vasp.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 02:46:11 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 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 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 0.538- 39 1.63 43 1.64 35 1.66 41 1.68 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- 39 1.62 94 1.63 99 1.63 51 1.63 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 0.340 0.841 0.539- 51 1.61 57 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 47 1.65 76 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 0.657 0.653- 92 1.64 97 1.64 82 1.67 62 1.69 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 0.835 0.857 0.545- 90 1.64 82 1.66 88 1.68 86 1.71 29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.68 47 1.68 30 0.545 0.218 0.654- 95 1.61 78 1.63 96 1.65 76 1.68 31 0.625 0.484 0.721- 95 1.63 100 1.64 92 1.65 101 1.68 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 0.189 0.553- 3 1.64 7 1.66 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 1.63 40 0.459 0.312 0.184- 6 1.63 18 1.63 41 0.442 0.378 0.481- 19 1.62 7 1.68 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 0.076 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 0.688 0.561- 14 1.61 10 1.63 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 0.943 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 0.934 0.546 0.677- 29 1.68 24 1.69 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 0.097 0.652- 17 1.65 30 1.68 77 0.502 0.189 0.338- 15 1.62 2 1.62 78 0.395 0.148 0.663- 30 1.63 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 0.824 0.719 0.587- 28 1.66 24 1.67 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 0.593- 17 1.66 28 1.71 87 0.979 0.838 0.183- 27 1.62 11 1.62 88 0.930 0.832 0.486- 12 1.63 28 1.68 89 0.720 0.913 0.192- 27 1.62 25 1.63 90 0.687 0.909 0.519- 28 1.64 26 1.66 91 0.770 0.625 0.360- 22 1.61 23 1.62 92 0.671 0.572 0.664- 24 1.64 31 1.65 93 0.514 0.685 0.335- 22 1.62 9 1.62 94 0.399 0.619 0.675- 117 0.98 10 1.63 95 0.562 0.337 0.701- 30 1.61 31 1.63 96 0.545 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 0.160 0.651 0.622- 114 0.98 10 1.63 100 0.756 0.435 0.760- 115 0.96 31 1.64 101 0.526 0.572 0.767- 116 0.97 31 1.68 102 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 0.695- 97 0.97 113 0.146 0.267 0.673- 98 0.98 114 0.107 0.618 0.654- 99 0.98 115 0.829 0.500 0.766- 100 0.96 116 0.551 0.558 0.807- 101 0.97 117 0.372 0.686 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 0.304369220 0.089487410 0.609367050 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.341127500 0.351790310 0.537790600 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.318021020 0.598944120 0.614763070 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.339527600 0.840744790 0.538761840 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.812468770 0.122070910 0.616679570 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831554430 0.353797630 0.536170530 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.814124380 0.656733280 0.653114080 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834651020 0.856550510 0.545205290 0.964355650 0.388823010 0.650558030 0.544794920 0.217902110 0.653707630 0.625168700 0.483803840 0.721317350 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.307480180 0.189127130 0.552923490 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.354037230 0.442937000 0.596094890 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191603250 0.405922590 0.514738740 0.260968990 0.073721060 0.356579720 0.150848450 0.075567850 0.636866530 0.007642540 0.148162020 0.336411780 0.895816510 0.231656600 0.657631680 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.374567670 0.688338730 0.560610130 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.371862670 0.942972290 0.592053060 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180813080 0.867891950 0.519857240 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.934063410 0.545911630 0.677096110 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.781185050 0.200164810 0.555805310 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914386240 0.430380240 0.586319720 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699665630 0.437288810 0.514722720 0.752439570 0.100971920 0.360115750 0.667677550 0.096511700 0.651636280 0.501895550 0.189427200 0.338209490 0.395174900 0.147546870 0.663397490 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.823957200 0.718972270 0.586869020 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.885392890 0.978763890 0.593425250 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.687227010 0.908865150 0.519487270 0.769855280 0.625497020 0.360065400 0.671103050 0.571939860 0.664312180 0.513820880 0.684917630 0.334504850 0.399367740 0.618559470 0.675039530 0.562468990 0.336859960 0.700712150 0.544555280 0.277211290 0.587670470 0.831674440 0.782309110 0.699386510 0.120923840 0.364881930 0.671868510 0.159565220 0.650589300 0.621784010 0.756380800 0.434578080 0.759759630 0.526039300 0.572341270 0.767032610 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 0.613948330 0.233091750 0.563259900 0.081252740 0.018406100 0.618355510 0.770219890 0.860432080 0.695455300 0.145858590 0.267350620 0.672630540 0.106607600 0.617587750 0.654404270 0.828882480 0.499875960 0.766166240 0.551049180 0.557559370 0.806532170 0.371942370 0.686415650 0.703893150 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 0.30436922 0.08948741 0.60936705 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34112750 0.35179031 0.53779060 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31802102 0.59894412 0.61476307 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33952760 0.84074479 0.53876184 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81246877 0.12207091 0.61667957 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83155443 0.35379763 0.53617053 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81412438 0.65673328 0.65311408 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83465102 0.85655051 0.54520529 0.96435565 0.38882301 0.65055803 0.54479492 0.21790211 0.65370763 0.62516870 0.48380384 0.72131735 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30748018 0.18912713 0.55292349 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35403723 0.44293700 0.59609489 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19160325 0.40592259 0.51473874 0.26096899 0.07372106 0.35657972 0.15084845 0.07556785 0.63686653 0.00764254 0.14816202 0.33641178 0.89581651 0.23165660 0.65763168 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37456767 0.68833873 0.56061013 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37186267 0.94297229 0.59205306 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18081308 0.86789195 0.51985724 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93406341 0.54591163 0.67709611 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78118505 0.20016481 0.55580531 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91438624 0.43038024 0.58631972 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69966563 0.43728881 0.51472272 0.75243957 0.10097192 0.36011575 0.66767755 0.09651170 0.65163628 0.50189555 0.18942720 0.33820949 0.39517490 0.14754687 0.66339749 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82395720 0.71897227 0.58686902 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88539289 0.97876389 0.59342525 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68722701 0.90886515 0.51948727 0.76985528 0.62549702 0.36006540 0.67110305 0.57193986 0.66431218 0.51382088 0.68491763 0.33450485 0.39936774 0.61855947 0.67503953 0.56246899 0.33685996 0.70071215 0.54455528 0.27721129 0.58767047 0.83167444 0.78230911 0.69938651 0.12092384 0.36488193 0.67186851 0.15956522 0.65058930 0.62178401 0.75638080 0.43457808 0.75975963 0.52603930 0.57234127 0.76703261 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 0.61394833 0.23309175 0.56325990 0.08125274 0.01840610 0.61835551 0.77021989 0.86043208 0.69545530 0.14585859 0.26735062 0.67263054 0.10660760 0.61758775 0.65440427 0.82888248 0.49987596 0.76616624 0.55104918 0.55755937 0.80653217 0.37194237 0.68641565 0.70389315 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.96587108 0.87199396 14.27605625 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.32405552 3.42795735 12.59918608 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.09889859 5.83630317 14.40247248 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30846558 8.19248627 12.62193998 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.91695568 1.18949801 14.44737163 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10293246 3.44751732 12.56123160 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.93308848 6.39941923 15.30094767 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.13310663 8.34650227 12.77289507 9.39699005 3.78881583 15.24106535 5.30865603 2.12330789 15.31485317 6.09184387 4.71433943 16.89879205 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.99618527 1.84291528 12.95371459 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.44985206 4.31611987 13.96512033 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86704338 3.95543961 12.05913448 2.54296535 0.71836160 8.35383557 1.46991557 0.73635731 14.92030527 0.07447136 1.44373813 7.88134753 8.72912273 2.25733604 15.40678456 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.64990724 6.70739285 13.13379473 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62354885 9.18862374 13.87042963 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.76190051 8.45701689 12.17904906 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.10181277 5.31953761 15.86279099 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.61211711 1.95046996 13.02122894 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.91007213 4.19376278 13.73611078 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81776579 4.26108210 12.05875917 7.33201195 0.98390270 8.43667655 6.50606370 0.94044089 15.26632624 4.89063085 1.84583925 7.92346370 3.85071068 1.43774392 15.54186411 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.02890262 7.00589587 13.74897960 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.62755165 9.53738855 13.90257686 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69655990 8.85627286 12.17038153 7.50171620 6.09504312 8.43549697 6.53944287 5.57316502 15.56329317 5.00683508 6.67405656 7.83667258 3.89156706 6.02744141 15.81461010 5.48087783 3.28247125 16.41606002 5.30632091 2.70123552 13.76775572 8.10410188 7.62307031 16.38500335 1.17832059 3.55552629 15.74032045 1.55485456 6.33955033 14.56695682 7.37041656 4.23466788 17.79940549 5.12589527 5.57707648 17.96979454 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 5.98250899 2.27132060 13.19587269 0.79175270 0.17935493 14.48663501 7.50526908 8.38432553 16.29290422 1.42129278 2.60514999 15.75817305 1.03881857 6.01797266 15.33117383 8.07689613 4.87095131 17.94949750 5.36959955 5.43303692 18.89517759 3.62432547 6.68865375 16.49058347 -------------------------------------------------------------------------------------------------------- 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 426140. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12074. 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 1347 Maximum index for augmentation-charges 1355 (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) : 0.4235741E+04 (-0.2386201E+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 = 46150.75876162 -Hartree energ DENC = -76258.24245496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.84382303 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01556357 eigenvalues EBANDS = -1929.69438703 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4235.74122262 eV energy without entropy = 4235.72565906 energy(sigma->0) = 4235.73603477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4662311E+04 (-0.4561775E+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 = 46150.75876162 -Hartree energ DENC = -76258.24245496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.84382303 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01361108 eigenvalues EBANDS = -6592.00294465 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.56928747 eV energy without entropy = -426.58289856 energy(sigma->0) = -426.57382450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5161927E+03 (-0.5140014E+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 = 46150.75876162 -Hartree energ DENC = -76258.24245496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.84382303 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18538008 eigenvalues EBANDS = -7108.36736486 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.76193869 eV energy without entropy = -942.94731877 energy(sigma->0) = -942.82373205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1237656E+02 (-0.1233092E+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 = 46150.75876162 -Hartree energ DENC = -76258.24245496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.84382303 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18936828 eigenvalues EBANDS = -7120.74790843 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.13849406 eV energy without entropy = -955.32786234 energy(sigma->0) = -955.20161682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4074986E+00 (-0.4069493E+00) number of electron 560.0000450 magnetization augmentation part 51.8759676 magnetization Broyden mixing: rms(total) = 0.81207E+01 rms(broyden)= 0.81151E+01 rms(prec ) = 0.84332E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.75876162 -Hartree energ DENC = -76258.24245496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.84382303 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18913111 eigenvalues EBANDS = -7121.15516983 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.54599262 eV energy without entropy = -955.73512373 energy(sigma->0) = -955.60903632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.1079696E+03 (-0.4713532E+02) number of electron 560.0000374 magnetization augmentation part 42.2349691 magnetization Broyden mixing: rms(total) = 0.37598E+01 rms(broyden)= 0.37575E+01 rms(prec ) = 0.37933E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1335 1.1335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.75876162 -Hartree energ DENC = -77581.47424646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.68075282 PAW double counting = 45882.92731233 -45486.27962344 entropy T*S EENTRO = 0.06515366 eigenvalues EBANDS = -5749.97169160 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.57641008 eV energy without entropy = -847.64156374 energy(sigma->0) = -847.59812796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.5584086E+00 (-0.1470576E+01) number of electron 560.0000370 magnetization augmentation part 41.5524074 magnetization Broyden mixing: rms(total) = 0.14753E+01 rms(broyden)= 0.14751E+01 rms(prec ) = 0.15057E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2823 1.2823 1.2823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.75876162 -Hartree energ DENC = -77799.80629323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.80478837 PAW double counting = 65470.10286278 -65073.12783945 entropy T*S EENTRO = 0.10948036 eigenvalues EBANDS = -5542.57693296 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.01800151 eV energy without entropy = -847.12748187 energy(sigma->0) = -847.05449497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3291 total energy-change (2. order) : 0.3347241E+00 (-0.1860553E+00) number of electron 560.0000377 magnetization augmentation part 41.7710735 magnetization Broyden mixing: rms(total) = 0.61201E+00 rms(broyden)= 0.61193E+00 rms(prec ) = 0.63124E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4927 1.0674 1.0674 2.3432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.75876162 -Hartree energ DENC = -77913.13906391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.81857361 PAW double counting = 75711.59791359 -75314.64895878 entropy T*S EENTRO = 0.04504488 eigenvalues EBANDS = -5432.83271939 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.68327739 eV energy without entropy = -846.72832227 energy(sigma->0) = -846.69829235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3381 total energy-change (2. order) : 0.8044830E-01 (-0.7669652E-01) number of electron 560.0000376 magnetization augmentation part 41.6989244 magnetization Broyden mixing: rms(total) = 0.14589E+00 rms(broyden)= 0.14565E+00 rms(prec ) = 0.16036E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3788 2.4584 1.1209 1.1209 0.8150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.75876162 -Hartree energ DENC = -78036.98790774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.02204386 PAW double counting = 82858.58305211 -82462.18833796 entropy T*S EENTRO = 0.04239866 eigenvalues EBANDS = -5313.55001063 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60282910 eV energy without entropy = -846.64522775 energy(sigma->0) = -846.61696198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3381 total energy-change (2. order) : 0.1394559E-01 (-0.1511274E-01) number of electron 560.0000375 magnetization augmentation part 41.6665353 magnetization Broyden mixing: rms(total) = 0.12867E+00 rms(broyden)= 0.12815E+00 rms(prec ) = 0.14178E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2238 2.4922 1.1879 1.0991 0.6698 0.6698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.75876162 -Hartree energ DENC = -78064.40888789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.94717513 PAW double counting = 83142.68089876 -82746.29851915 entropy T*S EENTRO = 0.05826910 eigenvalues EBANDS = -5287.04375206 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58888351 eV energy without entropy = -846.64715261 energy(sigma->0) = -846.60830654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.2129170E-01 (-0.3348929E-02) number of electron 560.0000375 magnetization augmentation part 41.6624508 magnetization Broyden mixing: rms(total) = 0.90074E-01 rms(broyden)= 0.89538E-01 rms(prec ) = 0.10364E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2585 2.5330 1.6072 1.0123 1.0048 1.0048 0.3887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.75876162 -Hartree energ DENC = -78074.89368274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.12408487 PAW double counting = 83067.43824596 -82671.02084188 entropy T*S EENTRO = 0.08391708 eigenvalues EBANDS = -5276.77524770 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56759181 eV energy without entropy = -846.65150889 energy(sigma->0) = -846.59556417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3993 total energy-change (2. order) : 0.2145378E-01 (-0.3733159E-02) number of electron 560.0000378 magnetization augmentation part 41.6658899 magnetization Broyden mixing: rms(total) = 0.11403E+00 rms(broyden)= 0.11333E+00 rms(prec ) = 0.13666E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1134 2.5188 1.7230 0.9590 0.9343 0.9343 0.4384 0.2862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.75876162 -Hartree energ DENC = -78088.35790537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.33285171 PAW double counting = 82734.53102077 -82338.02899377 entropy T*S EENTRO = 0.12069675 eigenvalues EBANDS = -5263.61974072 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54613802 eV energy without entropy = -846.66683477 energy(sigma->0) = -846.58637027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1521947E-01 (-0.2987912E-02) number of electron 560.0000374 magnetization augmentation part 41.6617111 magnetization Broyden mixing: rms(total) = 0.51260E-01 rms(broyden)= 0.50396E-01 rms(prec ) = 0.60860E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0631 2.5343 1.6849 1.0180 1.0099 1.0099 0.4733 0.4733 0.3015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.75876162 -Hartree energ DENC = -78093.29694796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.36973278 PAW double counting = 82680.39878162 -82283.88904310 entropy T*S EENTRO = 0.12922404 eigenvalues EBANDS = -5258.71859855 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53091855 eV energy without entropy = -846.66014259 energy(sigma->0) = -846.57399323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2720467E-02 (-0.2100595E-02) number of electron 560.0000375 magnetization augmentation part 41.6653261 magnetization Broyden mixing: rms(total) = 0.31925E-01 rms(broyden)= 0.31785E-01 rms(prec ) = 0.43396E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0686 2.5449 1.7310 1.1824 1.1824 1.0597 0.7158 0.4382 0.4382 0.3247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.75876162 -Hartree energ DENC = -78100.36906884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.42583363 PAW double counting = 82620.15557191 -82223.62303868 entropy T*S EENTRO = 0.13269661 eigenvalues EBANDS = -5251.72612532 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52819808 eV energy without entropy = -846.66089469 energy(sigma->0) = -846.57243029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3453 total energy-change (2. order) : 0.2640098E-02 (-0.1120272E-02) number of electron 560.0000374 magnetization augmentation part 41.6654654 magnetization Broyden mixing: rms(total) = 0.40089E-01 rms(broyden)= 0.39892E-01 rms(prec ) = 0.51728E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0291 2.5746 1.4359 1.4359 1.2277 1.1310 0.7130 0.7130 0.3760 0.3760 0.3081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.75876162 -Hartree energ DENC = -78111.73105572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.51270211 PAW double counting = 82521.09096226 -82124.53327130 entropy T*S EENTRO = 0.13875787 eigenvalues EBANDS = -5240.47958582 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52555799 eV energy without entropy = -846.66431585 energy(sigma->0) = -846.57181061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3777 total energy-change (2. order) :-0.1814988E-02 (-0.4660939E-02) number of electron 560.0000376 magnetization augmentation part 41.6641295 magnetization Broyden mixing: rms(total) = 0.43453E-01 rms(broyden)= 0.43021E-01 rms(prec ) = 0.60131E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0579 2.5392 2.5392 1.1434 1.1434 1.0539 1.0539 0.6174 0.6174 0.3791 0.2750 0.2750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.75876162 -Hartree energ DENC = -78114.09100775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.52850596 PAW double counting = 82566.41459511 -82169.86128750 entropy T*S EENTRO = 0.13641045 eigenvalues EBANDS = -5238.13052185 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52737297 eV energy without entropy = -846.66378342 energy(sigma->0) = -846.57284312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.2404933E-02 (-0.4462737E-02) number of electron 560.0000374 magnetization augmentation part 41.6629579 magnetization Broyden mixing: rms(total) = 0.33045E-01 rms(broyden)= 0.32506E-01 rms(prec ) = 0.44462E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0740 2.6322 2.6322 1.3260 1.3260 1.0657 1.0657 0.7219 0.7219 0.4451 0.4451 0.3081 0.1983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.75876162 -Hartree energ DENC = -78129.34761695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62699612 PAW double counting = 82391.25847678 -81994.66725768 entropy T*S EENTRO = 0.14403344 eigenvalues EBANDS = -5223.01553238 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52496804 eV energy without entropy = -846.66900148 energy(sigma->0) = -846.57297919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.3421809E-03 (-0.6473802E-03) number of electron 560.0000374 magnetization augmentation part 41.6609328 magnetization Broyden mixing: rms(total) = 0.22926E-01 rms(broyden)= 0.22917E-01 rms(prec ) = 0.29847E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0788 2.5678 2.4860 1.6860 1.6860 1.0433 1.0433 0.7762 0.7762 0.5167 0.5167 0.4132 0.3081 0.2049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.75876162 -Hartree energ DENC = -78136.40310645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.65114258 PAW double counting = 82365.73820393 -81969.13599536 entropy T*S EENTRO = 0.14360963 eigenvalues EBANDS = -5215.99509716 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52531022 eV energy without entropy = -846.66891985 energy(sigma->0) = -846.57318010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3273 total energy-change (2. order) :-0.2169940E-02 (-0.5680047E-03) number of electron 560.0000375 magnetization augmentation part 41.6622308 magnetization Broyden mixing: rms(total) = 0.16437E-01 rms(broyden)= 0.16116E-01 rms(prec ) = 0.22511E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0896 2.9529 2.5627 1.5802 1.5802 1.0866 1.0866 0.8239 0.8239 0.7332 0.5447 0.5447 0.4226 0.3076 0.2053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.75876162 -Hartree energ DENC = -78142.94921565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.65465487 PAW double counting = 82404.81105088 -82008.20683531 entropy T*S EENTRO = 0.14359291 eigenvalues EBANDS = -5209.45666046 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52748016 eV energy without entropy = -846.67107307 energy(sigma->0) = -846.57534446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.2196020E-02 (-0.2412777E-03) number of electron 560.0000374 magnetization augmentation part 41.6627228 magnetization Broyden mixing: rms(total) = 0.81293E-02 rms(broyden)= 0.81047E-02 rms(prec ) = 0.10837E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1232 3.4494 2.5840 1.5013 1.5013 1.5566 0.9967 0.9967 0.7886 0.7886 0.6654 0.5428 0.5428 0.4213 0.3077 0.2053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.75876162 -Hartree energ DENC = -78149.61579337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.68026161 PAW double counting = 82390.91341403 -81994.30371517 entropy T*S EENTRO = 0.14582824 eigenvalues EBANDS = -5202.82560414 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52967618 eV energy without entropy = -846.67550442 energy(sigma->0) = -846.57828560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.2938144E-02 (-0.1877291E-03) number of electron 560.0000374 magnetization augmentation part 41.6620915 magnetization Broyden mixing: rms(total) = 0.98019E-02 rms(broyden)= 0.97066E-02 rms(prec ) = 0.13383E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1734 4.2357 2.5937 1.8902 1.5949 1.5949 0.9873 0.9873 0.8278 0.7162 0.7162 0.5859 0.5859 0.5193 0.4260 0.3076 0.2053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.75876162 -Hartree energ DENC = -78154.68347953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69350037 PAW double counting = 82390.70772239 -81994.09745634 entropy T*S EENTRO = 0.14658181 eigenvalues EBANDS = -5197.77541564 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53261433 eV energy without entropy = -846.67919614 energy(sigma->0) = -846.58147493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1833563E-02 (-0.5202933E-04) number of electron 560.0000374 magnetization augmentation part 41.6621350 magnetization Broyden mixing: rms(total) = 0.85487E-02 rms(broyden)= 0.85433E-02 rms(prec ) = 0.11357E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1722 4.3786 2.6043 2.1089 1.5792 1.5792 0.9756 0.9756 0.6867 0.6867 0.8986 0.7385 0.7385 0.5218 0.5218 0.4204 0.3076 0.2053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.75876162 -Hartree energ DENC = -78157.91995814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69719013 PAW double counting = 82403.76225535 -82007.15235880 entropy T*S EENTRO = 0.14664752 eigenvalues EBANDS = -5194.54415656 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53444789 eV energy without entropy = -846.68109541 energy(sigma->0) = -846.58333040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.7097483E-03 (-0.1532801E-04) number of electron 560.0000374 magnetization augmentation part 41.6619396 magnetization Broyden mixing: rms(total) = 0.47257E-02 rms(broyden)= 0.47103E-02 rms(prec ) = 0.63111E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1928 4.5852 2.6681 2.2941 1.5333 1.5333 1.1263 1.1263 1.0508 0.7367 0.7367 0.7898 0.7898 0.5354 0.5354 0.4921 0.4237 0.3076 0.2053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.75876162 -Hartree energ DENC = -78159.13143303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70015795 PAW double counting = 82415.40592398 -82018.79822744 entropy T*S EENTRO = 0.14650327 eigenvalues EBANDS = -5193.33401499 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53515764 eV energy without entropy = -846.68166091 energy(sigma->0) = -846.58399206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2859 total energy-change (2. order) :-0.8761192E-03 (-0.1049561E-04) number of electron 560.0000374 magnetization augmentation part 41.6615633 magnetization Broyden mixing: rms(total) = 0.18332E-02 rms(broyden)= 0.17994E-02 rms(prec ) = 0.25448E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2717 5.8815 2.6527 2.5123 1.5172 1.5172 1.3786 1.1035 1.1035 0.9006 0.9006 0.7357 0.7357 0.6584 0.5537 0.5537 0.5215 0.4222 0.3076 0.2053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.75876162 -Hartree energ DENC = -78160.34013384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70187010 PAW double counting = 82425.78441845 -82029.17914458 entropy T*S EENTRO = 0.14631470 eigenvalues EBANDS = -5192.12529120 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53603376 eV energy without entropy = -846.68234846 energy(sigma->0) = -846.58480532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2886 total energy-change (2. order) :-0.6912289E-03 (-0.5173757E-05) number of electron 560.0000374 magnetization augmentation part 41.6617908 magnetization Broyden mixing: rms(total) = 0.12894E-02 rms(broyden)= 0.12784E-02 rms(prec ) = 0.15452E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3220 6.4512 2.7544 2.4977 1.9406 1.5690 1.5690 1.0427 1.0427 1.0156 1.0156 0.7485 0.7485 0.7481 0.7481 0.5486 0.5486 0.5154 0.4222 0.3076 0.2053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.75876162 -Hartree energ DENC = -78161.57498218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70204356 PAW double counting = 82429.87838775 -82033.27330069 entropy T*S EENTRO = 0.14625342 eigenvalues EBANDS = -5190.89105946 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53672499 eV energy without entropy = -846.68297840 energy(sigma->0) = -846.58547612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2031 total energy-change (2. order) :-0.3030764E-03 (-0.2270171E-05) number of electron 560.0000374 magnetization augmentation part 41.6616842 magnetization Broyden mixing: rms(total) = 0.13664E-02 rms(broyden)= 0.13548E-02 rms(prec ) = 0.17613E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3829 7.2808 2.9960 2.5734 2.3905 1.4995 1.4995 1.1679 1.1679 1.0417 1.0417 0.7366 0.7366 0.8760 0.7463 0.7463 0.5459 0.5459 0.5129 0.4223 0.3076 0.2053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.75876162 -Hartree energ DENC = -78161.94630952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70250951 PAW double counting = 82429.12452677 -82032.51997396 entropy T*S EENTRO = 0.14613924 eigenvalues EBANDS = -5190.51985271 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53702806 eV energy without entropy = -846.68316731 energy(sigma->0) = -846.58574114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1468562E-03 (-0.1244270E-05) number of electron 560.0000374 magnetization augmentation part 41.6616093 magnetization Broyden mixing: rms(total) = 0.96879E-03 rms(broyden)= 0.96841E-03 rms(prec ) = 0.12449E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3495 7.3073 2.9129 2.4823 2.4823 1.4173 1.4173 1.2807 1.2807 1.0259 1.0259 0.7340 0.7340 0.8958 0.7649 0.7649 0.5511 0.5511 0.6049 0.5214 0.4222 0.3076 0.2053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.75876162 -Hartree energ DENC = -78162.18259732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70275304 PAW double counting = 82428.55092645 -82031.94643419 entropy T*S EENTRO = 0.14612044 eigenvalues EBANDS = -5190.28387596 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53717492 eV energy without entropy = -846.68329536 energy(sigma->0) = -846.58588173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.2009055E-04 (-0.4406038E-06) number of electron 560.0000374 magnetization augmentation part 41.6616184 magnetization Broyden mixing: rms(total) = 0.64696E-03 rms(broyden)= 0.64598E-03 rms(prec ) = 0.80248E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3534 7.3052 3.0612 2.4936 2.0762 2.0762 1.3455 1.3455 1.2577 1.0014 0.9711 0.9711 0.9152 0.9152 0.7400 0.7400 0.6867 0.6867 0.5461 0.5461 0.5129 0.4222 0.3076 0.2053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.75876162 -Hartree energ DENC = -78162.17929297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70250697 PAW double counting = 82427.85623055 -82031.25145341 entropy T*S EENTRO = 0.14612399 eigenvalues EBANDS = -5190.28724276 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53719501 eV energy without entropy = -846.68331900 energy(sigma->0) = -846.58590300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.2466494E-04 (-0.1848174E-06) number of electron 560.0000374 magnetization augmentation part 41.6616498 magnetization Broyden mixing: rms(total) = 0.58448E-03 rms(broyden)= 0.58439E-03 rms(prec ) = 0.75566E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4386 7.8298 3.7899 2.6084 2.4229 2.4229 1.4922 1.4922 1.1560 1.1560 1.0687 1.0687 0.7376 0.7376 0.8653 0.8653 0.7550 0.7550 0.7570 0.5475 0.5475 0.5147 0.4222 0.3076 0.2053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.75876162 -Hartree energ DENC = -78162.15668605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70197045 PAW double counting = 82427.84714146 -82031.24226617 entropy T*S EENTRO = 0.14609014 eigenvalues EBANDS = -5190.30940212 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53721967 eV energy without entropy = -846.68330981 energy(sigma->0) = -846.58591639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.2275498E-04 (-0.3168125E-06) number of electron 560.0000374 magnetization augmentation part 41.6616538 magnetization Broyden mixing: rms(total) = 0.18392E-03 rms(broyden)= 0.17403E-03 rms(prec ) = 0.20860E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4274 7.8891 3.9134 2.5460 2.5460 1.7187 1.7187 1.4052 1.4052 1.2919 1.0201 1.0201 0.7385 0.7385 1.0319 0.8851 0.8851 0.8982 0.7445 0.7445 0.5476 0.5476 0.5148 0.4222 0.3076 0.2053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.75876162 -Hartree energ DENC = -78162.17436580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70213624 PAW double counting = 82427.55677123 -82030.95181432 entropy T*S EENTRO = 0.14607357 eigenvalues EBANDS = -5190.29197596 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53724243 eV energy without entropy = -846.68331600 energy(sigma->0) = -846.58593362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.3425135E-05 (-0.1114568E-06) number of electron 560.0000374 magnetization augmentation part 41.6616538 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.75876162 -Hartree energ DENC = -78162.17540866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70232981 PAW double counting = 82427.41217806 -82030.80724197 entropy T*S EENTRO = 0.14606436 eigenvalues EBANDS = -5190.29110006 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53724585 eV energy without entropy = -846.68331022 energy(sigma->0) = -846.58593397 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the 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-------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57544.93100 57711.06907-69105.43033 22.28800 289.93745 -213.72396 Hartree 67682.18704 67431.38513-56951.34709 31.87763 287.65033 -104.08217 E(xc) -2611.11671 -2609.00253 -2610.81684 0.88507 -0.07089 -0.51052 Local ************************118163.32632 -28.73356 -580.85143 278.44259 n-local -802.59694 -794.17085 -778.30773 -8.96027 -1.44105 -1.82975 augment 337.23990 330.56365 328.86194 -0.47751 0.35206 2.66569 Kinetic 10564.03319 10456.98420 10427.45962 -9.50656 3.97293 40.44258 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.6366246 -25.5807930 -42.6569182 7.3728036 -0.4505966 1.4044689 in kB -11.2621481 -18.4243522 -30.7232886 5.3102001 -0.3245384 1.0115570 external PRESSURE = -20.1365963 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.028734 0.040038 0.023199 3.58065 1.22216 7.20237 -0.060061 -0.052903 0.030276 2.96587 0.87199 14.27606 0.064583 0.008306 0.098386 0.91763 3.88766 3.51309 -0.025416 -0.007523 0.093962 0.84938 3.73618 10.84339 -0.092128 0.284711 -0.536804 3.36384 3.62790 5.36278 0.018133 0.006326 0.074868 3.32406 3.42796 12.59919 -0.016236 -0.068252 -0.155407 1.19462 6.16473 8.95528 -0.033018 -0.130994 0.101594 3.63807 6.09720 7.19090 0.022198 0.017171 0.108067 3.09890 5.83630 14.40247 0.038447 0.006623 0.122873 1.04515 8.74535 3.44062 0.020904 -0.006398 0.100276 0.79931 8.55019 10.86674 0.277620 -0.074399 -0.032493 3.44327 8.50887 5.35962 -0.006233 -0.041109 0.105842 3.30847 8.19249 12.62194 -0.026199 0.155585 -0.094684 6.02722 1.70194 9.06670 0.051799 -0.090943 -0.219754 8.41137 0.97806 7.22696 0.070476 0.003914 0.010539 7.91696 1.18950 14.44737 -0.093905 0.013610 0.028126 5.75312 3.60997 3.48643 0.012149 0.016244 0.093723 5.78579 4.15253 10.80634 -0.215208 0.862218 -0.329306 8.19149 3.40094 5.38287 0.024536 0.005340 0.093189 8.10293 3.44752 12.56123 0.020608 0.014288 0.026517 6.09912 6.62892 9.02959 -0.061277 -0.053628 0.118841 8.47371 5.90592 7.15372 -0.005659 0.033257 0.083797 7.93309 6.39942 15.30095 0.144451 0.195763 -0.030833 5.82431 8.48726 3.46446 -0.002431 0.014561 0.093320 5.68854 9.02657 10.85883 0.362385 -0.650758 0.541688 8.28989 8.29991 5.31138 0.006934 -0.006916 0.134457 8.13311 8.34650 12.77290 -0.031506 -0.045690 0.035317 9.39699 3.78882 15.24107 0.027016 0.017171 -0.053211 5.30866 2.12331 15.31485 -0.063891 -0.210207 -0.222566 6.09184 4.71434 16.89879 -0.722678 0.524563 0.585566 0.63546 0.18203 2.42785 -0.013222 -0.007320 -0.033590 0.73207 0.31376 10.27931 -0.124696 0.003541 -0.077144 2.87554 2.37976 6.29488 -0.005997 0.043934 -0.024426 2.99619 1.84292 12.95371 0.003661 0.056566 0.043706 1.44258 2.65182 2.52740 0.007111 0.004968 -0.044325 1.45982 2.72874 9.72879 -0.031909 -0.073807 -0.030762 4.01271 4.80434 6.28263 0.007587 -0.110022 -0.060589 3.44985 4.31612 13.96512 0.004478 -0.070490 -0.044574 4.47080 3.04400 4.31939 0.059691 -0.023312 -0.054789 4.30768 3.68722 11.26732 -0.547417 -0.643056 1.483688 2.10813 4.27747 4.56105 -0.071837 0.018767 -0.058688 1.86704 3.95544 12.05913 -0.002301 0.003762 0.010781 2.54297 0.71836 8.35384 0.041788 -0.001502 -0.028116 1.46992 0.73636 14.92031 0.025048 -0.005665 -0.034589 0.07447 1.44374 7.88135 -0.022286 0.025476 -0.041384 8.72912 2.25734 15.40678 -0.024892 0.021050 0.032356 0.43282 5.10407 2.57692 0.003160 -0.001566 -0.021818 0.62879 5.16990 10.11027 -0.210190 0.089855 -0.294641 2.94232 7.26556 6.29074 -0.023023 0.083818 -0.069276 3.64991 6.70739 13.13379 0.016509 -0.030442 -0.089471 1.55355 7.46494 2.50534 0.000802 -0.013947 -0.035786 1.34154 7.61766 9.66182 -0.035008 0.077526 0.046601 4.04763 9.70253 6.29233 0.017550 -0.064850 -0.046768 3.62355 9.18862 13.87043 -0.019895 0.081438 0.017470 4.58206 7.92083 4.35471 0.065670 0.006611 -0.046547 4.22387 8.51366 11.33720 0.397110 0.237571 -0.463935 2.21342 9.14452 4.50882 -0.071408 0.019994 -0.059230 1.76190 8.45702 12.17905 -0.024594 -0.013447 -0.010855 2.63791 5.65983 8.40368 0.021701 0.019467 -0.052828 0.21787 6.29261 7.66720 0.003537 0.041788 -0.051154 9.10181 5.31954 15.86279 -0.181928 -0.040105 0.014047 5.37499 9.65934 2.45523 0.032207 -0.019914 -0.030799 5.54627 0.81586 10.35004 0.084525 -0.051050 0.240867 7.90330 1.93310 6.01566 -0.023671 0.065937 -0.033332 7.61212 1.95047 13.02123 -0.011124 0.023070 0.012369 6.27660 2.34148 2.54339 -0.002930 -0.009708 -0.037513 6.35765 3.19769 9.61702 0.059106 -0.045418 0.192699 8.50401 4.36893 6.64983 -0.003545 -0.109387 -0.088606 8.91007 4.19376 13.73611 -0.040657 -0.012245 -0.000180 9.43985 3.24281 4.36181 0.097328 -0.018055 -0.078265 9.16057 3.21527 11.41894 1.168281 -0.275598 -1.790075 6.91752 3.98328 4.56456 -0.073670 0.020888 -0.056198 6.81777 4.26108 12.05876 0.015150 0.003240 0.034683 7.33201 0.98390 8.43668 -0.100243 0.031119 0.062481 6.50606 0.94044 15.26633 -0.008142 0.190146 0.061634 4.89063 1.84584 7.92346 0.038047 0.016249 0.048858 3.85071 1.43774 15.54186 -0.049081 0.001920 -0.039240 5.33828 4.79881 2.48351 0.016285 0.009529 -0.050787 5.66636 5.67604 10.26968 -0.175448 0.025090 -0.311063 7.98832 6.81285 5.89714 -0.019299 0.073476 -0.067797 8.02890 7.00590 13.74898 -0.081324 -0.010484 0.058842 6.31671 7.20436 2.52549 0.008144 -0.000773 -0.031990 6.25662 8.12866 9.63391 -0.009926 0.110051 -0.060051 8.60621 9.23844 6.60336 0.004978 -0.079675 -0.066121 8.62755 9.53739 13.90258 -0.026307 -0.008780 0.012251 9.53717 8.16664 4.29089 0.095710 -0.004126 -0.075928 9.06503 8.10797 11.39279 -0.829238 0.201065 1.834079 7.01990 8.89665 4.49628 -0.083210 0.052879 -0.079343 6.69656 8.85627 12.17038 0.022443 -0.003025 0.034588 7.50172 6.09504 8.43550 0.002522 -0.018093 -0.028326 6.53944 5.57317 15.56329 0.150069 0.088658 -0.085388 5.00684 6.67406 7.83667 -0.032458 0.013729 -0.082562 3.89157 6.02744 15.81461 -0.210507 0.415878 0.267191 5.48088 3.28247 16.41606 -0.095124 -0.129851 -0.030211 5.30632 2.70124 13.76776 0.005176 0.046382 0.029937 8.10410 7.62307 16.38500 -0.018056 -0.002283 -0.022608 1.17832 3.55553 15.74032 0.012723 0.011663 -0.002167 1.55485 6.33955 14.56696 -0.087412 0.056584 -0.073089 7.37042 4.23467 17.79941 0.348616 -0.461035 0.205729 5.12590 5.57708 17.96979 0.235352 -0.304094 -0.726820 0.94317 1.12583 2.52410 -0.000730 -0.005484 0.006290 1.88421 2.93589 1.71068 0.007091 -0.012252 0.020652 0.87289 5.99837 2.57787 -0.000319 -0.008110 0.011625 1.98471 7.71363 1.67129 0.001322 -0.009731 0.035121 5.71013 0.85173 2.54231 0.001217 -0.014727 -0.011517 6.65283 2.60701 1.68821 0.001986 -0.006596 0.026290 5.71277 5.72099 2.54868 0.005614 -0.006721 0.008974 6.70632 7.45709 1.67235 0.007911 -0.012024 0.031532 5.98251 2.27132 13.19587 -0.037935 0.001378 0.059741 0.79175 0.17935 14.48664 0.019114 0.014083 0.008062 7.50527 8.38433 16.29290 0.024545 -0.022617 0.019547 1.42129 2.60515 15.75817 0.001179 0.009297 -0.003194 1.03882 6.01797 15.33117 -0.070916 0.004842 0.049592 8.07690 4.87095 17.94950 0.335009 0.274989 0.081362 5.36960 5.43304 18.89518 0.164743 -0.109579 0.115641 3.62433 6.68865 16.49058 0.182419 -0.507274 -0.510197 ----------------------------------------------------------------------------------- total drift: -0.022829 -0.012764 0.024806 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5372458544 eV energy without entropy= -846.6833102152 energy(sigma->0) = -846.58593397 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.630 0.982 0.499 2.110 4 0.627 0.982 0.504 2.113 5 0.623 0.993 0.528 2.144 6 0.619 0.975 0.509 2.103 7 0.606 0.925 0.468 1.999 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 2.131 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.120 13 0.619 0.974 0.508 2.102 14 0.628 1.001 0.529 2.158 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 0.989 0.520 2.132 20 0.617 0.981 0.520 2.118 21 0.637 1.034 0.559 2.229 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.617 0.929 0.454 2.000 25 0.629 0.983 0.501 2.112 26 0.615 0.965 0.502 2.082 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 0.624 0.969 0.489 2.083 31 0.621 0.951 0.472 2.043 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 1.237 2.973 0.006 4.215 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 2.996 0.006 4.239 40 1.235 2.990 0.006 4.230 41 1.235 2.974 0.005 4.214 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 2.969 0.010 4.218 46 1.230 3.006 0.005 4.241 47 1.236 2.959 0.006 4.201 48 1.239 2.972 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 2.992 0.007 4.238 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 2.986 0.007 4.233 56 1.235 2.990 0.006 4.231 57 1.232 3.006 0.005 4.244 58 1.234 2.992 0.005 4.231 59 1.234 2.995 0.005 4.234 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.242 2.947 0.006 4.196 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 2.988 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 2.997 0.007 4.245 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 3.000 0.006 4.244 75 1.231 3.006 0.005 4.242 76 1.241 2.947 0.007 4.195 77 1.231 3.006 0.005 4.241 78 1.242 2.971 0.007 4.221 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 2.962 0.004 4.194 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 2.949 0.005 4.188 87 1.229 3.008 0.004 4.242 88 1.238 2.959 0.006 4.202 89 1.233 2.993 0.005 4.232 90 1.229 2.980 0.004 4.214 91 1.231 3.009 0.005 4.245 92 1.240 2.967 0.007 4.214 93 1.230 3.008 0.005 4.243 94 1.241 2.965 0.010 4.216 95 1.229 3.003 0.005 4.237 96 1.246 2.976 0.011 4.233 97 1.244 2.953 0.011 4.207 98 1.247 2.955 0.011 4.213 99 1.245 2.962 0.010 4.217 100 1.244 2.968 0.011 4.224 101 1.246 2.940 0.011 4.197 102 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 0.147 0.006 0.000 0.154 111 0.147 0.006 0.000 0.153 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.149 0.006 0.000 0.156 115 0.156 0.006 0.000 0.162 116 0.156 0.006 0.000 0.162 117 0.148 0.005 0.000 0.154 -------------------------------------------------- tot 108.14 239.27 16.09 363.50 total amount of memory used by VASP MPI-rank0 426140. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12074. 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): 1107.187 User time (sec): 882.034 System time (sec): 225.153 Elapsed time (sec): 1107.973 Maximum memory used (kb): 948508. Average memory used (kb): N/A Minor page faults: 364940 Major page faults: 0 Voluntary context switches: 26324