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 23:43:08 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 0.087 0.608- 55 1.62 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 0.345 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 0.334 0.591 0.616- 39 1.61 51 1.63 94 1.63 99 1.64 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- 57 1.61 51 1.62 59 1.63 55 1.63 15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.810 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 68 1.63 74 1.63 20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.836 0.355 0.536- 72 1.58 74 1.60 70 1.62 66 1.64 22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.817 0.659 0.652- 92 1.62 97 1.64 82 1.66 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 0.857 0.545- 90 1.64 82 1.65 88 1.69 86 1.72 29 0.965 0.388 0.651- 98 1.62 70 1.62 62 1.67 47 1.67 30 0.538 0.225 0.651- 95 1.62 78 1.63 96 1.66 76 1.68 31 0.568 0.518 0.706- 95 1.66 92 1.67 100 1.69 94 1.72 101 2.08 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 0.353 0.435 0.595- 10 1.61 7 1.63 40 0.462 0.310 0.184- 6 1.63 18 1.63 41 0.446 0.376 0.481- 19 1.62 7 1.67 42 0.220 0.437 0.194- 6 1.63 4 1.63 43 0.196 0.406 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 0.98 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 0.381 0.687 0.563- 14 1.62 10 1.63 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 0.944 0.592- 3 1.62 14 1.63 56 0.474 0.811 0.186- 13 1.63 25 1.63 57 0.437 0.872 0.484- 14 1.61 26 1.62 58 0.231 0.936 0.192- 13 1.62 11 1.63 59 0.185 0.862 0.520- 14 1.63 12 1.63 60 0.274 0.579 0.358- 8 1.63 9 1.63 61 0.026 0.644 0.327- 23 1.62 8 1.62 62 0.923 0.539 0.680- 29 1.67 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 0.203 0.557- 17 1.64 21 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 1.62 29 1.62 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 1.60 19 1.63 75 0.756 0.099 0.360- 15 1.62 16 1.62 76 0.665 0.108 0.653- 17 1.65 30 1.68 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.390 0.151 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 0.586- 28 1.65 24 1.66 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 0.670 0.583 0.655- 24 1.62 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 1.72 95 0.551 0.351 0.695- 30 1.62 31 1.66 96 0.538 0.271 0.583- 110 0.99 30 1.66 97 0.834 0.783 0.700- 112 0.97 24 1.64 98 0.121 0.368 0.673- 113 0.98 29 1.62 99 0.180 0.650 0.631- 114 0.98 10 1.64 100 0.674 0.524 0.763- 115 0.98 31 1.69 101 0.439 0.581 0.771- 116 0.99 117 0.99 31 2.08 102 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 0.561- 96 0.99 111 0.078 0.015 0.619- 45 0.98 112 0.773 0.861 0.695- 97 0.97 113 0.149 0.272 0.674- 98 0.98 114 0.129 0.610 0.663- 99 0.98 115 0.772 0.528 0.755- 100 0.98 116 0.503 0.626 0.798- 101 0.99 117 0.383 0.645 0.748- 101 0.99 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 0.301381800 0.087323390 0.608152010 0.097837850 0.396884080 0.149675610 0.090833690 0.381338180 0.462566510 0.348877110 0.370226080 0.228628800 0.342961460 0.345288510 0.536062390 0.126263950 0.630565070 0.381973250 0.377020630 0.623635060 0.306661370 0.334177880 0.591248170 0.616269270 0.110924510 0.895398760 0.146582620 0.085695800 0.875370290 0.463563250 0.357028540 0.871129810 0.228494140 0.343688400 0.838905270 0.538799370 0.622203930 0.172576020 0.386729050 0.866874770 0.098288940 0.308200490 0.810226700 0.124823200 0.617819740 0.594074430 0.368386390 0.148537670 0.597427490 0.424065810 0.460984870 0.844310140 0.346934370 0.229486500 0.835951680 0.354530990 0.536050900 0.629582630 0.678201850 0.385145050 0.873272220 0.604005720 0.305074550 0.817124030 0.658967900 0.652396490 0.601381020 0.868912000 0.147600060 0.587447680 0.924258020 0.463225340 0.854407730 0.849685990 0.226434890 0.838512960 0.856898260 0.545146450 0.964546680 0.388288530 0.650847860 0.537573240 0.224709950 0.650832680 0.567987000 0.518406220 0.705556450 0.068880470 0.016597420 0.103352750 0.078795040 0.030116140 0.438489050 0.298766660 0.242137380 0.268415090 0.300327020 0.184879470 0.551164000 0.151710360 0.270056660 0.107601940 0.153480100 0.277950270 0.414990090 0.415466680 0.490956790 0.267892510 0.353034290 0.434884490 0.594812970 0.462478430 0.310303500 0.184092420 0.445737650 0.376314110 0.480661710 0.220011690 0.436887430 0.194407420 0.195665540 0.406115750 0.513717760 0.264636230 0.071637870 0.356300840 0.149901100 0.070848320 0.636785600 0.011309780 0.146078830 0.336132900 0.896506720 0.232347720 0.658899210 0.048084850 0.521716000 0.109715960 0.068196260 0.528471950 0.431273550 0.305619540 0.743536570 0.268238630 0.381352430 0.687268300 0.562641540 0.163098530 0.763997970 0.106660480 0.141341520 0.779670260 0.412131620 0.419051070 0.993628100 0.268306190 0.373990190 0.943574930 0.591592740 0.473896150 0.810783380 0.185600020 0.437137360 0.871621810 0.483644420 0.230817350 0.936363140 0.192178080 0.184717630 0.861828830 0.519544950 0.274380060 0.578750610 0.358428320 0.026026410 0.643688400 0.326992240 0.923487270 0.538592390 0.680055990 0.555269620 0.989196100 0.104521440 0.572846940 0.081643320 0.441507980 0.814734990 0.196299270 0.256496980 0.782780320 0.202635400 0.556782110 0.647796590 0.238209030 0.108284560 0.656113790 0.326076100 0.410219240 0.876381810 0.446273250 0.283566260 0.921423860 0.430076730 0.586150070 0.972420920 0.330706880 0.185903040 0.943760340 0.327880310 0.487133410 0.713569880 0.406696550 0.194557140 0.704138920 0.437322900 0.514449480 0.756106810 0.098888730 0.359836870 0.664538240 0.108209030 0.653018800 0.505562790 0.187344010 0.337930610 0.390027010 0.151055300 0.661642920 0.551502030 0.490389150 0.105728730 0.585170850 0.580413760 0.438077880 0.823459700 0.697077910 0.251438030 0.835066070 0.719506260 0.586405550 0.651912480 0.737256710 0.107520710 0.645745510 0.832111690 0.410940420 0.886870190 0.946000990 0.281582690 0.880658040 0.979868530 0.595100360 0.982408670 0.836009010 0.182875660 0.933956330 0.829988440 0.486017190 0.724076780 0.910925840 0.191642820 0.690611420 0.906726240 0.519261160 0.773522520 0.623413830 0.359786520 0.669914500 0.582802350 0.654597480 0.517488120 0.682834440 0.334225970 0.430233910 0.597075650 0.673427900 0.550721400 0.350956430 0.695178910 0.538311810 0.270648980 0.582800170 0.834365570 0.782679880 0.699623620 0.120912650 0.368016810 0.673285680 0.180478180 0.650266630 0.631252860 0.674126930 0.523777950 0.762681230 0.439200960 0.580807550 0.771219820 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 0.612557690 0.226823080 0.560650560 0.078445980 0.014562320 0.618931760 0.773011940 0.860823310 0.695170720 0.148711190 0.271504770 0.673895020 0.128606050 0.610127120 0.662773760 0.772446320 0.528268410 0.754601130 0.503394310 0.625538520 0.798088960 0.383000740 0.645178130 0.748219580 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 0.30138180 0.08732339 0.60815201 0.09783785 0.39688408 0.14967561 0.09083369 0.38133818 0.46256651 0.34887711 0.37022608 0.22862880 0.34296146 0.34528851 0.53606239 0.12626395 0.63056507 0.38197325 0.37702063 0.62363506 0.30666137 0.33417788 0.59124817 0.61626927 0.11092451 0.89539876 0.14658262 0.08569580 0.87537029 0.46356325 0.35702854 0.87112981 0.22849414 0.34368840 0.83890527 0.53879937 0.62220393 0.17257602 0.38672905 0.86687477 0.09828894 0.30820049 0.81022670 0.12482320 0.61781974 0.59407443 0.36838639 0.14853767 0.59742749 0.42406581 0.46098487 0.84431014 0.34693437 0.22948650 0.83595168 0.35453099 0.53605090 0.62958263 0.67820185 0.38514505 0.87327222 0.60400572 0.30507455 0.81712403 0.65896790 0.65239649 0.60138102 0.86891200 0.14760006 0.58744768 0.92425802 0.46322534 0.85440773 0.84968599 0.22643489 0.83851296 0.85689826 0.54514645 0.96454668 0.38828853 0.65084786 0.53757324 0.22470995 0.65083268 0.56798700 0.51840622 0.70555645 0.06888047 0.01659742 0.10335275 0.07879504 0.03011614 0.43848905 0.29876666 0.24213738 0.26841509 0.30032702 0.18487947 0.55116400 0.15171036 0.27005666 0.10760194 0.15348010 0.27795027 0.41499009 0.41546668 0.49095679 0.26789251 0.35303429 0.43488449 0.59481297 0.46247843 0.31030350 0.18409242 0.44573765 0.37631411 0.48066171 0.22001169 0.43688743 0.19440742 0.19566554 0.40611575 0.51371776 0.26463623 0.07163787 0.35630084 0.14990110 0.07084832 0.63678560 0.01130978 0.14607883 0.33613290 0.89650672 0.23234772 0.65889921 0.04808485 0.52171600 0.10971596 0.06819626 0.52847195 0.43127355 0.30561954 0.74353657 0.26823863 0.38135243 0.68726830 0.56264154 0.16309853 0.76399797 0.10666048 0.14134152 0.77967026 0.41213162 0.41905107 0.99362810 0.26830619 0.37399019 0.94357493 0.59159274 0.47389615 0.81078338 0.18560002 0.43713736 0.87162181 0.48364442 0.23081735 0.93636314 0.19217808 0.18471763 0.86182883 0.51954495 0.27438006 0.57875061 0.35842832 0.02602641 0.64368840 0.32699224 0.92348727 0.53859239 0.68005599 0.55526962 0.98919610 0.10452144 0.57284694 0.08164332 0.44150798 0.81473499 0.19629927 0.25649698 0.78278032 0.20263540 0.55678211 0.64779659 0.23820903 0.10828456 0.65611379 0.32607610 0.41021924 0.87638181 0.44627325 0.28356626 0.92142386 0.43007673 0.58615007 0.97242092 0.33070688 0.18590304 0.94376034 0.32788031 0.48713341 0.71356988 0.40669655 0.19455714 0.70413892 0.43732290 0.51444948 0.75610681 0.09888873 0.35983687 0.66453824 0.10820903 0.65301880 0.50556279 0.18734401 0.33793061 0.39002701 0.15105530 0.66164292 0.55150203 0.49038915 0.10572873 0.58517085 0.58041376 0.43807788 0.82345970 0.69707791 0.25143803 0.83506607 0.71950626 0.58640555 0.65191248 0.73725671 0.10752071 0.64574551 0.83211169 0.41094042 0.88687019 0.94600099 0.28158269 0.88065804 0.97986853 0.59510036 0.98240867 0.83600901 0.18287566 0.93395633 0.82998844 0.48601719 0.72407678 0.91092584 0.19164282 0.69061142 0.90672624 0.51926116 0.77352252 0.62341383 0.35978652 0.66991450 0.58280235 0.65459748 0.51748812 0.68283444 0.33422597 0.43023391 0.59707565 0.67342790 0.55072140 0.35095643 0.69517891 0.53831181 0.27064898 0.58280017 0.83436557 0.78267988 0.69962362 0.12091265 0.36801681 0.67328568 0.18047818 0.65026663 0.63125286 0.67412693 0.52377795 0.76268123 0.43920096 0.58080755 0.77121982 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 0.61255769 0.22682308 0.56065056 0.07844598 0.01456232 0.61893176 0.77301194 0.86082331 0.69517072 0.14871119 0.27150477 0.67389502 0.12860605 0.61012712 0.66277376 0.77244632 0.52826841 0.75460113 0.50339431 0.62553852 0.79808896 0.38300074 0.64517813 0.74821958 position of ions in cartesian coordinates (Angst): 1.22250913 1.26131072 9.04343871 3.61638795 1.20185624 7.19583206 2.93676070 0.85090706 14.24759068 0.95336332 3.86736548 3.50655229 0.88511254 3.71588125 10.83686017 3.39957020 3.60760140 5.35624237 3.34192621 3.36460173 12.55869813 1.23035633 6.14442782 8.94874707 3.67380967 6.07689959 7.18436444 3.25633620 5.76131137 14.43775925 1.08088392 8.72505205 3.43409071 0.83504730 8.52988822 10.86021148 3.47900034 8.48856763 5.35308759 3.34900975 8.17456140 12.62281922 6.06295420 1.68163596 9.06016443 8.44710516 0.95775888 7.22042246 7.89510824 1.21631720 14.47408317 5.78885135 3.58967487 3.47989300 5.82152464 4.13223295 10.79980602 8.22722818 3.38063952 5.37633629 8.14578067 3.45466342 12.55842895 6.13485461 6.60861585 9.02305498 8.50944396 5.88562502 7.14718893 7.96231803 6.42119409 15.28413620 5.86004910 8.46695658 3.45792697 5.72427818 9.00626591 10.85229503 8.32562233 8.27961219 5.30484414 8.17073861 8.34989085 12.77151658 9.39885150 3.78360769 15.24785539 5.23828567 2.18964566 15.24749976 5.53464708 5.05151610 16.52955073 0.67119334 0.16173057 2.42131515 0.76780408 0.29346131 10.27278115 2.91127794 2.35946411 6.28834284 2.92648259 1.80152472 12.91249382 1.47831430 2.63151851 2.52086382 1.49555921 2.70843637 9.72225503 4.04844028 4.78404007 6.27610000 3.44007909 4.23765363 13.93508792 4.50653782 3.02369660 4.31285831 4.34341030 3.66692511 11.26078873 2.14386431 4.25717092 4.55451483 1.90662763 3.95732183 12.03521529 2.57870011 0.69806233 8.34730206 1.46068429 0.69036870 14.91840927 0.11020612 1.42343886 7.87481402 8.73584836 2.26407053 15.43647984 0.46855417 5.08376765 2.57039040 0.66452618 5.14959979 10.10373872 2.97805460 7.24525827 6.28420879 3.71602011 6.69696224 13.18138595 1.58928427 7.44464070 2.49880759 1.37727700 7.59735651 9.65528771 4.08336772 9.68223017 6.28579156 3.64428009 9.19449606 13.85964540 4.61779573 7.90053271 4.34817788 4.25960632 8.49336184 11.33066671 2.24915812 9.12422207 4.50228656 1.79994770 8.39793590 12.17173283 2.67364711 5.63953114 8.39714398 0.25360967 6.27230575 7.66066956 8.99875547 5.24821660 15.93213412 5.41072486 9.63904334 2.44869485 5.58200389 0.79555864 10.34350767 7.93903846 1.91280290 6.00912917 7.62766193 1.97454418 13.04411310 6.31233727 2.32118502 2.53685602 6.39338273 3.17738986 9.61048508 8.53974480 4.34862936 6.64329960 8.97864895 4.19080528 13.73213627 9.47558062 3.22251366 4.35527693 9.19630276 3.19497066 11.41240565 6.95325325 3.96298133 4.55802242 6.86135496 4.26141428 12.05235779 7.36774671 0.96360343 8.43014304 6.47547326 1.05442342 15.29871548 4.92636561 1.82553998 7.91693019 3.80054799 1.47193118 15.50075860 5.37401226 4.77850880 2.47697885 5.70209202 5.65573741 10.26314839 8.02405482 6.79255022 5.89060971 8.13715101 7.01109924 13.73812158 6.35244382 7.18406530 2.51896079 6.29235089 8.10836258 9.62738066 8.64194693 9.21813637 6.59682915 8.58141375 9.54815251 13.94182080 9.57290445 8.14633932 4.28435244 9.10076935 8.08767296 11.38625520 7.05563585 8.87635288 4.48974666 6.72953867 8.83543063 12.16508429 7.53745096 6.07474385 8.42896346 6.52786126 5.67901260 15.33570029 5.04256984 6.65375729 7.83013907 4.19233689 5.81809620 15.77685334 5.36640555 3.41983176 16.28642905 5.24548254 2.63729027 13.65365589 8.13032511 7.62668321 16.39055829 1.17821155 3.58607356 15.77352146 1.75863714 6.33640613 14.78879000 6.56890853 5.10385995 17.86785180 4.27971470 5.65957463 18.06789115 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 5.96895815 2.21023667 13.13474191 0.76440273 0.14189991 14.50013522 7.53247571 8.38813780 16.28623717 1.44908942 2.64562936 15.78779688 1.25317851 5.94527390 15.52725156 7.52696412 5.14761643 17.67855380 4.90523524 6.09544751 18.69737277 3.73208177 6.28682216 17.52904889 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426139. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12073. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 1358 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2901 total energy-change (2. order) : 0.4227001E+04 (-0.2387574E+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 = 46180.62133110 -Hartree energ DENC = -76289.34644918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.21545911 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00853994 eigenvalues EBANDS = -1937.55760827 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.00118911 eV energy without entropy = 4226.99264916 energy(sigma->0) = 4226.99834246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4655486E+04 (-0.4559191E+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 = 46180.62133110 -Hartree energ DENC = -76289.34644918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.21545911 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01932005 eigenvalues EBANDS = -6593.05485828 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.48528080 eV energy without entropy = -428.50460085 energy(sigma->0) = -428.49172082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5139881E+03 (-0.5117329E+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 = 46180.62133110 -Hartree energ DENC = -76289.34644918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.21545911 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.05293051 eigenvalues EBANDS = -7107.07652528 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.47333733 eV energy without entropy = -942.52626784 energy(sigma->0) = -942.49098084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.1232217E+02 (-0.1227631E+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 = 46180.62133110 -Hartree energ DENC = -76289.34644918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.21545911 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.05580428 eigenvalues EBANDS = -7119.40157297 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.79551125 eV energy without entropy = -954.85131553 energy(sigma->0) = -954.81411268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3995340E+00 (-0.3990156E+00) number of electron 560.0000024 magnetization augmentation part 51.8849849 magnetization Broyden mixing: rms(total) = 0.81123E+01 rms(broyden)= 0.81067E+01 rms(prec ) = 0.84244E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.62133110 -Hartree energ DENC = -76289.34644918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.21545911 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.05501888 eigenvalues EBANDS = -7119.80032154 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.19504522 eV energy without entropy = -955.25006410 energy(sigma->0) = -955.21338485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080145E+03 (-0.4697814E+02) number of electron 560.0000022 magnetization augmentation part 42.2527399 magnetization Broyden mixing: rms(total) = 0.37468E+01 rms(broyden)= 0.37445E+01 rms(prec ) = 0.37804E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1343 1.1343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.62133110 -Hartree energ DENC = -77608.14225613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.94753101 PAW double counting = 45837.55301450 -45440.88223165 entropy T*S EENTRO = 0.08229550 eigenvalues EBANDS = -5753.07744717 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.18059186 eV energy without entropy = -847.26288736 energy(sigma->0) = -847.20802369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.5011040E+00 (-0.1472349E+01) number of electron 560.0000021 magnetization augmentation part 41.5610879 magnetization Broyden mixing: rms(total) = 0.14646E+01 rms(broyden)= 0.14643E+01 rms(prec ) = 0.14949E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2748 1.2748 1.2748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.62133110 -Hartree energ DENC = -77826.03068087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.08427551 PAW double counting = 65353.02345900 -64956.03046877 entropy T*S EENTRO = 0.09175492 eigenvalues EBANDS = -5546.15632977 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.67948789 eV energy without entropy = -846.77124282 energy(sigma->0) = -846.71007287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3435 total energy-change (2. order) : 0.3746146E+00 (-0.1588321E+00) number of electron 560.0000019 magnetization augmentation part 41.7772017 magnetization Broyden mixing: rms(total) = 0.61574E+00 rms(broyden)= 0.61569E+00 rms(prec ) = 0.63450E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4885 1.0597 1.0597 2.3462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.62133110 -Hartree energ DENC = -77939.20396446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.95032070 PAW double counting = 75241.54259424 -74844.57247613 entropy T*S EENTRO = 0.01799084 eigenvalues EBANDS = -5436.37784059 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.30487330 eV energy without entropy = -846.32286414 energy(sigma->0) = -846.31087025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.9253918E-01 (-0.6400742E-01) number of electron 560.0000019 magnetization augmentation part 41.7239910 magnetization Broyden mixing: rms(total) = 0.11542E+00 rms(broyden)= 0.11537E+00 rms(prec ) = 0.12977E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4541 2.4820 1.2892 0.9934 1.0519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.62133110 -Hartree energ DENC = -78064.62321784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.26230341 PAW double counting = 82588.68896017 -82192.24084051 entropy T*S EENTRO = 0.01782990 eigenvalues EBANDS = -5315.65587134 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21233411 eV energy without entropy = -846.23016402 energy(sigma->0) = -846.21827742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.1386445E-01 (-0.1574234E-01) number of electron 560.0000020 magnetization augmentation part 41.6654619 magnetization Broyden mixing: rms(total) = 0.77814E-01 rms(broyden)= 0.77722E-01 rms(prec ) = 0.88885E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3730 2.5366 1.4268 0.9443 0.9443 1.0127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.62133110 -Hartree energ DENC = -78103.63821903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.39878409 PAW double counting = 82824.15751821 -82427.74573976 entropy T*S EENTRO = 0.03458476 eigenvalues EBANDS = -5277.74390002 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.19846966 eV energy without entropy = -846.23305442 energy(sigma->0) = -846.20999791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.1193144E-01 (-0.2237396E-02) number of electron 560.0000020 magnetization augmentation part 41.6854164 magnetization Broyden mixing: rms(total) = 0.48293E-01 rms(broyden)= 0.48227E-01 rms(prec ) = 0.60189E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4393 2.4305 2.0358 1.0351 1.0351 1.0495 1.0495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.62133110 -Hartree energ DENC = -78119.25503843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.52596896 PAW double counting = 82655.45921780 -82258.95251684 entropy T*S EENTRO = 0.04659732 eigenvalues EBANDS = -5262.34926912 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18653822 eV energy without entropy = -846.23313554 energy(sigma->0) = -846.20207066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 4200 total energy-change (2. order) : 0.2561340E-02 (-0.1780717E-02) number of electron 560.0000018 magnetization augmentation part 41.6713811 magnetization Broyden mixing: rms(total) = 0.76332E-01 rms(broyden)= 0.75979E-01 rms(prec ) = 0.87118E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2669 2.5010 1.9514 1.0201 1.0201 1.0561 1.0561 0.2638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.62133110 -Hartree energ DENC = -78142.61096670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74411206 PAW double counting = 82287.79496400 -81891.24997682 entropy T*S EENTRO = 0.04857594 eigenvalues EBANDS = -5239.24918744 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18397688 eV energy without entropy = -846.23255281 energy(sigma->0) = -846.20016886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3372 total energy-change (2. order) : 0.7219604E-02 (-0.9482881E-03) number of electron 560.0000019 magnetization augmentation part 41.6731995 magnetization Broyden mixing: rms(total) = 0.33195E-01 rms(broyden)= 0.33048E-01 rms(prec ) = 0.41766E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2272 2.4993 2.2284 1.0524 1.0524 1.0216 1.0216 0.4710 0.4710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.62133110 -Hartree energ DENC = -78144.18965361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76076187 PAW double counting = 82304.27942781 -81907.72436235 entropy T*S EENTRO = 0.05063843 eigenvalues EBANDS = -5237.69207151 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.17675727 eV energy without entropy = -846.22739570 energy(sigma->0) = -846.19363675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) : 0.1591811E-02 (-0.5046715E-03) number of electron 560.0000019 magnetization augmentation part 41.6773049 magnetization Broyden mixing: rms(total) = 0.18576E-01 rms(broyden)= 0.18551E-01 rms(prec ) = 0.27311E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3070 2.8268 2.5124 1.0118 1.0118 1.1721 1.1721 0.9502 0.7186 0.3872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.62133110 -Hartree energ DENC = -78154.82264379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80373565 PAW double counting = 82216.59361757 -81820.00092878 entropy T*S EENTRO = 0.05246758 eigenvalues EBANDS = -5227.13991579 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.17516546 eV energy without entropy = -846.22763304 energy(sigma->0) = -846.19265466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.2348420E-03 (-0.3457390E-03) number of electron 560.0000019 magnetization augmentation part 41.6814911 magnetization Broyden mixing: rms(total) = 0.12383E-01 rms(broyden)= 0.12342E-01 rms(prec ) = 0.18057E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3722 3.0793 2.5662 1.7474 1.0852 1.0852 0.9899 0.9899 0.9989 0.7875 0.3924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.62133110 -Hartree energ DENC = -78169.45160048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85715996 PAW double counting = 82146.37986974 -81749.74896903 entropy T*S EENTRO = 0.05549683 eigenvalues EBANDS = -5212.60585941 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.17540030 eV energy without entropy = -846.23089713 energy(sigma->0) = -846.19389925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) :-0.3831043E-02 (-0.2892144E-03) number of electron 560.0000019 magnetization augmentation part 41.6797462 magnetization Broyden mixing: rms(total) = 0.95328E-02 rms(broyden)= 0.94811E-02 rms(prec ) = 0.13079E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3664 3.4559 2.5972 1.6759 1.1438 1.1438 1.0860 1.0254 1.0254 0.8025 0.6813 0.3936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.62133110 -Hartree energ DENC = -78182.34461076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90985500 PAW double counting = 82179.55114926 -81782.92172372 entropy T*S EENTRO = 0.06064873 eigenvalues EBANDS = -5199.77305196 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.17923135 eV energy without entropy = -846.23988008 energy(sigma->0) = -846.19944759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) :-0.1582866E-02 (-0.1807781E-03) number of electron 560.0000019 magnetization augmentation part 41.6774103 magnetization Broyden mixing: rms(total) = 0.99795E-02 rms(broyden)= 0.99391E-02 rms(prec ) = 0.14325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2655 3.5029 2.6025 1.6711 1.1380 1.1380 1.0818 1.0255 1.0255 0.7519 0.5830 0.3936 0.2720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.62133110 -Hartree energ DENC = -78186.43664792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92850554 PAW double counting = 82179.40860902 -81782.78089621 entropy T*S EENTRO = 0.06668233 eigenvalues EBANDS = -5195.70556906 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18081421 eV energy without entropy = -846.24749654 energy(sigma->0) = -846.20304166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.4048842E-04 (-0.6407100E-04) number of electron 560.0000019 magnetization augmentation part 41.6776751 magnetization Broyden mixing: rms(total) = 0.10399E-01 rms(broyden)= 0.10396E-01 rms(prec ) = 0.14758E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1903 3.4515 2.6196 1.6531 1.0269 1.0269 1.2100 1.2100 1.1236 0.7245 0.7245 0.3933 0.1551 0.1551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.62133110 -Hartree energ DENC = -78186.45038308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92848762 PAW double counting = 82179.37004986 -81782.74225815 entropy T*S EENTRO = 0.06693463 eigenvalues EBANDS = -5195.69218767 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18085470 eV energy without entropy = -846.24778933 energy(sigma->0) = -846.20316625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2067 total energy-change (2. order) :-0.1401819E-03 (-0.1740131E-05) number of electron 560.0000019 magnetization augmentation part 41.6771827 magnetization Broyden mixing: rms(total) = 0.99873E-02 rms(broyden)= 0.99872E-02 rms(prec ) = 0.14401E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2484 3.6128 2.6207 1.6265 1.6265 1.0127 1.0127 1.1245 1.1245 0.8546 0.8546 0.7414 0.3934 0.4365 0.4365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.62133110 -Hartree energ DENC = -78186.70871115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93252560 PAW double counting = 82184.57652453 -81787.95100734 entropy T*S EENTRO = 0.06690193 eigenvalues EBANDS = -5195.43573055 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18099488 eV energy without entropy = -846.24789682 energy(sigma->0) = -846.20329553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.1991107E-02 (-0.4748855E-03) number of electron 560.0000019 magnetization augmentation part 41.6743749 magnetization Broyden mixing: rms(total) = 0.26425E-01 rms(broyden)= 0.26413E-01 rms(prec ) = 0.28182E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2353 3.8275 2.6329 1.7254 1.7254 1.0386 1.0386 1.1072 1.1072 0.8473 0.8473 0.7801 0.3933 0.5251 0.5251 0.4080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.62133110 -Hartree energ DENC = -78189.80013109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96080945 PAW double counting = 82191.49352233 -81794.87649851 entropy T*S EENTRO = 0.06258215 eigenvalues EBANDS = -5192.36177240 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18298599 eV energy without entropy = -846.24556814 energy(sigma->0) = -846.20384671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.4067176E-03 (-0.4700479E-04) number of electron 560.0000019 magnetization augmentation part 41.6737710 magnetization Broyden mixing: rms(total) = 0.25536E-01 rms(broyden)= 0.25536E-01 rms(prec ) = 0.27336E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1964 3.8718 2.6311 1.7292 1.7292 1.0375 1.0375 1.1074 1.1074 0.8354 0.8354 0.7968 0.3933 0.4899 0.4899 0.5250 0.5250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.62133110 -Hartree energ DENC = -78190.59862800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96633366 PAW double counting = 82199.33020600 -81802.71575031 entropy T*S EENTRO = 0.06236869 eigenvalues EBANDS = -5191.56642483 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18339271 eV energy without entropy = -846.24576140 energy(sigma->0) = -846.20418227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.1532812E-02 (-0.1268157E-03) number of electron 560.0000019 magnetization augmentation part 41.6730839 magnetization Broyden mixing: rms(total) = 0.42277E-01 rms(broyden)= 0.42275E-01 rms(prec ) = 0.43888E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1749 3.8748 2.6313 1.7254 1.7254 1.0356 1.0356 1.1083 1.1083 0.8267 0.8267 0.8013 0.7809 0.7809 0.3933 0.5449 0.5449 0.2298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.62133110 -Hartree energ DENC = -78191.60541779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97352182 PAW double counting = 82211.99698666 -81815.38410705 entropy T*S EENTRO = 0.06250848 eigenvalues EBANDS = -5190.56691973 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18492552 eV energy without entropy = -846.24743400 energy(sigma->0) = -846.20576168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.6904882E-03 (-0.2843039E-04) number of electron 560.0000019 magnetization augmentation part 41.6727111 magnetization Broyden mixing: rms(total) = 0.50375E-01 rms(broyden)= 0.50375E-01 rms(prec ) = 0.52081E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2183 3.9082 2.6464 1.4333 1.8623 1.6131 0.5849 0.5849 0.8447 0.8447 1.0438 1.0438 1.1045 1.1045 0.8055 0.8055 0.8074 0.3933 0.4980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.62133110 -Hartree energ DENC = -78191.94211355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97860362 PAW double counting = 82214.27179735 -81817.65952960 entropy T*S EENTRO = 0.06297404 eigenvalues EBANDS = -5190.23584994 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18561601 eV energy without entropy = -846.24859005 energy(sigma->0) = -846.20660736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.6807906E-03 (-0.7689547E-04) number of electron 560.0000019 magnetization augmentation part 41.6740589 magnetization Broyden mixing: rms(total) = 0.33807E-01 rms(broyden)= 0.33805E-01 rms(prec ) = 0.35370E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3493 3.9416 3.1140 2.6117 1.5437 1.5437 0.5838 0.5838 1.7347 1.6014 1.0581 1.0581 1.1350 1.1350 0.8522 0.8522 0.8128 0.3933 0.5404 0.5404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.62133110 -Hartree energ DENC = -78192.22924197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96612594 PAW double counting = 82207.12711472 -81810.51227215 entropy T*S EENTRO = 0.06080994 eigenvalues EBANDS = -5189.93597378 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18493522 eV energy without entropy = -846.24574516 energy(sigma->0) = -846.20520520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.3016248E-03 (-0.2281175E-03) number of electron 560.0000019 magnetization augmentation part 41.6770253 magnetization Broyden mixing: rms(total) = 0.14382E-01 rms(broyden)= 0.14362E-01 rms(prec ) = 0.15573E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3909 3.5634 4.1097 2.5875 1.9144 1.9144 1.6813 1.6813 0.5838 0.5838 1.0418 1.0418 1.1203 1.1203 0.8583 0.8583 0.8207 0.7289 0.3933 0.6075 0.6075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.62133110 -Hartree energ DENC = -78193.43229125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94403565 PAW double counting = 82204.97873614 -81808.35822743 entropy T*S EENTRO = 0.05649024 eigenvalues EBANDS = -5188.71248228 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18523684 eV energy without entropy = -846.24172708 energy(sigma->0) = -846.20406692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.9344829E-03 (-0.1347726E-03) number of electron 560.0000019 magnetization augmentation part 41.6781071 magnetization Broyden mixing: rms(total) = 0.10258E-01 rms(broyden)= 0.10236E-01 rms(prec ) = 0.10984E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4308 3.9728 4.2776 2.5766 1.9571 1.9571 1.9797 1.9797 0.5838 0.5838 1.0413 1.0413 1.1066 1.1066 0.9219 0.9219 0.8730 0.8060 0.8060 0.3933 0.5801 0.5801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.62133110 -Hartree energ DENC = -78194.90522601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93678931 PAW double counting = 82211.77126787 -81815.15056165 entropy T*S EENTRO = 0.05392909 eigenvalues EBANDS = -5187.23087203 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18617133 eV energy without entropy = -846.24010041 energy(sigma->0) = -846.20414769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.5437417E-03 (-0.1675925E-03) number of electron 560.0000019 magnetization augmentation part 41.6790045 magnetization Broyden mixing: rms(total) = 0.25749E-01 rms(broyden)= 0.25745E-01 rms(prec ) = 0.26260E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4717 4.1242 4.0367 2.5843 2.5843 2.5636 2.0854 2.0854 0.5838 0.5838 1.0199 1.0199 1.1284 1.1284 1.0340 1.0340 0.8868 0.8214 0.8214 0.6974 0.3933 0.5799 0.5799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.62133110 -Hartree energ DENC = -78195.60325741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92955735 PAW double counting = 82202.27956358 -81805.65562446 entropy T*S EENTRO = 0.05264914 eigenvalues EBANDS = -5186.52810536 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18671507 eV energy without entropy = -846.23936421 energy(sigma->0) = -846.20426478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 4281 total energy-change (2. order) :-0.8269717E-03 (-0.1517674E-04) number of electron 560.0000019 magnetization augmentation part 41.6790832 magnetization Broyden mixing: rms(total) = 0.23771E-01 rms(broyden)= 0.23764E-01 rms(prec ) = 0.24222E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5305 4.1495 4.8803 3.8743 2.6050 2.5820 1.7840 1.7840 0.5838 0.5838 1.2306 1.2306 1.0329 1.0329 1.0559 1.0559 0.9419 0.9419 0.7659 0.7614 0.7614 0.3933 0.5845 0.5845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.62133110 -Hartree energ DENC = -78197.70547729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93059626 PAW double counting = 82204.08429406 -81807.45941427 entropy T*S EENTRO = 0.04968852 eigenvalues EBANDS = -5184.42573141 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18754204 eV energy without entropy = -846.23723056 energy(sigma->0) = -846.20410488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.1208254E-03 (-0.1131700E-03) number of electron 560.0000019 magnetization augmentation part 41.6774377 magnetization Broyden mixing: rms(total) = 0.89375E-02 rms(broyden)= 0.89296E-02 rms(prec ) = 0.91855E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5451 5.5133 4.1943 3.7763 2.6004 2.6004 1.8106 1.8106 0.5838 0.5838 1.4147 1.4147 1.0352 1.0352 1.1123 1.1123 0.9510 0.9510 0.3933 0.7741 0.7741 0.7394 0.7394 0.5811 0.5811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.62133110 -Hartree energ DENC = -78199.52880490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94273534 PAW double counting = 82209.70852000 -81813.08628611 entropy T*S EENTRO = 0.04839655 eigenvalues EBANDS = -5182.61072584 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18766287 eV energy without entropy = -846.23605941 energy(sigma->0) = -846.20379505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.2662896E-04 (-0.4245351E-04) number of electron 560.0000019 magnetization augmentation part 41.6781501 magnetization Broyden mixing: rms(total) = 0.41708E-02 rms(broyden)= 0.41667E-02 rms(prec ) = 0.44083E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5289 5.7517 4.2010 3.0312 3.0312 2.5928 1.9677 1.9677 0.5838 0.5838 1.4219 1.4219 1.3581 1.0274 1.0274 1.0705 0.9496 0.9496 0.7561 0.7561 0.7943 0.7943 0.3933 0.5853 0.5853 0.6210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.62133110 -Hartree energ DENC = -78200.05699275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94351244 PAW double counting = 82210.45018958 -81813.82586236 entropy T*S EENTRO = 0.04780891 eigenvalues EBANDS = -5182.08484740 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18768949 eV energy without entropy = -846.23549840 energy(sigma->0) = -846.20362580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.5022903E-04 (-0.1612744E-04) number of electron 560.0000019 magnetization augmentation part 41.6774798 magnetization Broyden mixing: rms(total) = 0.51815E-02 rms(broyden)= 0.51802E-02 rms(prec ) = 0.54340E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5942 7.4360 4.2612 3.2090 3.2090 2.6718 2.1292 1.6351 1.6351 0.5838 0.5838 1.4678 1.1276 1.1276 1.0068 1.0068 0.9286 0.9286 0.8590 0.8590 0.8675 0.8675 0.3933 0.7447 0.7447 0.5829 0.5829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.62133110 -Hartree energ DENC = -78200.41149568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94916163 PAW double counting = 82214.19856694 -81817.57524599 entropy T*S EENTRO = 0.04743457 eigenvalues EBANDS = -5181.73466329 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18773972 eV energy without entropy = -846.23517429 energy(sigma->0) = -846.20355125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.3695951E-04 (-0.3207362E-04) number of electron 560.0000019 magnetization augmentation part 41.6779400 magnetization Broyden mixing: rms(total) = 0.54071E-02 rms(broyden)= 0.54043E-02 rms(prec ) = 0.54889E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5802 7.6361 4.2671 3.3116 3.3116 2.6322 1.6899 1.6899 0.5838 0.5838 1.7120 1.7120 1.0443 1.0443 1.0625 1.0625 1.1062 1.1062 0.8916 0.8916 0.7628 0.7628 0.3933 0.7605 0.7605 0.7193 0.5833 0.5833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.62133110 -Hartree energ DENC = -78201.01250835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94503322 PAW double counting = 82212.63172509 -81816.00560306 entropy T*S EENTRO = 0.04653081 eigenvalues EBANDS = -5181.13145647 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18777668 eV energy without entropy = -846.23430750 energy(sigma->0) = -846.20328695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.4279513E-04 (-0.1008576E-04) number of electron 560.0000019 magnetization augmentation part 41.6783316 magnetization Broyden mixing: rms(total) = 0.72546E-02 rms(broyden)= 0.72540E-02 rms(prec ) = 0.74031E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5590 7.6388 4.2632 3.3699 3.3699 2.6752 1.8211 1.8211 1.9985 0.5838 0.5838 1.2461 1.2461 1.1578 1.1578 1.0480 1.0480 1.1122 0.7387 0.7387 0.8821 0.8821 0.3933 0.5839 0.5839 0.7544 0.7544 0.6691 0.5294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.62133110 -Hartree energ DENC = -78201.03439643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94313133 PAW double counting = 82212.40908280 -81815.78289398 entropy T*S EENTRO = 0.04641284 eigenvalues EBANDS = -5181.10765812 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18781948 eV energy without entropy = -846.23423231 energy(sigma->0) = -846.20329042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 3003 total energy-change (2. order) : 0.1489009E-04 (-0.1495582E-04) number of electron 560.0000019 magnetization augmentation part 41.6779460 magnetization Broyden mixing: rms(total) = 0.16098E-02 rms(broyden)= 0.16075E-02 rms(prec ) = 0.16923E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5957 7.9037 4.2655 3.7945 3.7945 2.5772 2.1529 1.9168 1.9168 0.5838 0.5838 1.3365 1.3365 1.0433 1.0433 1.1102 1.1102 1.1111 0.7438 0.7438 0.8244 0.8244 0.8941 0.8941 0.3933 0.5832 0.5832 0.7480 0.7480 0.7131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.62133110 -Hartree energ DENC = -78201.20445398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94669176 PAW double counting = 82217.02775092 -81820.40267685 entropy T*S EENTRO = 0.04613438 eigenvalues EBANDS = -5180.93975291 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18780459 eV energy without entropy = -846.23393897 energy(sigma->0) = -846.20318271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 2139 total energy-change (2. order) :-0.1815028E-04 (-0.9735254E-06) number of electron 560.0000019 magnetization augmentation part 41.6779733 magnetization Broyden mixing: rms(total) = 0.87238E-03 rms(broyden)= 0.87094E-03 rms(prec ) = 0.92914E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6091 8.2202 4.2626 3.7389 3.7389 2.4686 1.9143 1.9143 2.0528 2.0528 0.5838 0.5838 1.3974 1.3974 1.0344 1.0344 0.7239 0.7239 1.0179 1.0179 1.0487 1.0487 0.3933 0.8512 0.8512 0.5833 0.5833 0.8048 0.8048 0.7703 0.6540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.62133110 -Hartree energ DENC = -78201.36990203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94661322 PAW double counting = 82218.82984840 -81822.20401588 entropy T*S EENTRO = 0.04571092 eigenvalues EBANDS = -5180.77457946 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18782274 eV energy without entropy = -846.23353366 energy(sigma->0) = -846.20305971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2831382E-04 (-0.1476474E-04) number of electron 560.0000019 magnetization augmentation part 41.6777831 magnetization Broyden mixing: rms(total) = 0.38339E-02 rms(broyden)= 0.38330E-02 rms(prec ) = 0.39282E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5901 8.2099 4.2654 4.0085 4.0085 2.4039 2.4039 2.0607 2.0607 0.5838 0.5838 1.6201 1.4049 1.4049 1.0341 1.0341 0.7245 0.7245 1.0882 0.9924 0.9924 0.9968 0.8657 0.8657 0.3933 0.5834 0.5834 0.7742 0.7742 0.7444 0.6397 0.4642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.62133110 -Hartree energ DENC = -78201.51666498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94923161 PAW double counting = 82221.46895633 -81824.84373068 entropy T*S EENTRO = 0.04540815 eigenvalues EBANDS = -5180.62955357 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18785105 eV energy without entropy = -846.23325920 energy(sigma->0) = -846.20298710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 2931 total energy-change (2. order) : 0.1039528E-04 (-0.5290195E-05) number of electron 560.0000019 magnetization augmentation part 41.6779955 magnetization Broyden mixing: rms(total) = 0.64447E-03 rms(broyden)= 0.64243E-03 rms(prec ) = 0.68499E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5786 8.1149 4.2664 4.1599 4.1599 2.5358 2.3163 2.0598 2.0598 0.5838 0.5838 1.6141 1.4223 1.4223 1.0246 1.0246 1.0571 1.0571 0.7524 0.7524 0.9308 0.9308 0.8155 0.8155 0.3933 0.7684 0.7684 0.8341 0.7570 0.7570 0.5832 0.5832 0.6100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.62133110 -Hartree energ DENC = -78201.49649053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94710994 PAW double counting = 82220.41323118 -81823.78731045 entropy T*S EENTRO = 0.04527718 eigenvalues EBANDS = -5180.64816005 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18784066 eV energy without entropy = -846.23311784 energy(sigma->0) = -846.20293305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1368615E-05 (-0.1123858E-05) number of electron 560.0000019 magnetization augmentation part 41.6779955 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.62133110 -Hartree energ DENC = -78201.46547029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94611326 PAW double counting = 82219.71930050 -81823.09319602 entropy T*S EENTRO = 0.04524201 eigenvalues EBANDS = -5180.67833356 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18784203 eV energy without entropy = -846.23308403 energy(sigma->0) = -846.20292269 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -90.1007 2 -90.1603 3 -89.9060 4 -89.9386 5 -89.7562 6 -90.1419 7 -90.0308 8 -89.9761 9 -90.1000 10 -89.6266 11 -89.9159 12 -90.2021 13 -90.1304 14 -90.0228 15 -90.2624 16 -90.1375 17 -90.9143 18 -89.9551 19 -90.1603 20 -90.1099 21 -90.2015 22 -90.0442 23 -90.0283 24 -90.3037 25 -89.9378 26 -90.3459 27 -90.1058 28 -91.0077 29 -90.4935 30 -90.3341 31 -90.4368 32 -75.4538 33 -76.0972 34 -76.0398 35 -75.6807 36 -76.4776 37 -75.8578 38 -76.0329 39 -75.4364 40 -76.0143 41 -75.9932 42 -76.0191 43 -75.3222 44 -76.0190 45 -76.0320 46 -76.0220 47 -76.4674 48 -75.4827 49 -75.7239 50 -75.9915 51 -75.8049 52 -76.4614 53 -75.9845 54 -76.0501 55 -75.9432 56 -76.0027 57 -76.0831 58 -76.0007 59 -76.1173 60 -75.9397 61 -75.8994 62 -76.2813 63 -75.4916 64 -76.2894 65 -76.0241 66 -76.6591 67 -76.5281 68 -76.2135 69 -75.9957 70 -76.3216 71 -76.0201 72 -76.0776 73 -76.0041 74 -76.2791 75 -76.0990 76 -76.4348 77 -76.1256 78 -76.0119 79 -75.5169 80 -75.8780 81 -75.9807 82 -76.2238 83 -76.5237 84 -76.0265 85 -76.0410 86 -76.6680 87 -75.9970 88 -76.2982 89 -75.9873 90 -76.2396 91 -76.0016 92 -75.5787 93 -76.0227 94 -75.5251 95 -76.0631 96 -76.1984 97 -76.0803 98 -76.1014 99 -75.6761 100 -75.6173 101 -77.5960 102 -38.9472 103 -40.7089 104 -38.9879 105 -40.6867 106 -38.9650 107 -40.7489 108 -38.9974 109 -40.7478 110 -40.1095 111 -40.0191 112 -40.3675 113 -39.9841 114 -39.7857 115 -39.8031 116 -40.9225 117 -40.7510 E-fermi : -2.0003 XC(G=0): -6.1293 alpha+bet : -5.8974 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.2648 2.00000 2 -22.1193 2.00000 3 -21.6915 2.00000 4 -21.5352 2.00000 5 -21.4948 2.00000 6 -21.4125 2.00000 7 -21.3614 2.00000 8 -21.3316 2.00000 9 -21.3132 2.00000 10 -21.3010 2.00000 11 -21.2966 2.00000 12 -21.2565 2.00000 13 -21.2152 2.00000 14 -21.1212 2.00000 15 -21.0571 2.00000 16 -20.9083 2.00000 17 -20.8480 2.00000 18 -20.8293 2.00000 19 -20.8192 2.00000 20 -20.8063 2.00000 21 -20.7957 2.00000 22 -20.7690 2.00000 23 -20.7302 2.00000 24 -20.6548 2.00000 25 -20.5106 2.00000 26 -20.4899 2.00000 27 -20.3868 2.00000 28 -20.3724 2.00000 29 -20.3238 2.00000 30 -20.3214 2.00000 31 -20.3025 2.00000 32 -20.2902 2.00000 33 -20.2525 2.00000 34 -20.1579 2.00000 35 -20.1245 2.00000 36 -20.0869 2.00000 37 -20.0481 2.00000 38 -20.0098 2.00000 39 -20.0013 2.00000 40 -19.9673 2.00000 41 -19.9093 2.00000 42 -19.8693 2.00000 43 -19.8517 2.00000 44 -19.8279 2.00000 45 -19.7771 2.00000 46 -19.7642 2.00000 47 -19.7497 2.00000 48 -19.7386 2.00000 49 -19.7190 2.00000 50 -19.7154 2.00000 51 -19.7082 2.00000 52 -19.7070 2.00000 53 -19.7011 2.00000 54 -19.6963 2.00000 55 -19.6778 2.00000 56 -19.6708 2.00000 57 -19.6587 2.00000 58 -19.6476 2.00000 59 -19.6449 2.00000 60 -19.6298 2.00000 61 -19.6198 2.00000 62 -19.6097 2.00000 63 -19.5888 2.00000 64 -19.5858 2.00000 65 -19.5696 2.00000 66 -19.5573 2.00000 67 -19.4834 2.00000 68 -19.3635 2.00000 69 -19.1933 2.00000 70 -18.9915 2.00000 71 -11.5256 2.00000 72 -11.0868 2.00000 73 -10.9039 2.00000 74 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3.47989 0.043881 -0.028229 0.110473 5.82152 4.13223 10.79981 -0.241722 0.862087 -0.074065 8.22723 3.38064 5.37634 0.029295 0.045166 0.029098 8.14578 3.45466 12.55843 0.238139 0.002043 0.160265 6.13485 6.60862 9.02305 -0.060607 -0.079526 0.203050 8.50944 5.88563 7.14719 0.085188 0.039196 0.130105 7.96232 6.42119 15.28414 0.002814 -0.130822 -0.089080 5.86005 8.46696 3.45793 0.045884 0.007425 0.132068 5.72428 9.00627 10.85230 0.330651 -0.677903 0.615111 8.32562 8.27961 5.30484 0.008199 0.000194 0.003151 8.17074 8.34989 12.77152 0.027860 -0.087770 0.125571 9.39885 3.78361 15.24786 0.084613 0.058271 0.118980 5.23829 2.18965 15.24750 -0.079097 -0.014053 0.030401 5.53465 5.05152 16.52955 -0.254260 0.192274 -0.437598 0.67119 0.16173 2.42132 -0.006292 -0.007265 -0.029265 0.76780 0.29346 10.27278 -0.101822 -0.018911 -0.047309 2.91128 2.35946 6.28834 0.003660 0.032603 -0.018818 2.92648 1.80152 12.91249 0.045624 -0.081568 -0.017959 1.47831 2.63152 2.52086 0.014683 0.022869 -0.036268 1.49556 2.70844 9.72226 -0.033638 -0.233809 -0.182414 4.04844 4.78404 6.27610 0.023041 -0.102301 -0.064546 3.44008 4.23765 13.93509 0.053080 0.005255 -0.020223 4.50654 3.02370 4.31286 0.054891 -0.020992 -0.047627 4.34341 3.66693 11.26079 -0.340239 -0.666541 1.066542 2.14386 4.25717 4.55451 -0.065369 0.024345 -0.039164 1.90663 3.95732 12.03522 -0.050640 -0.004089 -0.165293 2.57870 0.69806 8.34730 0.052801 -0.011413 -0.069300 1.46068 0.69037 14.91841 -0.234176 -0.086000 -0.039420 0.11021 1.42344 7.87481 -0.067845 0.010483 -0.078312 8.73585 2.26407 15.43648 -0.060726 -0.069949 0.000838 0.46855 5.08377 2.57039 -0.002247 0.004402 -0.022799 0.66453 5.14960 10.10374 -0.270830 0.203181 -0.512755 2.97805 7.24526 6.28421 -0.015722 0.078560 -0.064641 3.71602 6.69696 13.18139 0.009255 0.208673 -0.201571 1.58928 7.44464 2.49881 0.013987 -0.022885 -0.034747 1.37728 7.59736 9.65529 -0.040750 0.123417 -0.030325 4.08337 9.68223 6.28579 0.021742 -0.053252 -0.030986 3.64428 9.19450 13.85965 0.078235 -0.258548 -0.148019 4.61780 7.90053 4.34818 0.040624 0.003201 -0.032379 4.25961 8.49336 11.33067 0.354481 0.165421 -0.391125 2.24916 9.12422 4.50229 -0.047059 0.027201 -0.031278 1.79995 8.39794 12.17173 -0.110010 0.056880 -0.061504 2.67365 5.63953 8.39714 0.092222 0.026999 -0.126076 0.25361 6.27231 7.66067 -0.041433 0.064458 -0.135873 8.99876 5.24822 15.93213 -0.045751 0.133324 0.040995 5.41072 9.63904 2.44869 0.004706 -0.005689 -0.041186 5.58200 0.79556 10.34351 0.089439 -0.041379 0.214831 7.93904 1.91280 6.00913 -0.033060 0.048520 -0.013588 7.62766 1.97454 13.04411 -0.028243 0.042619 -0.033322 6.31234 2.32119 2.53686 -0.014117 0.008020 -0.033728 6.39338 3.17739 9.61049 0.086967 -0.078011 0.158465 8.53974 4.34863 6.64330 -0.019058 -0.117483 -0.092016 8.97865 4.19081 13.73214 -0.117153 -0.036864 -0.284589 9.47558 3.22251 4.35528 0.082053 -0.024232 -0.058176 9.19630 3.19497 11.41241 0.975837 -0.335759 -1.676057 6.95325 3.96298 4.55802 -0.075712 0.017256 -0.046270 6.86135 4.26141 12.05236 -0.174518 0.056849 -0.131611 7.36775 0.96360 8.43014 -0.074314 0.019572 0.035968 6.47547 1.05442 15.29872 -0.000025 0.019349 -0.032808 4.92637 1.82554 7.91693 0.050427 0.009818 0.038957 3.80055 1.47193 15.50076 0.049223 0.016047 0.039660 5.37401 4.77851 2.47698 -0.009674 0.015886 -0.061769 5.70209 5.65574 10.26315 -0.194033 0.081072 -0.390554 8.02405 6.79255 5.89061 -0.039208 0.064971 -0.052281 8.13715 7.01110 13.73812 0.142122 0.130793 -0.098077 6.35244 7.18407 2.51896 0.011881 -0.000589 -0.038265 6.29235 8.10836 9.62738 -0.007420 0.110836 -0.091622 8.64195 9.21814 6.59683 0.004800 -0.051011 -0.033721 8.58141 9.54815 13.94182 0.048162 -0.041342 -0.073267 9.57290 8.14634 4.28435 0.093303 -0.022159 -0.045010 9.10077 8.08767 11.38626 -0.861237 0.446882 1.899376 7.05564 8.87635 4.48975 -0.091881 0.045762 -0.064692 6.72954 8.83543 12.16508 -0.032059 0.038216 -0.048477 7.53745 6.07474 8.42896 -0.007097 -0.012172 -0.054015 6.52786 5.67901 15.33570 0.193393 -0.090429 -0.152744 5.04257 6.65376 7.83014 -0.018872 0.021408 -0.096932 4.19234 5.81810 15.77685 -0.205333 0.121392 0.166254 5.36641 3.41983 16.28643 0.119548 -0.029844 -0.052640 5.24548 2.63729 13.65366 0.184113 -0.033821 -0.094489 8.13033 7.62668 16.39056 -0.039400 0.005200 -0.053918 1.17821 3.58607 15.77352 0.005216 -0.000624 0.014540 1.75864 6.33641 14.78879 0.034826 -0.065832 0.159816 6.56891 5.10386 17.86785 -0.053341 0.252714 -0.010572 4.27971 5.65957 18.06789 0.236246 -0.195285 0.338625 0.97890 1.10553 2.51757 0.001295 -0.022012 -0.000698 1.91994 2.91559 1.70414 0.005889 -0.014305 0.016588 0.90863 5.97807 2.57133 0.005091 -0.001228 0.005764 2.02044 7.69333 1.66475 -0.002749 -0.009514 0.035464 5.74587 0.83143 2.53578 0.004537 -0.015617 -0.015380 6.68857 2.58671 1.68167 0.003474 -0.009524 0.018746 5.74850 5.70069 2.54215 0.014017 0.010170 0.004757 6.74205 7.43679 1.66582 0.009878 -0.016859 0.028208 5.96896 2.21024 13.13474 -0.104717 0.098847 0.079344 0.76440 0.14190 14.50014 0.109759 0.081367 0.057472 7.53248 8.38814 16.28624 0.101487 -0.040202 0.006631 1.44909 2.64563 15.78780 0.080837 -0.040231 -0.003028 1.25318 5.94527 15.52725 0.136076 0.026822 -0.072762 7.52696 5.14762 17.67855 -0.220337 -0.014392 -0.081714 4.90524 6.09545 18.69737 -0.444467 -0.080616 -0.296658 3.73208 6.28682 17.52905 0.304542 -0.101127 0.387828 ----------------------------------------------------------------------------------- total drift: 0.055794 0.020135 0.034414 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.1878420253 eV energy without entropy= -846.2330840330 energy(sigma->0) = -846.20292269 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.632 0.989 0.506 2.127 4 0.627 0.982 0.503 2.113 5 0.625 0.999 0.532 2.155 6 0.619 0.975 0.509 2.103 7 0.606 0.930 0.476 2.013 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.625 0.980 0.504 2.109 11 0.627 0.983 0.505 2.115 12 0.620 0.981 0.515 2.116 13 0.619 0.975 0.508 2.102 14 0.624 0.990 0.520 2.133 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.949 0.474 2.043 18 0.629 0.982 0.501 2.112 19 0.622 0.985 0.517 2.124 20 0.617 0.981 0.519 2.118 21 0.636 1.029 0.555 2.219 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.620 0.942 0.465 2.027 25 0.629 0.983 0.500 2.112 26 0.615 0.966 0.502 2.083 27 0.617 0.980 0.518 2.116 28 0.599 0.888 0.429 1.916 29 0.625 0.963 0.480 2.068 30 0.624 0.965 0.486 2.074 31 0.591 0.879 0.434 1.904 32 1.238 2.973 0.009 4.221 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 35 1.236 2.978 0.006 4.220 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.240 38 1.233 2.996 0.005 4.233 39 1.236 3.006 0.006 4.248 40 1.235 2.990 0.006 4.230 41 1.234 2.980 0.005 4.219 42 1.234 2.991 0.005 4.230 43 1.238 3.009 0.006 4.253 44 1.235 2.991 0.006 4.232 45 1.239 2.970 0.010 4.219 46 1.230 3.005 0.005 4.240 47 1.236 2.962 0.006 4.204 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.236 2.990 0.006 4.232 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.988 0.007 4.236 56 1.235 2.991 0.006 4.231 57 1.232 3.004 0.005 4.242 58 1.234 2.992 0.005 4.231 59 1.233 2.994 0.005 4.232 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.240 62 1.241 2.947 0.006 4.193 63 1.239 2.972 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.237 66 1.242 2.991 0.007 4.240 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.001 0.005 4.239 70 1.241 2.996 0.007 4.244 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.259 73 1.232 2.996 0.005 4.233 74 1.238 2.998 0.006 4.242 75 1.232 3.004 0.005 4.241 76 1.240 2.951 0.006 4.198 77 1.231 3.005 0.005 4.241 78 1.243 2.972 0.007 4.222 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.241 81 1.235 2.994 0.006 4.235 82 1.229 2.968 0.004 4.201 83 1.238 2.972 0.010 4.220 84 1.233 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.233 2.947 0.005 4.185 87 1.229 3.009 0.004 4.242 88 1.239 2.954 0.006 4.198 89 1.233 2.995 0.005 4.233 90 1.229 2.981 0.004 4.215 91 1.231 3.007 0.005 4.244 92 1.241 2.978 0.006 4.225 93 1.231 3.007 0.005 4.242 94 1.236 2.972 0.005 4.214 95 1.230 2.988 0.005 4.223 96 1.245 2.979 0.010 4.235 97 1.245 2.950 0.011 4.205 98 1.246 2.958 0.011 4.215 99 1.243 2.956 0.010 4.210 100 1.244 2.945 0.010 4.200 101 1.249 2.949 0.014 4.212 102 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 0.146 0.006 0.000 0.153 111 0.147 0.006 0.000 0.153 112 0.152 0.006 0.000 0.159 113 0.148 0.006 0.000 0.155 114 0.150 0.006 0.000 0.156 115 0.152 0.006 0.000 0.158 116 0.147 0.005 0.000 0.153 117 0.144 0.005 0.000 0.150 -------------------------------------------------- tot 108.08 239.21 16.07 363.37 total amount of memory used by VASP MPI-rank0 426139. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12073. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1105.952 User time (sec): 866.637 System time (sec): 239.315 Elapsed time (sec): 1106.771 Maximum memory used (kb): 952300. Average memory used (kb): N/A Minor page faults: 364478 Major page faults: 0 Voluntary context switches: 30293