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 21:18:19 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 0.301 0.088 0.608- 55 1.63 45 1.63 35 1.64 78 1.64 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 1.59 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 0.346 0.536- 39 1.63 43 1.64 35 1.66 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 0.333 0.591 0.617- 39 1.62 94 1.63 51 1.65 99 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 88 1.63 59 1.63 13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.344 0.839 0.539- 51 1.61 55 1.62 57 1.62 59 1.64 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 0.811 0.125 0.618- 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 74 1.63 68 1.63 20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.836 0.354 0.536- 72 1.58 70 1.61 74 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 0.816 0.658 0.653- 92 1.61 97 1.65 82 1.67 62 1.69 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- 82 1.64 90 1.64 88 1.69 86 1.72 29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.538 0.225 0.651- 95 1.61 78 1.63 96 1.66 76 1.68 31 0.568 0.518 0.706- 95 1.66 92 1.67 100 1.68 94 1.73 101 2.07 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 0.300 0.185 0.551- 3 1.64 7 1.66 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 0.354 0.436 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 0.195 0.406 0.514- 5 1.59 7 1.64 44 0.265 0.072 0.356- 1 1.63 2 1.63 45 0.150 0.071 0.637- 111 0.97 3 1.63 46 0.011 0.146 0.336- 16 1.62 1 1.62 47 0.897 0.232 0.659- 17 1.65 29 1.67 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 0.382 0.688 0.563- 14 1.61 10 1.65 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 0.374 0.943 0.591- 14 1.62 3 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 0.185 0.862 0.519- 12 1.63 14 1.64 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 0.923 0.539 0.680- 29 1.66 24 1.69 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 0.202 0.557- 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 0.921 0.430 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 1.58 5 1.63 73 0.714 0.407 0.195- 20 1.62 18 1.63 74 0.704 0.437 0.514- 21 1.61 19 1.63 75 0.756 0.099 0.360- 15 1.62 16 1.62 76 0.665 0.107 0.653- 17 1.65 30 1.68 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.391 0.150 0.662- 30 1.63 3 1.64 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 0.835 0.720 0.587- 28 1.64 24 1.67 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 0.881 0.980 0.595- 17 1.66 28 1.72 87 0.982 0.836 0.183- 27 1.62 11 1.62 88 0.934 0.830 0.486- 12 1.63 28 1.69 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 0.669 0.583 0.655- 24 1.61 31 1.67 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.430 0.597 0.673- 10 1.63 31 1.73 95 0.551 0.350 0.695- 30 1.61 31 1.66 96 0.539 0.270 0.583- 110 0.98 30 1.66 97 0.834 0.782 0.699- 112 0.97 24 1.65 98 0.121 0.368 0.673- 113 0.98 29 1.62 99 0.178 0.651 0.631- 114 0.97 10 1.65 100 0.675 0.520 0.762- 115 0.97 31 1.68 101 0.439 0.582 0.771- 116 0.97 117 1.00 31 2.07 102 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 0.613 0.227 0.560- 96 0.98 111 0.079 0.015 0.619- 45 0.97 112 0.772 0.860 0.695- 97 0.97 113 0.149 0.271 0.674- 98 0.98 114 0.128 0.610 0.663- 99 0.97 115 0.773 0.529 0.756- 100 0.97 116 0.502 0.627 0.798- 101 0.97 117 0.385 0.649 0.747- 101 1.00 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 0.301215960 0.087625540 0.608264260 0.097837850 0.396884080 0.149675610 0.090833690 0.381338180 0.462566510 0.348877110 0.370226080 0.228628800 0.342725130 0.345572530 0.536349030 0.126263950 0.630565070 0.381973250 0.377020630 0.623635060 0.306661370 0.333226000 0.591394280 0.616686860 0.110924510 0.895398760 0.146582620 0.085695800 0.875370290 0.463563250 0.357028540 0.871129810 0.228494140 0.344288410 0.838549600 0.539216740 0.622203930 0.172576020 0.386729050 0.866874770 0.098288940 0.308200490 0.810503850 0.124823200 0.617871590 0.594074430 0.368386390 0.148537670 0.597427490 0.424065810 0.460984870 0.844310140 0.346934370 0.229486500 0.836265710 0.354177390 0.536253190 0.629582630 0.678201850 0.385145050 0.873272220 0.604005720 0.305074550 0.815831220 0.657929020 0.652503440 0.601381020 0.868912000 0.147600060 0.587447680 0.924258020 0.463225340 0.854407730 0.849685990 0.226434890 0.838542620 0.855957990 0.545472250 0.964525420 0.388319070 0.651018700 0.537911520 0.224545460 0.650958270 0.567913810 0.517609770 0.706264820 0.068880470 0.016597420 0.103352750 0.078795040 0.030116140 0.438489050 0.298766660 0.242137380 0.268415090 0.300353980 0.184644010 0.551242000 0.151710360 0.270056660 0.107601940 0.153480100 0.277950270 0.414990090 0.415466680 0.490956790 0.267892510 0.353671050 0.435635130 0.594710910 0.462478430 0.310303500 0.184092420 0.445737650 0.376314110 0.480661710 0.220011690 0.436887430 0.194407420 0.195368300 0.406271780 0.513607080 0.264636230 0.071637870 0.356300840 0.149554100 0.070857680 0.636910660 0.011309780 0.146078830 0.336132900 0.896614700 0.232043150 0.658778900 0.048084850 0.521716000 0.109715960 0.068196260 0.528471950 0.431273550 0.305619540 0.743536570 0.268238630 0.381676180 0.687960730 0.562733470 0.163098530 0.763997970 0.106660480 0.141341520 0.779670260 0.412131620 0.419051070 0.993628100 0.268306190 0.374410470 0.943219570 0.591285630 0.473896150 0.810783380 0.185600020 0.437137360 0.871621810 0.483644420 0.230817350 0.936363140 0.192178080 0.184544450 0.861763980 0.519483310 0.274380060 0.578750610 0.358428320 0.026026410 0.643688400 0.326992240 0.922986650 0.538816830 0.679796190 0.555269620 0.989196100 0.104521440 0.572846940 0.081643320 0.441507980 0.814734990 0.196299270 0.256496980 0.782955770 0.202369520 0.556583860 0.647796590 0.238209030 0.108284560 0.656113790 0.326076100 0.410219240 0.876381810 0.446273250 0.283566260 0.921172480 0.429677680 0.585932260 0.972420920 0.330706880 0.185903040 0.943760340 0.327880310 0.487133410 0.713569880 0.406696550 0.194557140 0.703661120 0.437469740 0.514352410 0.756106810 0.098888730 0.359836870 0.664882430 0.107477130 0.652751090 0.505562790 0.187344010 0.337930610 0.390633680 0.150406800 0.661646160 0.551502030 0.490389150 0.105728730 0.585170850 0.580413760 0.438077880 0.823459700 0.697077910 0.251438030 0.834863520 0.719559960 0.586543210 0.651912480 0.737256710 0.107520710 0.645745510 0.832111690 0.410940420 0.886870190 0.946000990 0.281582690 0.880918810 0.979587590 0.594945960 0.982408670 0.836009010 0.182875660 0.933956330 0.829988440 0.486017190 0.724076780 0.910925840 0.191642820 0.690630960 0.906933170 0.519264550 0.773522520 0.623413830 0.359786520 0.669285130 0.582860560 0.655482010 0.517488120 0.682834440 0.334225970 0.429889660 0.596880750 0.673495740 0.551356310 0.350223840 0.695020180 0.539158240 0.269826080 0.582661930 0.833651620 0.782255890 0.699436360 0.121003710 0.367736290 0.673222350 0.178422540 0.650553240 0.630897160 0.674919580 0.519764660 0.762416540 0.438992670 0.582478880 0.771179830 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 0.612938070 0.226607570 0.560480090 0.079099020 0.014684880 0.618963630 0.772245960 0.860124070 0.695100510 0.148504510 0.271027970 0.673970120 0.127728160 0.610360360 0.662526900 0.773194920 0.528588280 0.756030030 0.501639630 0.627244220 0.797753830 0.385004820 0.648757620 0.747366190 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 0.30121596 0.08762554 0.60826426 0.09783785 0.39688408 0.14967561 0.09083369 0.38133818 0.46256651 0.34887711 0.37022608 0.22862880 0.34272513 0.34557253 0.53634903 0.12626395 0.63056507 0.38197325 0.37702063 0.62363506 0.30666137 0.33322600 0.59139428 0.61668686 0.11092451 0.89539876 0.14658262 0.08569580 0.87537029 0.46356325 0.35702854 0.87112981 0.22849414 0.34428841 0.83854960 0.53921674 0.62220393 0.17257602 0.38672905 0.86687477 0.09828894 0.30820049 0.81050385 0.12482320 0.61787159 0.59407443 0.36838639 0.14853767 0.59742749 0.42406581 0.46098487 0.84431014 0.34693437 0.22948650 0.83626571 0.35417739 0.53625319 0.62958263 0.67820185 0.38514505 0.87327222 0.60400572 0.30507455 0.81583122 0.65792902 0.65250344 0.60138102 0.86891200 0.14760006 0.58744768 0.92425802 0.46322534 0.85440773 0.84968599 0.22643489 0.83854262 0.85595799 0.54547225 0.96452542 0.38831907 0.65101870 0.53791152 0.22454546 0.65095827 0.56791381 0.51760977 0.70626482 0.06888047 0.01659742 0.10335275 0.07879504 0.03011614 0.43848905 0.29876666 0.24213738 0.26841509 0.30035398 0.18464401 0.55124200 0.15171036 0.27005666 0.10760194 0.15348010 0.27795027 0.41499009 0.41546668 0.49095679 0.26789251 0.35367105 0.43563513 0.59471091 0.46247843 0.31030350 0.18409242 0.44573765 0.37631411 0.48066171 0.22001169 0.43688743 0.19440742 0.19536830 0.40627178 0.51360708 0.26463623 0.07163787 0.35630084 0.14955410 0.07085768 0.63691066 0.01130978 0.14607883 0.33613290 0.89661470 0.23204315 0.65877890 0.04808485 0.52171600 0.10971596 0.06819626 0.52847195 0.43127355 0.30561954 0.74353657 0.26823863 0.38167618 0.68796073 0.56273347 0.16309853 0.76399797 0.10666048 0.14134152 0.77967026 0.41213162 0.41905107 0.99362810 0.26830619 0.37441047 0.94321957 0.59128563 0.47389615 0.81078338 0.18560002 0.43713736 0.87162181 0.48364442 0.23081735 0.93636314 0.19217808 0.18454445 0.86176398 0.51948331 0.27438006 0.57875061 0.35842832 0.02602641 0.64368840 0.32699224 0.92298665 0.53881683 0.67979619 0.55526962 0.98919610 0.10452144 0.57284694 0.08164332 0.44150798 0.81473499 0.19629927 0.25649698 0.78295577 0.20236952 0.55658386 0.64779659 0.23820903 0.10828456 0.65611379 0.32607610 0.41021924 0.87638181 0.44627325 0.28356626 0.92117248 0.42967768 0.58593226 0.97242092 0.33070688 0.18590304 0.94376034 0.32788031 0.48713341 0.71356988 0.40669655 0.19455714 0.70366112 0.43746974 0.51435241 0.75610681 0.09888873 0.35983687 0.66488243 0.10747713 0.65275109 0.50556279 0.18734401 0.33793061 0.39063368 0.15040680 0.66164616 0.55150203 0.49038915 0.10572873 0.58517085 0.58041376 0.43807788 0.82345970 0.69707791 0.25143803 0.83486352 0.71955996 0.58654321 0.65191248 0.73725671 0.10752071 0.64574551 0.83211169 0.41094042 0.88687019 0.94600099 0.28158269 0.88091881 0.97958759 0.59494596 0.98240867 0.83600901 0.18287566 0.93395633 0.82998844 0.48601719 0.72407678 0.91092584 0.19164282 0.69063096 0.90693317 0.51926455 0.77352252 0.62341383 0.35978652 0.66928513 0.58286056 0.65548201 0.51748812 0.68283444 0.33422597 0.42988966 0.59688075 0.67349574 0.55135631 0.35022384 0.69502018 0.53915824 0.26982608 0.58266193 0.83365162 0.78225589 0.69943636 0.12100371 0.36773629 0.67322235 0.17842254 0.65055324 0.63089716 0.67491958 0.51976466 0.76241654 0.43899267 0.58247888 0.77117983 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 0.61293807 0.22660757 0.56048009 0.07909902 0.01468488 0.61896363 0.77224596 0.86012407 0.69510051 0.14850451 0.27102797 0.67397012 0.12772816 0.61036036 0.66252690 0.77319492 0.52858828 0.75603003 0.50163963 0.62724422 0.79775383 0.38500482 0.64875762 0.74736619 position of ions in cartesian coordinates (Angst): 1.22250913 1.26131072 9.04343871 3.61638795 1.20185624 7.19583206 2.93514470 0.85385130 14.25022044 0.95336332 3.86736548 3.50655229 0.88511254 3.71588125 10.83686017 3.39957020 3.60760140 5.35624237 3.33962334 3.36736932 12.56541344 1.23035633 6.14442782 8.94874707 3.67380967 6.07689959 7.18436444 3.24706078 5.76273511 14.44754242 1.08088392 8.72505205 3.43409071 0.83504730 8.52988822 10.86021148 3.47900034 8.48856763 5.35308759 3.35485644 8.17109564 12.63259724 6.06295420 1.68163596 9.06016443 8.44710516 0.95775888 7.22042246 7.89780888 1.21631720 14.47529789 5.78885135 3.58967487 3.47989300 5.82152464 4.13223295 10.79980602 8.22722818 3.38063952 5.37633629 8.14884068 3.45121782 12.56316813 6.13485461 6.60861585 9.02305498 8.50944396 5.88562502 7.14718893 7.94972047 6.41107091 15.28664179 5.86004910 8.46695658 3.45792697 5.72427818 9.00626591 10.85229503 8.32562233 8.27961219 5.30484414 8.17102762 8.34072856 12.77914932 9.39864434 3.78390528 15.25185778 5.24158198 2.18804282 15.25044204 5.53393390 5.04375523 16.54614620 0.67119334 0.16173057 2.42131515 0.76780408 0.29346131 10.27278115 2.91127794 2.35946411 6.28834284 2.92674529 1.79923032 12.91432118 1.47831430 2.63151851 2.52086382 1.49555921 2.70843637 9.72225503 4.04844028 4.78404007 6.27610000 3.44628389 4.24496811 13.93269689 4.50653782 3.02369660 4.31285831 4.34341030 3.66692511 11.26078873 2.14386431 4.25717092 4.55451483 1.90373123 3.95884223 12.03262232 2.57870011 0.69806233 8.34730206 1.45730301 0.69045991 14.92133913 0.11020612 1.42343886 7.87481402 8.73690055 2.26110271 15.43366126 0.46855417 5.08376765 2.57039040 0.66452618 5.14959979 10.10373872 2.97805460 7.24525827 6.28420879 3.71917483 6.70370950 13.18353966 1.58928427 7.44464070 2.49880759 1.37727700 7.59735651 9.65528771 4.08336772 9.68223017 6.28579156 3.64837543 9.19103332 13.85245053 4.61779573 7.90053271 4.34817788 4.25960632 8.49336184 11.33066671 2.24915812 9.12422207 4.50228656 1.79826018 8.39730399 12.17028875 2.67364711 5.63953114 8.39714398 0.25360967 6.27230575 7.66066956 8.99387727 5.25040361 15.92604760 5.41072486 9.63904334 2.44869485 5.58200389 0.79555864 10.34350767 7.93903846 1.91280290 6.00912917 7.62937157 1.97195336 13.03946857 6.31233727 2.32118502 2.53685602 6.39338273 3.17738986 9.61048508 8.53974480 4.34862936 6.64329960 8.97619942 4.18691681 13.72703349 9.47558062 3.22251366 4.35527693 9.19630276 3.19497066 11.41240565 6.95325325 3.96298133 4.55802242 6.85669912 4.26284514 12.05008367 7.36774671 0.96360343 8.43014304 6.47882716 1.04729155 15.29244366 4.92636561 1.82553998 7.91693019 3.80645958 1.46561199 15.50083451 5.37401226 4.77850880 2.47697885 5.70209202 5.65573741 10.26314839 8.02405482 6.79255022 5.89060971 8.13517730 7.01162251 13.74134663 6.35244382 7.18406530 2.51896079 6.29235089 8.10836258 9.62738066 8.64194693 9.21813637 6.59682915 8.58395478 9.54541494 13.93820357 9.57290445 8.14633932 4.28435244 9.10076935 8.08767296 11.38625520 7.05563585 8.87635288 4.48974666 6.72972908 8.83744703 12.16516371 7.53745096 6.07474385 8.42896346 6.52172848 5.67957981 15.35642278 5.04256984 6.65375729 7.83013907 4.18898241 5.81619703 15.77844268 5.37259232 3.41269317 16.28271037 5.25373042 2.62927167 13.65041724 8.12336815 7.62255171 16.38617122 1.17909887 3.58334009 15.77203778 1.73860632 6.33919895 14.78045678 6.57663236 5.06475317 17.86165073 4.27768505 5.67586060 18.06695428 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 5.97266469 2.20813668 13.13074819 0.77076616 0.14309417 14.50088186 7.52501175 8.38132418 16.28459232 1.44707547 2.64098327 15.78955630 1.24462406 5.94754666 15.52146820 7.53425872 5.15073335 17.71202961 4.88813708 6.11206840 18.68952145 3.75161017 6.32170185 17.50905594 -------------------------------------------------------------------------------------------------------- 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 426137. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12071. 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 1364 (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 : 2901 total energy-change (2. order) : 0.4227287E+04 (-0.2387648E+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 = 46177.11592213 -Hartree energ DENC = -76284.54482827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.24375931 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00938523 eigenvalues EBANDS = -1938.59721005 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.28694476 eV energy without entropy = 4227.27755953 energy(sigma->0) = 4227.28381635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4655610E+04 (-0.4559416E+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 = 46177.11592213 -Hartree energ DENC = -76284.54482827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.24375931 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01707686 eigenvalues EBANDS = -6594.21514980 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.32330336 eV energy without entropy = -428.34038022 energy(sigma->0) = -428.32899565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5141964E+03 (-0.5119377E+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 = 46177.11592213 -Hartree energ DENC = -76284.54482827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.24375931 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.07729040 eigenvalues EBANDS = -7108.47173126 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.51967128 eV energy without entropy = -942.59696168 energy(sigma->0) = -942.54543475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1232537E+02 (-0.1227844E+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 = 46177.11592213 -Hartree energ DENC = -76284.54482827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.24375931 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.08360598 eigenvalues EBANDS = -7120.80341365 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.84503808 eV energy without entropy = -954.92864406 energy(sigma->0) = -954.87290674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4054770E+00 (-0.4049434E+00) number of electron 560.0000133 magnetization augmentation part 51.8960904 magnetization Broyden mixing: rms(total) = 0.81150E+01 rms(broyden)= 0.81094E+01 rms(prec ) = 0.84273E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -76284.54482827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.24375931 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.08220504 eigenvalues EBANDS = -7121.20748966 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.25051504 eV energy without entropy = -955.33272008 energy(sigma->0) = -955.27791672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1081400E+03 (-0.4699577E+02) number of electron 560.0000118 magnetization augmentation part 42.2651879 magnetization Broyden mixing: rms(total) = 0.37457E+01 rms(broyden)= 0.37433E+01 rms(prec ) = 0.37793E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1345 1.1345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -77607.97000625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.00845461 PAW double counting = 45843.08542240 -45446.42959035 entropy T*S EENTRO = 0.12782024 eigenvalues EBANDS = -5749.76566918 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.11047540 eV energy without entropy = -847.23829564 energy(sigma->0) = -847.15308215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4855480E+00 (-0.1486218E+01) number of electron 560.0000112 magnetization augmentation part 41.5701651 magnetization Broyden mixing: rms(total) = 0.14639E+01 rms(broyden)= 0.14636E+01 rms(prec ) = 0.14947E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2752 1.2752 1.2752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -77830.93383619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.17272923 PAW double counting = 65363.10181380 -64966.13450294 entropy T*S EENTRO = 0.11363348 eigenvalues EBANDS = -5537.77785796 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.62492745 eV energy without entropy = -846.73856093 energy(sigma->0) = -846.66280527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3399 total energy-change (2. order) : 0.3701552E+00 (-0.1819736E+00) number of electron 560.0000113 magnetization augmentation part 41.7891442 magnetization Broyden mixing: rms(total) = 0.61857E+00 rms(broyden)= 0.61851E+00 rms(prec ) = 0.63741E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4898 1.0583 1.0583 2.3527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -77946.47615501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.02407871 PAW double counting = 75230.35487842 -74833.41980687 entropy T*S EENTRO = 0.01950035 eigenvalues EBANDS = -5425.59036100 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25477227 eV energy without entropy = -846.27427262 energy(sigma->0) = -846.26127239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.9486591E-01 (-0.6994724E-01) number of electron 560.0000113 magnetization augmentation part 41.7340304 magnetization Broyden mixing: rms(total) = 0.12004E+00 rms(broyden)= 0.11999E+00 rms(prec ) = 0.13482E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4392 2.4715 1.2444 0.9616 1.0791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78072.95167333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.34384730 PAW double counting = 82629.49988591 -82233.10176173 entropy T*S EENTRO = 0.02416383 eigenvalues EBANDS = -5303.80746145 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.15990636 eV energy without entropy = -846.18407019 energy(sigma->0) = -846.16796097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.2082771E-01 (-0.1677963E-01) number of electron 560.0000112 magnetization augmentation part 41.6787788 magnetization Broyden mixing: rms(total) = 0.78338E-01 rms(broyden)= 0.78263E-01 rms(prec ) = 0.89552E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3805 2.5436 1.3645 1.0333 0.9805 0.9805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78111.46993116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.44615288 PAW double counting = 82836.95563420 -82440.58162747 entropy T*S EENTRO = 0.04539029 eigenvalues EBANDS = -5266.36779051 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13907865 eV energy without entropy = -846.18446894 energy(sigma->0) = -846.15420874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.9793242E-02 (-0.2996121E-02) number of electron 560.0000112 magnetization augmentation part 41.6958048 magnetization Broyden mixing: rms(total) = 0.47138E-01 rms(broyden)= 0.47105E-01 rms(prec ) = 0.58227E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3842 2.5349 1.6911 1.0621 0.9454 1.0360 1.0360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78128.25034356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61635966 PAW double counting = 82697.13672891 -82300.66404498 entropy T*S EENTRO = 0.04713216 eigenvalues EBANDS = -5249.84821072 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.12928540 eV energy without entropy = -846.17641756 energy(sigma->0) = -846.14499612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) : 0.6041671E-02 (-0.1046277E-02) number of electron 560.0000112 magnetization augmentation part 41.6829262 magnetization Broyden mixing: rms(total) = 0.33932E-01 rms(broyden)= 0.33846E-01 rms(prec ) = 0.45661E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3568 2.5072 2.3773 0.9958 0.9958 1.0112 1.0112 0.5992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78144.53990499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80766922 PAW double counting = 82435.14601120 -82038.64492933 entropy T*S EENTRO = 0.05081142 eigenvalues EBANDS = -5233.77599438 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.12324373 eV energy without entropy = -846.17405516 energy(sigma->0) = -846.14018087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3750 total energy-change (2. order) : 0.4885663E-02 (-0.2542064E-03) number of electron 560.0000111 magnetization augmentation part 41.6847852 magnetization Broyden mixing: rms(total) = 0.30471E-01 rms(broyden)= 0.30172E-01 rms(prec ) = 0.39914E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3596 2.9077 2.5014 1.1236 1.1236 0.9033 0.9922 0.9922 0.3327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78160.01591740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89385181 PAW double counting = 82214.36504805 -81817.80398662 entropy T*S EENTRO = 0.05930954 eigenvalues EBANDS = -5218.44975658 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.11835807 eV energy without entropy = -846.17766761 energy(sigma->0) = -846.13812792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) : 0.4584683E-02 (-0.3181147E-03) number of electron 560.0000111 magnetization augmentation part 41.6891287 magnetization Broyden mixing: rms(total) = 0.27046E-01 rms(broyden)= 0.26957E-01 rms(prec ) = 0.39184E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2090 2.9084 2.5020 1.1235 1.1235 0.9030 0.9920 0.9920 0.3322 0.0044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78170.95229061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93334243 PAW double counting = 82128.01148916 -81731.40926958 entropy T*S EENTRO = 0.07699689 eigenvalues EBANDS = -5207.60713480 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.11377339 eV energy without entropy = -846.19077028 energy(sigma->0) = -846.13943902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.8274914E-03 (-0.3722467E-03) number of electron 560.0000111 magnetization augmentation part 41.6902425 magnetization Broyden mixing: rms(total) = 0.24551E-01 rms(broyden)= 0.24549E-01 rms(prec ) = 0.35779E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1158 2.8872 2.5099 1.0036 1.0036 1.1101 1.1101 0.8832 0.2969 0.2477 0.1060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78170.60770629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93070992 PAW double counting = 82131.95935507 -81735.35704309 entropy T*S EENTRO = 0.07351880 eigenvalues EBANDS = -5207.94652842 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.11460088 eV energy without entropy = -846.18811968 energy(sigma->0) = -846.13910715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.2291656E-03 (-0.7965816E-05) number of electron 560.0000111 magnetization augmentation part 41.6897384 magnetization Broyden mixing: rms(total) = 0.24689E-01 rms(broyden)= 0.24688E-01 rms(prec ) = 0.36467E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0973 2.8461 2.5065 1.0156 1.0156 1.1037 1.1037 0.8743 0.5366 0.3694 0.3494 0.3494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78170.78544258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93471907 PAW double counting = 82136.97778247 -81740.37731746 entropy T*S EENTRO = 0.07499893 eigenvalues EBANDS = -5207.77220528 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.11437171 eV energy without entropy = -846.18937064 energy(sigma->0) = -846.13937136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2418 total energy-change (2. order) : 0.1085636E-03 (-0.2876877E-05) number of electron 560.0000111 magnetization augmentation part 41.6893479 magnetization Broyden mixing: rms(total) = 0.24763E-01 rms(broyden)= 0.24763E-01 rms(prec ) = 0.36641E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0249 2.8422 2.5055 1.1038 1.1038 1.0147 1.0147 0.8727 0.5652 0.3652 0.3428 0.3428 0.2258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78170.91350014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93742718 PAW double counting = 82138.16314197 -81741.56211028 entropy T*S EENTRO = 0.07537196 eigenvalues EBANDS = -5207.64768696 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.11426315 eV energy without entropy = -846.18963511 energy(sigma->0) = -846.13938714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.4799414E-04 (-0.1831504E-04) number of electron 560.0000111 magnetization augmentation part 41.6890131 magnetization Broyden mixing: rms(total) = 0.24875E-01 rms(broyden)= 0.24874E-01 rms(prec ) = 0.36752E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1993 2.9805 2.4990 1.3355 1.3355 1.0335 1.0335 1.1137 1.1137 0.9100 0.7383 0.7383 0.4031 0.3568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78170.90071302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93963160 PAW double counting = 82150.97779856 -81754.37545526 entropy T*S EENTRO = 0.07547802 eigenvalues EBANDS = -5207.66404817 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.11421516 eV energy without entropy = -846.18969317 energy(sigma->0) = -846.13937449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) :-0.6176974E-02 (-0.2271353E-02) number of electron 560.0000110 magnetization augmentation part 41.6828122 magnetization Broyden mixing: rms(total) = 0.68242E-01 rms(broyden)= 0.68219E-01 rms(prec ) = 0.73698E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2412 2.9376 2.5019 1.5826 1.5826 1.2117 1.2117 1.1475 1.1475 0.9180 0.8375 0.8375 0.6973 0.4065 0.3578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78178.95733432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02244958 PAW double counting = 82242.40231276 -81845.77258870 entropy T*S EENTRO = 0.06854252 eigenvalues EBANDS = -5199.71686709 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.12039213 eV energy without entropy = -846.18893465 energy(sigma->0) = -846.14323963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.8298549E-02 (-0.7206873E-03) number of electron 560.0000111 magnetization augmentation part 41.6801491 magnetization Broyden mixing: rms(total) = 0.87354E-01 rms(broyden)= 0.87333E-01 rms(prec ) = 0.90720E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2351 3.1089 2.5339 1.5453 1.5453 0.4068 1.3636 1.3636 1.1322 1.1322 0.8986 0.8986 0.8924 0.6737 0.6737 0.3576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78187.53008885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05810724 PAW double counting = 82336.96889805 -81940.33440486 entropy T*S EENTRO = 0.05663825 eigenvalues EBANDS = -5191.18093362 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.12869068 eV energy without entropy = -846.18532892 energy(sigma->0) = -846.14757009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3282 total energy-change (2. order) : 0.3372385E-04 (-0.2229134E-03) number of electron 560.0000111 magnetization augmentation part 41.6789249 magnetization Broyden mixing: rms(total) = 0.75560E-01 rms(broyden)= 0.75557E-01 rms(prec ) = 0.78315E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2750 3.2348 2.5621 1.6841 1.6841 1.5423 1.5423 0.4069 0.9871 0.9871 1.0819 1.0819 0.8594 0.8594 0.7647 0.7647 0.3577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78195.18079022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08029454 PAW double counting = 82309.35093265 -81912.72555077 entropy T*S EENTRO = 0.05339366 eigenvalues EBANDS = -5183.54002993 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.12865696 eV energy without entropy = -846.18205061 energy(sigma->0) = -846.14645484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.3137421E-02 (-0.1420609E-02) number of electron 560.0000111 magnetization augmentation part 41.6846556 magnetization Broyden mixing: rms(total) = 0.31701E-01 rms(broyden)= 0.31681E-01 rms(prec ) = 0.33514E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3145 3.7160 2.5975 1.6867 1.6867 1.7118 1.7118 0.4069 1.1408 1.1408 1.0822 1.0822 0.8968 0.8968 0.7642 0.7339 0.7339 0.3577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78199.46505288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04556269 PAW double counting = 82219.44062091 -81822.82859513 entropy T*S EENTRO = 0.05020757 eigenvalues EBANDS = -5179.20135582 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.12551953 eV energy without entropy = -846.17572711 energy(sigma->0) = -846.14225539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.3132591E-02 (-0.1941423E-03) number of electron 560.0000112 magnetization augmentation part 41.6847616 magnetization Broyden mixing: rms(total) = 0.31288E-01 rms(broyden)= 0.31280E-01 rms(prec ) = 0.32514E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3201 4.0513 1.7054 1.7054 2.6214 2.0544 0.4069 1.3538 1.3538 1.0885 1.0885 1.0204 0.9550 0.9550 0.8795 0.8795 0.6428 0.6428 0.3577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78204.25710340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05353625 PAW double counting = 82236.87850746 -81840.26979600 entropy T*S EENTRO = 0.04707164 eigenvalues EBANDS = -5174.41396119 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.12865213 eV energy without entropy = -846.17572376 energy(sigma->0) = -846.14434267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.9006934E-03 (-0.3773122E-04) number of electron 560.0000112 magnetization augmentation part 41.6871245 magnetization Broyden mixing: rms(total) = 0.21912E-01 rms(broyden)= 0.21904E-01 rms(prec ) = 0.22912E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3818 4.5728 1.6997 1.6997 2.6795 2.0664 1.8477 1.8477 0.4069 1.0531 1.0531 1.0552 1.0552 0.9245 0.9245 0.9380 0.6989 0.6869 0.6869 0.3577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78206.33058702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03734564 PAW double counting = 82230.79255041 -81834.18673550 entropy T*S EENTRO = 0.04449476 eigenvalues EBANDS = -5172.31971424 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.12955282 eV energy without entropy = -846.17404758 energy(sigma->0) = -846.14438441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) :-0.1138934E-02 (-0.1256129E-03) number of electron 560.0000112 magnetization augmentation part 41.6884408 magnetization Broyden mixing: rms(total) = 0.97082E-02 rms(broyden)= 0.96968E-02 rms(prec ) = 0.10775E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4022 5.0866 1.6905 1.6905 2.6105 2.1864 2.1864 0.4069 1.2764 1.2764 1.1720 1.1720 1.0263 1.0263 0.9336 0.9336 0.8209 0.8209 0.6847 0.6847 0.3577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78208.46543843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02716198 PAW double counting = 82211.29416030 -81814.69510649 entropy T*S EENTRO = 0.04185270 eigenvalues EBANDS = -5170.16641494 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13069175 eV energy without entropy = -846.17254445 energy(sigma->0) = -846.14464265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 3453 total energy-change (2. order) :-0.8182766E-03 (-0.3993711E-04) number of electron 560.0000112 magnetization augmentation part 41.6883216 magnetization Broyden mixing: rms(total) = 0.10267E-01 rms(broyden)= 0.10265E-01 rms(prec ) = 0.11350E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4337 4.8275 2.8090 2.8090 2.5608 1.6909 1.6909 1.4836 1.4836 0.4069 1.1465 1.1465 0.9915 0.9915 0.8572 0.8572 0.9443 0.9443 0.7226 0.6932 0.6932 0.3577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78209.34139360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03132027 PAW double counting = 82220.36797992 -81823.76798456 entropy T*S EENTRO = 0.04055146 eigenvalues EBANDS = -5169.29507664 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13151003 eV energy without entropy = -846.17206149 energy(sigma->0) = -846.14502718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 3921 total energy-change (2. order) :-0.1287800E-02 (-0.1435475E-03) number of electron 560.0000112 magnetization augmentation part 41.6872846 magnetization Broyden mixing: rms(total) = 0.17239E-01 rms(broyden)= 0.17237E-01 rms(prec ) = 0.18378E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4284 5.0130 2.8754 2.8754 1.6891 1.6891 2.5729 1.5868 1.5868 0.4069 0.9242 0.9242 1.1216 1.1216 1.0004 1.0004 0.9357 0.9357 0.3577 0.7211 0.7211 0.6833 0.6833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78209.82261265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03840867 PAW double counting = 82248.23219774 -81851.62950378 entropy T*S EENTRO = 0.03889571 eigenvalues EBANDS = -5168.82327664 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13279783 eV energy without entropy = -846.17169354 energy(sigma->0) = -846.14576307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.5901488E-03 (-0.1149140E-03) number of electron 560.0000112 magnetization augmentation part 41.6870750 magnetization Broyden mixing: rms(total) = 0.17822E-01 rms(broyden)= 0.17821E-01 rms(prec ) = 0.19225E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4188 5.1327 3.1411 3.1411 2.5866 1.6893 1.6893 1.6360 1.6360 0.4069 0.9671 0.9671 1.0685 1.0685 1.0025 1.0025 0.9319 0.9319 0.7675 0.7675 0.6860 0.6860 0.3577 0.3691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78210.65732491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04008932 PAW double counting = 82241.56256315 -81844.96196618 entropy T*S EENTRO = 0.03837450 eigenvalues EBANDS = -5167.98821698 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13338798 eV energy without entropy = -846.17176248 energy(sigma->0) = -846.14617948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 3282 total energy-change (2. order) :-0.3405813E-03 (-0.1508079E-04) number of electron 560.0000112 magnetization augmentation part 41.6871656 magnetization Broyden mixing: rms(total) = 0.16886E-01 rms(broyden)= 0.16886E-01 rms(prec ) = 0.18484E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3652 5.1622 3.1069 3.1069 2.5895 1.6892 1.6892 1.6336 1.6336 0.4069 0.9653 0.9653 1.0673 1.0673 1.0128 1.0128 0.9243 0.9243 0.7706 0.7706 0.6882 0.6882 0.3577 0.4024 0.1286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78211.02898100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03974370 PAW double counting = 82235.88680140 -81839.28704572 entropy T*S EENTRO = 0.03806221 eigenvalues EBANDS = -5167.61540228 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13372856 eV energy without entropy = -846.17179077 energy(sigma->0) = -846.14641596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 3021 total energy-change (2. order) : 0.2244091E-03 (-0.2195901E-04) number of electron 560.0000112 magnetization augmentation part 41.6872881 magnetization Broyden mixing: rms(total) = 0.18389E-01 rms(broyden)= 0.18389E-01 rms(prec ) = 0.19857E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3696 5.0425 3.1719 3.1719 2.5431 1.6914 1.6914 1.7550 1.7550 0.4069 0.7303 0.7303 0.9723 0.9723 1.0522 1.0522 1.0433 1.0433 0.8512 0.8512 0.7751 0.7751 0.6657 0.6657 0.3577 0.4718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78210.89157726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03930953 PAW double counting = 82234.77032854 -81838.17093843 entropy T*S EENTRO = 0.03826910 eigenvalues EBANDS = -5167.75198877 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13350415 eV energy without entropy = -846.17177326 energy(sigma->0) = -846.14626052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 2058 total energy-change (2. order) :-0.1426645E-03 (-0.8199347E-06) number of electron 560.0000112 magnetization augmentation part 41.6871386 magnetization Broyden mixing: rms(total) = 0.19328E-01 rms(broyden)= 0.19328E-01 rms(prec ) = 0.20795E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4119 4.8857 3.2031 3.2031 2.5415 1.6978 1.6978 2.0313 2.0313 1.4249 1.4249 0.4069 0.9935 0.9935 1.0306 1.0306 1.0603 1.0603 0.8515 0.8515 0.7979 0.7979 0.6771 0.6771 0.3577 0.4907 0.4907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78210.94117047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04095139 PAW double counting = 82236.69694174 -81840.09716357 entropy T*S EENTRO = 0.03816892 eigenvalues EBANDS = -5167.70446796 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13364682 eV energy without entropy = -846.17181574 energy(sigma->0) = -846.14636979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 3993 total energy-change (2. order) :-0.1204012E-02 (-0.1005928E-03) number of electron 560.0000112 magnetization augmentation part 41.6860997 magnetization Broyden mixing: rms(total) = 0.29385E-01 rms(broyden)= 0.29384E-01 rms(prec ) = 0.31053E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3857 5.1265 3.2968 3.2968 2.5595 1.6299 1.6948 1.6948 1.6939 1.6939 0.4069 0.9868 0.9868 1.0469 1.0469 1.0137 1.0137 1.0740 1.0740 0.8715 0.8715 0.8131 0.8131 0.6887 0.6887 0.3577 0.4871 0.4871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78211.06689171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04784322 PAW double counting = 82253.45544129 -81856.85247525 entropy T*S EENTRO = 0.03762139 eigenvalues EBANDS = -5167.58948291 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13485083 eV energy without entropy = -846.17247222 energy(sigma->0) = -846.14739129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 4407 total energy-change (2. order) : 0.1562665E-02 (-0.5316739E-04) number of electron 560.0000112 magnetization augmentation part 41.6865176 magnetization Broyden mixing: rms(total) = 0.22918E-01 rms(broyden)= 0.22918E-01 rms(prec ) = 0.24297E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3966 5.4046 3.0250 3.1403 3.1403 2.5490 1.6952 1.6952 1.7071 1.7071 0.4069 0.9989 0.9989 1.0611 1.0611 1.0118 1.0118 1.0740 1.0740 0.8731 0.8731 0.8179 0.8179 0.6869 0.6869 0.3577 0.4802 0.4802 0.2684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78210.40629766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04517176 PAW double counting = 82251.80549547 -81855.20421501 entropy T*S EENTRO = 0.03866486 eigenvalues EBANDS = -5168.24520071 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13328816 eV energy without entropy = -846.17195302 energy(sigma->0) = -846.14617645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 4263 total energy-change (2. order) : 0.8217212E-03 (-0.1354256E-03) number of electron 560.0000112 magnetization augmentation part 41.6868196 magnetization Broyden mixing: rms(total) = 0.15677E-01 rms(broyden)= 0.15676E-01 rms(prec ) = 0.16748E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4083 5.4932 3.7798 2.9347 2.9347 2.5887 1.6958 1.6958 1.8874 1.8874 0.4069 1.0948 1.0948 1.0557 1.0557 1.0796 1.0796 1.0023 1.0023 0.8821 0.8821 0.8550 0.7886 0.6843 0.6843 0.3577 0.5420 0.5420 0.4271 0.4271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78210.11448546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04215343 PAW double counting = 82244.15010524 -81847.55105605 entropy T*S EENTRO = 0.03977347 eigenvalues EBANDS = -5168.53205019 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13246644 eV energy without entropy = -846.17223991 energy(sigma->0) = -846.14572427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) : 0.2492098E-04 (-0.3293144E-04) number of electron 560.0000112 magnetization augmentation part 41.6865200 magnetization Broyden mixing: rms(total) = 0.17716E-01 rms(broyden)= 0.17716E-01 rms(prec ) = 0.18677E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5009 6.7877 5.9160 3.0028 3.0028 2.4871 1.6959 1.6959 1.7822 1.7822 0.4069 1.0847 1.0847 1.1763 1.1763 0.9909 0.9909 1.0055 1.0055 0.9390 0.7914 0.7914 0.8184 0.8184 0.6948 0.6948 0.3577 0.5918 0.5918 0.4310 0.4310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78209.95926002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04430817 PAW double counting = 82251.44112789 -81854.84059107 entropy T*S EENTRO = 0.04032557 eigenvalues EBANDS = -5168.69144519 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13244152 eV energy without entropy = -846.17276709 energy(sigma->0) = -846.14588338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 4614 total energy-change (2. order) : 0.1350426E-02 (-0.8806559E-04) number of electron 560.0000112 magnetization augmentation part 41.6870917 magnetization Broyden mixing: rms(total) = 0.11459E-01 rms(broyden)= 0.11443E-01 rms(prec ) = 0.12915E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5269 8.2804 6.1047 2.8585 2.8585 1.6960 1.6960 2.5394 2.1759 0.4069 1.1983 1.1983 1.5051 0.8920 0.8920 1.1667 1.1667 0.9431 0.9431 1.0196 1.0196 0.9293 0.8239 0.8239 0.7094 0.6976 0.6976 0.3577 0.5135 0.5135 0.3536 0.3536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78209.05076395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04139203 PAW double counting = 82249.95497359 -81853.35612213 entropy T*S EENTRO = 0.04693333 eigenvalues EBANDS = -5169.60059708 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13109109 eV energy without entropy = -846.17802442 energy(sigma->0) = -846.14673554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) : 0.3370499E-03 (-0.1590209E-03) number of electron 560.0000112 magnetization augmentation part 41.6867203 magnetization Broyden mixing: rms(total) = 0.12597E-01 rms(broyden)= 0.12588E-01 rms(prec ) = 0.14401E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4804 8.3088 6.1094 2.8512 2.8512 2.5405 1.6960 1.6960 2.1783 0.4069 1.1995 1.1995 1.5110 0.8912 0.8912 1.1637 1.1637 0.9438 0.9438 1.0201 1.0201 0.9282 0.8239 0.8239 0.6978 0.6978 0.7088 0.3577 0.5137 0.5137 0.0147 0.3535 0.3535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78208.73793872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04278151 PAW double counting = 82253.58836041 -81856.98883306 entropy T*S EENTRO = 0.05071565 eigenvalues EBANDS = -5169.91893296 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13075404 eV energy without entropy = -846.18146970 energy(sigma->0) = -846.14765926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.3513709E-03 (-0.4487195E-04) number of electron 560.0000112 magnetization augmentation part 41.6866282 magnetization Broyden mixing: rms(total) = 0.10423E-01 rms(broyden)= 0.10422E-01 rms(prec ) = 0.11855E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4530 7.7137 6.1706 2.8695 2.8695 2.6425 1.6959 1.6959 2.2659 1.1897 1.1897 0.4069 1.3061 1.1253 1.1253 1.0908 1.0908 0.8956 0.8956 0.9686 0.9686 0.4818 0.9192 0.8091 0.8091 0.7024 0.7024 0.6465 0.6465 0.3577 0.4866 0.4866 0.3620 0.3620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78208.87463471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04346526 PAW double counting = 82255.15591450 -81858.55603794 entropy T*S EENTRO = 0.04849670 eigenvalues EBANDS = -5169.78140236 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13110542 eV energy without entropy = -846.17960212 energy(sigma->0) = -846.14727098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 2985 total energy-change (2. order) :-0.1840458E-03 (-0.2312421E-05) number of electron 560.0000112 magnetization augmentation part 41.6866065 magnetization Broyden mixing: rms(total) = 0.99609E-02 rms(broyden)= 0.99594E-02 rms(prec ) = 0.11177E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4403 6.4177 5.7240 2.8972 2.8972 2.6635 1.6954 1.6954 1.4588 2.1204 1.3426 1.3426 0.4069 1.3518 1.3518 1.2842 0.9355 0.9355 1.1177 1.1177 0.9703 0.9703 0.7618 0.7618 0.9010 0.8220 0.7880 0.7880 0.6957 0.6957 0.3577 0.4910 0.4910 0.3597 0.3597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78209.04752715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04328283 PAW double counting = 82253.62882141 -81857.02947425 entropy T*S EENTRO = 0.04700906 eigenvalues EBANDS = -5169.60649448 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13128946 eV energy without entropy = -846.17829852 energy(sigma->0) = -846.14695915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 4524 total energy-change (2. order) :-0.8017531E-03 ( 0.1816978E-04) number of electron 560.0000112 magnetization augmentation part 41.6872677 magnetization Broyden mixing: rms(total) = 0.67633E-02 rms(broyden)= 0.67378E-02 rms(prec ) = 0.76331E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4234 7.1121 4.0414 2.2144 2.7903 2.7903 2.7130 1.6953 1.6953 2.4435 1.6445 1.6445 0.4069 1.1895 1.1895 1.1602 1.1602 0.9766 0.9766 1.0413 1.0413 0.7734 0.7734 0.9288 0.9288 0.7967 0.7967 0.7211 0.7211 0.6897 0.6897 0.3577 0.4979 0.4979 0.3595 0.3595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78210.15169990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03736900 PAW double counting = 82236.88373037 -81840.28893408 entropy T*S EENTRO = 0.04139561 eigenvalues EBANDS = -5168.48704533 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13209121 eV energy without entropy = -846.17348682 energy(sigma->0) = -846.14588975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) :-0.3633721E-03 (-0.9672444E-04) number of electron 560.0000112 magnetization augmentation part 41.6878377 magnetization Broyden mixing: rms(total) = 0.67822E-02 rms(broyden)= 0.67774E-02 rms(prec ) = 0.80045E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3874 7.1789 3.3307 2.8217 2.8040 2.5445 2.5445 2.5032 1.6951 1.6951 1.7395 1.7395 0.4069 1.1791 1.1791 1.1209 1.1209 1.1397 1.1397 0.9574 0.9574 0.7933 0.7933 0.8997 0.8997 0.7560 0.7560 0.7415 0.7415 0.6889 0.6889 0.4957 0.4957 0.3577 0.3619 0.3619 0.3183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78210.57806297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03565782 PAW double counting = 82230.66452021 -81834.07162835 entropy T*S EENTRO = 0.04035253 eigenvalues EBANDS = -5168.05638695 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13245459 eV energy without entropy = -846.17280712 energy(sigma->0) = -846.14590543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.9854837E-04 (-0.3648313E-04) number of electron 560.0000112 magnetization augmentation part 41.6878794 magnetization Broyden mixing: rms(total) = 0.85797E-02 rms(broyden)= 0.85789E-02 rms(prec ) = 0.97655E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3670 7.1499 3.0672 3.0672 2.9515 2.5390 2.5390 2.5021 1.6950 1.6950 1.8226 1.8226 0.4069 1.1409 1.1409 1.1572 1.1572 1.1002 1.1002 0.9611 0.9611 0.7777 0.7777 0.9052 0.9052 0.8051 0.8051 0.7101 0.7101 0.6807 0.6807 0.3577 0.4977 0.4977 0.3864 0.3864 0.3591 0.3591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78210.58227524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03550127 PAW double counting = 82231.02055080 -81834.42771746 entropy T*S EENTRO = 0.04016228 eigenvalues EBANDS = -5168.05186790 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13255313 eV energy without entropy = -846.17271541 energy(sigma->0) = -846.14594056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 2553 total energy-change (2. order) :-0.2551426E-03 (-0.8216739E-06) number of electron 560.0000112 magnetization augmentation part 41.6878414 magnetization Broyden mixing: rms(total) = 0.92416E-02 rms(broyden)= 0.92413E-02 rms(prec ) = 0.10479E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3762 7.2746 3.0161 3.0161 2.8745 2.8745 2.8385 2.4677 1.6944 1.6944 1.7817 1.7817 0.4069 1.0475 1.0475 0.9652 0.9652 1.1412 1.1412 1.1383 1.1383 0.9761 0.9761 0.9572 0.8255 0.8255 0.8148 0.6532 0.6532 0.7060 0.7060 0.6743 0.6743 0.3577 0.4989 0.4989 0.4727 0.3597 0.3597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78210.76752437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03496396 PAW double counting = 82231.10229460 -81834.50934060 entropy T*S EENTRO = 0.03950752 eigenvalues EBANDS = -5167.86580251 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13280828 eV energy without entropy = -846.17231580 energy(sigma->0) = -846.14597745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 3831 total energy-change (2. order) :-0.3010426E-03 (-0.1228249E-04) number of electron 560.0000112 magnetization augmentation part 41.6879472 magnetization Broyden mixing: rms(total) = 0.96552E-02 rms(broyden)= 0.96547E-02 rms(prec ) = 0.11106E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3883 7.4350 3.9935 2.7970 2.7970 3.4498 2.5548 1.6919 1.6919 2.2832 1.4454 1.4454 1.5356 1.5356 0.4069 1.0220 1.0220 1.0623 1.0623 1.1563 1.1563 0.9802 0.9802 1.0060 0.8289 0.8289 0.6817 0.6817 0.8498 0.7096 0.7096 0.7055 0.7055 0.3577 0.4910 0.4910 0.4376 0.4376 0.3590 0.3590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78210.97702242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03447860 PAW double counting = 82231.38889455 -81834.79559111 entropy T*S EENTRO = 0.03891415 eigenvalues EBANDS = -5167.65587620 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13310932 eV energy without entropy = -846.17202347 energy(sigma->0) = -846.14608070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 3975 total energy-change (2. order) :-0.9921877E-03 (-0.1121436E-04) number of electron 560.0000112 magnetization augmentation part 41.6879321 magnetization Broyden mixing: rms(total) = 0.11056E-01 rms(broyden)= 0.11055E-01 rms(prec ) = 0.13087E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3667 7.5244 3.8388 2.8917 2.8917 3.4660 2.5150 1.6938 1.6938 2.2281 1.6180 1.6180 1.2999 1.2999 0.4069 0.4584 1.0070 1.0070 1.0789 1.0789 1.1873 1.1873 0.9623 0.9623 1.0202 0.8394 0.8394 0.8751 0.6744 0.6744 0.7095 0.7095 0.7054 0.7054 0.3577 0.4921 0.4921 0.4699 0.4699 0.3591 0.3591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78211.57858588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03462107 PAW double counting = 82230.43362854 -81833.84070837 entropy T*S EENTRO = 0.03784947 eigenvalues EBANDS = -5167.05399947 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13410151 eV energy without entropy = -846.17195098 energy(sigma->0) = -846.14671800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 3480 total energy-change (2. order) : 0.6417476E-03 (-0.3038087E-04) number of electron 560.0000112 magnetization augmentation part 41.6879011 magnetization Broyden mixing: rms(total) = 0.12212E-01 rms(broyden)= 0.12211E-01 rms(prec ) = 0.13791E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3536 7.7257 3.9227 2.5707 2.5707 3.1634 2.5356 1.6947 1.6947 1.4913 2.2347 1.5996 1.5996 1.2875 1.2875 0.4069 1.0155 1.0155 1.2060 1.2060 1.0809 1.0809 1.0260 0.9373 0.9373 0.8635 0.8635 0.8452 0.6944 0.6944 0.7075 0.7075 0.7100 0.6925 0.3577 0.4992 0.4992 0.4502 0.4502 0.4542 0.3593 0.3593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78211.16470094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03560502 PAW double counting = 82232.94467635 -81836.35084910 entropy T*S EENTRO = 0.03845302 eigenvalues EBANDS = -5167.46973724 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13345976 eV energy without entropy = -846.17191278 energy(sigma->0) = -846.14627743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 3903 total energy-change (2. order) : 0.6510564E-03 (-0.1621642E-04) number of electron 560.0000112 magnetization augmentation part 41.6879567 magnetization Broyden mixing: rms(total) = 0.10335E-01 rms(broyden)= 0.10334E-01 rms(prec ) = 0.11658E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3853 7.8305 4.9506 3.9135 3.2074 2.6158 1.7181 1.7181 1.6951 1.6951 2.2714 1.3563 1.3563 1.5779 1.5779 0.4069 1.0441 1.0441 1.2135 1.2135 1.0553 1.0553 0.9272 0.9272 0.9692 0.8446 0.8446 0.8682 0.7398 0.7398 0.7171 0.7171 0.6985 0.6985 0.3577 0.5111 0.5111 0.4900 0.4900 0.4487 0.4487 0.3592 0.3592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78210.72713446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03596301 PAW double counting = 82234.83620146 -81838.24167612 entropy T*S EENTRO = 0.03947110 eigenvalues EBANDS = -5167.90872681 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13280870 eV energy without entropy = -846.17227981 energy(sigma->0) = -846.14596574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 4146 total energy-change (2. order) : 0.4439399E-03 (-0.3067857E-04) number of electron 560.0000112 magnetization augmentation part 41.6877949 magnetization Broyden mixing: rms(total) = 0.87825E-02 rms(broyden)= 0.87810E-02 rms(prec ) = 0.99188E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4050 7.9123 6.6979 3.9405 2.8839 2.5243 2.5243 1.6719 1.6719 1.6954 1.6954 1.3633 1.3633 1.6215 1.6215 0.4069 1.0511 1.0511 1.2008 1.2008 1.0516 1.0516 0.9447 0.9447 0.9622 0.8314 0.8314 0.7446 0.7446 0.8370 0.7098 0.7098 0.7095 0.7095 0.5527 0.5527 0.3577 0.4961 0.4961 0.4536 0.4536 0.4543 0.3591 0.3591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78210.36845297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03746168 PAW double counting = 82237.66856780 -81841.07322592 entropy T*S EENTRO = 0.04070541 eigenvalues EBANDS = -5168.27051390 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13236476 eV energy without entropy = -846.17307018 energy(sigma->0) = -846.14593323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 4290 total energy-change (2. order) : 0.4911025E-03 (-0.3128200E-04) number of electron 560.0000112 magnetization augmentation part 41.6877053 magnetization Broyden mixing: rms(total) = 0.69892E-02 rms(broyden)= 0.69852E-02 rms(prec ) = 0.81530E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4194 8.2382 7.9869 3.7881 2.6251 2.6251 2.5570 1.6490 1.6490 1.6957 1.6957 1.6708 1.6708 1.3375 1.3375 0.4069 1.0395 1.0395 1.1957 1.1957 1.0514 1.0514 0.9641 0.9641 0.9554 0.8514 0.8514 0.6310 0.6310 0.7198 0.7198 0.7735 0.7735 0.7080 0.7080 0.7017 0.3577 0.4949 0.4949 0.4885 0.4885 0.4762 0.4762 0.3592 0.3592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78209.95938232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03754859 PAW double counting = 82237.86047891 -81841.26513850 entropy T*S EENTRO = 0.04297909 eigenvalues EBANDS = -5168.68145256 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13187366 eV energy without entropy = -846.17485275 energy(sigma->0) = -846.14620002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- eigenvalue-minimisations : 4353 total energy-change (2. order) : 0.4541529E-03 (-0.4556142E-04) number of electron 560.0000112 magnetization augmentation part 41.6876171 magnetization Broyden mixing: rms(total) = 0.66460E-02 rms(broyden)= 0.66364E-02 rms(prec ) = 0.81236E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5082 11.5071 7.9152 3.9570 2.7327 2.7327 2.4999 2.4999 1.7540 1.7540 1.1697 1.1697 0.5017 0.9019 0.9019 1.2508 0.7315 0.7315 1.0200 1.0200 1.0334 1.0334 0.8017 0.8017 1.0270 0.8375 0.8375 0.8043 0.2274 0.5858 0.5858 0.3319 0.3319 0.4587 0.4587 0.6624 0.6624 0.4477 0.5042 0.5042 0.6376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78209.55112083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03735139 PAW double counting = 82238.13565929 -81841.54017575 entropy T*S EENTRO = 0.04631478 eigenvalues EBANDS = -5169.09254151 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13141951 eV energy without entropy = -846.17773429 energy(sigma->0) = -846.14685777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.1830307E-03 (-0.7623138E-04) number of electron 560.0000112 magnetization augmentation part 41.6875088 magnetization Broyden mixing: rms(total) = 0.61315E-02 rms(broyden)= 0.61247E-02 rms(prec ) = 0.80349E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5943 15.9255 7.9636 3.7854 2.9536 2.9536 2.4526 2.4526 1.8022 1.8022 1.1598 1.1598 0.9360 0.9360 0.1967 0.7529 0.7529 0.9160 0.9160 1.0039 1.0039 1.0289 1.0289 1.1524 1.1091 0.8117 0.8117 0.8067 0.3231 0.3231 0.3127 0.3127 0.4406 0.4406 0.6911 0.6911 0.5859 0.5859 0.4551 0.5044 0.5044 0.6211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78209.37531213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03700169 PAW double counting = 82237.45411359 -81840.85873851 entropy T*S EENTRO = 0.04834229 eigenvalues EBANDS = -5169.26973655 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13123648 eV energy without entropy = -846.17957877 energy(sigma->0) = -846.14735058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 52) --------------------------------------- eigenvalue-minimisations : 3561 total energy-change (2. order) : 0.4277510E-03 (-0.1288448E-05) number of electron 560.0000112 magnetization augmentation part 41.6875754 magnetization Broyden mixing: rms(total) = 0.81755E-02 rms(broyden)= 0.81655E-02 rms(prec ) = 0.10808E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5610 15.7029 7.9524 3.8425 2.9998 2.9998 2.4397 2.4397 1.7809 1.7809 1.1607 1.1607 0.8380 0.8380 0.9431 0.9431 0.1730 0.1730 0.8368 0.8368 1.1466 1.1466 1.0043 1.0043 1.0394 1.0394 0.8106 0.8106 0.7952 0.6981 0.6981 0.4487 0.4487 0.5986 0.5986 0.3158 0.3158 0.3680 0.3680 0.4959 0.4959 0.4621 0.6097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78209.12576819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03692185 PAW double counting = 82237.14129546 -81840.54582483 entropy T*S EENTRO = 0.05184269 eigenvalues EBANDS = -5169.52236883 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13080873 eV energy without entropy = -846.18265141 energy(sigma->0) = -846.14808962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 53) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.1150958E-03 (-0.2255721E-04) number of electron 560.0000112 magnetization augmentation part 41.6874950 magnetization Broyden mixing: rms(total) = 0.71998E-02 rms(broyden)= 0.71995E-02 rms(prec ) = 0.96560E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5257 15.5092 7.9504 3.8126 2.9918 2.9918 2.4863 2.4863 1.7804 1.7804 1.1344 1.1344 0.8947 0.8947 1.0002 1.0002 0.2136 0.2136 0.7619 0.7619 1.1470 1.1470 1.0249 1.0249 1.0097 1.0097 0.0835 0.8157 0.8157 0.7739 0.4544 0.4544 0.7012 0.7012 0.5945 0.5945 0.3149 0.3149 0.3717 0.3717 0.5002 0.5002 0.4470 0.6334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78209.17795431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03700615 PAW double counting = 82237.17015914 -81840.57468185 entropy T*S EENTRO = 0.05099108 eigenvalues EBANDS = -5169.46953716 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13092382 eV energy without entropy = -846.18191490 energy(sigma->0) = -846.14792085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 54) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.9161262E-04 (-0.4316089E-08) number of electron 560.0000112 magnetization augmentation part 41.6874802 magnetization Broyden mixing: rms(total) = 0.66602E-02 rms(broyden)= 0.66597E-02 rms(prec ) = 0.89526E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4929 14.3289 7.9621 4.0114 2.9740 2.9740 2.4312 2.4312 1.8118 1.8118 1.0410 1.0410 0.8059 0.8059 1.0819 1.0819 0.2934 0.2934 0.8743 0.8743 1.2432 1.0535 1.0535 1.0094 1.0094 1.0219 0.5362 0.5362 0.7845 0.7845 0.8223 0.6540 0.6540 0.4048 0.4048 0.2797 0.3373 0.3373 0.6872 0.6872 0.4770 0.4770 0.4295 0.5369 0.5369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78209.23868903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03710423 PAW double counting = 82237.19600379 -81840.60052589 entropy T*S EENTRO = 0.05019598 eigenvalues EBANDS = -5169.40819763 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13101543 eV energy without entropy = -846.18121141 energy(sigma->0) = -846.14774743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 55) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.2289661E-03 (-0.2675036E-05) number of electron 560.0000112 magnetization augmentation part 41.6874305 magnetization Broyden mixing: rms(total) = 0.55866E-02 rms(broyden)= 0.55825E-02 rms(prec ) = 0.74821E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3613 6.7655 6.7655 4.2837 4.2837 2.5248 2.0564 2.0564 1.7397 1.7397 1.3471 1.3471 1.0437 1.0437 0.5162 0.5162 1.1533 1.1533 1.0419 1.0419 1.0598 1.0598 0.0833 0.8143 0.8143 0.6163 0.6163 0.8008 0.8008 0.5956 0.5956 0.4097 0.4097 0.4883 0.4883 0.5849 0.5849 0.2733 0.2733 0.3318 0.3318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78209.36858431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03739090 PAW double counting = 82237.65356278 -81841.05806650 entropy T*S EENTRO = 0.04817810 eigenvalues EBANDS = -5169.27681849 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13124440 eV energy without entropy = -846.17942250 energy(sigma->0) = -846.14730377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 56) --------------------------------------- eigenvalue-minimisations : 4029 total energy-change (2. order) :-0.2546802E-03 (-0.1378505E-04) number of electron 560.0000112 magnetization augmentation part 41.6875137 magnetization Broyden mixing: rms(total) = 0.54869E-02 rms(broyden)= 0.54816E-02 rms(prec ) = 0.69841E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3582 6.7219 6.7219 4.3326 4.3326 2.5351 2.4277 1.8189 1.8189 1.8732 1.2964 1.2964 1.1779 1.1779 1.1311 1.1311 1.0860 1.0860 1.0129 1.0129 0.4960 0.4960 0.0945 0.7358 0.7358 0.8602 0.8602 0.5794 0.5794 0.7268 0.7268 0.2638 0.2638 0.3553 0.3553 0.6272 0.6272 0.5508 0.5508 0.4226 0.4226 0.3655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78209.49863684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03721792 PAW double counting = 82238.66675164 -81842.07090909 entropy T*S EENTRO = 0.04610977 eigenvalues EBANDS = -5169.14512561 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13149908 eV energy without entropy = -846.17760886 energy(sigma->0) = -846.14686901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 57) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.3284731E-05 (-0.1583806E-04) number of electron 560.0000112 magnetization augmentation part 41.6875394 magnetization Broyden mixing: rms(total) = 0.64007E-02 rms(broyden)= 0.64003E-02 rms(prec ) = 0.78550E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3590 6.8964 6.8964 4.3355 4.3355 2.5484 2.2695 2.1357 1.8483 1.8483 1.3399 1.3399 1.2260 1.2260 1.2689 1.2689 0.7969 0.7969 1.0076 1.0076 1.0198 1.0198 0.4727 0.4727 0.0929 0.5954 0.5954 0.8101 0.8101 0.7671 0.7671 0.5613 0.5613 0.3784 0.3784 0.2701 0.2701 0.4846 0.4846 0.3595 0.3595 0.5774 0.5774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78209.48006554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03720910 PAW double counting = 82238.75921533 -81842.16306923 entropy T*S EENTRO = 0.04635915 eigenvalues EBANDS = -5169.16423773 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13149580 eV energy without entropy = -846.17785494 energy(sigma->0) = -846.14694885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 58) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) : 0.6840492E-04 ( 0.1729259E-06) number of electron 560.0000112 magnetization augmentation part 41.6875406 magnetization Broyden mixing: rms(total) = 0.67286E-02 rms(broyden)= 0.67284E-02 rms(prec ) = 0.82742E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3682 6.6937 6.6937 4.3200 4.3200 2.5795 2.2644 2.2644 1.4755 1.4755 1.8670 1.8670 1.9799 1.2527 1.2527 0.4664 0.4664 0.1159 0.9236 0.9236 0.9825 0.9825 0.9296 0.9296 0.9481 0.9481 0.8562 0.8562 0.6849 0.6849 0.6313 0.6313 0.6870 0.6870 0.2668 0.2668 0.3697 0.3697 0.5234 0.5234 0.3647 0.3647 0.6105 0.5297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78209.43174818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03720586 PAW double counting = 82238.57872100 -81841.98232903 entropy T*S EENTRO = 0.04694259 eigenvalues EBANDS = -5169.21331277 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13142739 eV energy without entropy = -846.17836998 energy(sigma->0) = -846.14707492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 59) --------------------------------------- eigenvalue-minimisations : 2283 total energy-change (2. order) :-0.2739124E-03 ( 0.4242398E-05) number of electron 560.0000112 magnetization augmentation part 41.6875083 magnetization Broyden mixing: rms(total) = 0.62708E-02 rms(broyden)= 0.62678E-02 rms(prec ) = 0.74155E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3780 7.1173 7.1173 4.5332 4.5332 2.5566 2.2985 2.2985 2.0435 1.8719 1.8719 1.4073 1.4073 1.2318 1.2318 0.5062 0.5062 0.8170 0.8170 1.0083 1.0083 0.9005 0.9005 0.9921 0.9921 0.0875 0.9446 0.9446 0.7904 0.7904 0.6602 0.6602 0.5703 0.5703 0.2630 0.2630 0.3770 0.3770 0.3323 0.3323 0.4538 0.4538 0.6561 0.5676 0.5676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78209.64659560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03705773 PAW double counting = 82238.54022958 -81841.94349833 entropy T*S EENTRO = 0.04476664 eigenvalues EBANDS = -5168.99675445 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13170130 eV energy without entropy = -846.17646795 energy(sigma->0) = -846.14662352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 60) --------------------------------------- eigenvalue-minimisations : 3633 total energy-change (2. order) :-0.1743329E-03 (-0.9194520E-05) number of electron 560.0000112 magnetization augmentation part 41.6875833 magnetization Broyden mixing: rms(total) = 0.63703E-02 rms(broyden)= 0.63684E-02 rms(prec ) = 0.74443E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2002 4.8373 4.0087 4.0087 2.6157 2.4822 2.4822 1.7669 1.7669 1.6863 1.6863 1.4805 1.4805 1.1253 1.1253 0.2167 0.5337 0.5337 1.0427 1.0427 0.8418 0.8418 0.9434 0.9434 0.8580 0.8580 0.0463 0.7263 0.7263 0.5663 0.5663 0.4061 0.4061 0.2309 0.2484 0.3711 0.3711 0.3733 0.6538 0.5883 0.5176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78209.79334902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03695954 PAW double counting = 82238.26250212 -81841.66584684 entropy T*S EENTRO = 0.04354218 eigenvalues EBANDS = -5168.84877675 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13187564 eV energy without entropy = -846.17541782 energy(sigma->0) = -846.14638970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 61) --------------------------------------- eigenvalue-minimisations : 2958 total energy-change (2. order) : 0.1349612E-04 (-0.7546222E-05) number of electron 560.0000112 magnetization augmentation part 41.6876365 magnetization Broyden mixing: rms(total) = 0.71805E-02 rms(broyden)= 0.71803E-02 rms(prec ) = 0.82558E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1779 5.0784 3.8503 3.8503 2.5198 2.5198 2.4549 1.7664 1.7664 1.6596 1.6596 1.4615 1.4615 1.1310 1.1310 0.6361 0.6361 1.0594 1.0594 1.0370 1.0370 0.7806 0.7806 0.0553 0.2039 0.2039 0.8706 0.8706 0.7303 0.7303 0.6144 0.6144 0.4938 0.4938 0.3973 0.3973 0.5764 0.2731 0.2731 0.3697 0.3697 0.4174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78209.77807673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03709262 PAW double counting = 82238.24693215 -81841.65030346 entropy T*S EENTRO = 0.04370684 eigenvalues EBANDS = -5168.86430669 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13186214 eV energy without entropy = -846.17556898 energy(sigma->0) = -846.14643109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 62) --------------------------------------- eigenvalue-minimisations : 1788 total energy-change (2. order) :-0.7256313E-06 (-0.3076982E-06) number of electron 560.0000112 magnetization augmentation part 41.6876365 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.11592213 -Hartree energ DENC = -78209.78364552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03711551 PAW double counting = 82238.23109581 -81841.63445858 entropy T*S EENTRO = 0.04369887 eigenvalues EBANDS = -5168.85876209 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13186287 eV energy without entropy = -846.17556174 energy(sigma->0) = -846.14642916 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test 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-2.5845 2.00028 272 -2.5753 2.00036 273 -2.5461 2.00076 274 -2.4920 2.00270 275 -2.4843 2.00318 276 -2.4497 2.00646 277 -2.4074 2.01389 278 -2.2991 2.05516 279 -2.1710 2.00813 280 -2.1182 1.83720 281 2.7030 -0.00000 282 3.0874 -0.00000 283 3.5445 0.00000 284 3.9457 0.00000 285 4.3345 0.00000 286 4.3559 0.00000 287 4.5188 0.00000 288 4.6201 0.00000 289 4.7215 0.00000 290 4.8862 0.00000 291 4.9514 0.00000 292 5.0560 0.00000 293 5.0863 0.00000 294 5.2109 0.00000 295 5.2929 0.00000 296 5.3203 0.00000 297 5.4402 0.00000 298 5.4804 0.00000 299 5.5072 0.00000 300 5.5792 0.00000 301 5.6526 0.00000 302 5.6978 0.00000 303 5.7704 0.00000 304 5.8876 0.00000 305 5.9086 0.00000 306 5.9452 0.00000 307 6.0086 0.00000 308 6.0662 0.00000 309 6.1533 0.00000 310 6.1841 0.00000 311 6.2125 0.00000 312 6.2643 0.00000 313 6.3200 0.00000 314 6.4341 0.00000 315 6.4561 0.00000 316 6.4809 0.00000 317 6.4922 0.00000 318 6.5158 0.00000 319 6.5571 0.00000 320 6.5920 0.00000 321 6.6342 0.00000 322 6.6429 0.00000 323 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XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57740.42145 57513.10416-69076.59816 6.53068 339.16262 -122.76418 Hartree 67791.82947 67321.62042-56905.75636 50.06712 366.52094 -71.38785 E(xc) -2610.79019 -2609.39164 -2610.88205 0.66410 -0.22006 -0.45585 Local ************************118071.84444 -39.21315 -720.37987 163.69441 n-local -802.71596 -796.50538 -783.06199 -9.32103 -3.17735 1.42612 augment 335.83804 331.40465 330.57144 0.10920 1.26216 1.80290 Kinetic 10536.64127 10465.37030 10449.63776 1.15491 18.65205 27.53257 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.1341256 -25.2673749 -40.6477357 9.9918308 1.8204975 -0.1518852 in kB -13.7811939 -18.1986155 -29.2761917 7.1965326 1.3111981 -0.1093940 external PRESSURE = -20.4186670 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now 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----------------------------------------------------------------------------------- 1.22251 1.26131 9.04344 0.007997 0.134211 0.219316 3.61639 1.20186 7.19583 -0.070796 -0.050134 0.078240 2.93514 0.85385 14.25022 0.082567 -0.109087 -0.075662 0.95336 3.86737 3.50655 -0.015366 -0.028414 0.129111 0.88511 3.71588 10.83686 -0.150657 0.444951 -0.607494 3.39957 3.60760 5.35624 -0.006103 0.012679 0.069708 3.33962 3.36737 12.56541 -0.114141 -0.000724 -0.122347 1.23036 6.14443 8.94875 -0.119666 -0.202272 0.375786 3.67381 6.07690 7.18436 -0.026479 0.002385 0.204210 3.24706 5.76274 14.44754 0.113889 0.076767 -0.096792 1.08088 8.72505 3.43409 -0.009058 -0.000591 0.117207 0.83505 8.52989 10.86021 0.346054 -0.242453 0.045958 3.47900 8.48857 5.35309 -0.009612 -0.040228 0.079554 3.35486 8.17110 12.63260 -0.226982 -0.016196 -0.371400 6.06295 1.68164 9.06016 0.029722 -0.029862 -0.080468 8.44711 0.95776 7.22042 0.093504 -0.010713 0.041200 7.89781 1.21632 14.47530 -0.032247 -0.102848 -0.197080 5.78885 3.58967 3.47989 0.042748 -0.029697 0.139896 5.82152 4.13223 10.79981 -0.288878 0.849812 -0.115702 8.22723 3.38064 5.37634 0.027743 0.041597 0.071542 8.14884 3.45122 12.56317 -0.162186 0.090307 -0.300071 6.13485 6.60862 9.02305 -0.066748 -0.067416 0.252846 8.50944 5.88563 7.14719 0.088035 0.043822 0.178017 7.94972 6.41107 15.28664 0.212827 0.191300 -0.203861 5.86005 8.46696 3.45793 0.044687 0.004604 0.160359 5.72428 9.00627 10.85230 0.321118 -0.700266 0.671540 8.32562 8.27961 5.30484 0.005727 -0.003247 0.049211 8.17103 8.34073 12.77915 -0.050458 0.220890 -0.247385 9.39864 3.78391 15.25186 -0.011427 0.062569 -0.154427 5.24158 2.18804 15.25044 0.022492 -0.238508 -0.324168 5.53393 5.04376 16.54615 -0.355055 0.191769 -0.791202 0.67119 0.16173 2.42132 -0.004368 -0.002853 -0.033604 0.76780 0.29346 10.27278 -0.100241 0.011123 -0.079711 2.91128 2.35946 6.28834 0.003082 0.043451 -0.040719 2.92675 1.79923 12.91432 0.029833 0.066369 -0.028018 1.47831 2.63152 2.52086 0.014813 0.020890 -0.046875 1.49556 2.70844 9.72226 -0.031153 -0.230494 -0.182024 4.04844 4.78404 6.27610 0.019972 -0.113953 -0.086616 3.44628 4.24497 13.93270 0.004992 -0.031710 0.071400 4.50654 3.02370 4.31286 0.063307 -0.018391 -0.065283 4.34341 3.66693 11.26079 -0.469709 -0.698454 1.179410 2.14386 4.25717 4.55451 -0.076751 0.023664 -0.059464 1.90373 3.95884 12.03262 0.139670 -0.036308 0.053520 2.57870 0.69806 8.34730 0.062351 -0.007800 -0.092047 1.45730 0.69046 14.92134 0.094465 0.094531 0.075317 0.11021 1.42344 7.87481 -0.079332 0.010775 -0.100489 8.73690 2.26110 15.43366 0.019569 0.066382 0.100343 0.46855 5.08377 2.57039 0.000636 0.009191 -0.029449 0.66453 5.14960 10.10374 -0.270538 0.198366 -0.514950 2.97805 7.24526 6.28421 -0.016130 0.090151 -0.088002 3.71917 6.70371 13.18354 -0.042690 -0.321160 0.200067 1.58928 7.44464 2.49881 0.013805 -0.020997 -0.044106 1.37728 7.59736 9.65529 -0.041110 0.096661 -0.071885 4.08337 9.68223 6.28579 0.019307 -0.065805 -0.054576 3.64838 9.19103 13.85245 -0.026363 0.279536 0.289982 4.61780 7.90053 4.34818 0.049674 0.007342 -0.051180 4.25961 8.49336 11.33067 0.300840 0.136366 -0.304035 2.24916 9.12422 4.50229 -0.059853 0.026223 -0.053707 1.79826 8.39730 12.17029 0.153446 0.025738 0.084142 2.67365 5.63953 8.39714 0.099351 0.024230 -0.146803 0.25361 6.27231 7.66067 -0.054354 0.057505 -0.156412 8.99388 5.25040 15.92605 0.067577 -0.027169 0.110783 5.41072 9.63904 2.44869 0.006891 -0.002350 -0.046533 5.58200 0.79556 10.34351 0.091669 -0.019988 0.187931 7.93904 1.91280 6.00913 -0.033020 0.059476 -0.035530 7.62937 1.97195 13.03947 -0.001091 -0.043519 0.112535 6.31234 2.32119 2.53686 -0.013317 0.006110 -0.043238 6.39338 3.17739 9.61049 0.085972 -0.092950 0.130436 8.53974 4.34863 6.64330 -0.021332 -0.127706 -0.115794 8.97620 4.18692 13.72703 0.093442 0.063549 0.199135 9.47558 3.22251 4.35528 0.091903 -0.019462 -0.077333 9.19630 3.19497 11.41241 0.972920 -0.329631 -1.670347 6.95325 3.96298 4.55802 -0.083761 0.016452 -0.064871 6.85670 4.26285 12.05008 0.192224 -0.106675 0.094745 7.36775 0.96360 8.43014 -0.062139 0.016970 0.010312 6.47883 1.04729 15.29244 -0.104929 0.073537 0.079283 4.92637 1.82554 7.91693 0.036707 0.006974 0.014101 3.80646 1.46561 15.50083 -0.007499 0.038751 0.081515 5.37401 4.77851 2.47698 -0.007534 0.020273 -0.068470 5.70209 5.65574 10.26315 -0.200446 0.100388 -0.423545 8.02405 6.79255 5.89061 -0.038696 0.077269 -0.075030 8.13518 7.01162 13.74135 0.074821 -0.148711 0.104324 6.35244 7.18407 2.51896 0.012861 -0.000110 -0.047253 6.29235 8.10836 9.62738 -0.000347 0.095768 -0.121746 8.64195 9.21814 6.59683 0.003070 -0.063265 -0.060695 8.58395 9.54541 13.93820 0.038627 0.062259 0.033563 9.57290 8.14634 4.28435 0.103652 -0.016081 -0.065276 9.10077 8.08767 11.38626 -0.915246 0.412490 1.966937 7.05564 8.87635 4.48975 -0.099580 0.044064 -0.083714 6.72973 8.83745 12.16516 0.077140 -0.032122 0.021188 7.53745 6.07474 8.42896 0.005775 -0.017257 -0.080519 6.52173 5.67958 15.35642 0.028650 -0.149112 -0.266208 5.04257 6.65376 7.83014 -0.033201 0.017189 -0.123296 4.18898 5.81620 15.77844 -0.208894 0.077678 0.332356 5.37259 3.41269 16.28271 0.053693 0.164302 0.122447 5.25373 2.62927 13.65042 -0.109274 0.102857 0.177207 8.12337 7.62255 16.38617 0.022344 -0.056631 0.014178 1.17910 3.58334 15.77204 0.020084 -0.016832 0.037363 1.73861 6.33920 14.78046 0.372132 -0.090916 0.015152 6.57663 5.06475 17.86165 -0.211004 0.295645 0.419857 4.27769 5.67586 18.06695 -0.221054 -0.123677 -0.225485 0.97890 1.10553 2.51757 0.000310 -0.023668 0.000834 1.91994 2.91559 1.70414 0.005422 -0.015459 0.020439 0.90863 5.97807 2.57133 0.003218 -0.005289 0.007839 2.02044 7.69333 1.66475 -0.003128 -0.010967 0.039090 5.74587 0.83143 2.53578 0.003641 -0.017200 -0.013679 6.68857 2.58671 1.68167 0.002769 -0.010311 0.022344 5.74850 5.70069 2.54215 0.012602 0.006617 0.006739 6.74205 7.43679 1.66582 0.009181 -0.017800 0.031927 5.97266 2.20814 13.13075 0.052926 -0.014500 -0.026840 0.77077 0.14309 14.50088 -0.139909 -0.101140 -0.080412 7.52501 8.38132 16.28459 0.045137 0.036856 -0.014131 1.44708 2.64098 15.78956 0.055014 0.000090 -0.008088 1.24462 5.94755 15.52147 0.007389 -0.022640 0.076576 7.53426 5.15073 17.71203 -0.098585 -0.012184 -0.219982 4.88814 6.11207 18.68952 -0.020628 0.139622 0.155127 3.75161 6.32170 17.50906 0.445079 -0.435442 0.511880 ----------------------------------------------------------------------------------- total drift: 0.065238 0.042887 0.030949 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.1318628664 eV energy without entropy= -846.1755617357 energy(sigma->0) = -846.14642916 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.985 0.501 2.117 4 0.627 0.982 0.503 2.113 5 0.625 1.001 0.534 2.160 6 0.619 0.975 0.509 2.103 7 0.606 0.927 0.473 2.006 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.624 0.973 0.497 2.094 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.517 2.119 13 0.619 0.974 0.508 2.102 14 0.626 0.995 0.525 2.145 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.950 0.475 2.044 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.520 2.129 20 0.617 0.981 0.519 2.118 21 0.636 1.030 0.555 2.221 22 0.619 0.988 0.526 2.134 23 0.621 0.988 0.524 2.133 24 0.621 0.947 0.471 2.038 25 0.629 0.982 0.500 2.112 26 0.616 0.966 0.502 2.084 27 0.617 0.980 0.518 2.116 28 0.599 0.889 0.430 1.917 29 0.624 0.959 0.476 2.059 30 0.624 0.966 0.487 2.077 31 0.590 0.879 0.436 1.905 32 1.238 2.974 0.009 4.222 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.975 0.006 4.217 36 1.238 2.973 0.010 4.220 37 1.234 3.000 0.006 4.240 38 1.233 2.996 0.005 4.234 39 1.236 3.007 0.006 4.249 40 1.235 2.990 0.006 4.231 41 1.234 2.978 0.005 4.216 42 1.234 2.992 0.005 4.231 43 1.238 3.008 0.006 4.252 44 1.235 2.991 0.006 4.232 45 1.239 2.972 0.010 4.221 46 1.230 3.005 0.005 4.240 47 1.236 2.963 0.006 4.205 48 1.239 2.973 0.009 4.221 49 1.232 3.000 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.236 2.989 0.006 4.232 52 1.238 2.972 0.010 4.220 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.989 0.007 4.237 56 1.235 2.991 0.006 4.232 57 1.232 3.002 0.005 4.240 58 1.234 2.993 0.005 4.232 59 1.233 2.991 0.005 4.229 60 1.236 2.989 0.006 4.231 61 1.233 3.002 0.005 4.240 62 1.240 2.950 0.006 4.196 63 1.239 2.972 0.009 4.221 64 1.235 2.992 0.006 4.233 65 1.234 2.998 0.006 4.237 66 1.243 2.990 0.007 4.239 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 1.241 2.997 0.007 4.245 71 1.230 3.006 0.005 4.241 72 1.233 3.020 0.006 4.259 73 1.232 2.996 0.005 4.234 74 1.238 2.995 0.006 4.239 75 1.232 3.005 0.005 4.242 76 1.240 2.952 0.006 4.198 77 1.231 3.005 0.005 4.241 78 1.242 2.974 0.007 4.223 79 1.239 2.974 0.009 4.222 80 1.234 3.001 0.006 4.241 81 1.235 2.995 0.006 4.235 82 1.229 2.971 0.004 4.204 83 1.238 2.972 0.010 4.221 84 1.233 2.999 0.006 4.238 85 1.232 2.999 0.005 4.237 86 1.233 2.947 0.005 4.184 87 1.229 3.010 0.004 4.243 88 1.238 2.953 0.006 4.197 89 1.233 2.995 0.005 4.233 90 1.229 2.978 0.004 4.212 91 1.231 3.008 0.005 4.244 92 1.241 2.984 0.006 4.231 93 1.231 3.007 0.005 4.243 94 1.236 2.970 0.005 4.211 95 1.230 2.991 0.005 4.226 96 1.245 2.981 0.010 4.236 97 1.244 2.952 0.011 4.207 98 1.246 2.957 0.011 4.214 99 1.244 2.953 0.010 4.207 100 1.242 2.956 0.010 4.208 101 1.250 2.949 0.014 4.213 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.154 111 0.149 0.006 0.000 0.155 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.152 0.006 0.000 0.158 115 0.152 0.006 0.000 0.158 116 0.152 0.006 0.000 0.158 117 0.141 0.005 0.000 0.147 -------------------------------------------------- tot 108.08 239.24 16.07 363.39 total amount of memory used by VASP MPI-rank0 426137. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12071. 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): 1140.992 User time (sec): 846.325 System time (sec): 294.667 Elapsed time (sec): 1142.619 Maximum memory used (kb): 957648. Average memory used (kb): N/A Minor page faults: 427385 Major page faults: 0 Voluntary context switches: 41780