 2.000000
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+ 0.047370 0.004737 -0.052107 2.000000
+ 0.056844 0.000000 -0.056844 2.000000
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+ 0.061581 0.004737 -0.066318 2.000000
+ 0.071055 0.000000 -0.071055 2.000000
+ 0.080529 -0.004737 -0.075792 2.000000
+ -0.033159 0.052107 -0.018948 2.000000
+ -0.023685 0.047370 -0.023685 2.000000
+ -0.014211 0.042633 -0.028422 2.000000
+ -0.004737 0.037896 -0.033159 2.000000
+ 0.004737 0.033159 -0.037896 2.000000
+ 0.014211 0.028422 -0.042633 2.000000
+ 0.028422 0.028422 -0.056844 2.000000
+ 0.037896 0.023685 -0.061581 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 = 50
+ 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 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 18.333704726 0.150842724 0.150842724 0.054544350
+
+
+
+ k-points in units of 2pi/SCALE and weight: K-Point Grid Created by Matt Darby on 30
+ 0.00000000 0.00000000 0.00000000 0.006
+ 0.00947404 -0.00473702 -0.00473702 0.012
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+ 0.03789617 -0.01894809 -0.01894809 0.012
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+ 0.00473702 0.00473702 -0.00947404 0.012
+ 0.01421107 0.00000000 -0.01421107 0.012
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+ 0.04263320 0.00000000 -0.04263320 0.012
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+ 0.05210724 0.00947404 -0.06158128 0.012
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+ 0.07105533 0.00000000 -0.07105533 0.012
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+ -0.03315915 0.05210724 -0.01894809 0.012
+ -0.02368511 0.04737022 -0.02368511 0.012
+ -0.01421107 0.04263320 -0.02842213 0.012
+ -0.00473702 0.03789617 -0.03315915 0.012
+ 0.00473702 0.03315915 -0.03789617 0.012
+ 0.01421107 0.02842213 -0.04263320 0.012
+ 0.02842213 0.02842213 -0.05684426 0.012
+ 0.03789617 0.02368511 -0.06158128 0.012
+ 0.04737022 0.01894809 -0.06631831 0.012
+ 0.05684426 0.01421107 -0.07105533 0.012
+ 0.06631831 0.00947404 -0.07579235 0.012
+ 0.07579235 0.00473702 -0.08052937 0.012
+ 0.08526639 0.00000000 -0.08526639 0.012
+ -0.02842213 0.05684426 -0.02842213 0.012
+ -0.01894809 0.05210724 -0.03315915 0.012
+ -0.00947404 0.04737022 -0.03789617 0.012
+ 0.00000000 0.04263320 -0.04263320 0.012
+ 0.00947404 0.03789617 -0.04737022 0.012
+ 0.01894809 0.03315915 -0.05210724 0.012
+
+ k-points in reciprocal lattice and weights: K-Point Grid Created by Matt Darby on 30
+ 0.00000000 0.00000000 0.00000000 0.006
+ 0.07692308 0.00000000 0.00000000 0.012
+ 0.15384615 0.00000000 0.00000000 0.012
+ 0.23076923 0.00000000 0.00000000 0.012
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+ -0.46153846 0.07692308 -0.00000000 0.012
+ -0.38461538 0.07692308 -0.00000000 0.012
+ -0.30769231 0.07692308 -0.00000000 0.012
+ -0.23076923 0.07692308 0.00000000 0.012
+ -0.15384615 0.07692308 -0.00000000 0.012
+ -0.07692308 0.07692308 0.00000000 0.012
+ -0.00000000 0.15384615 -0.00000000 0.012
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+ -0.07692308 0.15384615 -0.00000000 0.012
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+ -0.30769231 0.23076923 0.00000000 0.012
+ -0.23076923 0.23076923 -0.00000000 0.012
+ -0.15384615 0.23076923 0.00000000 0.012
+ -0.07692308 0.23076923 0.00000000 0.012
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+ -0.46153846 0.30769231 0.00000000 0.012
+ -0.38461538 0.30769231 0.00000000 0.012
+ -0.30769231 0.30769231 0.00000000 0.012
+ -0.23076923 0.30769231 0.00000000 0.012
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+ -0.07692308 0.30769231 0.00000000 0.012
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+ -0.46153846 0.38461538 0.00000000 0.012
+ -0.38461538 0.38461538 0.00000000 0.012
+ -0.30769231 0.38461538 0.00000000 0.012
+ -0.23076923 0.38461538 -0.00000000 0.012
+ -0.15384615 0.38461538 0.00000000 0.012
+ -0.07692308 0.38461538 -0.00000000 0.012
+ -0.00000000 0.46153846 0.00000000 0.012
+ 0.07692308 0.46153846 0.00000000 0.012
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+ 0.23076923 0.46153846 0.00000000 0.012
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+ 0.46153846 0.46153846 0.00000000 0.012
+ -0.46153846 0.46153846 -0.00000000 0.012
+ -0.38461538 0.46153846 0.00000000 0.012
+ -0.30769231 0.46153846 0.00000000 0.012
+ -0.23076923 0.46153846 0.00000000 0.012
+ -0.15384615 0.46153846 -0.00000000 0.012
+ -0.07692308 0.46153846 0.00000000 0.012
+
+ position of ions in fractional coordinates (direct lattice)
+ 0.22222222 0.11111111 0.00000000
+ 0.22222222 0.44444444 0.00000000
+ 0.22222222 0.77777778 0.00000000
+ 0.55555556 0.11111111 0.00000000
+ 0.55555556 0.44444444 0.00000000
+ 0.55555556 0.77777778 0.00000000
+ 0.88888889 0.11111111 0.00000000
+ 0.88888889 0.44444444 0.00000000
+ 0.88888889 0.77777778 0.00000000
+ 0.00000000 0.00000000 0.11363913
+ 0.00000000 0.33333333 0.11363913
+ 0.00000000 0.66666667 0.11363913
+ 0.33333333 0.00000000 0.11363913
+ 0.33333333 0.33333333 0.11363913
+ 0.33333333 0.66666667 0.11363913
+ 0.66666667 0.00000000 0.11363913
+ 0.66666667 0.33333333 0.11363913
+ 0.66666667 0.66666667 0.11363913
+ 0.99895051 0.99818022 0.45372879
+ 0.22362513 0.11191674 0.33981819
+ 0.11102732 0.22228826 0.22677062
+ 0.33498992 0.99812050 0.45391763
+ 0.55653571 0.11239778 0.34065642
+ 0.44567567 0.22218502 0.22674705
+ 0.66855846 0.00126143 0.45357188
+ 0.89104545 0.11247266 0.34064665
+ 0.77879352 0.22317291 0.22754802
+ 0.99899793 0.33490588 0.45384303
+ 0.22353648 0.44547166 0.33979475
+ 0.11237994 0.55566404 0.22719128
+ 0.55729839 0.44553813 0.33960508
+ 0.44569465 0.55710723 0.22675044
+ 0.67191263 0.33469252 0.45370665
+ 0.89013539 0.44509996 0.34024556
+ 0.77783449 0.55570105 0.22708779
+ 0.00190102 0.66802401 0.45345348
+ 0.22410282 0.77899938 0.34022783
+ 0.11240004 0.89035087 0.22718476
+ 0.33490842 0.67099795 0.45382230
+ 0.55654796 0.77803694 0.34060863
+ 0.44494005 0.88928832 0.22752557
+ 0.67196867 0.67126151 0.45359382
+ 0.89016836 0.77891845 0.34018508
+ 0.77880880 0.88924711 0.22752534
+ 0.33577910 0.33499445 0.45633307
+ 0.32727029 0.33218298 0.61691582
+ 0.31897053 0.45701336 0.64306877
+ 0.41707625 0.39333175 0.56522995
+ 0.41155368 0.28108294 0.65087725
+ 0.17504378 0.20606548 0.60598239
+
+ position of ions in cartesian coordinates (Angst):
+ 1.20286667 -0.60143333 -0.60143333
+ 1.20286667 1.20286667 -2.40573333
+ 1.20286667 3.00716667 -4.21003333
+ 3.00716667 -2.40573333 -0.60143333
+ 3.00716667 -0.60143333 -2.40573333
+ 3.00716667 1.20286667 -4.21003333
+ 4.81146667 -4.21003333 -0.60143333
+ 4.81146667 -2.40573333 -2.40573333
+ 4.81146667 -0.60143333 -4.21003333
+ 1.20286667 1.20286667 1.20286667
+ 1.20286667 3.00716667 -0.60143333
+ 1.20286667 4.81146667 -2.40573333
+ 3.00716667 -0.60143333 1.20286667
+ 3.00716667 1.20286667 -0.60143333
+ 3.00716667 3.00716667 -2.40573333
+ 4.81146667 -2.40573333 1.20286667
+ 4.81146667 -0.60143333 -0.60143333
+ 4.81146667 1.20286667 -2.40573333
+ 10.20992457 4.79853582 -0.60034439
+ 4.80742556 2.99229876 2.99117099
+ 3.00133990 3.00260442 1.19713596
+ 6.61797115 8.39416375 -0.59802224
+ 6.61830992 1.20176357 2.99743983
+ 4.81250841 1.19037807 1.19744531
+ 8.41988455 1.18903241 4.79421649
+ 8.42887426 -0.60860232 2.99693110
+ 6.62412026 -0.59893004 1.20057616
+ 10.21139044 1.20925073 2.99110250
+ 4.80669759 4.79802991 1.18542346
+ 3.01311406 4.80426526 -0.60294119
+ 6.61130984 2.98976229 1.18305607
+ 4.81264706 3.00321164 -0.61541927
+ 8.43946688 2.97713222 2.99081386
+ 8.41970267 1.19255656 1.19220728
+ 6.61405762 1.20133119 -0.60423693
+ 4.81008120 8.40544827 1.18384400
+ 4.81434728 6.60490075 -0.61534461
+ 3.01315391 6.61571379 -2.41463648
+ 6.61652088 6.62291411 1.17165027
+ 6.61787036 4.80422959 -0.60610423
+ 4.81676714 4.81356395 -2.40527761
+ 8.43857596 4.79744890 1.16780532
+ 8.41924096 2.99866406 -0.61535904
+ 6.62396295 3.00614028 -2.40505688
+ 6.64781026 4.82602430 3.01698010
+ 8.30151641 6.55662694 4.73196182
+ 8.53341880 7.55407518 4.33309560
+ 8.24053380 5.85441512 3.85387633
+ 9.11721474 6.18329070 5.36804196
+ 7.36179945 6.58222239 5.29889314
+
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ 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 : 32098.05 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
+ RMM-DIIS: cpu time 49.6917: real time 49.6985
+ ORTHCH: cpu time 2.6005: real time 2.5995
+ DOS: cpu time 0.0131: real time 0.0131
+ CHARGE: cpu time 3.9415: real time 3.9399
+ MIXING: cpu time 0.0015: real time 0.0015
+ --------------------------------------------
+ LOOP: cpu time 77.3950: real time 77.4722
+
+ eigenvalue-minimisations : 52028
+ total energy-change (2. order) : 0.4319361E-04 (-0.1820591E-04)
+ number of electron 500.9999941 magnetization
+ augmentation part 320.3947565 magnetization
+
+ DIPCOR: dipole corrections for dipol
+ direction 3 min pos 183,
+ dipolmoment -0.088432 -0.088432 -0.088432 electrons x Angstroem
+ Tr[quadrupol] -4867.624452
+
+ energy correction for charged system 0.000000 eV
+ dipol+quadrupol energy correction -0.002281 eV
+ added-field ion interaction -7.182709 eV (added to PSCEN)
+
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.9829
+ 2.1462 0.4989 0.3036
+
+ free energy = -0.857847646501E+02 energy without entropy= -0.857662618075E+02
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 9( 5) ---------------------------------------
+
+
+ POTLOK: cpu time 3.2279: real time 3.2326
+ SETDIJ: cpu time 0.0100: real time 0.0100
+ EDDIAG: cpu time 17.4814: real time 17.5712
+ RMM-DIIS: cpu time 49.7677: real time 49.8106
+ ORTHCH: cpu time 2.5973: real time 2.5966
+ DOS: cpu time 0.0133: real time 0.0132
+ CHARGE: cpu time 3.8983: real time 3.8967
+ MIXING: cpu time 0.0016: real time 0.0016
+ --------------------------------------------
+ LOOP: cpu time 76.9995: real time 77.1381
+
+ eigenvalue-minimisations : 51798
+ total energy-change (2. order) :-0.4713215E-04 (-0.1248515E-04)
+ number of electron 500.9999941 magnetization
+ augmentation part 320.3939394 magnetization
+
+ DIPCOR: dipole corrections for dipol
+ direction 3 min pos 183,
+ dipolmoment -0.086471 -0.086471 -0.086471 electrons x Angstroem
+ Tr[quadrupol] -4867.623456
+
+ energy correction for charged system 0.000000 eV
+ dipol+quadrupol energy correction -0.002181 eV
+ added-field ion interaction -7.023410 eV (added to PSCEN)
+
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.8957
+ 2.4187 0.6152 0.3604 0.1887
+
+ free energy = -0.857848117822E+02 energy without entropy= -0.857663775529E+02
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 9( 6) ---------------------------------------
+
+
+ POTLOK: cpu time 3.0972: real time 3.0960
+ SETDIJ: cpu time 0.0101: real time 0.0101
+ EDDIAG: cpu time 17.7001: real time 17.7307
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+ MIXING: cpu time 0.0016: real time 0.0016
+ --------------------------------------------
+ LOOP: cpu time 77.2690: real time 77.3763
+
+ eigenvalue-minimisations : 52010
+ total energy-change (2. order) : 0.8340139E-04 (-0.6081892E-05)
+ number of electron 500.9999941 magnetization
+ augmentation part 320.3979137 magnetization
+
+ DIPCOR: dipole corrections for dipol
+ direction 3 min pos 183,
+ dipolmoment -0.088174 -0.088174 -0.088174 electrons x Angstroem
+ Tr[quadrupol] -4867.616651
+
+ energy correction for charged system 0.000000 eV
+ dipol+quadrupol energy correction -0.002268 eV
+ added-field ion interaction -7.161756 eV (added to PSCEN)
+
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.8512
+ 2.3695 1.0221 0.4084 0.2992 0.1569
+
+ free energy = -0.857847283808E+02 energy without entropy= -0.857662362713E+02
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 9( 7) ---------------------------------------
+
+
+ POTLOK: cpu time 3.1750: real time 3.1737
+ SETDIJ: cpu time 0.0103: real time 0.0103
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+ MIXING: cpu time 0.0017: real time 0.0017
+ --------------------------------------------
+ LOOP: cpu time 76.9316: real time 77.0300
+
+ eigenvalue-minimisations : 51685
+ total energy-change (2. order) : 0.1848085E-04 (-0.2057473E-05)
+ number of electron 500.9999941 magnetization
+ augmentation part 320.3981886 magnetization
+
+ DIPCOR: dipole corrections for dipol
+ direction 3 min pos 183,
+ dipolmoment -0.087313 -0.087313 -0.087313 electrons x Angstroem
+ Tr[quadrupol] -4867.617505
+
+ energy correction for charged system 0.000000 eV
+ dipol+quadrupol energy correction -0.002224 eV
+ added-field ion interaction -7.091810 eV (added to PSCEN)
+
+
+ eigenvalues of (default mixing * dielectric matrix)
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+
+ free energy = -0.857847099000E+02 energy without entropy= -0.857662542655E+02
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 9( 8) ---------------------------------------
+
+
+ POTLOK: cpu time 3.2400: real time 3.2386
+ SETDIJ: cpu time 0.0103: real time 0.0103
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+ MIXING: cpu time 0.0018: real time 0.0017
+ --------------------------------------------
+ LOOP: cpu time 77.5608: real time 77.7173
+
+ eigenvalue-minimisations : 51680
+ total energy-change (2. order) : 0.3297864E-05 (-0.3872327E-06)
+ number of electron 500.9999941 magnetization
+ augmentation part 320.3972576 magnetization
+
+ DIPCOR: dipole corrections for dipol
+ direction 3 min pos 183,
+ dipolmoment -0.087518 -0.087518 -0.087518 electrons x Angstroem
+ Tr[quadrupol] -4867.617765
+
+ energy correction for charged system 0.000000 eV
+ dipol+quadrupol energy correction -0.002234 eV
+ added-field ion interaction -7.108419 eV (added to PSCEN)
+
+
+ eigenvalues of (default mixing * dielectric matrix)
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+ free energy = -0.857847066021E+02 energy without entropy= -0.857662304606E+02
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 9( 9) ---------------------------------------
+
+
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+ MIXING: cpu time 0.0018: real time 0.0018
+ --------------------------------------------
+ LOOP: cpu time 76.6325: real time 76.7206
+
+ eigenvalue-minimisations : 51128
+ total energy-change (2. order) : 0.2082670E-06 (-0.1335488E-06)
+ number of electron 500.9999941 magnetization
+ augmentation part 320.3972113 magnetization
+
+ DIPCOR: dipole corrections for dipol
+ direction 3 min pos 183,
+ dipolmoment -0.087512 -0.087512 -0.087512 electrons x Angstroem
+ Tr[quadrupol] -4867.617208
+
+ energy correction for charged system 0.000000 eV
+ dipol+quadrupol energy correction -0.002234 eV
+ added-field ion interaction -7.107988 eV (added to PSCEN)
+
+
+ eigenvalues of (default mixing * dielectric matrix)
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+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 9( 10) ---------------------------------------
+
+
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+ SETDIJ: cpu time 0.0117: real time 0.0138
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+ eigenvalue-minimisations : 30901
+ total energy-change (2. order) :-0.3038876E-06 (-0.1760408E-07)
+ number of electron 500.9999941 magnetization
+ augmentation part 320.3974291 magnetization
+
+ DIPCOR: dipole corrections for dipol
+ direction 3 min pos 183,
+ dipolmoment -0.087463 -0.087463 -0.087463 electrons x Angstroem
+ Tr[quadrupol] -4867.616643
+
+ energy correction for charged system 0.000000 eV
+ dipol+quadrupol energy correction -0.002232 eV
+ added-field ion interaction -7.104001 eV (added to PSCEN)
+
+
+ eigenvalues of (default mixing * dielectric matrix)
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+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 9( 11) ---------------------------------------
+
+
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+ SETDIJ: cpu time 0.0102: real time 0.0102
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+ number of electron 500.9999941 magnetization
+ augmentation part 320.3974291 magnetization
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+ DIPCOR: dipole corrections for dipol
+ direction 3 min pos 183,
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+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+ average (electrostatic) potential at core
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+
+
+--------------------------------------------------------------------------------------------------------
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+------------------------ aborting loop because EDIFF is reached ----------------------------------------
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+
+ FORCE on cell =-STRESS in cart. coord. units (eV):
+ Direction XX YY ZZ XY YZ ZX
+ --------------------------------------------------------------------------------------
+ Alpha Z 2831.17846 2831.17846 2831.17846
+ Ewald 25709.00955 25705.51645 25705.27891-84183.36750-84181.39645-84182.66133
+ Hartree 45480.70139 45479.22634 45479.32414-81771.17830-81770.04545-81770.41336
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+ Kinetic 3680.63736 3680.90536 3680.95480 9.00301 9.05195 9.08017
+ Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ -------------------------------------------------------------------------------------
+ Total -12.04322 -11.96682 -11.92995 3.35508 3.48939 3.40587
+ in kB -20.73874 -20.60717 -20.54368 5.77754 6.00881 5.86500
+ external pressure = -20.63 kB Pullay stress = 0.00 kB
+
+
+ VOLUME and BASIS-vectors are now :
+ -----------------------------------------------------------------------------
+ energy-cutoff : 400.00
+ volume of cell : 930.40
+ direct lattice vectors reciprocal lattice vectors
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+
+ length of vectors
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+
+
+ FORCES acting on ions
+ electron-ion (+dipol) ewald-force non-local-force convergence-correction
+ -----------------------------------------------------------------------------------------------
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+ 0.969E+03 0.972E+03 0.971E+03 -.968E+03 -.971E+03 -.971E+03 -.363E+00 -.342E+00 -.392E+00 0.345E-03 0.464E-03 0.355E-03
+ 0.969E+03 0.971E+03 0.972E+03 -.968E+03 -.971E+03 -.971E+03 -.361E+00 -.391E+00 -.339E+00 0.347E-03 0.339E-03 0.459E-03
+ -.191E+04 -.188E+04 -.186E+04 0.191E+04 0.188E+04 0.186E+04 0.494E-01 0.117E+00 0.558E+00 0.191E-03 -.317E-03 -.710E-03
+ -.978E+03 -.978E+03 -.942E+03 0.979E+03 0.978E+03 0.942E+03 -.678E+00 -.678E+00 0.283E+00 -.142E-03 -.819E-04 -.372E-03
+ 0.410E+01 0.890E+01 0.910E+01 -.405E+01 -.881E+01 -.901E+01 -.511E-01 -.920E-01 -.898E-01 0.254E-03 -.491E-04 0.199E-04
+ -.189E+04 -.191E+04 -.186E+04 0.189E+04 0.191E+04 0.186E+04 0.117E+00 0.180E-01 0.578E+00 -.295E-03 0.375E-05 -.362E-03
+ -.946E+03 -.966E+03 -.946E+03 0.945E+03 0.965E+03 0.946E+03 0.362E+00 0.829E+00 0.353E+00 -.383E-03 0.118E-04 -.526E-03
+ 0.909E+01 0.417E+01 0.899E+01 -.899E+01 -.411E+01 -.890E+01 -.923E-01 -.532E-01 -.953E-01 -.189E-04 0.243E-03 -.649E-04
+ -.189E+04 -.189E+04 -.189E+04 0.189E+04 0.189E+04 0.189E+04 0.490E+00 0.506E+00 0.502E+00 -.291E-03 -.338E-03 -.407E-03
+ -.965E+03 -.945E+03 -.945E+03 0.964E+03 0.945E+03 0.945E+03 0.819E+00 0.359E+00 0.358E+00 0.937E-04 -.566E-03 -.454E-03
+ 0.735E+01 0.736E+01 0.666E+01 -.734E+01 -.734E+01 -.670E+01 -.127E-01 -.155E-01 0.466E-01 0.231E-03 0.149E-03 0.449E-04
+ -.191E+04 -.186E+04 -.188E+04 0.191E+04 0.186E+04 0.188E+04 0.300E-01 0.572E+00 0.111E+00 0.333E-03 -.847E-03 -.266E-03
+ -.978E+03 -.942E+03 -.978E+03 0.979E+03 0.942E+03 0.978E+03 -.686E+00 0.284E+00 -.682E+00 0.552E-04 -.382E-03 0.113E-03
+ 0.827E+01 0.660E+01 0.842E+01 -.803E+01 -.666E+01 -.819E+01 -.243E+00 0.604E-01 -.240E+00 0.232E-03 0.122E-03 0.224E-03
+ -.942E+03 -.977E+03 -.977E+03 0.942E+03 0.978E+03 0.978E+03 0.275E+00 -.708E+00 -.702E+00 -.348E-03 -.222E-03 -.304E-03
+ 0.912E+01 0.888E+01 0.413E+01 -.903E+01 -.878E+01 -.408E+01 -.905E-01 -.934E-01 -.490E-01 0.264E-04 -.875E-04 0.264E-03
+ -.186E+04 -.191E+04 -.189E+04 0.186E+04 0.191E+04 0.189E+04 0.585E+00 0.819E-01 0.116E+00 -.295E-03 -.178E-03 -.378E-03
+ -.947E+03 -.947E+03 -.948E+03 0.946E+03 0.946E+03 0.947E+03 0.455E+00 0.465E+00 0.405E+00 -.180E-03 -.107E-03 -.202E-03
+ 0.689E+01 0.879E+01 0.869E+01 -.694E+01 -.854E+01 -.844E+01 0.521E-01 -.251E+00 -.250E+00 0.897E-04 0.226E-03 0.269E-03
+ -.189E+04 -.189E+04 -.189E+04 0.189E+04 0.189E+04 0.189E+04 0.341E+00 0.337E+00 0.342E+00 -.324E-03 -.236E-03 -.338E-03
+ -.948E+03 -.947E+03 -.947E+03 0.948E+03 0.946E+03 0.946E+03 0.401E+00 0.458E+00 0.461E+00 -.241E-03 -.724E-04 -.170E-03
+ 0.839E+01 0.863E+01 0.667E+01 -.816E+01 -.839E+01 -.673E+01 -.239E+00 -.235E+00 0.640E-01 0.243E-03 0.235E-03 0.104E-03
+ -.189E+04 -.186E+04 -.191E+04 0.189E+04 0.186E+04 0.191E+04 0.140E+00 0.579E+00 0.464E-01 -.270E-03 -.740E-03 0.176E-03
+ -.945E+03 -.946E+03 -.965E+03 0.945E+03 0.945E+03 0.964E+03 0.360E+00 0.353E+00 0.825E+00 -.313E-03 -.567E-03 -.328E-04
+ 0.673E+01 0.728E+01 0.723E+01 -.677E+01 -.727E+01 -.722E+01 0.421E-01 -.150E-01 -.173E-01 0.992E-04 0.137E-03 0.117E-03
+ -.186E+04 -.188E+04 -.191E+04 0.186E+04 0.188E+04 0.191E+04 0.562E+00 0.127E+00 0.990E-01 -.409E-03 -.420E-03 -.128E-03
+ -.946E+03 -.947E+03 -.946E+03 0.946E+03 0.947E+03 0.946E+03 0.455E+00 0.404E+00 0.467E+00 -.137E-03 -.183E-03 -.153E-03
+ 0.755E+01 0.671E+01 0.758E+01 -.754E+01 -.676E+01 -.756E+01 -.113E-01 0.446E-01 -.171E-01 0.291E-03 -.304E-05 0.232E-03
+ -.151E+04 -.151E+04 -.152E+04 0.151E+04 0.151E+04 0.151E+04 0.150E+01 0.149E+01 0.147E+01 -.379E-03 0.153E-02 0.453E-03
+ -.412E+03 -.412E+03 -.413E+03 0.412E+03 0.413E+03 0.413E+03 -.107E+00 -.594E+00 -.718E+00 -.538E-03 0.373E-03 0.381E-03
+ -.892E+02 -.123E+03 -.587E+02 0.905E+02 0.128E+03 0.567E+02 -.135E+01 -.500E+01 0.198E+01 -.944E-04 -.442E-06 0.809E-04
+ -.150E+03 -.124E+03 -.116E+03 0.149E+03 0.121E+03 0.112E+03 0.266E+00 0.296E+01 0.384E+01 -.151E-03 -.309E-04 -.396E-04
+ -.109E+03 -.531E+02 -.101E+03 0.113E+03 0.510E+02 0.104E+03 -.405E+01 0.204E+01 -.316E+01 -.863E-04 0.653E-04 0.526E-04
+ -.694E+02 -.115E+03 -.139E+03 0.647E+02 0.116E+03 0.142E+03 0.475E+01 -.301E+00 -.292E+01 0.214E-04 0.242E-04 -.313E-04
+ -----------------------------------------------------------------------------------------------
+ 0.252E+01 0.291E+01 0.299E+01 -.355E-11 -.668E-11 -.350E-11 -.253E+01 -.292E+01 -.300E+01 0.402E-02 0.448E-02 0.436E-02
+
+
+ POSITION TOTAL-FORCE (eV/Angst)
+ -----------------------------------------------------------------------------------
+ 1.20287 -0.60143 -0.60143 0.058787 0.061499 0.038807
+ 1.20287 1.20287 -2.40573 0.060577 0.037970 0.060973
+ 1.20287 3.00717 -4.21003 0.047248 0.054088 0.053954
+ 3.00717 -2.40573 -0.60143 0.054740 0.054457 0.054952
+ 3.00717 -0.60143 -2.40573 0.037730 0.060658 0.060381
+ 3.00717 1.20287 -4.21003 0.055293 0.054853 0.054510
+ 4.81147 -4.21003 -0.60143 0.054839 0.053016 0.055754
+ 4.81147 -2.40573 -2.40573 0.053832 0.053996 0.047568
+ 4.81147 -0.60143 -4.21003 0.054554 0.048576 0.052429
+ 1.20287 1.20287 1.20287 -0.067831 -0.053066 -0.036949
+ 1.20287 3.00717 -0.60143 -0.066710 -0.036427 -0.052060
+ 1.20287 4.81147 -2.40573 -0.033209 -0.035836 -0.036425
+ 3.00717 -0.60143 1.20287 -0.051179 -0.068836 -0.036031
+ 3.00717 1.20287 -0.60143 -0.059316 -0.061305 -0.061267
+ 3.00717 3.00717 -2.40573 -0.050406 -0.035022 -0.068242
+ 4.81147 -2.40573 1.20287 -0.042223 -0.043806 -0.043735
+ 4.81147 -0.60143 -0.60143 -0.035155 -0.069099 -0.052428
+ 4.81147 1.20287 -2.40573 -0.035328 -0.052662 -0.069415
+ 10.18736 4.78216 -0.61563 -0.001963 -0.001580 0.000852
+ 4.79365 2.98537 2.98120 -0.000726 -0.000528 -0.001196
+ 2.99129 2.99304 1.18886 0.001166 0.001498 0.000795
+ 6.59328 8.38102 -0.61310 -0.000842 -0.001469 -0.001367
+ 6.60198 1.18811 2.98923 -0.001107 -0.000767 -0.001038
+ 4.79965 1.18462 1.18881 0.000147 0.002052 0.000438
+ 8.39244 1.17032 4.77722 -0.002988 -0.002993 -0.002690
+ 8.40796 -0.61874 2.98849 -0.002174 -0.001647 -0.001239
+ 6.61084 -0.60849 1.19506 -0.001269 -0.000846 -0.000230
+ 10.18878 1.19230 2.97727 -0.002184 0.000538 -0.001579
+ 4.79315 4.78707 1.18036 -0.000913 -0.002077 -0.001810
+ 3.00242 4.80063 -0.60832 -0.000929 -0.002655 -0.001655
+ 6.59372 2.98491 1.17977 0.000021 -0.000779 -0.000299
+ 4.79940 2.99329 -0.61961 0.000312 0.001086 0.001510
+ 8.41465 2.96624 2.97798 -0.001503 -0.001467 -0.001880
+ 8.40329 1.18332 1.18294 -0.000301 -0.000307 -0.000169
+ 6.60651 1.19567 -0.60872 -0.002207 -0.001077 -0.001598
+ 4.78359 8.38785 1.16827 -0.001258 -0.000165 -0.000687
+ 4.79622 6.59623 -0.62218 -0.000319 -0.000564 -0.001119
+ 3.00247 6.60890 -2.41701 -0.001419 -0.001054 -0.002351
+ 6.59241 6.60633 1.16068 -0.001438 -0.000106 -0.002144
+ 6.60161 4.79432 -0.61761 -0.001221 -0.001514 -0.001495
+ 4.80598 4.80443 -2.41304 -0.001443 -0.000675 -0.000439
+ 8.41432 4.78294 1.15884 -0.000769 -0.001782 -0.001856
+ 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 -0.000000 2.000000
+ -0.461538 0.076923 -0.000000 2.000000
+ -0.384615 0.076923 -0.000000 2.000000
+ -0.307692 0.076923 -0.000000 2.000000
+ -0.230769 0.076923 0.000000 2.000000
+ -0.153846 0.076923 -0.000000 2.000000
+ -0.076923 0.076923 0.000000 2.000000
+ -0.000000 0.153846 -0.000000 2.000000
+ 0.076923 0.153846 0.000000 2.000000
+ 0.153846 0.153846 0.000000 2.000000
+ 0.230769 0.153846 0.000000 2.000000
+ 0.307692 0.153846 0.000000 2.000000
+ 0.384615 0.153846 0.000000 2.000000
+ 0.461538 0.153846 0.000000 2.000000
+ -0.461538 0.153846 0.000000 2.000000
+ -0.384615 0.153846 0.000000 2.000000
+ -0.307692 0.153846 -0.000000 2.000000
+ -0.230769 0.153846 0.000000 2.000000
+ -0.153846 0.153846 -0.000000 2.000000
+ -0.076923 0.153846 -0.000000 2.000000
+ -0.000000 0.230769 0.000000 2.000000
+ 0.076923 0.230769 -0.000000 2.000000
+ 0.153846 0.230769 0.000000 2.000000
+ 0.230769 0.230769 0.000000 2.000000
+ 0.307692 0.230769 0.000000 2.000000
+ 0.384615 0.230769 -0.000000 2.000000
+ 0.461538 0.230769 0.000000 2.000000
+ -0.461538 0.230769 0.000000 2.000000
+ -0.384615 0.230769 -0.000000 2.000000
+ -0.307692 0.230769 0.000000 2.000000
+ -0.230769 0.230769 -0.000000 2.000000
+ -0.153846 0.230769 0.000000 2.000000
+ -0.076923 0.230769 0.000000 2.000000
+ -0.000000 0.307692 0.000000 2.000000
+ 0.076923 0.307692 0.000000 2.000000
+ 0.153846 0.307692 0.000000 2.000000
+ 0.230769 0.307692 0.000000 2.000000
+ 0.307692 0.307692 0.000000 2.000000
+ 0.384615 0.307692 0.000000 2.000000
+ 0.461538 0.307692 0.000000 2.000000
+ -0.461538 0.307692 0.000000 2.000000
+ -0.384615 0.307692 0.000000 2.000000
+ -0.307692 0.307692 0.000000 2.000000
+ -0.230769 0.307692 0.000000 2.000000
+ -0.153846 0.307692 0.000000 2.000000
+ -0.076923 0.307692 0.000000 2.000000
+ -0.000000 0.384615 0.000000 2.000000
+ 0.076923 0.384615 -0.000000 2.000000
+ 0.153846 0.384615 0.000000 2.000000
+ 0.230769 0.384615 -0.000000 2.000000
+ 0.307692 0.384615 0.000000 2.000000
+ 0.384615 0.384615 0.000000 2.000000
+ 0.461538 0.384615 0.000000 2.000000
+ -0.461538 0.384615 0.000000 2.000000
+ -0.384615 0.384615 0.000000 2.000000
+ -0.307692 0.384615 0.000000 2.000000
+ -0.230769 0.384615 -0.000000 2.000000
+ -0.153846 0.384615 0.000000 2.000000
+ -0.076923 0.384615 -0.000000 2.000000
+ -0.000000 0.461538 0.000000 2.000000
+ 0.076923 0.461538 0.000000 2.000000
+ 0.153846 0.461538 0.000000 2.000000
+ 0.230769 0.461538 0.000000 2.000000
+ 0.307692 0.461538 0.000000 2.000000
+ 0.384615 0.461538 0.000000 2.000000
+ 0.461538 0.461538 0.000000 2.000000
+ -0.461538 0.461538 -0.000000 2.000000
+ -0.384615 0.461538 0.000000 2.000000
+ -0.307692 0.461538 0.000000 2.000000
+ -0.230769 0.461538 0.000000 2.000000
+ -0.153846 0.461538 -0.000000 2.000000
+ -0.076923 0.461538 0.000000 2.000000
+
+ Following cartesian coordinates:
+ Coordinates Weight
+ 0.000000 0.000000 0.000000 1.000000
+ 0.009474 -0.004737 -0.004737 2.000000
+ 0.018948 -0.009474 -0.009474 2.000000
+ 0.028422 -0.014211 -0.014211 2.000000
+ 0.037896 -0.018948 -0.018948 2.000000
+ 0.047370 -0.023685 -0.023685 2.000000
+ 0.056844 -0.028422 -0.028422 2.000000
+ 0.004737 0.004737 -0.009474 2.000000
+ 0.014211 0.000000 -0.014211 2.000000
+ 0.023685 -0.004737 -0.018948 2.000000
+ 0.033159 -0.009474 -0.023685 2.000000
+ 0.042633 -0.014211 -0.028422 2.000000
+ 0.052107 -0.018948 -0.033159 2.000000
+ 0.061581 -0.023685 -0.037896 2.000000
+ -0.052107 0.033159 0.018948 2.000000
+ -0.042633 0.028422 0.014211 2.000000
+ -0.033159 0.023685 0.009474 2.000000
+ -0.023685 0.018948 0.004737 2.000000
+ -0.014211 0.014211 0.000000 2.000000
+ -0.004737 0.009474 -0.004737 2.000000
+ 0.009474 0.009474 -0.018948 2.000000
+ 0.018948 0.004737 -0.023685 2.000000
+ 0.028422 0.000000 -0.028422 2.000000
+ 0.037896 -0.004737 -0.033159 2.000000
+ 0.047370 -0.009474 -0.037896 2.000000
+ 0.056844 -0.014211 -0.042633 2.000000
+ 0.066318 -0.018948 -0.047370 2.000000
+ -0.047370 0.037896 0.009474 2.000000
+ -0.037896 0.033159 0.004737 2.000000
+ -0.028422 0.028422 -0.000000 2.000000
+ -0.018948 0.023685 -0.004737 2.000000
+ -0.009474 0.018948 -0.009474 2.000000
+ 0.000000 0.014211 -0.014211 2.000000
+ 0.014211 0.014211 -0.028422 2.000000
+ 0.023685 0.009474 -0.033159 2.000000
+ 0.033159 0.004737 -0.037896 2.000000
+ 0.042633 0.000000 -0.042633 2.000000
+ 0.052107 -0.004737 -0.047370 2.000000
+ 0.061581 -0.009474 -0.052107 2.000000
+ 0.071055 -0.014211 -0.056844 2.000000
+ -0.042633 0.042633 0.000000 2.000000
+ -0.033159 0.037896 -0.004737 2.000000
+ -0.023685 0.033159 -0.009474 2.000000
+ -0.014211 0.028422 -0.014211 2.000000
+ -0.004737 0.023685 -0.018948 2.000000
+ 0.004737 0.018948 -0.023685 2.000000
+ 0.018948 0.018948 -0.037896 2.000000
+ 0.028422 0.014211 -0.042633 2.000000
+ 0.037896 0.009474 -0.047370 2.000000
+ 0.047370 0.004737 -0.052107 2.000000
+ 0.056844 0.000000 -0.056844 2.000000
+ 0.066318 -0.004737 -0.061581 2.000000
+ 0.075792 -0.009474 -0.066318 2.000000
+ -0.037896 0.047370 -0.009474 2.000000
+ -0.028422 0.042633 -0.014211 2.000000
+ -0.018948 0.037896 -0.018948 2.000000
+ -0.009474 0.033159 -0.023685 2.000000
+ -0.000000 0.028422 -0.028422 2.000000
+ 0.009474 0.023685 -0.033159 2.000000
+ 0.023685 0.023685 -0.047370 2.000000
+ 0.033159 0.018948 -0.052107 2.000000
+ 0.042633 0.014211 -0.056844 2.000000
+ 0.052107 0.009474 -0.061581 2.000000
+ 0.061581 0.004737 -0.066318 2.000000
+ 0.071055 0.000000 -0.071055 2.000000
+ 0.080529 -0.004737 -0.075792 2.000000
+ -0.033159 0.052107 -0.018948 2.000000
+ -0.023685 0.047370 -0.023685 2.000000
+ -0.014211 0.042633 -0.028422 2.000000
+ -0.004737 0.037896 -0.033159 2.000000
+ 0.004737 0.033159 -0.037896 2.000000
+ 0.014211 0.028422 -0.042633 2.000000
+ 0.028422 0.028422 -0.056844 2.000000
+ 0.037896 0.023685 -0.061581 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= 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
+ 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
+
+
+
+ k-points in units of 2pi/SCALE and weight: K-Point Grid Created by Matt Darby on 30
+ 0.00000000 0.00000000 0.00000000 0.006
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+ 0.03789617 -0.01894809 -0.01894809 0.012
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+ 0.05210724 -0.01894809 -0.03315915 0.012
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+ 0.00947404 0.03789617 -0.04737022 0.012
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+
+ k-points in reciprocal lattice and weights: K-Point Grid Created by Matt Darby on 30
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+
+ position of ions in fractional coordinates (direct lattice)
+ 0.22222222 0.11111111 0.00000000
+ 0.22222222 0.44444444 0.00000000
+ 0.22222222 0.77777778 0.00000000
+ 0.55555556 0.11111111 0.00000000
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+ 0.43752307 0.54535542 0.51079327
+
+ position of ions in cartesian coordinates (Angst):
+ 1.20286667 -0.60143333 -0.60143333
+ 1.20286667 1.20286667 -2.40573333
+ 1.20286667 3.00716667 -4.21003333
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+ 4.81146667 -0.60143333 -4.21003333
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+ 3.00716667 1.20286667 -0.60143333
+ 3.00716667 3.00716667 -2.40573333
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+ 4.81146667 -0.60143333 -0.60143333
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+ 4.77322384 2.98182250 2.99886598
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+ 8.42272601 -0.60159675 2.98922220
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+ 6.61741430 3.00973439 -2.41061910
+ 6.60986283 4.82171437 3.01943127
+ 7.77499971 5.99041681 2.45477670
+
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ 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 : 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 3.5521: real time 3.5531
+ SETDIJ: cpu time 0.0098: real time 0.0098
+ EDDIAG: cpu time 18.5521: real time 18.5833
+ RMM-DIIS: cpu time 30.9801: real time 31.0725
+ ORTHCH: cpu time 2.8219: real time 2.8326
+ DOS: cpu time 0.0140: real time 0.0140
+ --------------------------------------------
+ LOOP: cpu time 55.9320: real time 56.0711
+
+ eigenvalue-minimisations : 29650
+ total energy-change (2. order) :-0.6053597E-07 (-0.1996265E-07)
+ number of electron 493.9999956 magnetization
+ augmentation part 320.2155044 magnetization
+
+ DIPCOR: dipole corrections for dipol
+ direction 3 min pos 176,
+ dipolmoment 0.016669 0.016669 0.016669 electrons x Angstroem
+ Tr[quadrupol] -4780.144715
+
+ energy correction for charged system 0.000000 eV
+ dipol+quadrupol energy correction -0.000081 eV
+ added-field ion interaction 0.141911 eV (added to PSCEN)
+
+
+ free energy = -0.658031452339E+02 energy without entropy= -0.657958302503E+02
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+ average (electrostatic) potential at core
+ the test charge radii are 1.0053 1.1806 0.5201
+ (the norm of the test charge is 1.0000)
+ 1 -43.2119 2 -43.2107 3 -43.2155 4 -43.2035 5 -43.2108
+ 6 -43.2011 7 -43.2035 8 -43.2157 9 -43.2155 10 -43.4918
+ 11 -43.4891 12 -43.4998 13 -43.4916 14 -43.4936 15 -43.4896
+ 16 -43.4943 17 -43.4889 18 -43.4896 19 -43.1845 20 -43.4391
+ 21 -43.4925 22 -43.1849 23 -43.4858 24 -43.4925 25 -43.1851
+ 26 -43.4855 27 -43.5053 28 -43.1309 29 -43.3901 30 -43.5035
+ 31 -43.3902 32 -43.4927 33 -43.1311 34 -43.4756 35 -43.5035
+ 36 -43.1759 37 -43.4671 38 -43.5239 39 -43.2899 40 -43.4609
+ 41 -43.4933 42 -43.2882 43 -43.4669 44 -43.4931 45 -54.2740
+ 46 -37.1844
+
+
+
+ E-fermi : 0.0635 XC(G=0): -8.6082 alpha+bet : -5.6238
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ soft charge-density along one line, spin component 1
+ 0 1 2 3 4 5 6 7 8 9
+ total charge-density along one line
+
+ pseudopotential strength for first ion, spin component: 1
+ -9.023 0.013 -0.015 0.013 -0.000 0.911 -0.006 0.007
+ 0.013 -9.023 0.008 0.012 -0.014 -0.006 0.911 -0.004
+ -0.015 0.008 -9.012 0.008 0.000 0.007 -0.004 0.906
+ 0.013 0.012 0.008 -9.023 0.014 -0.006 -0.006 -0.004
+ -0.000 -0.014 0.000 0.014 -9.012 0.000 0.007 -0.000
+ 0.911 -0.006 0.007 -0.006 0.000 1.153 0.003 -0.003
+ -0.006 0.911 -0.004 -0.006 0.007 0.003 1.153 0.002
+ 0.007 -0.004 0.906 -0.004 -0.000 -0.003 0.002 1.155
+ -0.006 -0.006 -0.004 0.911 -0.007 0.003 0.003 0.002
+ 0.000 0.007 -0.000 -0.007 0.906 -0.000 -0.003 0.000
+ -0.004 -0.004 0.000 -0.004 0.000 0.001 0.001 -0.000
+ 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
+ -0.004 -0.003 0.003 0.000 0.005 0.003 0.002 -0.002
+ 0.000 -0.004 -0.005 -0.004 0.000 -0.000 0.003 0.003
+ -0.004 0.000 0.003 -0.003 -0.005 0.003 -0.000 -0.002
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+------------------------ aborting loop because EDIFF is reached ----------------------------------------
+
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+ CHARGE: cpu time 4.1895: real time 4.1914
+ FORLOC: cpu time 0.0200: real time 0.0200
+ FORNL : cpu time 23.7749: real time 23.8039
+ STRESS: cpu time 71.3976: real time 71.5000
+ FORCOR: cpu time 3.3218: real time 3.3461
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+ OFIELD: cpu time 0.0001: real time 0.0001
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+ FORCE on cell =-STRESS in cart. coord. units (eV):
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+ --------------------------------------------------------------------------------------
+ Alpha Z 2776.92502 2776.92502 2776.92502
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+ Kinetic 3588.14498 3588.13226 3589.71392 8.17783 10.98326 10.92662
+ Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ -------------------------------------------------------------------------------------
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+
+
+ VOLUME and BASIS-vectors are now :
+ -----------------------------------------------------------------------------
+ energy-cutoff : 400.00
+ volume of cell : 930.40
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+ length of vectors
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+
+
+ FORCES acting on ions
+ electron-ion (+dipol) ewald-force non-local-force convergence-correction
+ -----------------------------------------------------------------------------------------------
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+ -----------------------------------------------------------------------------------------------
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+
+
+ POSITION TOTAL-FORCE (eV/Angst)
+ -----------------------------------------------------------------------------------
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+ 1.20287 1.20287 -2.40573 0.069014 0.040583 0.061341
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+ 8.43837 4.81828 1.16813 -0.002170 -0.000318 -0.001873
+ 8.39466 3.00770 -0.61173 0.002160 0.001562 0.002030
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+ 6.59613 4.80338 2.99576 -0.000733 -0.002234 -0.001335
+ 7.74940 5.95882 2.40145 0.000480 -0.001626 0.007600
+ -----------------------------------------------------------------------------------
+ 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):