./iterations/neb0_image09_iter31_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status: runningvasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 05:53:05 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density 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 O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom 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 = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-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 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (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: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.305 0.090 0.610- 55 1.62 45 1.63 78 1.64 35 1.64 4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.341 0.352 0.537- 39 1.64 43 1.64 35 1.65 41 1.67 8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.318 0.599 0.615- 94 1.61 39 1.62 51 1.64 99 1.64 11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.339 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 1.63 15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.812 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.832 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.814 0.658 0.653- 97 1.64 92 1.64 82 1.66 62 1.68 25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.834 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.964 0.389 0.650- 98 1.62 70 1.63 62 1.68 47 1.68 30 0.544 0.218 0.653- 95 1.61 78 1.62 96 1.65 76 1.67 31 0.624 0.485 0.722- 95 1.64 101 1.64 92 1.66 100 1.67 32 0.065 0.019 0.104- 102 1.00 11 1.61 33 0.075 0.032 0.439- 12 1.62 1 1.63 34 0.295 0.244 0.269- 2 1.63 6 1.63 35 0.307 0.190 0.553- 3 1.64 7 1.65 36 0.148 0.272 0.108- 103 0.97 4 1.67 37 0.150 0.280 0.415- 1 1.62 5 1.62 38 0.412 0.493 0.268- 9 1.62 6 1.63 39 0.354 0.443 0.596- 10 1.62 7 1.64 40 0.459 0.312 0.184- 6 1.63 18 1.63 41 0.442 0.378 0.481- 19 1.62 7 1.67 42 0.216 0.439 0.195- 6 1.63 4 1.63 43 0.192 0.406 0.515- 5 1.60 7 1.64 44 0.261 0.074 0.357- 1 1.63 2 1.63 45 0.151 0.075 0.637- 111 0.98 3 1.63 46 0.008 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.232 0.658- 17 1.65 29 1.68 48 0.044 0.524 0.110- 104 1.00 4 1.61 49 0.065 0.531 0.432- 5 1.63 8 1.63 50 0.302 0.746 0.269- 9 1.63 13 1.63 51 0.375 0.689 0.560- 14 1.61 10 1.64 52 0.159 0.766 0.107- 105 0.97 11 1.67 53 0.138 0.782 0.412- 12 1.62 8 1.62 54 0.415 0.996 0.269- 2 1.63 13 1.63 55 0.372 0.944 0.592- 3 1.62 14 1.63 56 0.470 0.813 0.186- 13 1.63 25 1.63 57 0.433 0.874 0.484- 14 1.61 26 1.62 58 0.227 0.938 0.192- 13 1.62 11 1.63 59 0.181 0.868 0.520- 12 1.63 14 1.63 60 0.271 0.581 0.359- 8 1.63 9 1.63 61 0.022 0.646 0.327- 23 1.62 8 1.62 62 0.932 0.545 0.677- 29 1.68 24 1.68 63 0.552 0.991 0.105- 106 1.00 25 1.61 64 0.569 0.084 0.442- 26 1.62 15 1.63 65 0.811 0.198 0.257- 16 1.62 20 1.62 66 0.781 0.200 0.556- 21 1.64 17 1.64 67 0.644 0.240 0.109- 107 0.97 18 1.67 68 0.652 0.328 0.410- 15 1.63 19 1.63 69 0.873 0.448 0.284- 23 1.62 20 1.62 70 0.914 0.430 0.586- 21 1.61 29 1.63 71 0.969 0.333 0.186- 20 1.62 4 1.62 72 0.940 0.330 0.487- 21 1.57 5 1.63 73 0.710 0.409 0.195- 20 1.62 18 1.63 74 0.700 0.437 0.515- 21 1.60 19 1.63 75 0.752 0.101 0.360- 15 1.62 16 1.62 76 0.668 0.098 0.652- 17 1.65 30 1.67 77 0.502 0.189 0.338- 15 1.62 2 1.62 78 0.395 0.148 0.663- 30 1.62 3 1.64 79 0.548 0.492 0.106- 108 1.00 18 1.61 80 0.582 0.582 0.438- 19 1.62 22 1.62 81 0.820 0.699 0.252- 23 1.62 27 1.63 82 0.823 0.719 0.587- 28 1.66 24 1.66 83 0.648 0.739 0.108- 109 0.97 25 1.66 84 0.642 0.834 0.411- 26 1.62 22 1.62 85 0.883 0.948 0.282- 16 1.62 27 1.63 86 0.885 0.979 0.594- 17 1.66 28 1.72 87 0.979 0.838 0.183- 27 1.62 11 1.62 88 0.930 0.832 0.486- 12 1.63 28 1.69 89 0.720 0.913 0.192- 27 1.62 25 1.63 90 0.687 0.909 0.520- 28 1.64 26 1.66 91 0.770 0.625 0.360- 22 1.61 23 1.62 92 0.671 0.573 0.665- 24 1.64 31 1.66 93 0.514 0.685 0.335- 22 1.62 9 1.62 94 0.399 0.618 0.674- 117 0.98 10 1.61 95 0.560 0.337 0.700- 30 1.61 31 1.64 96 0.544 0.277 0.588- 110 0.98 30 1.65 97 0.832 0.782 0.699- 112 0.97 24 1.64 98 0.121 0.365 0.672- 113 0.98 29 1.62 99 0.159 0.651 0.622- 114 0.98 10 1.64 100 0.758 0.434 0.761- 115 0.97 31 1.67 101 0.526 0.571 0.766- 116 0.96 31 1.64 102 0.097 0.116 0.108- 32 1.00 103 0.193 0.301 0.073- 36 0.97 104 0.090 0.616 0.110- 48 1.00 105 0.204 0.792 0.071- 52 0.97 106 0.586 0.087 0.109- 63 1.00 107 0.683 0.268 0.072- 67 0.97 108 0.586 0.587 0.109- 79 1.00 109 0.688 0.765 0.071- 83 0.97 110 0.614 0.233 0.563- 96 0.98 111 0.081 0.018 0.618- 45 0.98 112 0.770 0.860 0.696- 97 0.97 113 0.146 0.268 0.673- 98 0.98 114 0.106 0.618 0.655- 99 0.98 115 0.829 0.502 0.766- 100 0.97 116 0.551 0.558 0.805- 101 0.96 117 0.372 0.684 0.704- 94 0.98 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) 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 simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.121791400 0.131523800 0.386294000 0.367460550 0.125422350 0.307429740 0.304560660 0.089730490 0.609567100 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.341145180 0.351615820 0.537480470 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.318035650 0.598968560 0.614832300 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.339402020 0.841512790 0.538634400 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.811945370 0.122401570 0.616819150 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831681960 0.353871690 0.536248340 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.814347300 0.657602110 0.653139880 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834492330 0.856154120 0.545352850 0.964309880 0.388981330 0.650494040 0.544100410 0.217784880 0.653322470 0.623572620 0.484684210 0.721983320 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.307361370 0.189592070 0.553156410 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.354131600 0.442694280 0.596006370 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191566210 0.405991050 0.514739650 0.260968990 0.073721060 0.356579720 0.151114170 0.075466950 0.636774660 0.007642540 0.148162020 0.336411780 0.895585690 0.231827570 0.657746180 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.374607830 0.688563350 0.560442240 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.371850310 0.943574940 0.591999050 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180594890 0.867727680 0.519811400 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.932137530 0.545311190 0.677200730 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.781090180 0.200337050 0.555883470 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914272770 0.430341820 0.586312070 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699708150 0.437342740 0.514796990 0.752439570 0.100971920 0.360115750 0.667514630 0.098365990 0.651942390 0.501895550 0.189427200 0.338209490 0.394784160 0.147544500 0.663339030 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.823391930 0.718969980 0.586988670 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.884975630 0.978785230 0.593530450 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.687277850 0.908838930 0.519570280 0.769855280 0.625497020 0.360065400 0.671189080 0.573315340 0.664615220 0.513820880 0.684917630 0.334504850 0.399267970 0.618317750 0.674250010 0.560453200 0.337497820 0.700489120 0.544341520 0.277495590 0.587550260 0.831793550 0.782499190 0.699428040 0.121037370 0.365100920 0.671862460 0.158610990 0.650778490 0.621727440 0.758150220 0.433556100 0.760743310 0.525600960 0.571144970 0.766237310 0.096791500 0.115537260 0.107740110 0.193364540 0.301292740 0.073019520 0.089579700 0.615576420 0.110035070 0.203678490 0.791602890 0.071338170 0.585996230 0.087408040 0.108517420 0.682739690 0.267541050 0.072060390 0.586266540 0.587110340 0.108789430 0.688228400 0.765275110 0.071383700 0.613667050 0.232936110 0.563393650 0.081365760 0.018392770 0.618378520 0.770353350 0.860327030 0.695522000 0.145943200 0.267531800 0.672664210 0.106228460 0.617799380 0.654642420 0.829252090 0.502372100 0.766459320 0.550857270 0.557953180 0.805424150 0.371750020 0.684258310 0.703544230 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000 Length of vectors 0.051311944 0.051311944 0.042684551 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.500000 0.500000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.051312 0.000000 0.000000 1.000000 0.000000 0.051312 0.000000 1.000000 0.051312 0.051312 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339 number of dos NEDOS = 301 number of ions NIONS = 117 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 276480 max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355 dimension x,y,z NGX = 48 NGY = 48 NGZ = 120 dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240 support grid NGXF= 96 NGYF= 96 NGZF= 240 ions per type = 31 70 16 NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal 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 Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 15.89 15.89 38.20*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 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 = -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 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 = 0.5000 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 = 0.13E+47 mass= -0.217E-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 = 28.09 16.00 1.00 Ionic Valenz ZVAL = 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 560.0000 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 = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 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 = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.74E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 19.01 128.30 Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530 Thomas-Fermi vector in A = 2.167957 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of 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), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 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 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 (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time 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 LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after 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 59 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 = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2224.50 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.05131194 0.00000000 0.00000000 0.250 0.00000000 0.05131194 0.00000000 0.250 0.05131194 0.05131194 0.00000000 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.50000000 0.50000000 0.00000000 0.250 position of ions in fractional coordinates (direct lattice) 0.12179140 0.13152380 0.38629400 0.36746055 0.12542235 0.30742974 0.30456066 0.08973049 0.60956710 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34114518 0.35161582 0.53748047 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31803565 0.59896856 0.61483230 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33940202 0.84151279 0.53863440 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81194537 0.12240157 0.61681915 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83168196 0.35387169 0.53624834 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81434730 0.65760211 0.65313988 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83449233 0.85615412 0.54535285 0.96430988 0.38898133 0.65049404 0.54410041 0.21778488 0.65332247 0.62357262 0.48468421 0.72198332 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30736137 0.18959207 0.55315641 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35413160 0.44269428 0.59600637 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19156621 0.40599105 0.51473965 0.26096899 0.07372106 0.35657972 0.15111417 0.07546695 0.63677466 0.00764254 0.14816202 0.33641178 0.89558569 0.23182757 0.65774618 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37460783 0.68856335 0.56044224 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37185031 0.94357494 0.59199905 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18059489 0.86772768 0.51981140 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93213753 0.54531119 0.67720073 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78109018 0.20033705 0.55588347 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91427277 0.43034182 0.58631207 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69970815 0.43734274 0.51479699 0.75243957 0.10097192 0.36011575 0.66751463 0.09836599 0.65194239 0.50189555 0.18942720 0.33820949 0.39478416 0.14754450 0.66333903 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82339193 0.71896998 0.58698867 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88497563 0.97878523 0.59353045 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68727785 0.90883893 0.51957028 0.76985528 0.62549702 0.36006540 0.67118908 0.57331534 0.66461522 0.51382088 0.68491763 0.33450485 0.39926797 0.61831775 0.67425001 0.56045320 0.33749782 0.70048912 0.54434152 0.27749559 0.58755026 0.83179355 0.78249919 0.69942804 0.12103737 0.36510092 0.67186246 0.15861099 0.65077849 0.62172744 0.75815022 0.43355610 0.76074331 0.52560096 0.57114497 0.76623731 0.09679150 0.11553726 0.10774011 0.19336454 0.30129274 0.07301952 0.08957970 0.61557642 0.11003507 0.20367849 0.79160289 0.07133817 0.58599623 0.08740804 0.10851742 0.68273969 0.26754105 0.07206039 0.58626654 0.58711034 0.10878943 0.68822840 0.76527511 0.07138370 0.61366705 0.23293611 0.56339365 0.08136576 0.01839277 0.61837852 0.77035335 0.86032703 0.69552200 0.14594320 0.26753180 0.67266421 0.10622846 0.61779938 0.65464242 0.82925209 0.50237210 0.76645932 0.55085727 0.55795318 0.80542415 0.37175002 0.68425831 0.70354423 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.96773653 0.87436261 14.28074296 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.32422780 3.42625707 12.59192046 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.09904115 5.83654132 14.40409438 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30724189 8.19996991 12.61895436 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.91185551 1.19272007 14.45064166 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10417516 3.44823899 12.56305451 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.93526068 6.40788539 15.30155210 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.13156030 8.34263971 12.77635206 9.39654405 3.79035855 15.23956621 5.30188851 2.12216556 15.30582976 6.07629115 4.72291804 16.91439419 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.99502754 1.84744580 12.95917136 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.45077163 4.31375473 13.96304651 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86668245 3.95610671 12.05915580 2.54296535 0.71836160 8.35383557 1.47250483 0.73537411 14.91815297 0.07447136 1.44373813 7.88134753 8.72687355 2.25900203 15.40946703 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.65029857 6.70958162 13.12986146 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62342841 9.19449616 13.86916430 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.75977440 8.45541619 12.17797514 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.08304638 5.31368673 15.86524200 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.61119266 1.95214832 13.02306005 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.90896644 4.19338840 13.73593156 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81818012 4.26160761 12.06049915 7.33201195 0.98390270 8.43667655 6.50447616 0.95850968 15.27349769 4.89063085 1.84583925 7.92346370 3.84690319 1.43772082 15.54049453 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.02339445 7.00587356 13.75178272 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.62348573 9.53759649 13.90504145 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69705530 8.85601736 12.17232626 7.50171620 6.09504312 8.43549697 6.54028118 5.58656813 15.57039270 5.00683508 6.67405656 7.83667258 3.89059487 6.02508602 15.79611347 5.46123533 3.28868676 16.41083495 5.30423796 2.70400583 13.76493948 8.10526253 7.62492251 16.38597630 1.17942687 3.55766020 15.74017872 1.54555624 6.34139386 14.56563151 7.38765835 4.22470938 17.82245083 5.12162395 5.56541935 17.95116250 0.94316735 1.12583203 2.52410082 1.88420595 2.93589287 1.71067795 0.87289326 5.99837362 2.57786641 1.98470838 7.71363187 1.67128782 5.71013478 0.85173191 2.54231139 6.65283402 2.60700560 1.68820776 5.71276877 5.72099103 2.54868395 6.70631776 7.45708556 1.67235448 5.97976811 2.26980400 13.19900615 0.79285400 0.17922504 14.48717409 7.50656956 8.38330188 16.29446685 1.42211724 2.60691547 15.75896186 1.03512411 6.02003485 15.33675313 8.08049773 4.89527450 17.95636368 5.36772951 5.43687433 18.86921925 3.62245115 6.66763194 16.48240909 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426151. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12085. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1352 Maximum index for augmentation-charges 1353 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4236264E+04 (-0.2386276E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.29620621 -Hartree energ DENC = -76258.60017427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.89275184 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01359625 eigenvalues EBANDS = -1930.39821943 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.26407701 eV energy without entropy = 4236.25048076 energy(sigma->0) = 4236.25954493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4662728E+04 (-0.4562364E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.29620621 -Hartree energ DENC = -76258.60017427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.89275184 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01161382 eigenvalues EBANDS = -6593.12410669 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.46379268 eV energy without entropy = -426.47540651 energy(sigma->0) = -426.46766396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5163659E+03 (-0.5141640E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.29620621 -Hartree energ DENC = -76258.60017427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.89275184 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.16632661 eigenvalues EBANDS = -7109.64469404 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.82966724 eV energy without entropy = -942.99599386 energy(sigma->0) = -942.88510945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1238297E+02 (-0.1233746E+02) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.29620621 -Hartree energ DENC = -76258.60017427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.89275184 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.17231488 eigenvalues EBANDS = -7122.03365328 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.21263822 eV energy without entropy = -955.38495310 energy(sigma->0) = -955.27007651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4078895E+00 (-0.4073531E+00) number of electron 560.0000420 magnetization augmentation part 51.8796245 magnetization Broyden mixing: rms(total) = 0.81247E+01 rms(broyden)= 0.81191E+01 rms(prec ) = 0.84375E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.29620621 -Hartree energ DENC = -76258.60017427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.89275184 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.17178172 eigenvalues EBANDS = -7122.44100962 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.62052772 eV energy without entropy = -955.79230943 energy(sigma->0) = -955.67778829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.1079547E+03 (-0.4713310E+02) number of electron 560.0000348 magnetization augmentation part 42.2400258 magnetization Broyden mixing: rms(total) = 0.37646E+01 rms(broyden)= 0.37622E+01 rms(prec ) = 0.37983E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1328 1.1328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.29620621 -Hartree energ DENC = -77585.86916981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.73876777 PAW double counting = 45895.97404602 -45499.33763517 entropy T*S EENTRO = 0.07160283 eigenvalues EBANDS = -5747.25677272 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.66578387 eV energy without entropy = -847.73738670 energy(sigma->0) = -847.68965148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.6287248E+00 (-0.1474376E+01) number of electron 560.0000346 magnetization augmentation part 41.5575919 magnetization Broyden mixing: rms(total) = 0.14820E+01 rms(broyden)= 0.14818E+01 rms(prec ) = 0.15123E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2862 1.2770 1.2955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.29620621 -Hartree energ DENC = -77804.50845139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.87240003 PAW double counting = 65487.74985669 -65090.78800001 entropy T*S EENTRO = 0.11307385 eigenvalues EBANDS = -5539.48931545 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.03705907 eV energy without entropy = -847.15013292 energy(sigma->0) = -847.07475035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.3192852E+00 (-0.2032234E+00) number of electron 560.0000351 magnetization augmentation part 41.7733049 magnetization Broyden mixing: rms(total) = 0.60625E+00 rms(broyden)= 0.60616E+00 rms(prec ) = 0.62544E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4810 1.0709 1.0709 2.3012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.29620621 -Hartree energ DENC = -77919.79024690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.94265100 PAW double counting = 75925.61954998 -75528.67827211 entropy T*S EENTRO = 0.04770556 eigenvalues EBANDS = -5427.87253862 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.71777391 eV energy without entropy = -846.76547947 energy(sigma->0) = -846.73367576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3282 total energy-change (2. order) : 0.9538577E-01 (-0.7346294E-01) number of electron 560.0000350 magnetization augmentation part 41.7050484 magnetization Broyden mixing: rms(total) = 0.14263E+00 rms(broyden)= 0.14244E+00 rms(prec ) = 0.15718E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3958 2.4775 1.1343 1.1343 0.8368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.29620621 -Hartree energ DENC = -78037.02113185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.97133702 PAW double counting = 82718.84990194 -82322.45759131 entropy T*S EENTRO = 0.04944817 eigenvalues EBANDS = -5315.02772931 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.62238813 eV energy without entropy = -846.67183631 energy(sigma->0) = -846.63887086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) : 0.1211700E-01 (-0.1584738E-01) number of electron 560.0000350 magnetization augmentation part 41.6683867 magnetization Broyden mixing: rms(total) = 0.13226E+00 rms(broyden)= 0.13177E+00 rms(prec ) = 0.14661E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2235 2.5034 1.2273 1.0880 0.7405 0.5583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.29620621 -Hartree energ DENC = -78069.10656584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.09137991 PAW double counting = 83234.27226720 -82837.91396563 entropy T*S EENTRO = 0.07425700 eigenvalues EBANDS = -5284.04102097 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.61027114 eV energy without entropy = -846.68452813 energy(sigma->0) = -846.63502347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3651 total energy-change (2. order) : 0.2323709E-01 (-0.3066300E-02) number of electron 560.0000350 magnetization augmentation part 41.6652108 magnetization Broyden mixing: rms(total) = 0.95327E-01 rms(broyden)= 0.94696E-01 rms(prec ) = 0.11276E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2311 2.5227 1.5803 1.0122 0.9623 0.9623 0.3470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.29620621 -Hartree energ DENC = -78077.83904044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.23026597 PAW double counting = 83138.15539841 -82741.76397710 entropy T*S EENTRO = 0.10717414 eigenvalues EBANDS = -5275.49023221 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58703404 eV energy without entropy = -846.69420818 energy(sigma->0) = -846.62275875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 4083 total energy-change (2. order) : 0.2097048E-01 (-0.4158843E-02) number of electron 560.0000350 magnetization augmentation part 41.6683340 magnetization Broyden mixing: rms(total) = 0.97215E-01 rms(broyden)= 0.96641E-01 rms(prec ) = 0.11161E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0990 2.5449 1.5998 1.0216 0.9247 0.9247 0.3857 0.2915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.29620621 -Hartree energ DENC = -78086.48956297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.36847894 PAW double counting = 82855.22181794 -82458.76415693 entropy T*S EENTRO = 0.12730049 eigenvalues EBANDS = -5267.04331823 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56606356 eV energy without entropy = -846.69336405 energy(sigma->0) = -846.60849706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.9548666E-02 (-0.7835387E-02) number of electron 560.0000349 magnetization augmentation part 41.6658927 magnetization Broyden mixing: rms(total) = 0.45631E-01 rms(broyden)= 0.45117E-01 rms(prec ) = 0.57023E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0952 2.5552 1.7055 1.0558 1.0558 1.0350 0.6007 0.4459 0.3076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.29620621 -Hartree energ DENC = -78095.16077656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.45746352 PAW double counting = 82814.18412322 -82417.70951567 entropy T*S EENTRO = 0.13529872 eigenvalues EBANDS = -5258.47648532 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55651489 eV energy without entropy = -846.69181361 energy(sigma->0) = -846.60161446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.4859376E-02 (-0.1595709E-02) number of electron 560.0000349 magnetization augmentation part 41.6689200 magnetization Broyden mixing: rms(total) = 0.38537E-01 rms(broyden)= 0.38386E-01 rms(prec ) = 0.49153E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0677 2.5798 1.5515 1.1836 1.1836 1.0744 0.6828 0.6828 0.3744 0.2965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.29620621 -Hartree energ DENC = -78106.21832005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54761410 PAW double counting = 82650.45954843 -82253.94123614 entropy T*S EENTRO = 0.13868662 eigenvalues EBANDS = -5247.55132567 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55165552 eV energy without entropy = -846.69034214 energy(sigma->0) = -846.59788439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3669 total energy-change (2. order) : 0.1530684E-03 (-0.2949381E-02) number of electron 560.0000350 magnetization augmentation part 41.6668489 magnetization Broyden mixing: rms(total) = 0.34823E-01 rms(broyden)= 0.34575E-01 rms(prec ) = 0.48166E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0883 2.4808 2.4808 1.0306 1.0306 1.0372 1.0372 0.5659 0.5659 0.3563 0.2982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.29620621 -Hartree energ DENC = -78112.88508770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59828424 PAW double counting = 82622.18501375 -82225.65516349 entropy T*S EENTRO = 0.13866760 eigenvalues EBANDS = -5240.94659404 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55150245 eV energy without entropy = -846.69017004 energy(sigma->0) = -846.59772498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3345 total energy-change (2. order) :-0.3136269E-03 (-0.3164529E-02) number of electron 560.0000348 magnetization augmentation part 41.6664460 magnetization Broyden mixing: rms(total) = 0.48806E-01 rms(broyden)= 0.48415E-01 rms(prec ) = 0.64161E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0329 2.5775 2.4238 1.0739 1.0739 1.0346 1.0346 0.6969 0.4522 0.4522 0.3113 0.2314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.29620621 -Hartree energ DENC = -78125.22271350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67272353 PAW double counting = 82449.99188140 -82053.42557811 entropy T*S EENTRO = 0.14464995 eigenvalues EBANDS = -5228.72615654 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55181607 eV energy without entropy = -846.69646602 energy(sigma->0) = -846.60003272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3183380E-02 (-0.1191627E-02) number of electron 560.0000349 magnetization augmentation part 41.6654172 magnetization Broyden mixing: rms(total) = 0.19909E-01 rms(broyden)= 0.19765E-01 rms(prec ) = 0.27252E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0829 2.6067 2.3877 1.4587 1.4587 1.0551 1.0551 0.7551 0.7551 0.4380 0.4380 0.3164 0.2701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.29620621 -Hartree energ DENC = -78129.98736213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69740306 PAW double counting = 82436.40407652 -82039.82922977 entropy T*S EENTRO = 0.14380552 eigenvalues EBANDS = -5223.99070308 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54863269 eV energy without entropy = -846.69243821 energy(sigma->0) = -846.59656787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) :-0.2643853E-02 (-0.5966104E-03) number of electron 560.0000350 magnetization augmentation part 41.6667333 magnetization Broyden mixing: rms(total) = 0.19369E-01 rms(broyden)= 0.19118E-01 rms(prec ) = 0.26107E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0733 2.8048 2.5376 1.3258 1.3258 1.1626 1.1626 0.7454 0.7350 0.7350 0.4105 0.4105 0.3242 0.2738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.29620621 -Hartree energ DENC = -78141.27879987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.72309402 PAW double counting = 82445.20695577 -82048.61934117 entropy T*S EENTRO = 0.14521941 eigenvalues EBANDS = -5212.74178190 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55127655 eV energy without entropy = -846.69649596 energy(sigma->0) = -846.59968302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1764373E-02 (-0.2296647E-03) number of electron 560.0000349 magnetization augmentation part 41.6668431 magnetization Broyden mixing: rms(total) = 0.11898E-01 rms(broyden)= 0.11880E-01 rms(prec ) = 0.15516E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1220 3.2947 2.5988 1.4398 1.4398 1.1858 1.1858 0.7875 0.7875 0.7796 0.7796 0.4163 0.4163 0.3228 0.2730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.29620621 -Hartree energ DENC = -78148.28876587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75133523 PAW double counting = 82432.38377236 -82035.78974368 entropy T*S EENTRO = 0.14722158 eigenvalues EBANDS = -5205.77023775 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55304092 eV energy without entropy = -846.70026250 energy(sigma->0) = -846.60211478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3417 total energy-change (2. order) :-0.3605083E-02 (-0.3243740E-03) number of electron 560.0000349 magnetization augmentation part 41.6650010 magnetization Broyden mixing: rms(total) = 0.18154E-01 rms(broyden)= 0.17989E-01 rms(prec ) = 0.24204E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1763 3.9097 2.6070 1.8564 1.2942 1.2942 1.1100 0.9589 0.9589 0.7564 0.7564 0.6974 0.4248 0.4248 0.3223 0.2726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.29620621 -Hartree energ DENC = -78155.11926589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78002939 PAW double counting = 82417.85311150 -82021.25586466 entropy T*S EENTRO = 0.14846944 eigenvalues EBANDS = -5198.97650297 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55664600 eV energy without entropy = -846.70511544 energy(sigma->0) = -846.60613582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2093953E-02 (-0.1765110E-03) number of electron 560.0000349 magnetization augmentation part 41.6649223 magnetization Broyden mixing: rms(total) = 0.71786E-02 rms(broyden)= 0.71152E-02 rms(prec ) = 0.87213E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2090 4.3336 2.6081 2.2933 1.3675 1.3675 1.0289 1.0289 0.7613 0.7613 0.9027 0.7250 0.7250 0.4233 0.4233 0.3223 0.2726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.29620621 -Hartree energ DENC = -78159.53091136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78385374 PAW double counting = 82451.52387435 -82054.92885791 entropy T*S EENTRO = 0.14830028 eigenvalues EBANDS = -5194.56837626 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55873996 eV energy without entropy = -846.70704024 energy(sigma->0) = -846.60817338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1451577E-02 (-0.3870418E-04) number of electron 560.0000349 magnetization augmentation part 41.6649411 magnetization Broyden mixing: rms(total) = 0.33622E-02 rms(broyden)= 0.33227E-02 rms(prec ) = 0.41692E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2453 4.8931 2.6410 2.3047 1.4846 1.4846 0.8195 0.8195 1.0263 1.0263 1.0027 0.7409 0.7409 0.7433 0.4238 0.4238 0.3223 0.2726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.29620621 -Hartree energ DENC = -78162.10251953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78980196 PAW double counting = 82470.08769668 -82073.49523162 entropy T*S EENTRO = 0.14854961 eigenvalues EBANDS = -5192.00186584 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56019153 eV energy without entropy = -846.70874114 energy(sigma->0) = -846.60970807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1069287E-02 (-0.1373282E-04) number of electron 560.0000349 magnetization augmentation part 41.6648527 magnetization Broyden mixing: rms(total) = 0.28338E-02 rms(broyden)= 0.28286E-02 rms(prec ) = 0.40310E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2924 5.7429 2.6626 2.2289 1.8531 1.2877 1.2877 1.1051 1.1051 0.7699 0.7699 0.8195 0.8195 0.6842 0.6842 0.4237 0.4237 0.3223 0.2726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.29620621 -Hartree energ DENC = -78163.57753274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79054452 PAW double counting = 82475.96601458 -82079.37510931 entropy T*S EENTRO = 0.14854677 eigenvalues EBANDS = -5190.52710185 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56126082 eV energy without entropy = -846.70980759 energy(sigma->0) = -846.61077641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2652 total energy-change (2. order) :-0.6242122E-03 (-0.5630866E-05) number of electron 560.0000349 magnetization augmentation part 41.6648647 magnetization Broyden mixing: rms(total) = 0.30002E-02 rms(broyden)= 0.29978E-02 rms(prec ) = 0.40942E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3249 6.3632 2.7364 2.5221 1.7446 1.3761 1.3761 1.0271 1.0271 1.0003 1.0003 0.7499 0.7499 0.7258 0.7258 0.6066 0.4236 0.4236 0.3223 0.2726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.29620621 -Hartree energ DENC = -78164.43528087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78983575 PAW double counting = 82479.39812624 -82082.80789694 entropy T*S EENTRO = 0.14836624 eigenvalues EBANDS = -5189.66841264 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56188503 eV energy without entropy = -846.71025127 energy(sigma->0) = -846.61134044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.2851453E-03 (-0.4009296E-05) number of electron 560.0000349 magnetization augmentation part 41.6649452 magnetization Broyden mixing: rms(total) = 0.12312E-02 rms(broyden)= 0.12110E-02 rms(prec ) = 0.15291E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3569 6.6710 3.0078 2.5509 2.1440 1.4469 1.4469 1.0488 1.0488 1.0215 1.0215 0.7444 0.7444 0.7642 0.7642 0.6775 0.5924 0.4236 0.4236 0.3223 0.2726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.29620621 -Hartree energ DENC = -78164.85543737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78952436 PAW double counting = 82482.59307436 -82086.00347028 entropy T*S EENTRO = 0.14826190 eigenvalues EBANDS = -5189.24750035 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56217018 eV energy without entropy = -846.71043207 energy(sigma->0) = -846.61159081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.2040577E-03 (-0.2525396E-05) number of electron 560.0000349 magnetization augmentation part 41.6649447 magnetization Broyden mixing: rms(total) = 0.97340E-03 rms(broyden)= 0.95605E-03 rms(prec ) = 0.11796E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3827 7.2160 3.1813 2.6037 2.2901 1.3706 1.3706 1.2053 1.2053 0.9927 0.9927 0.9935 0.7453 0.7453 0.7320 0.7320 0.7009 0.4237 0.4237 0.3223 0.2726 0.5180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.29620621 -Hartree energ DENC = -78165.03137178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78902664 PAW double counting = 82481.67750400 -82085.08806843 entropy T*S EENTRO = 0.14817976 eigenvalues EBANDS = -5189.07102163 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56237424 eV energy without entropy = -846.71055400 energy(sigma->0) = -846.61176749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.9490446E-04 (-0.1054668E-05) number of electron 560.0000349 magnetization augmentation part 41.6649583 magnetization Broyden mixing: rms(total) = 0.95456E-03 rms(broyden)= 0.95258E-03 rms(prec ) = 0.12036E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3716 7.2250 3.1938 2.5953 2.3103 1.5282 1.3463 1.3463 1.2092 1.0009 1.0009 1.0393 0.7550 0.7550 0.7721 0.7721 0.6798 0.6798 0.4236 0.4236 0.2726 0.3223 0.5243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.29620621 -Hartree energ DENC = -78165.14764552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78919290 PAW double counting = 82480.42091477 -82083.83126548 entropy T*S EENTRO = 0.14812034 eigenvalues EBANDS = -5188.95516335 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56246914 eV energy without entropy = -846.71058948 energy(sigma->0) = -846.61184258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.2908849E-04 (-0.2972133E-06) number of electron 560.0000349 magnetization augmentation part 41.6649595 magnetization Broyden mixing: rms(total) = 0.10082E-02 rms(broyden)= 0.10079E-02 rms(prec ) = 0.12992E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4211 7.4281 3.3983 2.5878 2.5878 1.9885 1.4563 1.4563 1.0746 1.0746 1.0601 1.0601 0.9645 0.9645 0.7556 0.7556 0.7165 0.7165 0.6746 0.4236 0.4236 0.2726 0.3223 0.5223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.29620621 -Hartree energ DENC = -78165.16887603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78928343 PAW double counting = 82479.61396373 -82083.02409916 entropy T*S EENTRO = 0.14810883 eigenvalues EBANDS = -5188.93425622 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56249823 eV energy without entropy = -846.71060706 energy(sigma->0) = -846.61186784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2904344E-04 (-0.3463327E-06) number of electron 560.0000349 magnetization augmentation part 41.6649350 magnetization Broyden mixing: rms(total) = 0.39647E-03 rms(broyden)= 0.39262E-03 rms(prec ) = 0.49244E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4543 7.9201 3.9204 2.5634 2.5634 2.2375 1.4377 1.4377 1.1123 1.1123 1.1239 1.1239 1.0413 0.7549 0.7549 0.8307 0.8307 0.7359 0.7359 0.7002 0.4236 0.4236 0.2726 0.3223 0.5231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.29620621 -Hartree energ DENC = -78165.20227815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78968609 PAW double counting = 82478.73237290 -82082.14241687 entropy T*S EENTRO = 0.14811347 eigenvalues EBANDS = -5188.90138191 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56252727 eV energy without entropy = -846.71064074 energy(sigma->0) = -846.61189843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.8533636E-05 (-0.2338107E-06) number of electron 560.0000349 magnetization augmentation part 41.6649350 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.29620621 -Hartree energ DENC = -78165.21626150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78978808 PAW double counting = 82478.80086842 -82082.21096607 entropy T*S EENTRO = 0.14810977 eigenvalues EBANDS = -5188.88745170 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56253581 eV energy without entropy = -846.71064558 energy(sigma->0) = -846.61190573 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -90.0900 2 -90.1064 3 -90.1243 4 -89.9139 5 -89.9715 6 -90.1002 7 -90.2802 8 -90.0387 9 -90.0615 10 -89.6210 11 -89.9134 12 -90.2148 13 -90.0979 14 -90.0128 15 -90.2166 16 -90.0658 17 -90.9589 18 -89.9178 19 -90.1874 20 -90.0678 21 -90.2427 22 -90.0129 23 -89.9924 24 -90.5155 25 -89.9187 26 -90.3411 27 -90.0787 28 -91.0601 29 -90.6475 30 -90.4044 31 -90.1748 32 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-.602E+01 -.549E+01 -.122E+01 0.168E-03 0.223E-04 0.140E-04 -.509E+01 -.265E+01 -.198E+03 0.733E+01 0.152E+01 0.207E+03 -.203E+01 0.101E+01 -.838E+01 -.111E-04 -.950E-04 0.149E-04 0.346E+02 -.782E+02 -.201E+03 -.365E+02 0.831E+02 0.207E+03 0.202E+01 -.525E+01 -.590E+01 -.440E-04 0.961E-04 0.109E-03 ----------------------------------------------------------------------------------------------- -.922E+02 -.851E+02 0.483E+02 0.320E-12 0.142E-12 -.358E-11 0.922E+02 0.851E+02 -.483E+02 0.188E-02 -.298E-02 0.109E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.035036 0.031557 0.023672 3.58065 1.22216 7.20237 -0.061655 -0.053700 0.025795 2.96774 0.87436 14.28074 -0.084033 -0.001824 -0.111718 0.91763 3.88766 3.51309 -0.027061 -0.006560 0.093328 0.84938 3.73618 10.84339 -0.118537 0.293482 -0.539714 3.36384 3.62790 5.36278 0.018121 0.007129 0.070711 3.32423 3.42626 12.59192 -0.050437 0.045011 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14.91815 -0.051967 0.002952 0.026133 0.07447 1.44374 7.88135 -0.020227 0.027207 -0.040046 8.72687 2.25900 15.40947 0.013629 0.025109 -0.002810 0.43282 5.10407 2.57692 0.004227 -0.001072 -0.021358 0.62879 5.16990 10.11027 -0.210187 0.088367 -0.298034 2.94232 7.26556 6.29074 -0.022373 0.083617 -0.068166 3.65030 6.70958 13.12986 -0.090712 0.034808 -0.007569 1.55355 7.46494 2.50534 0.001430 -0.014066 -0.036470 1.34154 7.61766 9.66182 -0.033241 0.076709 0.040106 4.04763 9.70253 6.29233 0.017983 -0.063245 -0.044619 3.62343 9.19450 13.86916 0.018728 -0.000436 -0.029985 4.58206 7.92083 4.35471 0.064894 0.006633 -0.045359 4.22387 8.51366 11.33720 0.446209 0.288510 -0.547159 2.21342 9.14452 4.50882 -0.070262 0.020127 -0.057987 1.75977 8.45542 12.17798 0.005519 0.021325 0.025972 2.63791 5.65983 8.40368 0.024686 0.018420 -0.054154 0.21787 6.29261 7.66720 0.002689 0.041293 -0.051847 9.08305 5.31369 15.86524 0.060297 -0.025686 0.007854 5.37499 9.65934 2.45523 0.032383 -0.019907 -0.030674 5.54627 0.81586 10.35004 0.082581 -0.052868 0.246273 7.90330 1.93310 6.01566 -0.023869 0.065034 -0.031661 7.61119 1.95215 13.02306 -0.023551 0.001075 0.014943 6.27660 2.34148 2.54339 -0.003044 -0.009604 -0.037557 6.35765 3.19769 9.61702 0.054520 -0.043625 0.197548 8.50401 4.36893 6.64983 -0.004127 -0.109645 -0.088188 8.90897 4.19339 13.73593 0.023349 0.028852 0.003259 9.43985 3.24281 4.36181 0.097540 -0.018202 -0.077806 9.16057 3.21527 11.41894 1.158752 -0.276926 -1.779878 6.91752 3.98328 4.56456 -0.073891 0.020821 -0.055580 6.81818 4.26161 12.06050 -0.019450 -0.001724 -0.017715 7.33201 0.98390 8.43668 -0.103487 0.032100 0.065063 6.50448 0.95851 15.27350 0.014401 -0.034143 0.043182 4.89063 1.84584 7.92346 0.038941 0.016899 0.052045 3.84690 1.43772 15.54049 0.023258 0.019729 0.093124 5.33828 4.79881 2.48351 0.016476 0.010073 -0.050428 5.66636 5.67604 10.26968 -0.178454 0.019050 -0.308544 7.98832 6.81285 5.89714 -0.019877 0.073439 -0.067065 8.02339 7.00587 13.75178 -0.032143 0.010819 -0.026223 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0.174141 -0.463424 0.94317 1.12583 2.52410 -0.000860 -0.005834 0.006311 1.88421 2.93589 1.71068 0.006724 -0.012086 0.021131 0.87289 5.99837 2.57787 -0.000748 -0.008921 0.011888 1.98471 7.71363 1.67129 0.001055 -0.009368 0.035948 5.71013 0.85173 2.54231 0.001263 -0.015063 -0.011449 6.65283 2.60701 1.68821 0.002130 -0.006364 0.026490 5.71277 5.72099 2.54868 0.005576 -0.007460 0.009230 6.70632 7.45709 1.67235 0.008062 -0.011777 0.032356 5.97977 2.26980 13.19901 0.029144 -0.015662 -0.027348 0.79285 0.17923 14.48717 0.007475 0.006591 -0.004382 7.50657 8.38330 16.29447 -0.029551 0.075700 0.019677 1.42212 2.60692 15.75896 -0.009097 0.027285 -0.005287 1.03512 6.02003 15.33675 -0.005706 0.034339 -0.031762 8.08050 4.89527 17.95636 -0.017253 -0.072615 -0.004330 5.36773 5.43687 18.86922 0.212393 -0.117394 0.588195 3.62245 6.66763 16.48241 0.137235 -0.350232 -0.366368 ----------------------------------------------------------------------------------- total drift: -0.025339 -0.033098 0.017711 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5625358053 eV energy without entropy= -846.7106455769 energy(sigma->0) = -846.61190573 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.988 0.505 2.124 4 0.627 0.982 0.504 2.113 5 0.623 0.994 0.528 2.144 6 0.619 0.975 0.509 2.103 7 0.607 0.927 0.470 2.004 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.632 0.993 0.507 2.132 11 0.627 0.983 0.505 2.115 12 0.620 0.984 0.518 2.122 13 0.619 0.974 0.508 2.102 14 0.628 1.000 0.528 2.156 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.950 0.474 2.043 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.130 20 0.617 0.981 0.520 2.118 21 0.637 1.035 0.560 2.231 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.618 0.936 0.460 2.014 25 0.629 0.983 0.501 2.112 26 0.615 0.965 0.501 2.081 27 0.617 0.981 0.519 2.116 28 0.599 0.889 0.430 1.917 29 0.622 0.948 0.466 2.036 30 0.625 0.973 0.493 2.091 31 0.619 0.942 0.462 2.024 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.234 2.988 0.006 4.228 35 1.236 2.974 0.006 4.216 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.237 2.992 0.006 4.236 40 1.235 2.990 0.006 4.230 41 1.235 2.977 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.237 3.002 0.006 4.245 44 1.235 2.992 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.006 0.005 4.241 47 1.236 2.959 0.006 4.201 48 1.239 2.973 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.239 2.988 0.006 4.234 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.234 56 1.235 2.990 0.006 4.231 57 1.232 3.008 0.005 4.245 58 1.234 2.992 0.005 4.231 59 1.234 2.996 0.005 4.235 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.242 2.951 0.006 4.199 63 1.239 2.972 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.989 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.999 0.007 4.248 71 1.230 3.005 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.233 2.995 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.231 3.006 0.005 4.242 76 1.241 2.953 0.007 4.201 77 1.231 3.006 0.005 4.241 78 1.243 2.975 0.007 4.225 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.965 0.004 4.198 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.234 2.947 0.005 4.186 87 1.229 3.008 0.004 4.242 88 1.237 2.958 0.006 4.201 89 1.233 2.993 0.005 4.232 90 1.229 2.980 0.004 4.213 91 1.231 3.009 0.005 4.245 92 1.240 2.963 0.006 4.209 93 1.230 3.008 0.005 4.243 94 1.241 2.977 0.010 4.228 95 1.228 2.997 0.004 4.230 96 1.247 2.978 0.011 4.236 97 1.243 2.957 0.011 4.211 98 1.247 2.954 0.011 4.212 99 1.245 2.956 0.010 4.211 100 1.246 2.945 0.011 4.201 101 1.246 2.960 0.012 4.217 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.155 111 0.147 0.006 0.000 0.153 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.149 0.006 0.000 0.155 115 0.153 0.006 0.000 0.159 116 0.158 0.006 0.000 0.164 117 0.149 0.006 0.000 0.155 -------------------------------------------------- tot 108.14 239.29 16.10 363.53 total amount of memory used by VASP MPI-rank0 426151. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12085. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1080.546 User time (sec): 880.247 System time (sec): 200.299 Elapsed time (sec): 1081.401 Maximum memory used (kb): 950532. Average memory used (kb): N/A Minor page faults: 335329 Major page faults: 0 Voluntary context switches: 25697