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 2025.06.30 20:32:26 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 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.371 0.123 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 1.65 4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.091 0.381 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.343 0.348 0.537- 39 1.63 43 1.64 35 1.65 41 1.67 8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.323 0.593 0.616- 39 1.62 99 1.64 51 1.64 94 1.65 11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.086 0.875 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.343 0.840 0.539- 51 1.61 57 1.62 55 1.63 59 1.63 15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.814 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.597 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.836 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.817 0.656 0.651- 92 1.63 97 1.64 82 1.65 62 1.68 25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.839 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71 29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.544 0.216 0.651- 95 1.60 78 1.62 96 1.64 76 1.67 31 0.594 0.499 0.706- 100 1.56 92 1.59 95 1.60 94 2.21 32 0.069 0.017 0.103- 102 1.00 11 1.61 33 0.079 0.030 0.438- 12 1.62 1 1.63 34 0.299 0.242 0.268- 2 1.63 6 1.63 35 0.303 0.187 0.552- 3 1.64 7 1.65 36 0.152 0.270 0.108- 103 0.97 4 1.67 37 0.153 0.278 0.415- 1 1.62 5 1.62 38 0.415 0.491 0.268- 9 1.62 6 1.63 39 0.357 0.438 0.595- 10 1.62 7 1.63 40 0.462 0.310 0.184- 6 1.63 18 1.63 41 0.446 0.376 0.481- 19 1.62 7 1.67 42 0.220 0.437 0.194- 6 1.63 4 1.63 43 0.196 0.407 0.514- 5 1.60 7 1.64 44 0.265 0.072 0.356- 1 1.63 2 1.63 45 0.152 0.072 0.637- 111 0.98 3 1.63 46 0.011 0.146 0.336- 16 1.62 1 1.62 47 0.897 0.230 0.658- 17 1.65 29 1.68 48 0.048 0.522 0.110- 104 1.00 4 1.61 49 0.068 0.528 0.431- 5 1.63 8 1.63 50 0.306 0.744 0.268- 9 1.63 13 1.63 51 0.377 0.688 0.562- 14 1.61 10 1.64 52 0.163 0.764 0.107- 105 0.97 11 1.67 53 0.141 0.780 0.412- 12 1.62 8 1.62 54 0.419 0.994 0.268- 2 1.63 13 1.63 55 0.375 0.944 0.592- 3 1.62 14 1.63 56 0.474 0.811 0.186- 13 1.63 25 1.63 57 0.437 0.872 0.484- 14 1.62 26 1.62 58 0.231 0.936 0.192- 13 1.62 11 1.63 59 0.184 0.865 0.520- 12 1.63 14 1.63 60 0.274 0.579 0.358- 8 1.63 9 1.63 61 0.026 0.644 0.327- 23 1.62 8 1.62 62 0.925 0.540 0.678- 29 1.67 24 1.68 63 0.555 0.989 0.105- 106 1.00 25 1.61 64 0.573 0.082 0.442- 26 1.62 15 1.63 65 0.815 0.196 0.256- 16 1.62 20 1.62 66 0.783 0.200 0.556- 21 1.64 17 1.64 67 0.648 0.238 0.108- 107 0.97 18 1.67 68 0.656 0.326 0.410- 15 1.63 19 1.63 69 0.876 0.446 0.284- 23 1.62 20 1.62 70 0.920 0.428 0.586- 21 1.61 29 1.63 71 0.972 0.331 0.186- 20 1.62 4 1.62 72 0.944 0.328 0.487- 21 1.57 5 1.63 73 0.714 0.407 0.195- 20 1.62 18 1.63 74 0.703 0.436 0.515- 21 1.60 19 1.63 75 0.756 0.099 0.360- 15 1.62 16 1.62 76 0.668 0.098 0.651- 17 1.65 30 1.67 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.394 0.150 0.662- 30 1.62 3 1.65 79 0.552 0.490 0.106- 108 1.00 18 1.61 80 0.585 0.580 0.438- 19 1.62 22 1.62 81 0.823 0.697 0.251- 23 1.62 27 1.63 82 0.833 0.718 0.586- 28 1.65 24 1.65 83 0.652 0.737 0.108- 109 0.97 25 1.66 84 0.646 0.832 0.411- 26 1.62 22 1.62 85 0.887 0.946 0.282- 16 1.62 27 1.63 86 0.886 0.978 0.594- 17 1.66 28 1.71 87 0.982 0.836 0.183- 27 1.62 11 1.62 88 0.934 0.830 0.486- 12 1.63 28 1.68 89 0.724 0.911 0.192- 27 1.62 25 1.63 90 0.691 0.907 0.519- 28 1.64 26 1.66 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.671 0.575 0.655- 31 1.59 24 1.63 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.406 0.605 0.677- 10 1.65 31 2.21 95 0.569 0.338 0.695- 31 1.60 30 1.60 96 0.542 0.270 0.584- 110 0.98 30 1.64 97 0.829 0.779 0.699- 112 0.97 24 1.64 98 0.121 0.366 0.673- 113 0.98 29 1.62 99 0.165 0.646 0.626- 114 0.97 10 1.64 100 0.686 0.488 0.760- 115 0.93 31 1.56 101 0.435 0.641 0.782- 116 1.05 102 0.100 0.113 0.107- 32 1.00 103 0.197 0.299 0.073- 36 0.97 104 0.093 0.613 0.110- 48 1.00 105 0.207 0.790 0.071- 52 0.97 106 0.590 0.085 0.108- 63 1.00 107 0.686 0.265 0.072- 67 0.97 108 0.590 0.585 0.109- 79 1.00 109 0.692 0.763 0.071- 83 0.97 110 0.614 0.228 0.560- 96 0.98 111 0.082 0.015 0.619- 45 0.98 112 0.768 0.858 0.695- 97 0.97 113 0.148 0.269 0.675- 98 0.98 114 0.119 0.613 0.660- 99 0.97 115 0.773 0.519 0.770- 100 0.93 116 0.508 0.598 0.809- 101 1.05 117 0.352 0.696 0.731- 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) 0.125458640 0.129440610 0.386015120 0.371127790 0.123339160 0.307150860 0.303566890 0.088587840 0.609014470 0.097837850 0.396884080 0.149675610 0.090833690 0.381338180 0.462566510 0.348877110 0.370226080 0.228628800 0.343116830 0.347526360 0.536649320 0.126263950 0.630565070 0.381973250 0.377020630 0.623635060 0.306661370 0.323103090 0.593487100 0.615791770 0.110924510 0.895398760 0.146582620 0.085695800 0.875370290 0.463563250 0.357028540 0.871129810 0.228494140 0.343216900 0.839802880 0.538943670 0.622203930 0.172576020 0.386729050 0.866874770 0.098288940 0.308200490 0.813577960 0.121292210 0.616616480 0.594074430 0.368386390 0.148537670 0.597427490 0.424065810 0.460984870 0.844310140 0.346934370 0.229486500 0.835878930 0.353044660 0.536010950 0.629582630 0.678201850 0.385145050 0.873272220 0.604005720 0.305074550 0.816757420 0.656447180 0.651351950 0.601381020 0.868912000 0.147600060 0.587447680 0.924258020 0.463225340 0.854407730 0.849685990 0.226434890 0.838714950 0.855590820 0.544811230 0.964858940 0.387122760 0.650880850 0.544201040 0.216110550 0.650514050 0.593568500 0.498764910 0.705687890 0.068880470 0.016597420 0.103352750 0.078795040 0.030116140 0.438489050 0.298766660 0.242137380 0.268415090 0.302512270 0.187194920 0.552433940 0.151710360 0.270056660 0.107601940 0.153480100 0.277950270 0.414990090 0.415466680 0.490956790 0.267892510 0.356855180 0.438275560 0.594931990 0.462478430 0.310303500 0.184092420 0.445737650 0.376314110 0.480661710 0.220011690 0.436887430 0.194407420 0.195714750 0.406585450 0.513772070 0.264636230 0.071637870 0.356300840 0.151650500 0.071665280 0.637378920 0.011309780 0.146078830 0.336132900 0.896799970 0.229964440 0.658106310 0.048084850 0.521716000 0.109715960 0.068196260 0.528471950 0.431273550 0.305619540 0.743536570 0.268238630 0.376918720 0.688036870 0.562301380 0.163098530 0.763997970 0.106660480 0.141341520 0.779670260 0.412131620 0.419051070 0.993628100 0.268306190 0.374843240 0.944072290 0.591612740 0.473896150 0.810783380 0.185600020 0.437137360 0.871621810 0.483644420 0.230817350 0.936363140 0.192178080 0.184346730 0.865051250 0.519591880 0.274380060 0.578750610 0.358428320 0.026026410 0.643688400 0.326992240 0.925391740 0.539856930 0.678283560 0.555269620 0.989196100 0.104521440 0.572846940 0.081643320 0.441507980 0.814734990 0.196299270 0.256496980 0.783459380 0.200362580 0.556004140 0.647796590 0.238209030 0.108284560 0.656113790 0.326076100 0.410219240 0.876381810 0.446273250 0.283566260 0.920033610 0.428335780 0.586066610 0.972420920 0.330706880 0.185903040 0.943760340 0.327880310 0.487133410 0.713569880 0.406696550 0.194557140 0.703440660 0.435907860 0.514544420 0.756106810 0.098888730 0.359836870 0.667887320 0.097596550 0.650975300 0.505562790 0.187344010 0.337930610 0.394372990 0.150370570 0.662457920 0.551502030 0.490389150 0.105728730 0.585170850 0.580413760 0.438077880 0.823459700 0.697077910 0.251438030 0.832930220 0.718049090 0.585878620 0.651912480 0.737256710 0.107520710 0.645745510 0.832111690 0.410940420 0.886870190 0.946000990 0.281582690 0.886258350 0.977976100 0.593540990 0.982408670 0.836009010 0.182875660 0.933956330 0.829988440 0.486017190 0.724076780 0.910925840 0.191642820 0.690857100 0.907014890 0.519253680 0.773522520 0.623413830 0.359786520 0.671144960 0.575426390 0.655058470 0.517488120 0.682834440 0.334225970 0.405556800 0.604831080 0.677321600 0.569000660 0.338406600 0.695059040 0.541975250 0.269530300 0.583928880 0.829132710 0.779212820 0.698657100 0.120802890 0.366062340 0.673169300 0.165497850 0.646332310 0.625872900 0.685968930 0.488236740 0.759979040 0.435275090 0.641179430 0.781726030 0.100458740 0.113454070 0.107461230 0.197031780 0.299209550 0.072740640 0.093246940 0.613493230 0.109756190 0.207345730 0.789519700 0.071059290 0.589663470 0.085324850 0.108238540 0.686406930 0.265457860 0.071781510 0.589933780 0.585027150 0.108510550 0.691895640 0.763191920 0.071104820 0.614442520 0.228269740 0.560369930 0.081755390 0.014774720 0.619059080 0.768034670 0.857517340 0.694765310 0.148145240 0.269381430 0.674648930 0.118504800 0.613188910 0.659871740 0.773378520 0.519124830 0.769797600 0.507809460 0.597622870 0.809458210 0.352144370 0.696424820 0.730811260 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) 0.12545864 0.12944061 0.38601512 0.37112779 0.12333916 0.30715086 0.30356689 0.08858784 0.60901447 0.09783785 0.39688408 0.14967561 0.09083369 0.38133818 0.46256651 0.34887711 0.37022608 0.22862880 0.34311683 0.34752636 0.53664932 0.12626395 0.63056507 0.38197325 0.37702063 0.62363506 0.30666137 0.32310309 0.59348710 0.61579177 0.11092451 0.89539876 0.14658262 0.08569580 0.87537029 0.46356325 0.35702854 0.87112981 0.22849414 0.34321690 0.83980288 0.53894367 0.62220393 0.17257602 0.38672905 0.86687477 0.09828894 0.30820049 0.81357796 0.12129221 0.61661648 0.59407443 0.36838639 0.14853767 0.59742749 0.42406581 0.46098487 0.84431014 0.34693437 0.22948650 0.83587893 0.35304466 0.53601095 0.62958263 0.67820185 0.38514505 0.87327222 0.60400572 0.30507455 0.81675742 0.65644718 0.65135195 0.60138102 0.86891200 0.14760006 0.58744768 0.92425802 0.46322534 0.85440773 0.84968599 0.22643489 0.83871495 0.85559082 0.54481123 0.96485894 0.38712276 0.65088085 0.54420104 0.21611055 0.65051405 0.59356850 0.49876491 0.70568789 0.06888047 0.01659742 0.10335275 0.07879504 0.03011614 0.43848905 0.29876666 0.24213738 0.26841509 0.30251227 0.18719492 0.55243394 0.15171036 0.27005666 0.10760194 0.15348010 0.27795027 0.41499009 0.41546668 0.49095679 0.26789251 0.35685518 0.43827556 0.59493199 0.46247843 0.31030350 0.18409242 0.44573765 0.37631411 0.48066171 0.22001169 0.43688743 0.19440742 0.19571475 0.40658545 0.51377207 0.26463623 0.07163787 0.35630084 0.15165050 0.07166528 0.63737892 0.01130978 0.14607883 0.33613290 0.89679997 0.22996444 0.65810631 0.04808485 0.52171600 0.10971596 0.06819626 0.52847195 0.43127355 0.30561954 0.74353657 0.26823863 0.37691872 0.68803687 0.56230138 0.16309853 0.76399797 0.10666048 0.14134152 0.77967026 0.41213162 0.41905107 0.99362810 0.26830619 0.37484324 0.94407229 0.59161274 0.47389615 0.81078338 0.18560002 0.43713736 0.87162181 0.48364442 0.23081735 0.93636314 0.19217808 0.18434673 0.86505125 0.51959188 0.27438006 0.57875061 0.35842832 0.02602641 0.64368840 0.32699224 0.92539174 0.53985693 0.67828356 0.55526962 0.98919610 0.10452144 0.57284694 0.08164332 0.44150798 0.81473499 0.19629927 0.25649698 0.78345938 0.20036258 0.55600414 0.64779659 0.23820903 0.10828456 0.65611379 0.32607610 0.41021924 0.87638181 0.44627325 0.28356626 0.92003361 0.42833578 0.58606661 0.97242092 0.33070688 0.18590304 0.94376034 0.32788031 0.48713341 0.71356988 0.40669655 0.19455714 0.70344066 0.43590786 0.51454442 0.75610681 0.09888873 0.35983687 0.66788732 0.09759655 0.65097530 0.50556279 0.18734401 0.33793061 0.39437299 0.15037057 0.66245792 0.55150203 0.49038915 0.10572873 0.58517085 0.58041376 0.43807788 0.82345970 0.69707791 0.25143803 0.83293022 0.71804909 0.58587862 0.65191248 0.73725671 0.10752071 0.64574551 0.83211169 0.41094042 0.88687019 0.94600099 0.28158269 0.88625835 0.97797610 0.59354099 0.98240867 0.83600901 0.18287566 0.93395633 0.82998844 0.48601719 0.72407678 0.91092584 0.19164282 0.69085710 0.90701489 0.51925368 0.77352252 0.62341383 0.35978652 0.67114496 0.57542639 0.65505847 0.51748812 0.68283444 0.33422597 0.40555680 0.60483108 0.67732160 0.56900066 0.33840660 0.69505904 0.54197525 0.26953030 0.58392888 0.82913271 0.77921282 0.69865710 0.12080289 0.36606234 0.67316930 0.16549785 0.64633231 0.62587290 0.68596893 0.48823674 0.75997904 0.43527509 0.64117943 0.78172603 0.10045874 0.11345407 0.10746123 0.19703178 0.29920955 0.07274064 0.09324694 0.61349323 0.10975619 0.20734573 0.78951970 0.07105929 0.58966347 0.08532485 0.10823854 0.68640693 0.26545786 0.07178151 0.58993378 0.58502715 0.10851055 0.69189564 0.76319192 0.07110482 0.61444252 0.22826974 0.56036993 0.08175539 0.01477472 0.61905908 0.76803467 0.85751734 0.69476531 0.14814524 0.26938143 0.67464893 0.11850480 0.61318891 0.65987174 0.77337852 0.51912483 0.76979760 0.50780946 0.59762287 0.80945821 0.35214437 0.69642482 0.73081126 position of ions in cartesian coordinates (Angst): 1.22250913 1.26131072 9.04343871 3.61638795 1.20185624 7.19583206 2.95805292 0.86322826 14.26779612 0.95336332 3.86736548 3.50655229 0.88511254 3.71588125 10.83686017 3.39957020 3.60760140 5.35624237 3.34344019 3.38640806 12.57244854 1.23035633 6.14442782 8.94874707 3.67380967 6.07689959 7.18436444 3.14841990 5.78312822 14.42657253 1.08088392 8.72505205 3.43409071 0.83504730 8.52988822 10.86021148 3.47900034 8.48856763 5.35308759 3.34441530 8.18330800 12.62619984 6.06295420 1.68163596 9.06016443 8.44710516 0.95775888 7.22042246 7.92776399 1.18191011 14.44589358 5.78885135 3.58967487 3.47989300 5.82152464 4.13223295 10.79980602 8.22722818 3.38063952 5.37633629 8.14507178 3.44018014 12.55749301 6.13485461 6.60861585 9.02305498 8.50944396 5.88562502 7.14718893 7.95874566 6.39663139 15.25966505 5.86004910 8.46695658 3.45792697 5.72427818 9.00626591 10.85229503 8.32562233 8.27961219 5.30484414 8.17270686 8.33715074 12.76366316 9.40189427 3.77224805 15.24862827 5.30286908 2.10585035 15.24003500 5.78392141 4.86012489 16.53263007 0.67119334 0.16173057 2.42131515 0.76780408 0.29346131 10.27278115 2.91127794 2.35946411 6.28834284 2.94777636 1.82408720 12.94224557 1.47831430 2.63151851 2.52086382 1.49555921 2.70843637 9.72225503 4.04844028 4.78404007 6.27610000 3.47731107 4.27069730 13.93787628 4.50653782 3.02369660 4.31285831 4.34341030 3.66692511 11.26078873 2.14386431 4.25717092 4.55451483 1.90710715 3.96189873 12.03648765 2.57870011 0.69806233 8.34730206 1.47773100 0.69832942 14.93230938 0.11020612 1.42343886 7.87481402 8.73870588 2.24084709 15.41790404 0.46855417 5.08376765 2.57039040 0.66452618 5.14959979 10.10373872 2.97805460 7.24525827 6.28420879 3.67281662 6.70445143 13.17341679 1.58928427 7.44464070 2.49880759 1.37727700 7.59735651 9.65528771 4.08336772 9.68223017 6.28579156 3.65259248 9.19934250 13.86011396 4.61779573 7.90053271 4.34817788 4.25960632 8.49336184 11.33066671 2.24915812 9.12422207 4.50228656 1.79633353 8.42933620 12.17283230 2.67364711 5.63953114 8.39714398 0.25360967 6.27230575 7.66066956 9.01731324 5.26053868 15.89061019 5.41072486 9.63904334 2.44869485 5.58200389 0.79555864 10.34350767 7.93903846 1.91280290 6.00912917 7.63427891 1.95239710 13.02588707 6.31233727 2.32118502 2.53685602 6.39338273 3.17738986 9.61048508 8.53974480 4.34862936 6.64329960 8.96510191 4.17384091 13.73018100 9.47558062 3.22251366 4.35527693 9.19630276 3.19497066 11.41240565 6.95325325 3.96298133 4.55802242 6.85455089 4.24762568 12.05458202 7.36774671 0.96360343 8.43014304 6.50810777 0.95101201 15.25084102 4.92636561 1.82553998 7.91693019 3.84289661 1.46525895 15.51985216 5.37401226 4.77850880 2.47697885 5.70209202 5.65573741 10.26314839 8.02405482 6.79255022 5.89060971 8.11633860 6.99690011 13.72577683 6.35244382 7.18406530 2.51896079 6.29235089 8.10836258 9.62738066 8.64194693 9.21813637 6.59682915 8.63598497 9.52971207 13.90528838 9.57290445 8.14633932 4.28435244 9.10076935 8.08767296 11.38625520 7.05563585 8.87635288 4.48974666 6.73193266 8.83824333 12.16490905 7.53745096 6.07474385 8.42896346 6.53985126 5.60713888 15.34650022 5.04256984 6.65375729 7.83013907 3.95187524 5.89366759 15.86807370 5.54452451 3.29754220 16.28362077 5.28118027 2.62638949 13.68009894 8.07933445 7.59289907 16.36791497 1.17714202 3.56702858 15.77079495 1.61266401 6.29806885 14.66275002 6.68430076 4.75753503 17.80454576 4.24145976 6.24785754 18.31402728 0.97890211 1.10553276 2.51756731 1.91994071 2.91559360 1.70414444 0.90862802 5.97807435 2.57133290 2.02044314 7.69333260 1.66475431 5.74586954 0.83143264 2.53577788 6.68856878 2.58670633 1.68167425 5.74850353 5.70069176 2.54215044 6.74205252 7.43678629 1.66582097 5.98732454 2.22433339 13.12816740 0.79665068 0.14396960 14.50311803 7.48397560 8.35592337 16.27673936 1.44357463 2.62493886 15.80545924 1.15474869 5.97510896 15.45926397 7.53604778 5.05851846 18.03457184 4.94825788 5.82342848 18.96372792 3.43140743 6.78618630 17.12121234 -------------------------------------------------------------------------------------------------------- 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 426139. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12073. 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 1345 Maximum index for augmentation-charges 1358 (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) : 0.4227900E+04 (-0.2385375E+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 = 45999.07533087 -Hartree energ DENC = -76118.24119038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.95480157 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.03180748 eigenvalues EBANDS = -1924.98114113 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.89952481 eV energy without entropy = 4227.86771733 energy(sigma->0) = 4227.88892232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3351 total energy-change (2. order) :-0.4651759E+04 (-0.4553777E+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 = 45999.07533087 -Hartree energ DENC = -76118.24119038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.95480157 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01267635 eigenvalues EBANDS = -6576.72123867 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.85970387 eV energy without entropy = -423.87238021 energy(sigma->0) = -423.86392931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5145332E+03 (-0.5121442E+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 = 45999.07533087 -Hartree energ DENC = -76118.24119038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.95480157 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02507691 eigenvalues EBANDS = -7091.26682822 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -938.39289284 eV energy without entropy = -938.41796976 energy(sigma->0) = -938.40125181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.1240241E+02 (-0.1235594E+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 = 45999.07533087 -Hartree energ DENC = -76118.24119038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.95480157 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02522563 eigenvalues EBANDS = -7103.66938946 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -950.79530536 eV energy without entropy = -950.82053099 energy(sigma->0) = -950.80371390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.3959590E+00 (-0.3954372E+00) number of electron 560.0000195 magnetization augmentation part 51.8961742 magnetization Broyden mixing: rms(total) = 0.81453E+01 rms(broyden)= 0.81397E+01 rms(prec ) = 0.84599E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.07533087 -Hartree energ DENC = -76118.24119038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.95480157 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02526507 eigenvalues EBANDS = -7104.06538791 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -951.19126438 eV energy without entropy = -951.21652944 energy(sigma->0) = -951.19968607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1089722E+03 (-0.4749862E+02) number of electron 560.0000168 magnetization augmentation part 42.1558663 magnetization Broyden mixing: rms(total) = 0.37750E+01 rms(broyden)= 0.37726E+01 rms(prec ) = 0.38080E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1275 1.1275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.07533087 -Hartree energ DENC = -77431.10168254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1798.98783199 PAW double counting = 45914.26250245 -45517.68640881 entropy T*S EENTRO = 0.02021366 eigenvalues EBANDS = -5742.49406081 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.21910219 eV energy without entropy = -842.23931585 energy(sigma->0) = -842.22584008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3480 total energy-change (2. order) : 0.5346887E+00 (-0.1465123E+01) number of electron 560.0000166 magnetization augmentation part 41.5382099 magnetization Broyden mixing: rms(total) = 0.14656E+01 rms(broyden)= 0.14654E+01 rms(prec ) = 0.14940E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2711 1.2711 1.2711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.07533087 -Hartree energ DENC = -77635.11781754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1809.50764270 PAW double counting = 65425.46818835 -65028.47618492 entropy T*S EENTRO = 0.02181699 eigenvalues EBANDS = -5548.88056096 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.68441352 eV energy without entropy = -841.70623051 energy(sigma->0) = -841.69168585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.3533503E+00 (-0.9869435E-01) number of electron 560.0000166 magnetization augmentation part 41.7073863 magnetization Broyden mixing: rms(total) = 0.60377E+00 rms(broyden)= 0.60374E+00 rms(prec ) = 0.62126E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5347 1.0781 1.0781 2.4478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.07533087 -Hartree energ DENC = -77736.48943697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1813.58311688 PAW double counting = 75539.51336860 -75142.65306913 entropy T*S EENTRO = 0.01758609 eigenvalues EBANDS = -5451.09513052 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.33106319 eV energy without entropy = -841.34864928 energy(sigma->0) = -841.33692522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.4179588E-01 (-0.4329224E-01) number of electron 560.0000166 magnetization augmentation part 41.6650763 magnetization Broyden mixing: rms(total) = 0.95596E-01 rms(broyden)= 0.95535E-01 rms(prec ) = 0.10780E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4222 2.5254 1.1411 1.1411 0.8811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.07533087 -Hartree energ DENC = -77856.81495507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1818.99282982 PAW double counting = 83155.55125504 -82759.17502351 entropy T*S EENTRO = 0.01672929 eigenvalues EBANDS = -5335.65260475 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.28926731 eV energy without entropy = -841.30599660 energy(sigma->0) = -841.29484374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) : 0.2375264E-02 (-0.7674574E-02) number of electron 560.0000166 magnetization augmentation part 41.6197667 magnetization Broyden mixing: rms(total) = 0.66788E-01 rms(broyden)= 0.66750E-01 rms(prec ) = 0.76192E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3781 2.5523 1.6056 1.0167 1.0167 0.6993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.07533087 -Hartree energ DENC = -77880.86406823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.72176313 PAW double counting = 83138.33625313 -82741.97554744 entropy T*S EENTRO = 0.01527029 eigenvalues EBANDS = -5312.31306480 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.28689204 eV energy without entropy = -841.30216234 energy(sigma->0) = -841.29198214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.1977739E-02 (-0.1067594E-02) number of electron 560.0000166 magnetization augmentation part 41.6229705 magnetization Broyden mixing: rms(total) = 0.33168E-01 rms(broyden)= 0.33163E-01 rms(prec ) = 0.43391E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4317 2.5742 2.1125 1.0573 1.0573 0.9941 0.7946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.07533087 -Hartree energ DENC = -77897.37851469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.93919984 PAW double counting = 82808.28624253 -82411.83481542 entropy T*S EENTRO = 0.01512527 eigenvalues EBANDS = -5296.10465369 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.28491430 eV energy without entropy = -841.30003957 energy(sigma->0) = -841.28995606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.1661312E-02 (-0.6133578E-03) number of electron 560.0000166 magnetization augmentation part 41.6246911 magnetization Broyden mixing: rms(total) = 0.12987E-01 rms(broyden)= 0.12978E-01 rms(prec ) = 0.23541E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4946 2.9175 2.5338 1.1417 1.1417 0.9692 0.9692 0.7893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.07533087 -Hartree energ DENC = -77914.05989237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.07686365 PAW double counting = 82527.12001573 -82130.59973131 entropy T*S EENTRO = 0.01495418 eigenvalues EBANDS = -5279.62796474 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.28325299 eV energy without entropy = -841.29820717 energy(sigma->0) = -841.28823772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1333603E-02 (-0.4994922E-03) number of electron 560.0000166 magnetization augmentation part 41.6276058 magnetization Broyden mixing: rms(total) = 0.12566E-01 rms(broyden)= 0.12558E-01 rms(prec ) = 0.17610E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4555 2.9148 2.5492 1.1449 1.1449 1.1447 1.1447 0.8003 0.8003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.07533087 -Hartree energ DENC = -77930.18912157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.16865833 PAW double counting = 82367.19658036 -81970.62722121 entropy T*S EENTRO = 0.01476263 eigenvalues EBANDS = -5263.64074700 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.28458659 eV energy without entropy = -841.29934922 energy(sigma->0) = -841.28950747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2856562E-02 (-0.2365374E-03) number of electron 560.0000166 magnetization augmentation part 41.6265937 magnetization Broyden mixing: rms(total) = 0.92775E-02 rms(broyden)= 0.92710E-02 rms(prec ) = 0.13097E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3892 2.9980 2.5452 1.4077 1.1137 1.1137 1.0766 0.8113 0.8113 0.6254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.07533087 -Hartree energ DENC = -77937.00729157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.19513050 PAW double counting = 82423.29884606 -82026.73767174 entropy T*S EENTRO = 0.01482138 eigenvalues EBANDS = -5256.84377965 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.28744316 eV energy without entropy = -841.30226453 energy(sigma->0) = -841.29238361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2738629E-02 (-0.5068452E-04) number of electron 560.0000166 magnetization augmentation part 41.6258474 magnetization Broyden mixing: rms(total) = 0.48948E-02 rms(broyden)= 0.48927E-02 rms(prec ) = 0.81459E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6525 4.6373 2.7582 2.4729 1.0121 1.0121 1.0777 1.0777 0.8105 0.8333 0.8333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.07533087 -Hartree energ DENC = -77943.10874749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.21834531 PAW double counting = 82462.66729518 -82066.10627426 entropy T*S EENTRO = 0.01484098 eigenvalues EBANDS = -5250.76814336 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.29018178 eV energy without entropy = -841.30502276 energy(sigma->0) = -841.29512878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.4517464E-02 (-0.1087818E-03) number of electron 560.0000166 magnetization augmentation part 41.6250601 magnetization Broyden mixing: rms(total) = 0.38756E-02 rms(broyden)= 0.38717E-02 rms(prec ) = 0.47102E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6534 5.1812 2.6801 2.5085 1.0154 1.0154 1.1082 1.1082 0.9920 0.9920 0.7932 0.7932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.07533087 -Hartree energ DENC = -77952.67856608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.24331301 PAW double counting = 82519.66916901 -82123.11188061 entropy T*S EENTRO = 0.01490357 eigenvalues EBANDS = -5241.22414001 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.29469925 eV energy without entropy = -841.30960282 energy(sigma->0) = -841.29966711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1203006E-02 (-0.3639451E-04) number of electron 560.0000166 magnetization augmentation part 41.6247774 magnetization Broyden mixing: rms(total) = 0.24639E-02 rms(broyden)= 0.24605E-02 rms(prec ) = 0.31062E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6341 5.5622 2.6904 2.4886 1.5532 1.0533 1.0533 0.9975 0.9975 0.9965 0.7935 0.7117 0.7117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.07533087 -Hartree energ DENC = -77954.16057830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.24539047 PAW double counting = 82507.17365647 -82110.61617042 entropy T*S EENTRO = 0.01491647 eigenvalues EBANDS = -5239.74561881 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.29590225 eV energy without entropy = -841.31081872 energy(sigma->0) = -841.30087441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2643 total energy-change (2. order) :-0.8699277E-03 (-0.3476563E-05) number of electron 560.0000166 magnetization augmentation part 41.6247734 magnetization Broyden mixing: rms(total) = 0.16669E-02 rms(broyden)= 0.16664E-02 rms(prec ) = 0.21139E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7525 6.4329 2.9462 2.5139 2.2785 0.9597 0.9597 1.0759 1.0759 0.9934 0.9934 0.9824 0.7854 0.7854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.07533087 -Hartree energ DENC = -77954.91004187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.24205604 PAW double counting = 82498.23937493 -82101.68189741 entropy T*S EENTRO = 0.01494195 eigenvalues EBANDS = -5238.99370769 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.29677218 eV energy without entropy = -841.31171414 energy(sigma->0) = -841.30175283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2751 total energy-change (2. order) :-0.7625884E-03 (-0.5529007E-05) number of electron 560.0000166 magnetization augmentation part 41.6250436 magnetization Broyden mixing: rms(total) = 0.68608E-03 rms(broyden)= 0.68478E-03 rms(prec ) = 0.89887E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8090 7.1938 3.3833 2.5763 2.3834 1.3374 1.0126 1.0126 1.0783 1.0783 0.9796 0.8106 0.8106 0.8349 0.8349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.07533087 -Hartree energ DENC = -77955.65856381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.23686898 PAW double counting = 82496.40591660 -82099.84811908 entropy T*S EENTRO = 0.01496776 eigenvalues EBANDS = -5238.24110709 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.29753477 eV energy without entropy = -841.31250253 energy(sigma->0) = -841.30252402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2670 total energy-change (2. order) :-0.1863370E-03 (-0.3104726E-05) number of electron 560.0000166 magnetization augmentation part 41.6251208 magnetization Broyden mixing: rms(total) = 0.59910E-03 rms(broyden)= 0.59801E-03 rms(prec ) = 0.69425E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7908 7.4590 3.5753 2.6534 2.4244 1.0361 1.0361 1.1431 1.1431 1.1351 1.1351 0.9588 0.8225 0.8225 0.7584 0.7584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.07533087 -Hartree energ DENC = -77955.80446617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.23661478 PAW double counting = 82496.99318651 -82100.43529130 entropy T*S EENTRO = 0.01497582 eigenvalues EBANDS = -5238.09524260 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.29772111 eV energy without entropy = -841.31269693 energy(sigma->0) = -841.30271305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.5763119E-04 (-0.5062859E-06) number of electron 560.0000166 magnetization augmentation part 41.6250664 magnetization Broyden mixing: rms(total) = 0.38166E-03 rms(broyden)= 0.38155E-03 rms(prec ) = 0.44485E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7800 7.4920 3.7094 2.6488 2.4090 1.4788 1.2551 1.2032 1.2032 1.0066 1.0066 0.8102 0.8102 0.9197 0.9197 0.8037 0.8037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.07533087 -Hartree energ DENC = -77955.86518679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.23787902 PAW double counting = 82496.01001094 -82099.45182612 entropy T*S EENTRO = 0.01497598 eigenvalues EBANDS = -5238.03613364 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.29777874 eV energy without entropy = -841.31275472 energy(sigma->0) = -841.30277073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.2784614E-04 (-0.1909119E-06) number of electron 560.0000166 magnetization augmentation part 41.6250405 magnetization Broyden mixing: rms(total) = 0.23147E-03 rms(broyden)= 0.23138E-03 rms(prec ) = 0.27913E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8599 7.7818 4.4890 2.8129 2.5510 2.1441 1.1052 1.1052 1.1023 1.1023 1.2174 1.0708 1.0708 0.8163 0.8163 0.8571 0.7880 0.7880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.07533087 -Hartree energ DENC = -77955.89052661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.23843176 PAW double counting = 82496.34810513 -82099.78976751 entropy T*S EENTRO = 0.01497621 eigenvalues EBANDS = -5238.01152743 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.29780658 eV energy without entropy = -841.31278279 energy(sigma->0) = -841.30279865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.1895920E-04 (-0.1719506E-06) number of electron 560.0000166 magnetization augmentation part 41.6250167 magnetization Broyden mixing: rms(total) = 0.93306E-04 rms(broyden)= 0.93186E-04 rms(prec ) = 0.11639E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8525 7.9258 4.6126 2.9153 2.5172 2.2327 1.4314 1.0758 1.0758 1.1191 1.1191 1.1480 1.1480 0.9417 0.8192 0.8192 0.8208 0.8118 0.8118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.07533087 -Hartree energ DENC = -77955.92031051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.23918481 PAW double counting = 82496.25916683 -82099.70062758 entropy T*S EENTRO = 0.01497682 eigenvalues EBANDS = -5237.98271778 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.29782554 eV energy without entropy = -841.31280237 energy(sigma->0) = -841.30281782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.2551242E-05 (-0.1004584E-06) number of electron 560.0000166 magnetization augmentation part 41.6250167 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45999.07533087 -Hartree energ DENC = -77955.93458830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.23934855 PAW double counting = 82496.50291072 -82099.94436954 entropy T*S EENTRO = 0.01497703 eigenvalues EBANDS = -5237.96860842 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.29782810 eV energy without entropy = -841.31280513 energy(sigma->0) = -841.30282044 -------------------------------------------------------------------------------------------------------- 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 -90.2601 2 -90.2754 3 -90.1846 4 -89.9703 5 -90.0226 6 -90.2177 7 -90.2974 8 -90.1525 9 -90.2214 10 -89.6546 11 -89.9442 12 -90.3611 13 -90.2054 14 -90.1506 15 -90.4091 16 -90.2561 17 -91.1425 18 -89.9839 19 -90.3396 20 -90.1890 21 -90.4102 22 -90.2011 23 -90.1535 24 -90.7116 25 -89.9633 26 -90.5101 27 -90.1838 28 -91.1948 29 -90.7696 30 -90.6144 31 -91.0278 32 -75.4675 33 -76.2465 34 -76.1376 35 -75.9670 36 -76.4814 37 -76.0701 38 -76.1318 39 -75.7101 40 -76.0677 41 -76.1907 42 -76.0760 43 -75.6855 44 -76.1586 45 -76.2756 46 -76.1617 47 -76.7078 48 -75.4956 49 -75.9520 50 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0.522597 1.08088 8.72505 3.43409 0.004402 -0.011429 -0.010710 0.83505 8.52989 10.86021 0.330568 -0.126524 -0.028616 3.47900 8.48857 5.35309 -0.011866 -0.034304 -0.045567 3.34442 8.18331 12.62620 -0.013109 0.016145 0.032740 6.06295 1.68164 9.06016 0.026675 -0.050499 -0.178705 8.44711 0.95776 7.22042 0.076794 -0.023714 -0.075887 7.92776 1.18191 14.44589 -0.004342 0.008100 0.014792 5.78885 3.58967 3.47989 0.041642 -0.025842 0.019115 5.82152 4.13223 10.79981 -0.293382 0.834116 -0.198220 8.22723 3.38064 5.37634 0.024324 0.047565 -0.053980 8.14507 3.44018 12.55749 0.010315 -0.010383 -0.032619 6.13485 6.60862 9.02305 -0.061438 -0.065401 0.137707 8.50944 5.88563 7.14719 0.061743 0.028878 0.049465 7.95875 6.39663 15.25967 0.361858 0.205765 -0.042874 5.86005 8.46696 3.45793 0.043280 -0.000414 0.030385 5.72428 9.00627 10.85230 0.302702 -0.667469 0.602413 8.32562 8.27961 5.30484 0.003885 0.011569 -0.077733 8.17271 8.33715 12.76366 0.028051 0.038034 -0.051000 9.40189 3.77225 15.24863 0.111933 -0.022785 -0.128599 5.30287 2.10585 15.24003 -0.210914 -0.541758 -0.376995 5.78392 4.86012 16.53263 -3.427852 1.944816 -0.380274 0.67119 0.16173 2.42132 -0.010425 -0.013398 0.005688 0.76780 0.29346 10.27278 -0.128072 0.020370 -0.093312 2.91128 2.35946 6.28834 0.003717 0.016071 0.019132 2.94778 1.82409 12.94225 0.014169 -0.029906 -0.036686 1.47831 2.63152 2.52086 0.007894 0.035317 -0.002899 1.49556 2.70844 9.72226 -0.028299 -0.161336 -0.096590 4.04844 4.78404 6.27610 0.023532 -0.081332 -0.023398 3.47731 4.27070 13.93788 0.012275 -0.014136 -0.016257 4.50654 3.02370 4.31286 0.035611 -0.021361 -0.005045 4.34341 3.66693 11.26079 -0.456538 -0.694483 1.252980 2.14386 4.25717 4.55451 -0.045918 0.021970 0.003391 1.90711 3.96190 12.03649 -0.016349 0.012286 -0.030284 2.57870 0.69806 8.34730 0.032996 -0.003032 -0.033790 1.47773 0.69833 14.93231 -0.022235 0.020122 0.022791 0.11021 1.42344 7.87481 -0.042929 0.024616 -0.043331 8.73871 2.24085 15.41790 -0.057461 0.067329 0.055537 0.46855 5.08377 2.57039 -0.005795 -0.010214 0.012271 0.66453 5.14960 10.10374 -0.262768 0.154701 -0.444360 2.97805 7.24526 6.28421 -0.015563 0.056800 -0.022679 3.67282 6.70445 13.17342 -0.018999 -0.069966 -0.049118 1.58928 7.44464 2.49881 0.003350 -0.004693 0.006732 1.37728 7.59736 9.65529 -0.035622 0.114216 0.021181 4.08337 9.68223 6.28579 0.021425 -0.035619 0.006448 3.65259 9.19934 13.86011 0.013534 0.009496 -0.023151 4.61780 7.90053 4.34818 0.020220 0.003157 0.013216 4.25961 8.49336 11.33067 0.328269 0.153767 -0.306258 2.24916 9.12422 4.50229 -0.028661 0.026031 0.013024 1.79633 8.42934 12.17283 -0.025041 0.013555 -0.013551 2.67365 5.63953 8.39714 0.062609 0.021743 -0.081206 0.25361 6.27231 7.66067 -0.018040 0.061329 -0.086831 9.01731 5.26054 15.89061 -0.025264 -0.100654 0.219746 5.41072 9.63904 2.44869 0.008475 -0.012661 -0.000447 5.58200 0.79556 10.34351 0.091289 -0.040553 0.229647 7.93904 1.91280 6.00913 -0.028478 0.032510 0.023299 7.63428 1.95240 13.02589 0.027484 0.006464 -0.008346 6.31234 2.32119 2.53686 -0.015099 0.020115 -0.002672 6.39338 3.17739 9.61049 0.082879 -0.058618 0.175906 8.53974 4.34863 6.64330 -0.012709 -0.095399 -0.050112 8.96510 4.17384 13.73018 -0.033233 -0.004743 -0.065987 9.47558 3.22251 4.35528 0.059474 -0.028612 -0.015392 9.19630 3.19497 11.41241 1.103512 -0.321133 -1.767660 6.95325 3.96298 4.55802 -0.050846 0.014667 -0.000546 6.85455 4.24763 12.05458 0.004222 0.017291 0.002662 7.36775 0.96360 8.43014 -0.083123 0.024641 0.064458 6.50811 0.95101 15.25084 0.046254 -0.000824 0.023928 4.92637 1.82554 7.91693 0.064531 0.014182 0.070051 3.84290 1.46526 15.51985 -0.126693 -0.096974 0.003812 5.37401 4.77851 2.47698 -0.005411 0.000074 -0.023080 5.70209 5.65574 10.26315 -0.175687 0.054242 -0.337585 8.02405 6.79255 5.89061 -0.033004 0.045537 -0.011056 8.11634 6.99690 13.72578 -0.005984 0.026206 -0.104433 6.35244 7.18407 2.51896 0.011230 0.013355 0.001079 6.29235 8.10836 9.62738 -0.001639 0.110837 -0.069102 8.64195 9.21814 6.59683 0.008847 -0.034616 0.003783 8.63598 9.52971 13.90529 -0.001591 -0.005903 0.003185 9.57290 8.14634 4.28435 0.067709 -0.025804 -0.000437 9.10077 8.08767 11.38626 -0.797135 0.306512 1.753747 7.05564 8.87635 4.48975 -0.065704 0.043697 -0.017815 6.73193 8.83824 12.16491 0.008540 -0.005014 0.000742 7.53745 6.07474 8.42896 -0.015744 -0.010658 -0.019736 6.53985 5.60714 15.34650 0.031700 0.469934 -1.229980 5.04257 6.65376 7.83014 -0.002411 0.020273 -0.059866 3.95188 5.89367 15.86807 0.240642 0.566283 1.388294 5.54452 3.29754 16.28362 -0.574172 -0.421818 -0.250752 5.28118 2.62639 13.68010 0.032476 0.078468 -0.123318 8.07933 7.59290 16.36791 -0.009527 0.022175 0.027199 1.17714 3.56703 15.77079 0.029753 -0.021708 0.011207 1.61266 6.29807 14.66275 -0.040040 0.044924 -0.076986 6.68430 4.75754 17.80455 -0.574579 -0.652502 2.072524 4.24146 6.24786 18.31403 0.930903 -0.911389 -0.225497 0.97890 1.10553 2.51757 0.002980 -0.016419 -0.010069 1.91994 2.91559 1.70414 0.007873 -0.015391 0.000306 0.90863 5.97807 2.57133 0.009869 0.008548 -0.006832 2.02044 7.69333 1.66475 0.001093 -0.014375 0.011147 5.74587 0.83143 2.53578 0.003224 -0.015051 -0.025131 6.68857 2.58671 1.68167 0.000633 -0.011698 0.007017 5.74850 5.70069 2.54215 0.013298 0.017075 -0.007179 6.74205 7.43679 1.66582 0.004467 -0.018028 0.009460 5.98732 2.22433 13.12817 0.037560 -0.018910 -0.026589 0.79665 0.14397 14.50312 0.009317 -0.005967 -0.003295 7.48398 8.35592 16.27674 -0.006237 -0.002060 0.038402 1.44357 2.62494 15.80546 0.025497 -0.000343 0.006496 1.15475 5.97511 15.45926 0.000326 -0.005115 0.060705 7.53605 5.05852 18.03457 1.668022 0.983491 0.287401 4.94826 5.82343 18.96373 -1.976635 1.562529 -1.756967 3.43141 6.78619 17.12121 3.210760 -3.035993 0.264859 ----------------------------------------------------------------------------------- total drift: 0.057384 0.040583 0.026160 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -841.2978280954 eV energy without entropy= -841.3128051257 energy(sigma->0) = -841.30282044 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.985 0.501 2.117 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.530 2.152 6 0.619 0.975 0.509 2.103 7 0.607 0.930 0.474 2.011 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.631 0.976 0.489 2.096 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.120 13 0.619 0.975 0.508 2.102 14 0.626 0.994 0.523 2.143 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.952 0.476 2.048 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.128 20 0.617 0.981 0.519 2.118 21 0.637 1.033 0.559 2.229 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.949 0.473 2.041 25 0.629 0.982 0.500 2.112 26 0.615 0.966 0.502 2.083 27 0.617 0.981 0.518 2.116 28 0.600 0.895 0.436 1.931 29 0.624 0.958 0.475 2.056 30 0.629 0.987 0.505 2.121 31 0.618 0.923 0.460 2.002 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.980 0.006 4.221 36 1.238 2.972 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.237 2.998 0.006 4.241 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.237 3.007 0.006 4.251 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.005 0.005 4.240 47 1.236 2.959 0.006 4.201 48 1.239 2.972 0.009 4.220 49 1.232 3.000 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.237 2.990 0.006 4.234 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.235 56 1.235 2.991 0.006 4.231 57 1.232 3.003 0.005 4.240 58 1.234 2.992 0.005 4.231 59 1.233 2.994 0.005 4.233 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.240 2.955 0.006 4.201 63 1.239 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.991 0.007 4.240 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.242 2.998 0.007 4.247 71 1.230 3.006 0.005 4.240 72 1.233 3.022 0.006 4.261 73 1.232 2.996 0.005 4.233 74 1.238 2.998 0.006 4.242 75 1.232 3.005 0.005 4.241 76 1.241 2.954 0.007 4.201 77 1.231 3.005 0.005 4.241 78 1.243 2.972 0.008 4.223 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.240 81 1.235 2.994 0.006 4.235 82 1.229 2.972 0.004 4.206 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.189 87 1.229 3.009 0.004 4.242 88 1.238 2.959 0.006 4.203 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.240 3.002 0.007 4.249 93 1.231 3.007 0.005 4.242 94 1.256 2.833 0.005 4.093 95 1.234 3.011 0.005 4.251 96 1.246 2.985 0.011 4.241 97 1.243 2.956 0.011 4.210 98 1.246 2.957 0.011 4.214 99 1.244 2.960 0.011 4.215 100 1.233 3.035 0.010 4.278 101 1.238 2.809 0.005 4.051 102 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 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.157 115 0.161 0.007 0.001 0.168 116 0.129 0.004 0.000 0.133 117 0.067 0.001 0.000 0.068 -------------------------------------------------- tot 108.05 239.17 16.11 363.32 total amount of memory used by VASP MPI-rank0 426139. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12073. 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): 1071.513 User time (sec): 873.984 System time (sec): 197.528 Elapsed time (sec): 1071.742 Maximum memory used (kb): 939820. Average memory used (kb): N/A Minor page faults: 309790 Major page faults: 0 Voluntary context switches: 22468