./iterations/neb0_image05_iter33_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status: runningvasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 06:33:24 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 0.303 0.089 0.609- 55 1.63 45 1.64 35 1.64 78 1.65 4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.091 0.381 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.344 0.348 0.537- 39 1.63 43 1.64 35 1.66 41 1.68 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 0.330 0.592 0.618- 39 1.61 99 1.63 51 1.63 94 1.66 11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63 13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.344 0.839 0.539- 51 1.62 57 1.62 55 1.62 59 1.63 15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.812 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.67 18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.597 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.836 0.353 0.536- 72 1.57 74 1.61 70 1.61 66 1.64 22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.814 0.656 0.652- 92 1.61 97 1.63 82 1.66 62 1.68 25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.839 0.855 0.545- 90 1.64 82 1.65 88 1.68 86 1.72 29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.541 0.222 0.651- 95 1.60 78 1.62 96 1.65 76 1.68 31 0.569 0.515 0.706- 95 1.64 92 1.65 100 1.68 94 1.75 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 0.302 0.188 0.552- 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 0.358 0.438 0.596- 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 1.68 42 0.220 0.437 0.194- 6 1.63 4 1.63 43 0.196 0.407 0.514- 5 1.60 7 1.64 44 0.265 0.072 0.356- 1 1.63 2 1.63 45 0.151 0.072 0.637- 111 0.98 3 1.64 46 0.011 0.146 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.658- 17 1.65 29 1.68 48 0.048 0.522 0.110- 104 1.00 4 1.61 49 0.068 0.528 0.431- 5 1.63 8 1.63 50 0.306 0.744 0.268- 9 1.63 13 1.63 51 0.379 0.688 0.564- 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 0.375 0.944 0.591- 14 1.62 3 1.63 56 0.474 0.811 0.186- 13 1.63 25 1.63 57 0.437 0.872 0.484- 14 1.62 26 1.62 58 0.231 0.936 0.192- 13 1.62 11 1.63 59 0.185 0.864 0.520- 12 1.63 14 1.63 60 0.274 0.579 0.358- 8 1.63 9 1.63 61 0.026 0.644 0.327- 23 1.62 8 1.62 62 0.922 0.539 0.679- 29 1.67 24 1.68 63 0.555 0.989 0.105- 106 1.00 25 1.61 64 0.573 0.082 0.442- 26 1.62 15 1.63 65 0.815 0.196 0.256- 16 1.62 20 1.62 66 0.784 0.201 0.556- 21 1.64 17 1.64 67 0.648 0.238 0.108- 107 0.97 18 1.67 68 0.656 0.326 0.410- 15 1.63 19 1.63 69 0.876 0.446 0.284- 23 1.62 20 1.62 70 0.920 0.429 0.586- 21 1.61 29 1.63 71 0.972 0.331 0.186- 20 1.62 4 1.62 72 0.944 0.328 0.487- 21 1.57 5 1.63 73 0.714 0.407 0.195- 20 1.62 18 1.63 74 0.704 0.436 0.514- 21 1.61 19 1.63 75 0.756 0.099 0.360- 15 1.62 16 1.62 76 0.666 0.102 0.652- 17 1.65 30 1.68 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.395 0.149 0.662- 30 1.62 3 1.65 79 0.552 0.490 0.106- 108 1.00 18 1.61 80 0.585 0.580 0.438- 19 1.62 22 1.62 81 0.823 0.697 0.251- 23 1.62 27 1.63 82 0.834 0.718 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 0.886 0.979 0.594- 17 1.67 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 1.68 89 0.724 0.911 0.192- 27 1.62 25 1.63 90 0.691 0.907 0.519- 28 1.64 26 1.66 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.666 0.583 0.656- 24 1.61 31 1.65 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.423 0.594 0.677- 10 1.66 31 1.75 95 0.552 0.351 0.693- 30 1.60 31 1.64 96 0.541 0.269 0.583- 110 0.98 30 1.65 97 0.829 0.779 0.699- 112 0.97 24 1.63 98 0.121 0.366 0.673- 113 0.98 29 1.62 99 0.174 0.646 0.629- 114 0.97 10 1.63 100 0.669 0.501 0.764- 115 0.97 31 1.68 101 0.442 0.615 0.772- 116 1.04 117 1.04 102 0.100 0.113 0.107- 32 1.00 103 0.197 0.299 0.073- 36 0.97 104 0.093 0.613 0.110- 48 1.00 105 0.207 0.790 0.071- 52 0.97 106 0.590 0.085 0.108- 63 1.00 107 0.686 0.265 0.072- 67 0.97 108 0.590 0.585 0.109- 79 1.00 109 0.692 0.763 0.071- 83 0.97 110 0.614 0.228 0.560- 96 0.98 111 0.081 0.014 0.619- 45 0.98 112 0.769 0.857 0.695- 97 0.97 113 0.149 0.269 0.675- 98 0.98 114 0.118 0.614 0.660- 99 0.97 115 0.765 0.529 0.765- 100 0.97 116 0.503 0.619 0.809- 101 1.04 117 0.407 0.647 0.732- 101 1.04 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 0.303354000 0.088551720 0.608819010 0.097837850 0.396884080 0.149675610 0.090833690 0.381338180 0.462566510 0.348877110 0.370226080 0.228628800 0.344090580 0.348372530 0.537239140 0.126263950 0.630565070 0.381973250 0.377020630 0.623635060 0.306661370 0.330022890 0.592209520 0.617657900 0.110924510 0.895398760 0.146582620 0.085695800 0.875370290 0.463563250 0.357028540 0.871129810 0.228494140 0.343550470 0.838662750 0.539175230 0.622203930 0.172576020 0.386729050 0.866874770 0.098288940 0.308200490 0.812042820 0.122220450 0.617038820 0.594074430 0.368386390 0.148537670 0.597427490 0.424065810 0.460984870 0.844310140 0.346934370 0.229486500 0.836278300 0.353206610 0.536036900 0.629582630 0.678201850 0.385145050 0.873272220 0.604005720 0.305074550 0.813581820 0.656075580 0.651566310 0.601381020 0.868912000 0.147600060 0.587447680 0.924258020 0.463225340 0.854407730 0.849685990 0.226434890 0.839024930 0.855368210 0.545045600 0.964867180 0.387711480 0.650783030 0.541395300 0.221881690 0.650954250 0.569405370 0.515231850 0.706020980 0.068880470 0.016597420 0.103352750 0.078795040 0.030116140 0.438489050 0.298766660 0.242137380 0.268415090 0.302309400 0.187811340 0.552403380 0.151710360 0.270056660 0.107601940 0.153480100 0.277950270 0.414990090 0.415466680 0.490956790 0.267892510 0.358089820 0.438383490 0.595794070 0.462478430 0.310303500 0.184092420 0.445737650 0.376314110 0.480661710 0.220011690 0.436887430 0.194407420 0.196187900 0.406557510 0.513927460 0.264636230 0.071637870 0.356300840 0.150603510 0.071745790 0.637114840 0.011309780 0.146078830 0.336132900 0.896010560 0.230911760 0.658385610 0.048084850 0.521716000 0.109715960 0.068196260 0.528471950 0.431273550 0.305619540 0.743536570 0.268238630 0.379229270 0.688282540 0.564482070 0.163098530 0.763997970 0.106660480 0.141341520 0.779670260 0.412131620 0.419051070 0.993628100 0.268306190 0.374660910 0.943717140 0.591281100 0.473896150 0.810783380 0.185600020 0.437137360 0.871621810 0.483644420 0.230817350 0.936363140 0.192178080 0.184649330 0.864318020 0.519554850 0.274380060 0.578750610 0.358428320 0.026026410 0.643688400 0.326992240 0.922047710 0.538943350 0.678909050 0.555269620 0.989196100 0.104521440 0.572846940 0.081643320 0.441507980 0.814734990 0.196299270 0.256496980 0.784085100 0.200588260 0.556006860 0.647796590 0.238209030 0.108284560 0.656113790 0.326076100 0.410219240 0.876381810 0.446273250 0.283566260 0.920213240 0.428992510 0.585938260 0.972420920 0.330706880 0.185903040 0.943760340 0.327880310 0.487133410 0.713569880 0.406696550 0.194557140 0.703679620 0.436308200 0.514495100 0.756106810 0.098888730 0.359836870 0.665584120 0.102457180 0.651582320 0.505562790 0.187344010 0.337930610 0.394639540 0.148667170 0.662413820 0.551502030 0.490389150 0.105728730 0.585170850 0.580413760 0.438077880 0.823459700 0.697077910 0.251438030 0.834097590 0.717847790 0.586037970 0.651912480 0.737256710 0.107520710 0.645745510 0.832111690 0.410940420 0.886870190 0.946000990 0.281582690 0.886047260 0.978690660 0.593668010 0.982408670 0.836009010 0.182875660 0.933956330 0.829988440 0.486017190 0.724076780 0.910925840 0.191642820 0.691068510 0.907222310 0.519271660 0.773522520 0.623413830 0.359786520 0.665535990 0.583304930 0.655561900 0.517488120 0.682834440 0.334225970 0.423184340 0.593660620 0.677070620 0.551538140 0.350905910 0.693233040 0.541416020 0.268936600 0.583412270 0.828977010 0.778559190 0.698648380 0.121252140 0.366005620 0.673020860 0.174154220 0.645969860 0.628567290 0.669094690 0.500806900 0.764184620 0.441984510 0.614643990 0.772139400 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 0.614411050 0.227565380 0.560217700 0.080708080 0.014457710 0.618977780 0.768806090 0.857275440 0.694918420 0.148649270 0.269096420 0.674534020 0.118351910 0.613892350 0.660370560 0.764537720 0.528588660 0.764631120 0.502628820 0.618867600 0.808515600 0.407190900 0.647071540 0.732314160 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 0.30335400 0.08855172 0.60881901 0.09783785 0.39688408 0.14967561 0.09083369 0.38133818 0.46256651 0.34887711 0.37022608 0.22862880 0.34409058 0.34837253 0.53723914 0.12626395 0.63056507 0.38197325 0.37702063 0.62363506 0.30666137 0.33002289 0.59220952 0.61765790 0.11092451 0.89539876 0.14658262 0.08569580 0.87537029 0.46356325 0.35702854 0.87112981 0.22849414 0.34355047 0.83866275 0.53917523 0.62220393 0.17257602 0.38672905 0.86687477 0.09828894 0.30820049 0.81204282 0.12222045 0.61703882 0.59407443 0.36838639 0.14853767 0.59742749 0.42406581 0.46098487 0.84431014 0.34693437 0.22948650 0.83627830 0.35320661 0.53603690 0.62958263 0.67820185 0.38514505 0.87327222 0.60400572 0.30507455 0.81358182 0.65607558 0.65156631 0.60138102 0.86891200 0.14760006 0.58744768 0.92425802 0.46322534 0.85440773 0.84968599 0.22643489 0.83902493 0.85536821 0.54504560 0.96486718 0.38771148 0.65078303 0.54139530 0.22188169 0.65095425 0.56940537 0.51523185 0.70602098 0.06888047 0.01659742 0.10335275 0.07879504 0.03011614 0.43848905 0.29876666 0.24213738 0.26841509 0.30230940 0.18781134 0.55240338 0.15171036 0.27005666 0.10760194 0.15348010 0.27795027 0.41499009 0.41546668 0.49095679 0.26789251 0.35808982 0.43838349 0.59579407 0.46247843 0.31030350 0.18409242 0.44573765 0.37631411 0.48066171 0.22001169 0.43688743 0.19440742 0.19618790 0.40655751 0.51392746 0.26463623 0.07163787 0.35630084 0.15060351 0.07174579 0.63711484 0.01130978 0.14607883 0.33613290 0.89601056 0.23091176 0.65838561 0.04808485 0.52171600 0.10971596 0.06819626 0.52847195 0.43127355 0.30561954 0.74353657 0.26823863 0.37922927 0.68828254 0.56448207 0.16309853 0.76399797 0.10666048 0.14134152 0.77967026 0.41213162 0.41905107 0.99362810 0.26830619 0.37466091 0.94371714 0.59128110 0.47389615 0.81078338 0.18560002 0.43713736 0.87162181 0.48364442 0.23081735 0.93636314 0.19217808 0.18464933 0.86431802 0.51955485 0.27438006 0.57875061 0.35842832 0.02602641 0.64368840 0.32699224 0.92204771 0.53894335 0.67890905 0.55526962 0.98919610 0.10452144 0.57284694 0.08164332 0.44150798 0.81473499 0.19629927 0.25649698 0.78408510 0.20058826 0.55600686 0.64779659 0.23820903 0.10828456 0.65611379 0.32607610 0.41021924 0.87638181 0.44627325 0.28356626 0.92021324 0.42899251 0.58593826 0.97242092 0.33070688 0.18590304 0.94376034 0.32788031 0.48713341 0.71356988 0.40669655 0.19455714 0.70367962 0.43630820 0.51449510 0.75610681 0.09888873 0.35983687 0.66558412 0.10245718 0.65158232 0.50556279 0.18734401 0.33793061 0.39463954 0.14866717 0.66241382 0.55150203 0.49038915 0.10572873 0.58517085 0.58041376 0.43807788 0.82345970 0.69707791 0.25143803 0.83409759 0.71784779 0.58603797 0.65191248 0.73725671 0.10752071 0.64574551 0.83211169 0.41094042 0.88687019 0.94600099 0.28158269 0.88604726 0.97869066 0.59366801 0.98240867 0.83600901 0.18287566 0.93395633 0.82998844 0.48601719 0.72407678 0.91092584 0.19164282 0.69106851 0.90722231 0.51927166 0.77352252 0.62341383 0.35978652 0.66553599 0.58330493 0.65556190 0.51748812 0.68283444 0.33422597 0.42318434 0.59366062 0.67707062 0.55153814 0.35090591 0.69323304 0.54141602 0.26893660 0.58341227 0.82897701 0.77855919 0.69864838 0.12125214 0.36600562 0.67302086 0.17415422 0.64596986 0.62856729 0.66909469 0.50080690 0.76418462 0.44198451 0.61464399 0.77213940 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 0.61441105 0.22756538 0.56021770 0.08070808 0.01445771 0.61897778 0.76880609 0.85727544 0.69491842 0.14864927 0.26909642 0.67453402 0.11835191 0.61389235 0.66037056 0.76453772 0.52858866 0.76463112 0.50262882 0.61886760 0.80851560 0.40719090 0.64707154 0.73231416 position of ions in cartesian coordinates (Angst): 1.22250913 1.26131072 9.04343871 3.61638795 1.20185624 7.19583206 2.95597845 0.86287630 14.26321694 0.95336332 3.86736548 3.50655229 0.88511254 3.71588125 10.83686017 3.39957020 3.60760140 5.35624237 3.35292872 3.39465341 12.58626666 1.23035633 6.14442782 8.94874707 3.67380967 6.07689959 7.18436444 3.21584865 5.77067907 14.47029163 1.08088392 8.72505205 3.43409071 0.83504730 8.52988822 10.86021148 3.47900034 8.48856763 5.35308759 3.34766572 8.17219821 12.63162475 6.06295420 1.68163596 9.06016443 8.44710516 0.95775888 7.22042246 7.91280509 1.19095518 14.45578802 5.78885135 3.58967487 3.47989300 5.82152464 4.13223295 10.79980602 8.22722818 3.38063952 5.37633629 8.14896336 3.44175823 12.55810096 6.13485461 6.60861585 9.02305498 8.50944396 5.88562502 7.14718893 7.92780160 6.39301040 15.26468701 5.86004910 8.46695658 3.45792697 5.72427818 9.00626591 10.85229503 8.32562233 8.27961219 5.30484414 8.17572741 8.33498156 12.76915390 9.40197456 3.77798473 15.24633658 5.27552905 2.16208619 15.25034786 5.54846813 5.02058402 16.54043359 0.67119334 0.16173057 2.42131515 0.76780408 0.29346131 10.27278115 2.91127794 2.35946411 6.28834284 2.94579953 1.83009380 12.94152962 1.47831430 2.63151851 2.52086382 1.49555921 2.70843637 9.72225503 4.04844028 4.78404007 6.27610000 3.48934179 4.27174901 13.95807282 4.50653782 3.02369660 4.31285831 4.34341030 3.66692511 11.26078873 2.14386431 4.25717092 4.55451483 1.91171768 3.96162648 12.04012808 2.57870011 0.69806233 8.34730206 1.46752879 0.69911394 14.92612259 0.11020612 1.42343886 7.87481402 8.73101362 2.25007808 15.42444739 0.46855417 5.08376765 2.57039040 0.66452618 5.14959979 10.10373872 2.97805460 7.24525827 6.28420879 3.69533136 6.70684532 13.22450530 1.58928427 7.44464070 2.49880759 1.37727700 7.59735651 9.65528771 4.08336772 9.68223017 6.28579156 3.65081580 9.19588180 13.85234440 4.61779573 7.90053271 4.34817788 4.25960632 8.49336184 11.33066671 2.24915812 9.12422207 4.50228656 1.79928216 8.42219137 12.17196477 2.67364711 5.63953114 8.39714398 0.25360967 6.27230575 7.66066956 8.98472794 5.25163646 15.90526397 5.41072486 9.63904334 2.44869485 5.58200389 0.79555864 10.34350767 7.93903846 1.91280290 6.00912917 7.64037612 1.95459619 13.02595079 6.31233727 2.32118502 2.53685602 6.39338273 3.17738986 9.61048508 8.53974480 4.34862936 6.64329960 8.96685228 4.18024030 13.72717406 9.47558062 3.22251366 4.35527693 9.19630276 3.19497066 11.41240565 6.95325325 3.96298133 4.55802242 6.85687939 4.25152672 12.05342656 7.36774671 0.96360343 8.43014304 6.48566465 0.99837555 15.26506209 4.92636561 1.82553998 7.91693019 3.84549396 1.44866048 15.51881900 5.37401226 4.77850880 2.47697885 5.70209202 5.65573741 10.26314839 8.02405482 6.79255022 5.89060971 8.12771383 6.99493858 13.72951003 6.35244382 7.18406530 2.51896079 6.29235089 8.10836258 9.62738066 8.64194693 9.21813637 6.59682915 8.63392804 9.53667497 13.90826416 9.57290445 8.14633932 4.28435244 9.10076935 8.08767296 11.38625520 7.05563585 8.87635288 4.48974666 6.73399270 8.84026450 12.16533028 7.53745096 6.07474385 8.42896346 6.48519566 5.68390990 15.35829441 5.04256984 6.65375729 7.83013907 4.12364363 5.78481905 15.86219382 5.37436413 3.41933948 16.24084183 5.27573095 2.62060429 13.66799597 8.07781726 7.58652989 16.36771068 1.18151965 3.56647588 15.76731734 1.69701445 6.29453703 14.72587333 6.51987277 4.88002269 17.90307274 4.30683850 5.98928772 18.08943478 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 5.98701788 2.21746988 13.12460101 0.78644536 0.14088055 14.50121336 7.49149256 8.35356622 16.28032637 1.44848605 2.62216163 15.80276717 1.15325888 5.98196350 15.47095016 7.44990020 5.15073705 17.91353320 4.89777606 6.03044393 18.94164475 3.96779843 6.30527215 17.15642180 -------------------------------------------------------------------------------------------------------- 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 426141. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12075. 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 1362 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4239042E+04 (-0.2386044E+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 = 46148.86804610 -Hartree energ DENC = -76258.24633184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.20748549 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00355523 eigenvalues EBANDS = -1924.85057596 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4239.04209543 eV energy without entropy = 4239.03854020 energy(sigma->0) = 4239.04091035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4665329E+04 (-0.4570319E+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 = 46148.86804610 -Hartree energ DENC = -76258.24633184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.20748549 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00928091 eigenvalues EBANDS = -6590.18507494 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.28667787 eV energy without entropy = -426.29595878 energy(sigma->0) = -426.28977151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5150698E+03 (-0.5127901E+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 = 46148.86804610 -Hartree energ DENC = -76258.24633184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.20748549 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01258610 eigenvalues EBANDS = -7105.25819662 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -941.35649436 eV energy without entropy = -941.36908045 energy(sigma->0) = -941.36068972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1234691E+02 (-0.1230017E+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 = 46148.86804610 -Hartree energ DENC = -76258.24633184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.20748549 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01262665 eigenvalues EBANDS = -7117.60514697 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.70340416 eV energy without entropy = -953.71603080 energy(sigma->0) = -953.70761304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4057819E+00 (-0.4052306E+00) number of electron 560.0000112 magnetization augmentation part 51.9187876 magnetization Broyden mixing: rms(total) = 0.81164E+01 rms(broyden)= 0.81108E+01 rms(prec ) = 0.84286E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.86804610 -Hartree energ DENC = -76258.24633184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.20748549 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01259684 eigenvalues EBANDS = -7118.01089907 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.10918607 eV energy without entropy = -954.12178291 energy(sigma->0) = -954.11338502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1081636E+03 (-0.4704357E+02) number of electron 560.0000096 magnetization augmentation part 42.2757000 magnetization Broyden mixing: rms(total) = 0.37524E+01 rms(broyden)= 0.37501E+01 rms(prec ) = 0.37853E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1336 1.1336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.86804610 -Hartree energ DENC = -77573.02784238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.00463918 PAW double counting = 45849.92389316 -45453.33247679 entropy T*S EENTRO = 0.01160082 eigenvalues EBANDS = -5755.11063785 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.94560676 eV energy without entropy = -845.95720758 energy(sigma->0) = -845.94947370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4514428E+00 (-0.1458803E+01) number of electron 560.0000095 magnetization augmentation part 41.5860574 magnetization Broyden mixing: rms(total) = 0.14556E+01 rms(broyden)= 0.14554E+01 rms(prec ) = 0.14840E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2761 1.2761 1.2761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.86804610 -Hartree energ DENC = -77789.29090154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.05832893 PAW double counting = 65408.64678669 -65011.76505565 entropy T*S EENTRO = 0.01160105 eigenvalues EBANDS = -5549.74014057 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.49416400 eV energy without entropy = -845.50576506 energy(sigma->0) = -845.49803102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3457516E+00 (-0.9707054E-01) number of electron 560.0000095 magnetization augmentation part 41.8016158 magnetization Broyden mixing: rms(total) = 0.59526E+00 rms(broyden)= 0.59525E+00 rms(prec ) = 0.61318E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5597 1.0863 1.0863 2.5066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.86804610 -Hartree energ DENC = -77894.10906307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.94610250 PAW double counting = 75323.61911675 -74926.79472733 entropy T*S EENTRO = 0.01168263 eigenvalues EBANDS = -5448.40674097 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.14841239 eV energy without entropy = -845.16009503 energy(sigma->0) = -845.15230660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.6705414E-01 (-0.4276343E-01) number of electron 560.0000094 magnetization augmentation part 41.7246740 magnetization Broyden mixing: rms(total) = 0.86335E-01 rms(broyden)= 0.86290E-01 rms(prec ) = 0.98954E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4942 2.5179 1.0349 1.0349 1.3890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.86804610 -Hartree energ DENC = -78029.72948197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.87045948 PAW double counting = 83188.25192615 -82792.01125647 entropy T*S EENTRO = 0.01188358 eigenvalues EBANDS = -5318.06010612 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.08135825 eV energy without entropy = -845.09324183 energy(sigma->0) = -845.08531945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.3857756E-02 (-0.6694071E-02) number of electron 560.0000094 magnetization augmentation part 41.6856870 magnetization Broyden mixing: rms(total) = 0.57494E-01 rms(broyden)= 0.57465E-01 rms(prec ) = 0.68226E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3927 2.5566 1.6641 1.0241 1.0241 0.6948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.86804610 -Hartree energ DENC = -78056.46034703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.38952450 PAW double counting = 82726.50364174 -82330.22186163 entropy T*S EENTRO = 0.01207935 eigenvalues EBANDS = -5291.88575452 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.07750050 eV energy without entropy = -845.08957984 energy(sigma->0) = -845.08152695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.6144731E-02 (-0.7058823E-03) number of electron 560.0000094 magnetization augmentation part 41.6976444 magnetization Broyden mixing: rms(total) = 0.31530E-01 rms(broyden)= 0.31526E-01 rms(prec ) = 0.43282E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4773 2.4981 2.2821 1.0293 1.0293 1.0125 1.0125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.86804610 -Hartree energ DENC = -78071.67727648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.53032357 PAW double counting = 82513.13352493 -82116.76632584 entropy T*S EENTRO = 0.01238077 eigenvalues EBANDS = -5276.88919981 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.07135577 eV energy without entropy = -845.08373654 energy(sigma->0) = -845.07548269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.6007371E-02 (-0.6821376E-03) number of electron 560.0000094 magnetization augmentation part 41.6980562 magnetization Broyden mixing: rms(total) = 0.12467E-01 rms(broyden)= 0.12453E-01 rms(prec ) = 0.23971E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5118 2.9659 2.5061 1.1614 1.1614 0.9393 0.9241 0.9241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.86804610 -Hartree energ DENC = -78093.98002693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.68641086 PAW double counting = 82194.34390161 -81797.90736889 entropy T*S EENTRO = 0.01341571 eigenvalues EBANDS = -5254.80689786 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.06534839 eV energy without entropy = -845.07876411 energy(sigma->0) = -845.06982030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.7177505E-03 (-0.5453767E-03) number of electron 560.0000095 magnetization augmentation part 41.7037215 magnetization Broyden mixing: rms(total) = 0.14999E-01 rms(broyden)= 0.14981E-01 rms(prec ) = 0.20405E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4989 3.1027 2.5317 1.1136 1.1136 1.2223 1.1289 0.9349 0.8436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.86804610 -Hartree energ DENC = -78112.44882906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77830958 PAW double counting = 82108.54044811 -81712.05456501 entropy T*S EENTRO = 0.01572750 eigenvalues EBANDS = -5236.48093885 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.06463064 eV energy without entropy = -845.08035814 energy(sigma->0) = -845.06987314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.2203848E-02 (-0.4416701E-03) number of electron 560.0000095 magnetization augmentation part 41.7018560 magnetization Broyden mixing: rms(total) = 0.14378E-01 rms(broyden)= 0.14296E-01 rms(prec ) = 0.18934E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3781 3.1028 2.5387 1.1610 1.1610 1.1494 1.1494 0.9092 0.9092 0.3224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.86804610 -Hartree energ DENC = -78123.60466387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81326015 PAW double counting = 82159.60747883 -81763.12647453 entropy T*S EENTRO = 0.02053585 eigenvalues EBANDS = -5225.36218802 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.06683449 eV energy without entropy = -845.08737034 energy(sigma->0) = -845.07367977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.7675839E-04 (-0.1470463E-03) number of electron 560.0000095 magnetization augmentation part 41.7021390 magnetization Broyden mixing: rms(total) = 0.15171E-01 rms(broyden)= 0.15166E-01 rms(prec ) = 0.19696E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2294 3.1145 2.5398 1.1351 1.1351 1.1857 1.1413 0.8994 0.8994 0.2134 0.0298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.86804610 -Hartree energ DENC = -78123.68518593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81343176 PAW double counting = 82160.13682405 -81763.65583371 entropy T*S EENTRO = 0.02065732 eigenvalues EBANDS = -5225.28202184 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.06691125 eV energy without entropy = -845.08756857 energy(sigma->0) = -845.07379702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2139 total energy-change (2. order) : 0.6294522E-04 (-0.1485195E-05) number of electron 560.0000095 magnetization augmentation part 41.7020484 magnetization Broyden mixing: rms(total) = 0.15006E-01 rms(broyden)= 0.15006E-01 rms(prec ) = 0.19598E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3076 3.1642 1.1758 2.4992 1.0915 1.0915 1.3298 1.1122 0.9722 0.9722 0.8951 0.0804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.86804610 -Hartree energ DENC = -78123.91753080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81472169 PAW double counting = 82160.93379761 -81764.45249291 entropy T*S EENTRO = 0.02080831 eigenvalues EBANDS = -5225.05136930 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.06684830 eV energy without entropy = -845.08765662 energy(sigma->0) = -845.07378441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1553720E-02 (-0.1242662E-03) number of electron 560.0000095 magnetization augmentation part 41.7026250 magnetization Broyden mixing: rms(total) = 0.24159E-01 rms(broyden)= 0.24149E-01 rms(prec ) = 0.27009E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3053 1.5805 3.1222 2.5200 1.2231 1.2231 1.1993 1.1993 0.9993 0.9993 0.8854 0.6338 0.0782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.86804610 -Hartree energ DENC = -78123.35531330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81309743 PAW double counting = 82142.25224989 -81745.77662005 entropy T*S EENTRO = 0.01873675 eigenvalues EBANDS = -5225.60576985 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.06840202 eV energy without entropy = -845.08713878 energy(sigma->0) = -845.07464761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.1423344E-02 (-0.4593535E-04) number of electron 560.0000095 magnetization augmentation part 41.7020722 magnetization Broyden mixing: rms(total) = 0.33608E-01 rms(broyden)= 0.33603E-01 rms(prec ) = 0.35775E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4264 2.0739 3.2259 2.5298 1.6814 1.6814 1.2015 1.2015 1.0637 1.0637 0.8862 0.9277 0.9277 0.0784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.86804610 -Hartree energ DENC = -78122.85458590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80369747 PAW double counting = 82106.55220778 -81710.08088123 entropy T*S EENTRO = 0.01720108 eigenvalues EBANDS = -5226.09268167 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.06982537 eV energy without entropy = -845.08702645 energy(sigma->0) = -845.07555906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.6887467E-02 (-0.2132081E-03) number of electron 560.0000094 magnetization augmentation part 41.7035945 magnetization Broyden mixing: rms(total) = 0.66525E-01 rms(broyden)= 0.66516E-01 rms(prec ) = 0.68076E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5900 4.5874 2.4682 2.7642 2.5007 1.4407 1.4407 1.0623 1.0623 1.1165 1.1165 0.9985 0.9221 0.7008 0.0784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.86804610 -Hartree energ DENC = -78125.47779156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77604492 PAW double counting = 82018.70928829 -81622.24545663 entropy T*S EENTRO = 0.01400661 eigenvalues EBANDS = -5223.43802156 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.07671284 eV energy without entropy = -845.09071944 energy(sigma->0) = -845.08138171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.7930794E-02 (-0.5243185E-03) number of electron 560.0000094 magnetization augmentation part 41.7036381 magnetization Broyden mixing: rms(total) = 0.10146E+00 rms(broyden)= 0.10145E+00 rms(prec ) = 0.10354E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5025 4.5530 2.5335 2.7393 2.5242 1.4671 1.4671 1.1026 1.1026 1.0875 1.0875 0.9733 0.9491 0.6441 0.2275 0.0784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.86804610 -Hartree energ DENC = -78125.92133026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76039343 PAW double counting = 81941.79304178 -81545.34343646 entropy T*S EENTRO = 0.01230355 eigenvalues EBANDS = -5222.97083277 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.08464363 eV energy without entropy = -845.09694719 energy(sigma->0) = -845.08874482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) :-0.1221469E-02 (-0.1588794E-03) number of electron 560.0000094 magnetization augmentation part 41.7033092 magnetization Broyden mixing: rms(total) = 0.10421E+00 rms(broyden)= 0.10421E+00 rms(prec ) = 0.10646E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4096 4.5566 2.5332 2.7418 2.5242 1.4643 1.4643 1.1015 1.1015 1.0894 1.0894 0.9764 0.9460 0.6400 0.2391 0.0784 0.0076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.86804610 -Hartree energ DENC = -78125.09277468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75628868 PAW double counting = 81926.41709279 -81529.96858904 entropy T*S EENTRO = 0.01213469 eigenvalues EBANDS = -5223.79523463 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.08586510 eV energy without entropy = -845.09799978 energy(sigma->0) = -845.08990999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.3549548E-04 (-0.7064546E-05) number of electron 560.0000094 magnetization augmentation part 41.7032187 magnetization Broyden mixing: rms(total) = 0.10310E+00 rms(broyden)= 0.10310E+00 rms(prec ) = 0.10534E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3734 4.6370 2.5020 2.7657 2.4905 1.4663 1.4663 1.0928 1.0928 1.0957 1.0957 0.9616 0.9458 0.6694 0.3404 0.3404 0.3071 0.0784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.86804610 -Hartree energ DENC = -78125.18614900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75694025 PAW double counting = 81927.24579876 -81530.79732164 entropy T*S EENTRO = 0.01214975 eigenvalues EBANDS = -5223.70253582 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.08590059 eV energy without entropy = -845.09805034 energy(sigma->0) = -845.08995051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2373 total energy-change (2. order) : 0.4892349E-03 (-0.2473951E-05) number of electron 560.0000094 magnetization augmentation part 41.7028786 magnetization Broyden mixing: rms(total) = 0.10061E+00 rms(broyden)= 0.10061E+00 rms(prec ) = 0.10280E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3917 4.9306 2.1057 2.7813 2.4967 1.1752 1.4641 1.4641 1.0950 1.0950 1.0755 1.0755 0.9407 0.9407 0.6379 0.6379 0.5286 0.5286 0.0784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.86804610 -Hartree energ DENC = -78125.87466523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76192302 PAW double counting = 81935.82122915 -81539.37146254 entropy T*S EENTRO = 0.01225537 eigenvalues EBANDS = -5223.01990822 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.08541136 eV energy without entropy = -845.09766673 energy(sigma->0) = -845.08949648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3804469E-02 (-0.2219206E-03) number of electron 560.0000094 magnetization augmentation part 41.7006614 magnetization Broyden mixing: rms(total) = 0.77021E-01 rms(broyden)= 0.77019E-01 rms(prec ) = 0.78841E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4784 5.7127 1.9933 1.9933 2.8615 2.4608 1.3188 1.3188 1.4530 0.9747 0.9747 1.1032 0.9985 0.9985 0.9098 0.8348 0.8348 0.6346 0.6346 0.0784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.86804610 -Hartree energ DENC = -78131.66083110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79958096 PAW double counting = 82018.33635804 -81621.87670721 entropy T*S EENTRO = 0.01425968 eigenvalues EBANDS = -5217.27948435 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.08160689 eV energy without entropy = -845.09586657 energy(sigma->0) = -845.08636012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2912113E-02 (-0.2818476E-03) number of electron 560.0000095 magnetization augmentation part 41.6992502 magnetization Broyden mixing: rms(total) = 0.53378E-01 rms(broyden)= 0.53353E-01 rms(prec ) = 0.55217E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4394 5.7885 2.1102 2.1102 2.8544 2.4661 1.5328 1.1875 1.1875 1.0476 1.0476 1.1011 1.0061 1.0061 0.8929 0.8453 0.8453 0.6672 0.6672 0.3464 0.0784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.86804610 -Hartree energ DENC = -78137.37256783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82444376 PAW double counting = 82086.82372871 -81690.35720195 entropy T*S EENTRO = 0.01977300 eigenvalues EBANDS = -5211.60208756 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.07869478 eV energy without entropy = -845.09846778 energy(sigma->0) = -845.08528578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 3309 total energy-change (2. order) : 0.1486603E-02 (-0.1263150E-03) number of electron 560.0000095 magnetization augmentation part 41.6988294 magnetization Broyden mixing: rms(total) = 0.46833E-01 rms(broyden)= 0.46811E-01 rms(prec ) = 0.49268E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4163 5.8185 2.0400 2.0400 2.8446 2.4554 1.3042 1.3042 1.5242 1.1656 1.1656 1.1140 1.0045 1.0045 0.8570 0.8570 0.7517 0.7517 0.6303 0.6303 0.4009 0.0784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.86804610 -Hartree energ DENC = -78139.40258778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83247301 PAW double counting = 82114.26723891 -81717.79806147 entropy T*S EENTRO = 0.02330542 eigenvalues EBANDS = -5209.58479336 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.07720817 eV energy without entropy = -845.10051359 energy(sigma->0) = -845.08497665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) : 0.4449852E-03 (-0.3067519E-04) number of electron 560.0000095 magnetization augmentation part 41.6985697 magnetization Broyden mixing: rms(total) = 0.44744E-01 rms(broyden)= 0.44743E-01 rms(prec ) = 0.47127E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4077 5.8847 2.8466 1.7954 2.4767 1.4621 1.4621 1.5476 1.5476 1.3422 1.1561 1.1561 1.1479 1.0126 1.0126 0.8848 0.8848 0.8614 0.6133 0.6133 0.5913 0.5913 0.0784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.86804610 -Hartree energ DENC = -78139.90444819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83594207 PAW double counting = 82120.27074184 -81723.80219760 entropy T*S EENTRO = 0.02331224 eigenvalues EBANDS = -5209.08533064 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.07676319 eV energy without entropy = -845.10007543 energy(sigma->0) = -845.08453394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 4038 total energy-change (2. order) :-0.1720508E-02 (-0.5534858E-04) number of electron 560.0000095 magnetization augmentation part 41.6991734 magnetization Broyden mixing: rms(total) = 0.52084E-01 rms(broyden)= 0.52052E-01 rms(prec ) = 0.53339E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4128 6.1040 2.3403 2.8245 2.4869 1.4121 1.4121 1.6846 1.6846 1.1226 1.1226 1.2552 1.1396 1.0174 1.0174 0.8648 0.8648 0.8151 0.8151 0.6081 0.6081 0.6080 0.6080 0.0784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.86804610 -Hartree energ DENC = -78136.83384451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81709352 PAW double counting = 82079.86482181 -81683.40344030 entropy T*S EENTRO = 0.01719943 eigenvalues EBANDS = -5212.12553073 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.07848370 eV energy without entropy = -845.09568312 energy(sigma->0) = -845.08421684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 3624 total energy-change (2. order) :-0.1187930E-02 (-0.7867674E-04) number of electron 560.0000094 magnetization augmentation part 41.7001813 magnetization Broyden mixing: rms(total) = 0.57019E-01 rms(broyden)= 0.57010E-01 rms(prec ) = 0.58185E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3843 6.0753 2.4341 2.8264 2.4903 1.4299 1.4299 1.7084 1.7084 1.0616 1.0616 1.1911 1.1911 1.0334 1.0334 0.8591 0.8591 0.7787 0.7787 0.7260 0.7260 0.6083 0.6083 0.5256 0.0784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.86804610 -Hartree energ DENC = -78135.18804736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80845552 PAW double counting = 82057.64726736 -81661.18832767 entropy T*S EENTRO = 0.01467795 eigenvalues EBANDS = -5213.75891452 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.07967163 eV energy without entropy = -845.09434958 energy(sigma->0) = -845.08456428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.1764556E-03 (-0.4255063E-04) number of electron 560.0000094 magnetization augmentation part 41.6999587 magnetization Broyden mixing: rms(total) = 0.54246E-01 rms(broyden)= 0.54245E-01 rms(prec ) = 0.55369E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3354 6.0949 2.3834 2.8314 2.4893 1.4244 1.4244 1.6809 1.6809 1.2822 1.0650 1.0650 1.1354 1.0221 1.0221 0.8382 0.8382 0.8002 0.8002 0.7464 0.7464 0.6078 0.6078 0.5263 0.1939 0.0784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.86804610 -Hartree energ DENC = -78135.23551494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81198250 PAW double counting = 82064.30580249 -81667.84676811 entropy T*S EENTRO = 0.01457142 eigenvalues EBANDS = -5213.71513854 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.07984808 eV energy without entropy = -845.09441950 energy(sigma->0) = -845.08470522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.1490745E-04 (-0.5949575E-06) number of electron 560.0000094 magnetization augmentation part 41.6999682 magnetization Broyden mixing: rms(total) = 0.54159E-01 rms(broyden)= 0.54159E-01 rms(prec ) = 0.55279E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3191 6.1603 2.4168 2.8380 2.4872 1.4440 1.4440 1.6968 1.6968 1.3855 1.0590 1.0590 1.1036 1.0361 1.0361 0.8830 0.8830 0.7790 0.7790 0.7321 0.7321 0.6063 0.6063 0.5169 0.4185 0.4185 0.0784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.86804610 -Hartree energ DENC = -78135.26749928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81194131 PAW double counting = 82064.14128114 -81667.68221282 entropy T*S EENTRO = 0.01460886 eigenvalues EBANDS = -5213.68319929 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.07986299 eV energy without entropy = -845.09447185 energy(sigma->0) = -845.08473261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 2679 total energy-change (2. order) : 0.1326823E-03 (-0.3444540E-05) number of electron 560.0000094 magnetization augmentation part 41.6998498 magnetization Broyden mixing: rms(total) = 0.51593E-01 rms(broyden)= 0.51593E-01 rms(prec ) = 0.52663E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3786 6.4321 2.6965 2.8302 2.4796 1.4055 1.4055 1.7428 1.7428 1.1253 1.1253 1.1212 1.1212 1.1719 1.1719 1.0688 1.0688 0.6092 0.6092 0.8130 0.8130 0.9348 0.9348 0.8723 0.6686 0.6686 0.5112 0.0784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.86804610 -Hartree energ DENC = -78135.69018765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81343783 PAW double counting = 82068.77260782 -81672.31287019 entropy T*S EENTRO = 0.01475204 eigenvalues EBANDS = -5213.26268725 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.07973031 eV energy without entropy = -845.09448235 energy(sigma->0) = -845.08464766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 4164 total energy-change (2. order) :-0.2925667E-03 (-0.2793616E-04) number of electron 560.0000094 magnetization augmentation part 41.6996118 magnetization Broyden mixing: rms(total) = 0.48917E-01 rms(broyden)= 0.48916E-01 rms(prec ) = 0.49904E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4124 6.4427 2.8507 2.7819 2.4614 2.4614 2.4888 1.3577 1.3577 1.4059 1.4059 1.1184 1.1184 0.7688 0.7688 0.6099 0.6099 1.1126 1.1126 0.9815 0.9815 0.8492 0.8492 0.8154 0.8154 0.7249 0.7249 0.4947 0.0784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.86804610 -Hartree energ DENC = -78134.97784756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81252508 PAW double counting = 82072.64737085 -81676.18672711 entropy T*S EENTRO = 0.01346083 eigenvalues EBANDS = -5213.97402206 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.08002288 eV energy without entropy = -845.09348370 energy(sigma->0) = -845.08450982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 4317 total energy-change (2. order) :-0.1245184E-02 (-0.6843977E-04) number of electron 560.0000094 magnetization augmentation part 41.6999137 magnetization Broyden mixing: rms(total) = 0.53898E-01 rms(broyden)= 0.53897E-01 rms(prec ) = 0.55008E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3867 6.4518 2.8810 2.6307 2.6307 2.7905 2.4792 1.3509 1.3509 1.4289 1.4289 1.1358 1.1358 1.1315 1.1315 0.9811 0.9811 0.8507 0.8507 0.8385 0.8385 0.6983 0.6983 0.6096 0.6096 0.6937 0.6937 0.0784 0.4555 0.3781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.86804610 -Hartree energ DENC = -78132.02528189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80210522 PAW double counting = 82050.89372919 -81654.43576638 entropy T*S EENTRO = 0.01210709 eigenvalues EBANDS = -5216.91337838 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.08126806 eV energy without entropy = -845.09337515 energy(sigma->0) = -845.08530376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1924078E-03 (-0.6569320E-04) number of electron 560.0000094 magnetization augmentation part 41.7003917 magnetization Broyden mixing: rms(total) = 0.53160E-01 rms(broyden)= 0.53160E-01 rms(prec ) = 0.54262E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3380 6.4665 2.8784 2.5565 2.5565 2.7967 2.4775 1.3516 1.3516 1.4406 1.4406 1.1304 1.1304 1.1364 1.1364 0.9781 0.9781 0.8615 0.8615 0.8539 0.8089 0.7008 0.7008 0.6094 0.6094 0.6848 0.6848 0.0219 0.0784 0.4282 0.4282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.86804610 -Hartree energ DENC = -78131.86323484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80166974 PAW double counting = 82049.28883901 -81652.83103389 entropy T*S EENTRO = 0.01207331 eigenvalues EBANDS = -5217.07499090 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.08146047 eV energy without entropy = -845.09353378 energy(sigma->0) = -845.08548490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 2148 total energy-change (2. order) :-0.1221721E-05 (-0.1321698E-05) number of electron 560.0000094 magnetization augmentation part 41.7003917 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.86804610 -Hartree energ DENC = -78131.82754767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80229349 PAW double counting = 82051.73397879 -81655.27602360 entropy T*S EENTRO = 0.01205166 eigenvalues EBANDS = -5217.11143146 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.08146169 eV energy without entropy = -845.09351335 energy(sigma->0) = -845.08547891 -------------------------------------------------------------------------------------------------------- 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 -90.2090 2 -90.2517 3 -90.0378 4 -90.0050 5 -89.9618 6 -90.2260 7 -90.2369 8 -90.1101 9 -90.2016 10 -89.9143 11 -89.9832 12 -90.2890 13 -90.2154 14 -90.1378 15 -90.3482 16 -90.2310 17 -90.9864 18 -90.0199 19 -90.2375 20 -90.1954 21 -90.2689 22 -90.1443 23 -90.1331 24 -90.3340 25 -90.0039 26 -90.4218 27 -90.1931 28 -91.0499 29 -90.6042 30 -90.3188 31 -90.4763 32 -75.5275 33 -76.1808 34 -76.1250 35 -75.8233 36 -76.5555 37 -75.9985 38 -76.1205 39 -75.6810 40 -76.0921 41 -76.0716 42 -76.0994 43 -75.5590 44 -76.1175 45 -76.0823 46 -76.1225 47 -76.4843 48 -75.5522 49 -75.8934 50 -76.0799 51 -75.9622 52 -76.5366 53 -76.1047 54 -76.1337 55 -75.9927 56 -76.0825 57 -76.1555 58 -76.0830 59 -76.1946 60 -76.0527 61 -76.0155 62 -76.3182 63 -75.5623 64 -76.3679 65 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2.00000 63 -19.6771 2.00000 64 -19.6687 2.00000 65 -19.6501 2.00000 66 -19.6292 2.00000 67 -19.6205 2.00000 68 -19.5199 2.00000 69 -19.3733 2.00000 70 -19.0203 2.00000 71 -11.6202 2.00000 72 -11.1720 2.00000 73 -11.0078 2.00000 74 -10.8796 2.00000 75 -10.8212 2.00000 76 -10.8048 2.00000 77 -10.7901 2.00000 78 -10.7449 2.00000 79 -10.6811 2.00000 80 -10.6431 2.00000 81 -10.3768 2.00000 82 -10.1128 2.00000 83 -10.0532 2.00000 84 -10.0298 2.00000 85 -9.8867 2.00000 86 -9.8386 2.00000 87 -9.8087 2.00000 88 -9.7727 2.00000 89 -9.7512 2.00000 90 -9.6662 2.00000 91 -9.5969 2.00000 92 -9.4446 2.00000 93 -9.2842 2.00000 94 -8.9958 2.00000 95 -8.9820 2.00000 96 -8.8973 2.00000 97 -8.8800 2.00000 98 -8.8079 2.00000 99 -8.7611 2.00000 100 -8.6816 2.00000 101 -8.6669 2.00000 102 -8.6096 2.00000 103 -8.5500 2.00000 104 -8.3350 2.00000 105 -8.2841 2.00000 106 -8.2593 2.00000 107 -8.1425 2.00000 108 -8.1023 2.00000 109 -8.0977 2.00000 110 -8.0721 2.00000 111 -8.0603 2.00000 112 -8.0450 2.00000 113 -7.9941 2.00000 114 -7.9624 2.00000 115 -7.9248 2.00000 116 -7.9190 2.00000 117 -7.9052 2.00000 118 -7.8688 2.00000 119 -7.8491 2.00000 120 -7.8287 2.00000 121 -7.8086 2.00000 122 -7.7195 2.00000 123 -7.7029 2.00000 124 -7.6800 2.00000 125 -7.6660 2.00000 126 -7.6388 2.00000 127 -7.6186 2.00000 128 -7.5742 2.00000 129 -7.5587 2.00000 130 -7.4983 2.00000 131 -7.4656 2.00000 132 -7.4581 2.00000 133 -7.4336 2.00000 134 -7.4089 2.00000 135 -7.3095 2.00000 136 -7.2920 2.00000 137 -7.2170 2.00000 138 -7.0634 2.00000 139 -6.9436 2.00000 140 -6.8400 2.00000 141 -6.6983 2.00000 142 -6.3626 2.00000 143 -6.0002 2.00000 144 -5.8168 2.00000 145 -5.7656 2.00000 146 -5.7356 2.00000 147 -5.6435 2.00000 148 -5.5666 2.00000 149 -5.5286 2.00000 150 -5.4924 2.00000 151 -5.4741 2.00000 152 -5.4605 2.00000 153 -5.4345 2.00000 154 -5.4232 2.00000 155 -5.4123 2.00000 156 -5.3701 2.00000 157 -5.3556 2.00000 158 -5.3169 2.00000 159 -5.2932 2.00000 160 -5.2559 2.00000 161 -5.2414 2.00000 162 -5.2227 2.00000 163 -5.1905 2.00000 164 -5.1878 2.00000 165 -5.1541 2.00000 166 -5.0879 2.00000 167 -5.0844 2.00000 168 -5.0425 2.00000 169 -5.0036 2.00000 170 -4.9766 2.00000 171 -4.9509 2.00000 172 -4.9267 2.00000 173 -4.9120 2.00000 174 -4.9008 2.00000 175 -4.8550 2.00000 176 -4.8478 2.00000 177 -4.8051 2.00000 178 -4.7973 2.00000 179 -4.7606 2.00000 180 -4.7233 2.00000 181 -4.7090 2.00000 182 -4.7000 2.00000 183 -4.6820 2.00000 184 -4.6729 2.00000 185 -4.6292 2.00000 186 -4.6276 2.00000 187 -4.6087 2.00000 188 -4.5948 2.00000 189 -4.5836 2.00000 190 -4.5286 2.00000 191 -4.5198 2.00000 192 -4.5081 2.00000 193 -4.4785 2.00000 194 -4.4279 2.00000 195 -4.4159 2.00000 196 -4.3948 2.00000 197 -4.3908 2.00000 198 -4.3492 2.00000 199 -4.3045 2.00000 200 -4.2817 2.00000 201 -4.2551 2.00000 202 -4.2462 2.00000 203 -4.2145 2.00000 204 -4.2055 2.00000 205 -4.1940 2.00000 206 -4.1800 2.00000 207 -4.1523 2.00000 208 -4.1391 2.00000 209 -4.0975 2.00000 210 -4.0896 2.00000 211 -4.0709 2.00000 212 -4.0177 2.00000 213 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-0.038493 9.19630 3.19497 11.41241 1.216787 -0.319498 -1.870104 6.95325 3.96298 4.55802 -0.065864 0.014094 -0.027428 6.85688 4.25153 12.05343 0.034222 -0.023431 -0.024928 7.36775 0.96360 8.43014 -0.067630 0.020185 0.031425 6.48566 0.99838 15.26506 0.210902 0.078544 0.063240 4.92637 1.82554 7.91693 0.046096 0.011746 0.035683 3.84549 1.44866 15.51882 -0.364789 -0.138741 -0.088507 5.37401 4.77851 2.47698 -0.000061 0.012638 -0.028699 5.70209 5.65574 10.26315 -0.190655 0.088037 -0.374389 8.02405 6.79255 5.89061 -0.035072 0.057011 -0.039289 8.12771 6.99494 13.72951 0.019938 0.065696 -0.152964 6.35244 7.18407 2.51896 0.015348 0.029659 -0.027339 6.29235 8.10836 9.62738 -0.004818 0.092739 -0.102582 8.64195 9.21814 6.59683 0.008758 -0.050897 -0.026181 8.63393 9.53667 13.90826 -0.169247 0.062902 0.092139 9.57290 8.14634 4.28435 0.082860 -0.023544 -0.025689 9.10077 8.08767 11.38626 -0.752902 0.320554 1.752602 7.05564 8.87635 4.48975 -0.081807 0.040781 -0.046512 6.73399 8.84026 12.16533 0.009594 -0.038326 -0.023810 7.53745 6.07474 8.42896 0.000556 -0.016556 -0.051617 6.48520 5.68391 15.35829 0.159859 0.041832 -0.411176 5.04257 6.65376 7.83014 -0.021019 0.017070 -0.092491 4.12364 5.78482 15.86219 -0.461126 0.264402 -0.207484 5.37436 3.41934 16.24084 -0.038172 -0.437088 -0.062677 5.27573 2.62060 13.66800 -0.058831 0.202499 -0.260830 8.07782 7.58653 16.36771 0.151348 0.228625 0.214889 1.18152 3.56648 15.76732 -0.012655 -0.002055 -0.015876 1.69701 6.29454 14.72587 0.010251 0.129115 0.220232 6.51987 4.88002 17.90307 -0.004509 0.234932 0.165171 4.30684 5.98929 18.08943 1.471082 -1.769135 2.112883 0.97890 1.10553 2.51757 -0.000943 -0.025406 -0.009140 1.91994 2.91559 1.70414 -0.003968 -0.024083 0.023921 0.90863 5.97807 2.57133 0.002545 -0.004929 -0.002750 2.02044 7.69333 1.66475 -0.011938 -0.019074 0.040825 5.74587 0.83143 2.53578 0.000629 -0.022820 -0.023902 6.68857 2.58671 1.68167 -0.005890 -0.019489 0.029290 5.74850 5.70069 2.54215 0.009345 0.002390 -0.003280 6.74205 7.43679 1.66582 -0.000580 -0.025431 0.038778 5.98702 2.21747 13.12460 0.009756 -0.049041 0.017722 0.78645 0.14088 14.50121 -0.000008 0.006685 -0.011527 7.49149 8.35357 16.28033 -0.027466 0.082783 0.008155 1.44849 2.62216 15.80277 -0.038541 0.074829 -0.016722 1.15326 5.98196 15.47095 0.098644 -0.041200 0.102360 7.44990 5.15074 17.91353 0.037360 0.070986 -0.306967 4.89778 6.03044 18.94164 -1.460601 0.710328 -2.663692 3.96780 6.30527 17.15642 -0.037601 0.801803 0.359940 ----------------------------------------------------------------------------------- total drift: 0.089017 0.058349 0.037482 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.0814616895 eV energy without entropy= -845.0935133516 energy(sigma->0) = -845.08547891 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.630 0.980 0.497 2.107 4 0.627 0.982 0.503 2.112 5 0.623 0.994 0.528 2.145 6 0.619 0.975 0.509 2.103 7 0.605 0.925 0.470 2.000 8 0.620 0.983 0.518 2.121 9 0.619 0.979 0.513 2.111 10 0.625 0.979 0.502 2.106 11 0.627 0.983 0.505 2.114 12 0.620 0.982 0.516 2.118 13 0.619 0.975 0.509 2.102 14 0.624 0.988 0.518 2.130 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.124 17 0.619 0.944 0.469 2.031 18 0.629 0.982 0.501 2.111 19 0.623 0.987 0.519 2.129 20 0.617 0.981 0.520 2.118 21 0.637 1.034 0.560 2.231 22 0.619 0.989 0.526 2.134 23 0.621 0.989 0.524 2.134 24 0.621 0.954 0.479 2.055 25 0.629 0.982 0.500 2.111 26 0.615 0.965 0.501 2.081 27 0.617 0.981 0.518 2.116 28 0.599 0.892 0.432 1.924 29 0.623 0.954 0.472 2.049 30 0.625 0.978 0.499 2.102 31 0.595 0.883 0.437 1.914 32 1.239 2.974 0.009 4.222 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 35 1.236 2.979 0.006 4.220 36 1.238 2.975 0.010 4.223 37 1.234 2.999 0.006 4.238 38 1.232 2.995 0.005 4.233 39 1.237 3.005 0.006 4.248 40 1.235 2.990 0.006 4.231 41 1.234 2.974 0.005 4.214 42 1.234 2.992 0.005 4.231 43 1.237 3.004 0.006 4.246 44 1.235 2.991 0.006 4.232 45 1.239 2.967 0.010 4.215 46 1.230 3.004 0.005 4.239 47 1.236 2.959 0.006 4.200 48 1.239 2.973 0.009 4.221 49 1.232 3.000 0.005 4.237 50 1.235 2.987 0.006 4.228 51 1.235 2.992 0.006 4.233 52 1.238 2.974 0.010 4.223 53 1.233 3.003 0.005 4.241 54 1.233 2.992 0.005 4.231 55 1.241 2.988 0.007 4.235 56 1.235 2.991 0.006 4.231 57 1.232 3.000 0.005 4.237 58 1.234 2.993 0.005 4.231 59 1.233 2.992 0.005 4.231 60 1.236 2.988 0.006 4.230 61 1.233 3.000 0.005 4.239 62 1.241 2.951 0.006 4.198 63 1.240 2.973 0.009 4.222 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.991 0.007 4.240 67 1.239 2.976 0.010 4.224 68 1.236 2.988 0.006 4.230 69 1.233 3.001 0.005 4.239 70 1.241 2.998 0.007 4.246 71 1.230 3.006 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.232 2.996 0.005 4.234 74 1.237 2.995 0.006 4.239 75 1.232 3.004 0.005 4.241 76 1.241 2.949 0.007 4.196 77 1.231 3.005 0.005 4.241 78 1.243 2.972 0.007 4.222 79 1.239 2.974 0.009 4.223 80 1.234 3.000 0.006 4.240 81 1.235 2.994 0.006 4.234 82 1.229 2.971 0.004 4.204 83 1.239 2.975 0.010 4.224 84 1.234 2.998 0.006 4.238 85 1.232 2.999 0.005 4.236 86 1.234 2.945 0.005 4.183 87 1.229 3.009 0.004 4.242 88 1.238 2.959 0.006 4.202 89 1.233 2.995 0.005 4.233 90 1.229 2.978 0.004 4.211 91 1.231 3.007 0.005 4.244 92 1.240 2.994 0.006 4.239 93 1.231 3.007 0.005 4.242 94 1.235 2.971 0.005 4.212 95 1.229 3.005 0.005 4.239 96 1.244 2.988 0.010 4.242 97 1.243 2.962 0.011 4.217 98 1.245 2.955 0.011 4.211 99 1.241 2.965 0.010 4.216 100 1.243 2.956 0.010 4.209 101 1.227 2.945 0.007 4.179 102 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 0.144 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.153 0.006 0.000 0.160 113 0.147 0.006 0.000 0.153 114 0.150 0.006 0.000 0.156 115 0.153 0.006 0.000 0.159 116 0.127 0.004 0.000 0.132 117 0.120 0.006 0.000 0.126 -------------------------------------------------- tot 108.01 239.27 16.07 363.35 total amount of memory used by VASP MPI-rank0 426141. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12075. 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): 1075.880 User time (sec): 851.249 System time (sec): 224.631 Elapsed time (sec): 1076.552 Maximum memory used (kb): 952252. Average memory used (kb): N/A Minor page faults: 350504 Major page faults: 0 Voluntary context switches: 27898