iterations/neb0_image05_iter48_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 11:56:39 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 0.302 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63 6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.343 0.347 0.536- 39 1.63 43 1.64 35 1.66 41 1.66 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 0.332 0.590 0.617- 39 1.61 94 1.63 99 1.64 51 1.64 11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63 13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.344 0.839 0.539- 51 1.62 57 1.62 55 1.63 59 1.63 15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.812 0.124 0.617- 66 1.64 47 1.65 76 1.65 86 1.66 18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.597 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.836 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.815 0.657 0.652- 92 1.63 97 1.65 82 1.67 62 1.69 25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.839 0.857 0.545- 90 1.64 82 1.65 88 1.68 86 1.72 29 0.964 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.539 0.222 0.650- 95 1.61 78 1.63 96 1.66 76 1.68 31 0.566 0.515 0.707- 95 1.65 92 1.68 100 1.70 94 1.76 101 2.03 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 0.186 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 0.357 0.436 0.595- 10 1.61 7 1.63 40 0.462 0.310 0.184- 6 1.63 18 1.63 41 0.446 0.376 0.481- 19 1.62 7 1.66 42 0.220 0.437 0.194- 6 1.63 4 1.63 43 0.196 0.407 0.514- 5 1.59 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 1.63 46 0.011 0.146 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.659- 17 1.65 29 1.67 48 0.048 0.522 0.110- 104 1.00 4 1.61 49 0.068 0.528 0.431- 5 1.63 8 1.63 50 0.306 0.744 0.268- 9 1.63 13 1.63 51 0.382 0.689 0.564- 14 1.62 10 1.64 52 0.163 0.764 0.107- 105 0.97 11 1.67 53 0.141 0.780 0.412- 12 1.62 8 1.62 54 0.419 0.994 0.268- 2 1.63 13 1.63 55 0.375 0.945 0.591- 3 1.62 14 1.63 56 0.474 0.811 0.186- 13 1.63 25 1.63 57 0.437 0.872 0.484- 14 1.62 26 1.62 58 0.231 0.936 0.192- 13 1.62 11 1.63 59 0.185 0.863 0.520- 14 1.63 12 1.63 60 0.274 0.579 0.358- 8 1.63 9 1.63 61 0.026 0.644 0.327- 23 1.62 8 1.62 62 0.922 0.538 0.679- 29 1.67 24 1.69 63 0.555 0.989 0.105- 106 1.00 25 1.61 64 0.573 0.082 0.442- 26 1.62 15 1.63 65 0.815 0.196 0.256- 16 1.62 20 1.62 66 0.784 0.201 0.556- 17 1.64 21 1.64 67 0.648 0.238 0.108- 107 0.97 18 1.67 68 0.656 0.326 0.410- 15 1.63 19 1.63 69 0.876 0.446 0.284- 23 1.62 20 1.62 70 0.921 0.429 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 1.60 19 1.63 75 0.756 0.099 0.360- 15 1.62 16 1.62 76 0.666 0.106 0.652- 17 1.65 30 1.68 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.392 0.148 0.662- 30 1.63 3 1.64 79 0.552 0.490 0.106- 108 1.00 18 1.61 80 0.585 0.580 0.438- 19 1.62 22 1.62 81 0.823 0.697 0.251- 23 1.62 27 1.63 82 0.835 0.718 0.586- 28 1.65 24 1.67 83 0.652 0.737 0.108- 109 0.97 25 1.66 84 0.646 0.832 0.411- 26 1.62 22 1.62 85 0.887 0.946 0.282- 16 1.62 27 1.63 86 0.883 0.979 0.594- 17 1.66 28 1.72 87 0.982 0.836 0.183- 27 1.62 11 1.62 88 0.934 0.830 0.486- 12 1.63 28 1.68 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 0.584 0.656- 24 1.63 31 1.68 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.422 0.595 0.676- 10 1.63 31 1.76 95 0.549 0.350 0.694- 30 1.61 31 1.65 96 0.541 0.271 0.582- 110 0.98 30 1.66 97 0.831 0.781 0.700- 112 0.97 24 1.65 98 0.121 0.366 0.673- 113 0.98 29 1.62 99 0.178 0.648 0.631- 114 0.97 10 1.64 100 0.669 0.508 0.766- 115 0.97 31 1.70 101 0.445 0.586 0.771- 116 0.96 117 1.02 31 2.03 102 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 0.226 0.560- 96 0.98 111 0.081 0.015 0.619- 45 0.98 112 0.769 0.858 0.695- 97 0.97 113 0.148 0.270 0.674- 98 0.98 114 0.121 0.613 0.661- 99 0.97 115 0.765 0.531 0.761- 100 0.97 116 0.495 0.633 0.800- 101 0.96 117 0.410 0.651 0.740- 101 1.02 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 0.302261340 0.087799890 0.608922370 0.097837850 0.396884080 0.149675610 0.090833690 0.381338180 0.462566510 0.348877110 0.370226080 0.228628800 0.343399640 0.346867660 0.536022350 0.126263950 0.630565070 0.381973250 0.377020630 0.623635060 0.306661370 0.332494050 0.589966750 0.617320000 0.110924510 0.895398760 0.146582620 0.085695800 0.875370290 0.463563250 0.357028540 0.871129810 0.228494140 0.344197630 0.838789380 0.539242290 0.622203930 0.172576020 0.386729050 0.866874770 0.098288940 0.308200490 0.811926150 0.123606440 0.617233750 0.594074430 0.368386390 0.148537670 0.597427490 0.424065810 0.460984870 0.844310140 0.346934370 0.229486500 0.835965060 0.353675340 0.535967500 0.629582630 0.678201850 0.385145050 0.873272220 0.604005720 0.305074550 0.815182220 0.657232930 0.651854870 0.601381020 0.868912000 0.147600060 0.587447680 0.924258020 0.463225340 0.854407730 0.849685990 0.226434890 0.838744970 0.856536370 0.544854150 0.964444650 0.387219740 0.650697130 0.538928020 0.222131520 0.650153930 0.566450440 0.515263520 0.706708610 0.068880470 0.016597420 0.103352750 0.078795040 0.030116140 0.438489050 0.298766660 0.242137380 0.268415090 0.301549770 0.186347250 0.552229060 0.151710360 0.270056660 0.107601940 0.153480100 0.277950270 0.414990090 0.415466680 0.490956790 0.267892510 0.356717740 0.435603650 0.594549360 0.462478430 0.310303500 0.184092420 0.445737650 0.376314110 0.480661710 0.220011690 0.436887430 0.194407420 0.195948320 0.406767440 0.513554570 0.264636230 0.071637870 0.356300840 0.150580150 0.071738010 0.637038400 0.011309780 0.146078830 0.336132900 0.896014440 0.231266830 0.658630400 0.048084850 0.521716000 0.109715960 0.068196260 0.528471950 0.431273550 0.305619540 0.743536570 0.268238630 0.381981160 0.688983350 0.564420300 0.163098530 0.763997970 0.106660480 0.141341520 0.779670260 0.412131620 0.419051070 0.993628100 0.268306190 0.374967710 0.944605030 0.591430710 0.473896150 0.810783380 0.185600020 0.437137360 0.871621810 0.483644420 0.230817350 0.936363140 0.192178080 0.185022210 0.862548500 0.519543710 0.274380060 0.578750610 0.358428320 0.026026410 0.643688400 0.326992240 0.922200340 0.537803800 0.679464920 0.555269620 0.989196100 0.104521440 0.572846940 0.081643320 0.441507980 0.814734990 0.196299270 0.256496980 0.783536660 0.201009220 0.556179840 0.647796590 0.238209030 0.108284560 0.656113790 0.326076100 0.410219240 0.876381810 0.446273250 0.283566260 0.920917260 0.429038710 0.585863290 0.972420920 0.330706880 0.185903040 0.943760340 0.327880310 0.487133410 0.713569880 0.406696550 0.194557140 0.703749600 0.436459710 0.514363980 0.756106810 0.098888730 0.359836870 0.666226170 0.105919330 0.652453020 0.505562790 0.187344010 0.337930610 0.392373390 0.148256660 0.662468080 0.551502030 0.490389150 0.105728730 0.585170850 0.580413760 0.438077880 0.823459700 0.697077910 0.251438030 0.834824340 0.718453610 0.585874720 0.651912480 0.737256710 0.107520710 0.645745510 0.832111690 0.410940420 0.886870190 0.946000990 0.281582690 0.883264250 0.979210060 0.594423370 0.982408670 0.836009010 0.182875660 0.933956330 0.829988440 0.486017190 0.724076780 0.910925840 0.191642820 0.690799700 0.906952900 0.519172850 0.773522520 0.623413830 0.359786520 0.665615830 0.583795090 0.655702520 0.517488120 0.682834440 0.334225970 0.421652930 0.595335330 0.676263300 0.549324180 0.349921340 0.693571220 0.540697020 0.270637190 0.582408750 0.831329210 0.780891170 0.699562190 0.120666430 0.366431450 0.673000090 0.177934720 0.648070200 0.630664240 0.669009250 0.508339210 0.765523310 0.444786720 0.586285120 0.770608540 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 0.614283830 0.226488330 0.560260080 0.080728550 0.014748030 0.618942310 0.769246710 0.858229900 0.694919270 0.148356380 0.269898260 0.674333410 0.120953440 0.612774880 0.661354760 0.765291880 0.530691210 0.760914800 0.495473970 0.633288780 0.800096280 0.410243740 0.651203590 0.739735550 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 0.30226134 0.08779989 0.60892237 0.09783785 0.39688408 0.14967561 0.09083369 0.38133818 0.46256651 0.34887711 0.37022608 0.22862880 0.34339964 0.34686766 0.53602235 0.12626395 0.63056507 0.38197325 0.37702063 0.62363506 0.30666137 0.33249405 0.58996675 0.61732000 0.11092451 0.89539876 0.14658262 0.08569580 0.87537029 0.46356325 0.35702854 0.87112981 0.22849414 0.34419763 0.83878938 0.53924229 0.62220393 0.17257602 0.38672905 0.86687477 0.09828894 0.30820049 0.81192615 0.12360644 0.61723375 0.59407443 0.36838639 0.14853767 0.59742749 0.42406581 0.46098487 0.84431014 0.34693437 0.22948650 0.83596506 0.35367534 0.53596750 0.62958263 0.67820185 0.38514505 0.87327222 0.60400572 0.30507455 0.81518222 0.65723293 0.65185487 0.60138102 0.86891200 0.14760006 0.58744768 0.92425802 0.46322534 0.85440773 0.84968599 0.22643489 0.83874497 0.85653637 0.54485415 0.96444465 0.38721974 0.65069713 0.53892802 0.22213152 0.65015393 0.56645044 0.51526352 0.70670861 0.06888047 0.01659742 0.10335275 0.07879504 0.03011614 0.43848905 0.29876666 0.24213738 0.26841509 0.30154977 0.18634725 0.55222906 0.15171036 0.27005666 0.10760194 0.15348010 0.27795027 0.41499009 0.41546668 0.49095679 0.26789251 0.35671774 0.43560365 0.59454936 0.46247843 0.31030350 0.18409242 0.44573765 0.37631411 0.48066171 0.22001169 0.43688743 0.19440742 0.19594832 0.40676744 0.51355457 0.26463623 0.07163787 0.35630084 0.15058015 0.07173801 0.63703840 0.01130978 0.14607883 0.33613290 0.89601444 0.23126683 0.65863040 0.04808485 0.52171600 0.10971596 0.06819626 0.52847195 0.43127355 0.30561954 0.74353657 0.26823863 0.38198116 0.68898335 0.56442030 0.16309853 0.76399797 0.10666048 0.14134152 0.77967026 0.41213162 0.41905107 0.99362810 0.26830619 0.37496771 0.94460503 0.59143071 0.47389615 0.81078338 0.18560002 0.43713736 0.87162181 0.48364442 0.23081735 0.93636314 0.19217808 0.18502221 0.86254850 0.51954371 0.27438006 0.57875061 0.35842832 0.02602641 0.64368840 0.32699224 0.92220034 0.53780380 0.67946492 0.55526962 0.98919610 0.10452144 0.57284694 0.08164332 0.44150798 0.81473499 0.19629927 0.25649698 0.78353666 0.20100922 0.55617984 0.64779659 0.23820903 0.10828456 0.65611379 0.32607610 0.41021924 0.87638181 0.44627325 0.28356626 0.92091726 0.42903871 0.58586329 0.97242092 0.33070688 0.18590304 0.94376034 0.32788031 0.48713341 0.71356988 0.40669655 0.19455714 0.70374960 0.43645971 0.51436398 0.75610681 0.09888873 0.35983687 0.66622617 0.10591933 0.65245302 0.50556279 0.18734401 0.33793061 0.39237339 0.14825666 0.66246808 0.55150203 0.49038915 0.10572873 0.58517085 0.58041376 0.43807788 0.82345970 0.69707791 0.25143803 0.83482434 0.71845361 0.58587472 0.65191248 0.73725671 0.10752071 0.64574551 0.83211169 0.41094042 0.88687019 0.94600099 0.28158269 0.88326425 0.97921006 0.59442337 0.98240867 0.83600901 0.18287566 0.93395633 0.82998844 0.48601719 0.72407678 0.91092584 0.19164282 0.69079970 0.90695290 0.51917285 0.77352252 0.62341383 0.35978652 0.66561583 0.58379509 0.65570252 0.51748812 0.68283444 0.33422597 0.42165293 0.59533533 0.67626330 0.54932418 0.34992134 0.69357122 0.54069702 0.27063719 0.58240875 0.83132921 0.78089117 0.69956219 0.12066643 0.36643145 0.67300009 0.17793472 0.64807020 0.63066424 0.66900925 0.50833921 0.76552331 0.44478672 0.58628512 0.77060854 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 0.61428383 0.22648833 0.56026008 0.08072855 0.01474803 0.61894231 0.76924671 0.85822990 0.69491927 0.14835638 0.26989826 0.67433341 0.12095344 0.61277488 0.66135476 0.76529188 0.53069121 0.76091480 0.49547397 0.63328878 0.80009628 0.41024374 0.65120359 0.73973555 position of ions in cartesian coordinates (Angst): 1.22250913 1.26131072 9.04343871 3.61638795 1.20185624 7.19583206 2.94533122 0.85555022 14.26563843 0.95336332 3.86736548 3.50655229 0.88511254 3.71588125 10.83686017 3.39957020 3.60760140 5.35624237 3.34619598 3.37998948 12.55776009 1.23035633 6.14442782 8.94874707 3.67380967 6.07689959 7.18436444 3.23992842 5.74882480 14.46237542 1.08088392 8.72505205 3.43409071 0.83504730 8.52988822 10.86021148 3.47900034 8.48856763 5.35308759 3.35397185 8.17343213 12.63319581 6.06295420 1.68163596 9.06016443 8.44710516 0.95775888 7.22042246 7.91166822 1.20446071 14.46035478 5.78885135 3.58967487 3.47989300 5.82152464 4.13223295 10.79980602 8.22722818 3.38063952 5.37633629 8.14591105 3.44632569 12.55647508 6.13485461 6.60861585 9.02305498 8.50944396 5.88562502 7.14718893 7.94339641 6.40428798 15.27144730 5.86004910 8.46695658 3.45792697 5.72427818 9.00626591 10.85229503 8.32562233 8.27961219 5.30484414 8.17299939 8.34636448 12.76466867 9.39785729 3.77319306 15.24432414 5.25148708 2.16452061 15.23159822 5.51967435 5.02089262 16.55654317 0.67119334 0.16173057 2.42131515 0.76780408 0.29346131 10.27278115 2.91127794 2.35946411 6.28834284 2.93839745 1.81582724 12.93744570 1.47831430 2.63151851 2.52086382 1.49555921 2.70843637 9.72225503 4.04844028 4.78404007 6.27610000 3.47597181 4.24466136 13.92891215 4.50653782 3.02369660 4.31285831 4.34341030 3.66692511 11.26078873 2.14386431 4.25717092 4.55451483 1.90938313 3.96367210 12.03139213 2.57870011 0.69806233 8.34730206 1.46730117 0.69903813 14.92433178 0.11020612 1.42343886 7.87481402 8.73105143 2.25353800 15.43018225 0.46855417 5.08376765 2.57039040 0.66452618 5.14959979 10.10373872 2.97805460 7.24525827 6.28420879 3.72214666 6.71367424 13.22305817 1.58928427 7.44464070 2.49880759 1.37727700 7.59735651 9.65528771 4.08336772 9.68223017 6.28579156 3.65380536 9.20453369 13.85584942 4.61779573 7.90053271 4.34817788 4.25960632 8.49336184 11.33066671 2.24915812 9.12422207 4.50228656 1.80291562 8.40494860 12.17170378 2.67364711 5.63953114 8.39714398 0.25360967 6.27230575 7.66066956 8.98621522 5.24053232 15.91828672 5.41072486 9.63904334 2.44869485 5.58200389 0.79555864 10.34350767 7.93903846 1.91280290 6.00912917 7.63503195 1.95869816 13.03000331 6.31233727 2.32118502 2.53685602 6.39338273 3.17738986 9.61048508 8.53974480 4.34862936 6.64329960 8.97371247 4.18069048 13.72541768 9.47558062 3.22251366 4.35527693 9.19630276 3.19497066 11.41240565 6.95325325 3.96298133 4.55802242 6.85756130 4.25300308 12.05035473 7.36774671 0.96360343 8.43014304 6.49192099 1.03211185 15.28546057 4.92636561 1.82553998 7.91693019 3.82341187 1.44466034 15.52009019 5.37401226 4.77850880 2.47697885 5.70209202 5.65573741 10.26314839 8.02405482 6.79255022 5.89060971 8.13479551 7.00084188 13.72568546 6.35244382 7.18406530 2.51896079 6.29235089 8.10836258 9.62738066 8.64194693 9.21813637 6.59682915 8.60680950 9.54173617 13.92596050 9.57290445 8.14633932 4.28435244 9.10076935 8.08767296 11.38625520 7.05563585 8.87635288 4.48974666 6.73137333 8.83763928 12.16301539 7.53745096 6.07474385 8.42896346 6.48597364 5.68868617 15.36158881 5.04256984 6.65375729 7.83013907 4.10872108 5.80113796 15.84328019 5.35279059 3.40974551 16.24876460 5.26872479 2.63717538 13.64448582 8.10073785 7.60925345 16.38911913 1.17581231 3.57062531 15.76683075 1.73385285 6.31500341 14.77500000 6.51904021 4.95341993 17.93443514 4.33414413 5.71294982 18.05357028 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 5.98577821 2.20697476 13.12559387 0.78664482 0.14370952 14.50038238 7.49578610 8.36286678 16.28034628 1.44563204 2.62997501 15.79806734 1.17860902 5.97107452 15.49400768 7.45724897 5.17122497 17.82646844 4.82805692 6.17096852 18.74439962 3.99754628 6.34553617 17.33028775 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426137. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12071. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 1363 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2901 total energy-change (2. order) : 0.4228304E+04 (-0.2387635E+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 = 46136.82617268 -Hartree energ DENC = -76243.61486522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.36351007 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01279157 eigenvalues EBANDS = -1938.34337034 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.30415516 eV energy without entropy = 4228.29136359 energy(sigma->0) = 4228.29989131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4656512E+04 (-0.4560969E+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 = 46136.82617268 -Hartree energ DENC = -76243.61486522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.36351007 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01831882 eigenvalues EBANDS = -6594.86092277 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.20787002 eV energy without entropy = -428.22618884 energy(sigma->0) = -428.21397629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5139943E+03 (-0.5117285E+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 = 46136.82617268 -Hartree energ DENC = -76243.61486522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.36351007 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01524747 eigenvalues EBANDS = -7108.85212642 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.20214502 eV energy without entropy = -942.21739249 energy(sigma->0) = -942.20722751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.1231056E+02 (-0.1226398E+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 = 46136.82617268 -Hartree energ DENC = -76243.61486522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.36351007 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01488484 eigenvalues EBANDS = -7121.16232040 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.51270163 eV energy without entropy = -954.52758647 energy(sigma->0) = -954.51766324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4050699E+00 (-0.4045179E+00) number of electron 560.0000036 magnetization augmentation part 51.8929169 magnetization Broyden mixing: rms(total) = 0.81121E+01 rms(broyden)= 0.81066E+01 rms(prec ) = 0.84243E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -76243.61486522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.36351007 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01477963 eigenvalues EBANDS = -7121.56728512 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.91777156 eV energy without entropy = -954.93255119 energy(sigma->0) = -954.92269810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080334E+03 (-0.4698322E+02) number of electron 560.0000029 magnetization augmentation part 42.2578342 magnetization Broyden mixing: rms(total) = 0.37476E+01 rms(broyden)= 0.37453E+01 rms(prec ) = 0.37809E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1344 1.1344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -77558.89901361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.12266739 PAW double counting = 45834.68602651 -45438.01930515 entropy T*S EENTRO = 0.01263532 eigenvalues EBANDS = -5758.33077317 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.88441904 eV energy without entropy = -846.89705435 energy(sigma->0) = -846.88863081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4984826E+00 (-0.1457971E+01) number of electron 560.0000028 magnetization augmentation part 41.5684198 magnetization Broyden mixing: rms(total) = 0.14562E+01 rms(broyden)= 0.14560E+01 rms(prec ) = 0.14851E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2768 1.2768 1.2768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -77778.38923798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.25493196 PAW double counting = 65368.32727817 -64971.33525176 entropy T*S EENTRO = 0.01321795 eigenvalues EBANDS = -5549.80021845 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38593644 eV energy without entropy = -846.39915440 energy(sigma->0) = -846.39034243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3807590E+00 (-0.9846100E-01) number of electron 560.0000029 magnetization augmentation part 41.7849585 magnetization Broyden mixing: rms(total) = 0.59617E+00 rms(broyden)= 0.59615E+00 rms(prec ) = 0.61491E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5574 1.0846 1.0846 2.5031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -77886.25264604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.17289893 PAW double counting = 75260.32810430 -74863.37466294 entropy T*S EENTRO = 0.02381776 eigenvalues EBANDS = -5445.44603316 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.00517747 eV energy without entropy = -846.02899523 energy(sigma->0) = -846.01311673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.9785815E-01 (-0.4413022E-01) number of electron 560.0000030 magnetization augmentation part 41.7088132 magnetization Broyden mixing: rms(total) = 0.98895E-01 rms(broyden)= 0.98741E-01 rms(prec ) = 0.11381E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4366 2.5102 1.2048 0.9666 1.0649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78027.27861614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.11742956 PAW double counting = 83126.28360192 -82729.88979123 entropy T*S EENTRO = 0.05534912 eigenvalues EBANDS = -5309.73863622 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.90731933 eV energy without entropy = -845.96266844 energy(sigma->0) = -845.92576903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3345 total energy-change (2. order) : 0.7444728E-02 (-0.9003336E-02) number of electron 560.0000028 magnetization augmentation part 41.6749065 magnetization Broyden mixing: rms(total) = 0.80007E-01 rms(broyden)= 0.79687E-01 rms(prec ) = 0.94059E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3453 2.5340 1.6295 1.0349 1.0349 0.4931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78051.69466693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55413122 PAW double counting = 82753.17428432 -82356.74860925 entropy T*S EENTRO = 0.05762351 eigenvalues EBANDS = -5285.78598114 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.89987460 eV energy without entropy = -845.95749811 energy(sigma->0) = -845.91908243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3417 total energy-change (2. order) : 0.1085802E-01 (-0.2058066E-02) number of electron 560.0000027 magnetization augmentation part 41.6746694 magnetization Broyden mixing: rms(total) = 0.91078E-01 rms(broyden)= 0.90506E-01 rms(prec ) = 0.10485E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1614 2.5341 1.6881 1.0355 1.0355 0.4764 0.1992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78070.25608824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76851992 PAW double counting = 82507.02293879 -82110.52914712 entropy T*S EENTRO = 0.08336348 eigenvalues EBANDS = -5267.52194708 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.88901658 eV energy without entropy = -845.97238006 energy(sigma->0) = -845.91680441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1002157E-01 (-0.1175433E-02) number of electron 560.0000028 magnetization augmentation part 41.6765211 magnetization Broyden mixing: rms(total) = 0.50854E-01 rms(broyden)= 0.50554E-01 rms(prec ) = 0.67291E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1007 2.5399 1.8188 1.0368 1.0368 0.5051 0.5051 0.2627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78072.56897008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79525539 PAW double counting = 82450.92590446 -82054.41601498 entropy T*S EENTRO = 0.08988962 eigenvalues EBANDS = -5265.24840308 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.87899500 eV energy without entropy = -845.96888463 energy(sigma->0) = -845.90895821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3507 total energy-change (2. order) : 0.9732636E-02 (-0.3321439E-03) number of electron 560.0000027 magnetization augmentation part 41.6765883 magnetization Broyden mixing: rms(total) = 0.53695E-01 rms(broyden)= 0.53647E-01 rms(prec ) = 0.73515E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9745 2.5387 1.8141 1.0369 1.0369 0.4686 0.4686 0.3158 0.1162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78077.68432112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83190286 PAW double counting = 82390.24691051 -81993.71610623 entropy T*S EENTRO = 0.11019597 eigenvalues EBANDS = -5260.20118803 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.86926237 eV energy without entropy = -845.97945834 energy(sigma->0) = -845.90599436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2912837E-02 (-0.2631915E-03) number of electron 560.0000027 magnetization augmentation part 41.6766041 magnetization Broyden mixing: rms(total) = 0.51571E-01 rms(broyden)= 0.51569E-01 rms(prec ) = 0.71254E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0088 2.5445 1.8568 1.0382 1.0382 0.6731 0.6731 0.5160 0.5213 0.2181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78077.79991292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83488250 PAW double counting = 82387.13881625 -81990.60816682 entropy T*S EENTRO = 0.10448100 eigenvalues EBANDS = -5260.08561889 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.87217520 eV energy without entropy = -845.97665621 energy(sigma->0) = -845.90700221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3930 total energy-change (2. order) :-0.2182911E-02 (-0.1482360E-03) number of electron 560.0000028 magnetization augmentation part 41.6770581 magnetization Broyden mixing: rms(total) = 0.48651E-01 rms(broyden)= 0.48641E-01 rms(prec ) = 0.66011E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1344 2.5583 1.3040 1.9683 1.0172 1.0172 1.0369 1.0369 0.5920 0.5920 0.2213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78078.86115702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84619469 PAW double counting = 82375.18247004 -81978.64653875 entropy T*S EENTRO = 0.09588313 eigenvalues EBANDS = -5259.03455387 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.87435812 eV energy without entropy = -845.97024125 energy(sigma->0) = -845.90631916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 4443 total energy-change (2. order) :-0.4955365E-02 (-0.5110927E-03) number of electron 560.0000028 magnetization augmentation part 41.6795278 magnetization Broyden mixing: rms(total) = 0.43888E-01 rms(broyden)= 0.43762E-01 rms(prec ) = 0.53471E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2145 1.7036 2.6221 2.2507 1.1513 1.1513 1.0419 1.0419 0.7635 0.7635 0.6488 0.2212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78092.07469696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93197734 PAW double counting = 82261.56705502 -81864.98257372 entropy T*S EENTRO = 0.06951378 eigenvalues EBANDS = -5245.93393262 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.87931348 eV energy without entropy = -845.94882726 energy(sigma->0) = -845.90248474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 4218 total energy-change (2. order) :-0.2275740E-01 (-0.2382161E-02) number of electron 560.0000029 magnetization augmentation part 41.6799000 magnetization Broyden mixing: rms(total) = 0.73757E-01 rms(broyden)= 0.73710E-01 rms(prec ) = 0.81635E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1207 1.7281 2.6232 2.2493 1.1524 1.1524 1.0426 1.0426 0.7612 0.7612 0.6469 0.2212 0.0676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78107.79597735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01466214 PAW double counting = 82171.39541097 -81774.77280106 entropy T*S EENTRO = 0.05882047 eigenvalues EBANDS = -5230.34552970 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.90207088 eV energy without entropy = -845.96089134 energy(sigma->0) = -845.92167770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.6117494E-02 (-0.4698476E-02) number of electron 560.0000029 magnetization augmentation part 41.6811225 magnetization Broyden mixing: rms(total) = 0.94433E-01 rms(broyden)= 0.94422E-01 rms(prec ) = 0.10262E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0476 1.7138 2.6269 2.2185 1.1500 1.1500 1.0378 1.0378 0.7581 0.7581 0.6410 0.2210 0.2135 0.0918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78108.04100039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01533670 PAW double counting = 82171.14326220 -81774.52082506 entropy T*S EENTRO = 0.05683937 eigenvalues EBANDS = -5230.10514487 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.90818837 eV energy without entropy = -845.96502775 energy(sigma->0) = -845.92713483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) :-0.2283535E-03 (-0.1241941E-03) number of electron 560.0000029 magnetization augmentation part 41.6817278 magnetization Broyden mixing: rms(total) = 0.98294E-01 rms(broyden)= 0.98293E-01 rms(prec ) = 0.10641E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0442 1.7557 2.6312 2.2422 1.1925 1.1925 1.0436 1.0436 0.7718 0.7718 0.6535 0.2212 0.4247 0.4247 0.2505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78108.10011394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01317216 PAW double counting = 82178.60484292 -81781.98174425 entropy T*S EENTRO = 0.05777151 eigenvalues EBANDS = -5230.04568879 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.90841672 eV energy without entropy = -845.96618824 energy(sigma->0) = -845.92767390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 4560 total energy-change (2. order) :-0.1563687E-01 (-0.4386208E-03) number of electron 560.0000029 magnetization augmentation part 41.6818044 magnetization Broyden mixing: rms(total) = 0.11534E+00 rms(broyden)= 0.11534E+00 rms(prec ) = 0.12426E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0349 2.6342 2.2889 1.7404 1.1770 1.1770 1.0484 1.0484 0.7804 0.7804 0.6578 0.5033 0.5033 0.4811 0.4811 0.2212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78111.63548308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02300711 PAW double counting = 82181.86993274 -81785.23973995 entropy T*S EENTRO = 0.05474521 eigenvalues EBANDS = -5226.53985930 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92405359 eV energy without entropy = -845.97879881 energy(sigma->0) = -845.94230200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) :-0.2297467E-01 (-0.2262819E-02) number of electron 560.0000029 magnetization augmentation part 41.6850576 magnetization Broyden mixing: rms(total) = 0.14817E+00 rms(broyden)= 0.14817E+00 rms(prec ) = 0.15860E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0134 1.7548 2.6252 2.2942 0.8463 1.1495 1.1495 1.0491 1.0491 0.7920 0.7920 0.6537 0.5585 0.5585 0.4059 0.2212 0.3148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78113.75994732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02471177 PAW double counting = 82209.35851369 -81812.72499831 entropy T*S EENTRO = 0.05431044 eigenvalues EBANDS = -5224.44296221 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.94702826 eV energy without entropy = -846.00133870 energy(sigma->0) = -845.96513174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) : 0.7018682E-03 (-0.4796058E-03) number of electron 560.0000029 magnetization augmentation part 41.6836819 magnetization Broyden mixing: rms(total) = 0.15258E+00 rms(broyden)= 0.15258E+00 rms(prec ) = 0.16301E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0012 1.7620 2.6190 2.3069 1.0079 1.1325 1.1325 1.0466 1.0466 0.8071 0.8071 0.6721 0.6721 0.6473 0.2212 0.4231 0.4366 0.2799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78113.72124189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02362917 PAW double counting = 82207.68018750 -81811.04589039 entropy T*S EENTRO = 0.05385815 eigenvalues EBANDS = -5224.48021261 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.94632639 eV energy without entropy = -846.00018454 energy(sigma->0) = -845.96427911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3658962E-02 (-0.2539631E-04) number of electron 560.0000029 magnetization augmentation part 41.6829322 magnetization Broyden mixing: rms(total) = 0.14874E+00 rms(broyden)= 0.14874E+00 rms(prec ) = 0.15899E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0158 1.7439 2.6280 2.2985 0.9164 0.8112 0.8112 1.1595 1.1595 1.0465 1.0465 0.8108 0.8108 0.6735 0.6735 0.6322 0.4643 0.2212 0.3768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78113.47976805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02527246 PAW double counting = 82202.99171839 -81806.36044694 entropy T*S EENTRO = 0.05373538 eigenvalues EBANDS = -5224.71652234 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.94266743 eV energy without entropy = -845.99640281 energy(sigma->0) = -845.96057923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3309 total energy-change (2. order) :-0.2836470E-01 (-0.1312973E-02) number of electron 560.0000029 magnetization augmentation part 41.6847486 magnetization Broyden mixing: rms(total) = 0.17850E+00 rms(broyden)= 0.17849E+00 rms(prec ) = 0.19018E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0011 1.7285 2.6296 2.2970 0.8795 0.8795 0.7730 0.7730 1.1448 1.1448 1.0477 1.0477 0.8201 0.8201 0.6706 0.6706 0.6274 0.2212 0.4746 0.3713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78115.22519363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02648120 PAW double counting = 82236.47789349 -81839.82366219 entropy T*S EENTRO = 0.05734798 eigenvalues EBANDS = -5223.02724264 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.97103213 eV energy without entropy = -846.02838010 energy(sigma->0) = -845.99014812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.9019739E-02 (-0.2112913E-03) number of electron 560.0000029 magnetization augmentation part 41.6841938 magnetization Broyden mixing: rms(total) = 0.17726E+00 rms(broyden)= 0.17726E+00 rms(prec ) = 0.18856E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9596 1.7265 2.6294 2.2962 0.9142 0.9142 0.7913 0.7913 1.1456 1.1456 1.0476 1.0476 0.8199 0.8199 0.6719 0.6719 0.6277 0.4740 0.2212 0.3719 0.0636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78115.03420227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03413304 PAW double counting = 82231.78209308 -81835.13936851 entropy T*S EENTRO = 0.05705740 eigenvalues EBANDS = -5223.20506881 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.96201239 eV energy without entropy = -846.01906979 energy(sigma->0) = -845.98103152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 4155 total energy-change (2. order) : 0.3827803E-02 (-0.1689923E-03) number of electron 560.0000029 magnetization augmentation part 41.6819452 magnetization Broyden mixing: rms(total) = 0.18524E+00 rms(broyden)= 0.18524E+00 rms(prec ) = 0.19599E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1819 2.8077 1.6839 1.7258 1.7258 2.4405 1.6700 1.6700 1.3163 1.3163 0.3732 1.0454 1.0454 0.8151 0.8151 0.8164 0.8164 0.7160 0.7160 0.2212 0.5745 0.5083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78116.15112547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06032182 PAW double counting = 82242.75427501 -81846.15251726 entropy T*S EENTRO = 0.06154503 eigenvalues EBANDS = -5222.07402739 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.95818459 eV energy without entropy = -846.01972961 energy(sigma->0) = -845.97869960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) :-0.4248813E-01 (-0.7897860E-02) number of electron 560.0000029 magnetization augmentation part 41.6668817 magnetization Broyden mixing: rms(total) = 0.30847E+00 rms(broyden)= 0.30846E+00 rms(prec ) = 0.31830E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1490 2.9081 1.6905 1.6878 1.6878 2.4294 1.7077 1.7077 1.3676 1.3676 0.3732 1.0527 1.0527 0.7665 0.7665 0.8164 0.8164 0.7083 0.7083 0.2212 0.5673 0.5202 0.3551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78131.86932999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.24575512 PAW double counting = 82196.85368868 -81800.53113186 entropy T*S EENTRO = 0.06489145 eigenvalues EBANDS = -5206.30788979 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.00067271 eV energy without entropy = -846.06556416 energy(sigma->0) = -846.02230320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.4070686E-01 (-0.2157264E-02) number of electron 560.0000029 magnetization augmentation part 41.6678331 magnetization Broyden mixing: rms(total) = 0.34860E+00 rms(broyden)= 0.34860E+00 rms(prec ) = 0.35987E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1248 2.9486 2.4525 1.7192 1.7192 1.6889 1.7235 1.7235 1.2363 1.2363 1.0599 1.0599 0.8325 0.8325 0.8323 0.8323 0.7055 0.7055 0.2212 0.5923 0.5037 0.4615 0.3733 0.4108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78133.80657123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.25840004 PAW double counting = 82198.69126766 -81802.41603124 entropy T*S EENTRO = 0.06635742 eigenvalues EBANDS = -5204.37814589 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.04137958 eV energy without entropy = -846.10773700 energy(sigma->0) = -846.06349872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.9126683E-02 (-0.2586532E-03) number of electron 560.0000029 magnetization augmentation part 41.6676984 magnetization Broyden mixing: rms(total) = 0.34429E+00 rms(broyden)= 0.34429E+00 rms(prec ) = 0.35537E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1001 2.9810 1.6936 1.7332 1.7332 2.4624 1.7271 1.7271 1.2316 1.2316 0.3732 1.0606 1.0606 0.8337 0.8337 0.8336 0.8336 0.7025 0.7025 0.2212 0.5946 0.4989 0.4828 0.4246 0.4246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78133.79634017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.25579661 PAW double counting = 82193.89932555 -81797.61458885 entropy T*S EENTRO = 0.06556290 eigenvalues EBANDS = -5204.38535260 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.03225289 eV energy without entropy = -846.09781580 energy(sigma->0) = -846.05410719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 3291 total energy-change (2. order) :-0.1599335E-01 (-0.1871168E-03) number of electron 560.0000029 magnetization augmentation part 41.6656529 magnetization Broyden mixing: rms(total) = 0.36324E+00 rms(broyden)= 0.36324E+00 rms(prec ) = 0.37476E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1858 3.3577 3.0988 1.7206 2.4359 1.3588 1.3588 1.5769 1.5769 1.3294 1.3294 0.3732 1.0913 1.0913 0.7001 0.7001 0.9435 0.8046 0.8046 0.7655 0.6899 0.6899 0.2212 0.6075 0.5097 0.5097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78134.42380461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.27193227 PAW double counting = 82196.14808802 -81799.88217188 entropy T*S EENTRO = 0.06611680 eigenvalues EBANDS = -5203.77175052 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.04824625 eV energy without entropy = -846.11436305 energy(sigma->0) = -846.07028518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 3579 total energy-change (2. order) : 0.6199515E-01 (-0.3165561E-02) number of electron 560.0000029 magnetization augmentation part 41.6691943 magnetization Broyden mixing: rms(total) = 0.28543E+00 rms(broyden)= 0.28542E+00 rms(prec ) = 0.29507E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1805 3.7126 3.0225 1.7192 2.4609 1.3586 1.3586 1.6396 1.6396 1.3491 1.3491 0.3732 0.7687 0.7687 1.0898 1.0898 0.8051 0.8051 0.8096 0.8096 0.7012 0.7012 0.2212 0.5751 0.5751 0.4956 0.4956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78133.81721948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.23783472 PAW double counting = 82198.47666783 -81802.11756504 entropy T*S EENTRO = 0.06292731 eigenvalues EBANDS = -5204.37224012 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.98625110 eV energy without entropy = -846.04917841 energy(sigma->0) = -846.00722687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.7341421E-02 (-0.9495546E-03) number of electron 560.0000029 magnetization augmentation part 41.6729839 magnetization Broyden mixing: rms(total) = 0.25791E+00 rms(broyden)= 0.25791E+00 rms(prec ) = 0.26759E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2122 4.3606 3.1119 1.7189 2.4724 1.3595 1.3595 1.7608 1.7608 1.2478 1.2478 0.9910 0.9910 0.3732 1.0917 1.0917 0.8325 0.8325 0.2212 0.8503 0.7418 0.7418 0.6278 0.6278 0.6369 0.6369 0.5205 0.5205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78133.49303121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.20999326 PAW double counting = 82215.04815124 -81818.62632281 entropy T*S EENTRO = 0.06411739 eigenvalues EBANDS = -5204.72516122 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.97890968 eV energy without entropy = -846.04302707 energy(sigma->0) = -846.00028214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 4065 total energy-change (2. order) : 0.3995059E-01 (-0.2380054E-02) number of electron 560.0000029 magnetization augmentation part 41.6750427 magnetization Broyden mixing: rms(total) = 0.21027E+00 rms(broyden)= 0.21026E+00 rms(prec ) = 0.21793E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2220 4.3091 3.1302 1.7200 2.3956 1.3617 1.3617 1.7826 1.7826 1.3848 1.3848 0.3732 1.1002 1.1002 0.9230 0.9230 1.1089 1.1089 0.9837 0.7882 0.7882 0.2212 0.6584 0.6584 0.6321 0.6090 0.6090 0.5082 0.5082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78134.26563313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.19351431 PAW double counting = 82217.06843456 -81820.58977543 entropy T*S EENTRO = 0.06187569 eigenvalues EBANDS = -5203.95071876 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93895909 eV energy without entropy = -846.00083478 energy(sigma->0) = -845.95958432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 3804 total energy-change (2. order) : 0.1735958E-01 (-0.1012449E-02) number of electron 560.0000029 magnetization augmentation part 41.6756520 magnetization Broyden mixing: rms(total) = 0.20398E+00 rms(broyden)= 0.20398E+00 rms(prec ) = 0.21053E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2638 4.4663 3.3087 1.7199 2.3476 2.3476 2.4995 1.3594 1.3594 1.2403 1.2403 1.4659 0.3732 0.9247 0.9247 1.0934 1.0934 0.9255 0.9255 0.2212 0.8400 0.8400 0.8015 0.8015 0.6519 0.6519 0.5977 0.5568 0.5568 0.5152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78136.25209310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.19123838 PAW double counting = 82214.86362345 -81818.39272032 entropy T*S EENTRO = 0.06751496 eigenvalues EBANDS = -5201.94250655 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92159951 eV energy without entropy = -845.98911447 energy(sigma->0) = -845.94410450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.2741507E-01 (-0.6970298E-02) number of electron 560.0000028 magnetization augmentation part 41.6767644 magnetization Broyden mixing: rms(total) = 0.14758E+00 rms(broyden)= 0.14756E+00 rms(prec ) = 0.15216E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2388 4.5799 3.4628 1.7196 2.5457 2.2056 2.2056 1.3587 1.3587 1.6030 1.1715 1.1715 0.3732 0.9651 0.9651 1.0572 1.0572 0.9273 0.9273 0.9424 0.9424 0.2212 0.7160 0.7160 0.6568 0.6568 0.5897 0.5593 0.5593 0.5053 0.4449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78139.17639008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.16541785 PAW double counting = 82169.90954359 -81773.39899005 entropy T*S EENTRO = 0.07875656 eigenvalues EBANDS = -5199.01586598 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.89418444 eV energy without entropy = -845.97294100 energy(sigma->0) = -845.92043663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.2394898E-02 (-0.2956124E-02) number of electron 560.0000028 magnetization augmentation part 41.6784581 magnetization Broyden mixing: rms(total) = 0.10434E+00 rms(broyden)= 0.10434E+00 rms(prec ) = 0.10862E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2335 4.7870 3.4787 1.7193 2.5766 2.3101 2.3101 1.3581 1.3581 1.6552 1.0844 1.0844 1.0750 1.0750 0.3732 1.0499 1.0499 0.8852 0.8852 0.9850 0.8273 0.2212 0.7070 0.7070 0.6848 0.6848 0.5728 0.5728 0.6305 0.5146 0.5146 0.4999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78140.13198601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.15719181 PAW double counting = 82166.88233257 -81770.34903513 entropy T*S EENTRO = 0.07799747 eigenvalues EBANDS = -5198.07163394 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.89178954 eV energy without entropy = -845.96978702 energy(sigma->0) = -845.91778870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 3426 total energy-change (2. order) : 0.9063763E-02 (-0.1337502E-02) number of electron 560.0000028 magnetization augmentation part 41.6786408 magnetization Broyden mixing: rms(total) = 0.72109E-01 rms(broyden)= 0.72096E-01 rms(prec ) = 0.77840E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2294 4.9501 3.5368 1.7192 2.5528 2.3564 2.3564 1.3581 1.3581 1.7608 1.2008 1.2008 1.0378 1.0378 0.3732 0.7533 0.7533 1.0196 1.0196 0.8621 0.8621 0.8847 0.8847 0.2212 0.7247 0.7247 0.6491 0.6491 0.6110 0.5388 0.5388 0.5116 0.3318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78140.65656224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14651795 PAW double counting = 82160.35113030 -81763.79139474 entropy T*S EENTRO = 0.08787651 eigenvalues EBANDS = -5197.56363724 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.88272578 eV energy without entropy = -845.97060229 energy(sigma->0) = -845.91201795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.2220562E-02 (-0.1092448E-02) number of electron 560.0000028 magnetization augmentation part 41.6771626 magnetization Broyden mixing: rms(total) = 0.54333E-01 rms(broyden)= 0.54320E-01 rms(prec ) = 0.62371E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1983 4.9249 3.5367 1.7192 2.5504 2.3374 2.3374 1.3580 1.3580 1.8053 1.0640 1.0640 1.1795 1.1795 0.3732 0.7773 0.7773 1.0204 1.0204 0.8557 0.8557 0.8832 0.8832 0.2212 0.7287 0.7287 0.6438 0.6438 0.6145 0.5396 0.5396 0.5124 0.1631 0.3478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78141.40281959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.15253003 PAW double counting = 82154.41596739 -81757.85559672 entropy T*S EENTRO = 0.09344128 eigenvalues EBANDS = -5196.82737128 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.88050522 eV energy without entropy = -845.97394650 energy(sigma->0) = -845.91165231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.2874122E-03 (-0.1291659E-03) number of electron 560.0000028 magnetization augmentation part 41.6781768 magnetization Broyden mixing: rms(total) = 0.50641E-01 rms(broyden)= 0.50641E-01 rms(prec ) = 0.58689E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1734 4.9308 3.5418 1.7192 2.5637 2.3114 2.3114 1.3580 1.3580 1.7838 1.2012 1.2012 1.0531 1.0531 0.3732 0.7698 0.7698 1.0023 1.0023 0.9278 0.9278 0.8575 0.8575 0.7222 0.7222 0.6518 0.6518 0.2212 0.6068 0.5310 0.5310 0.5082 0.3033 0.2620 0.3111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78141.28212405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14951221 PAW double counting = 82157.98334107 -81761.41817308 entropy T*S EENTRO = 0.09206104 eigenvalues EBANDS = -5196.94875348 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.88079263 eV energy without entropy = -845.97285367 energy(sigma->0) = -845.91147964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.3307407E-03 (-0.6394423E-05) number of electron 560.0000028 magnetization augmentation part 41.6784050 magnetization Broyden mixing: rms(total) = 0.50313E-01 rms(broyden)= 0.50313E-01 rms(prec ) = 0.57971E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1884 4.9665 3.5430 1.7192 2.5763 2.3085 2.3085 1.3578 1.3578 1.8673 1.2695 1.2695 1.0068 1.0068 0.6410 0.3732 0.8662 0.8662 1.0219 1.0219 0.8821 0.8821 0.8848 0.8848 0.2212 0.7092 0.7092 0.6292 0.6292 0.6049 0.6049 0.6453 0.5693 0.5109 0.5109 0.3672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78141.34370112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14977176 PAW double counting = 82158.13863133 -81761.57352839 entropy T*S EENTRO = 0.09095582 eigenvalues EBANDS = -5196.88659644 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.88112337 eV energy without entropy = -845.97207919 energy(sigma->0) = -845.91144198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 3381 total energy-change (2. order) :-0.1239756E-04 (-0.1545029E-03) number of electron 560.0000028 magnetization augmentation part 41.6781739 magnetization Broyden mixing: rms(total) = 0.41111E-01 rms(broyden)= 0.41107E-01 rms(prec ) = 0.51090E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1786 4.9900 3.5522 1.7192 2.5711 2.2887 2.2887 1.3576 1.3576 1.9061 1.3021 1.3021 0.7888 1.0504 1.0504 0.3732 0.9051 0.9051 1.0350 1.0350 0.8844 0.8844 0.8627 0.8627 0.6769 0.6769 0.2212 0.7106 0.7106 0.6290 0.6290 0.6160 0.5376 0.5376 0.5209 0.3462 0.3462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78142.34125031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14582830 PAW double counting = 82165.75462410 -81769.17321669 entropy T*S EENTRO = 0.09373609 eigenvalues EBANDS = -5195.90420093 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.88113577 eV energy without entropy = -845.97487186 energy(sigma->0) = -845.91238113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.2527257E-02 (-0.5812285E-03) number of electron 560.0000028 magnetization augmentation part 41.6780160 magnetization Broyden mixing: rms(total) = 0.36567E-01 rms(broyden)= 0.36559E-01 rms(prec ) = 0.46707E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2069 4.7293 3.6596 1.7197 2.5984 2.2371 2.2371 1.3573 1.3573 1.8962 1.1030 1.3160 1.3160 1.3294 1.3294 1.0319 1.0319 0.3732 0.8188 0.8188 1.0588 0.9760 0.9760 0.8852 0.8852 0.8817 0.7423 0.7423 0.2212 0.6785 0.6785 0.6533 0.5382 0.5382 0.5715 0.4933 0.4933 0.3836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78143.25393239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13680441 PAW double counting = 82180.50082624 -81783.87695514 entropy T*S EENTRO = 0.09190597 eigenvalues EBANDS = -5195.02565579 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.88366303 eV energy without entropy = -845.97556900 energy(sigma->0) = -845.91429835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 4281 total energy-change (2. order) :-0.2675778E-02 (-0.4470217E-03) number of electron 560.0000029 magnetization augmentation part 41.6806508 magnetization Broyden mixing: rms(total) = 0.33099E-01 rms(broyden)= 0.33015E-01 rms(prec ) = 0.35741E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2225 4.5272 4.2307 1.7201 2.7462 2.2932 2.2932 2.4398 1.3571 1.3571 1.1998 1.3823 1.3823 1.0956 1.0956 1.1353 1.1353 0.3732 0.8792 0.8792 1.0344 1.0344 0.9592 0.9592 0.8210 0.8210 0.2212 0.6752 0.6752 0.7239 0.7239 0.6177 0.6177 0.5992 0.5417 0.5417 0.4913 0.4913 0.3827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78143.78322427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13606545 PAW double counting = 82183.29158695 -81786.68605896 entropy T*S EENTRO = 0.07215138 eigenvalues EBANDS = -5194.46020302 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.88633880 eV energy without entropy = -845.95849019 energy(sigma->0) = -845.91038926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.7018574E-02 (-0.2329742E-02) number of electron 560.0000029 magnetization augmentation part 41.6799114 magnetization Broyden mixing: rms(total) = 0.55927E-01 rms(broyden)= 0.55906E-01 rms(prec ) = 0.58614E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2123 4.4802 4.4201 2.8098 2.4270 2.4270 1.7202 2.4262 1.3571 1.3571 1.2278 1.2183 1.2183 1.0660 1.0660 1.3282 1.3282 0.3732 0.8925 0.8925 1.0284 1.0284 0.9448 0.9448 0.8255 0.8255 0.2212 0.6831 0.6831 0.6955 0.6955 0.6565 0.5511 0.5511 0.5597 0.4955 0.4955 0.5051 0.4671 0.3861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78145.12082730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14277334 PAW double counting = 82217.63899175 -81821.02472355 entropy T*S EENTRO = 0.06595144 eigenvalues EBANDS = -5193.13886673 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.89335738 eV energy without entropy = -845.95930882 energy(sigma->0) = -845.91534119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.2421826E-03 (-0.6408055E-03) number of electron 560.0000029 magnetization augmentation part 41.6805457 magnetization Broyden mixing: rms(total) = 0.56885E-01 rms(broyden)= 0.56882E-01 rms(prec ) = 0.60196E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2094 4.4346 4.5527 2.8113 2.5705 2.5705 2.4709 1.7204 1.3570 1.3570 1.2566 1.2480 1.2480 1.3245 1.3245 1.0510 1.0510 0.3732 0.8976 0.8976 1.0391 1.0391 0.9471 0.9471 0.8122 0.8122 0.7080 0.7080 0.2212 0.6997 0.6997 0.5097 0.5097 0.5831 0.5831 0.6076 0.5342 0.5342 0.4898 0.4898 0.3852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78144.96322291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13003020 PAW double counting = 82221.08807721 -81824.45356740 entropy T*S EENTRO = 0.06834233 eigenvalues EBANDS = -5193.30660267 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.89359956 eV energy without entropy = -845.96194189 energy(sigma->0) = -845.91638034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.2310965E-03 (-0.8192110E-04) number of electron 560.0000029 magnetization augmentation part 41.6816382 magnetization Broyden mixing: rms(total) = 0.51444E-01 rms(broyden)= 0.51442E-01 rms(prec ) = 0.55113E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1859 4.4158 4.5119 2.6206 2.6206 2.8232 1.7205 2.4682 1.3570 1.3570 1.2656 1.2515 1.2515 1.0454 1.0454 1.3213 1.3213 0.3732 0.8972 0.8972 1.0381 1.0381 0.9464 0.9464 0.8137 0.8137 0.5233 0.5233 0.7063 0.7063 0.7005 0.7005 0.2212 0.5810 0.5810 0.6109 0.5248 0.5248 0.4914 0.4914 0.3849 0.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78144.87234894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12192405 PAW double counting = 82227.68741710 -81831.03426130 entropy T*S EENTRO = 0.06897600 eigenvalues EBANDS = -5193.40841906 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.89336846 eV energy without entropy = -845.96234447 energy(sigma->0) = -845.91636046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.2861767E-04 (-0.1001457E-04) number of electron 560.0000029 magnetization augmentation part 41.6816789 magnetization Broyden mixing: rms(total) = 0.52598E-01 rms(broyden)= 0.52598E-01 rms(prec ) = 0.56195E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1588 4.4105 4.5070 2.6218 2.6218 2.8226 1.7205 2.4658 1.3570 1.3570 1.2674 1.2512 1.2512 1.3187 1.3187 1.0444 1.0444 0.3732 0.8967 0.8967 1.0377 1.0377 0.9469 0.9469 0.8140 0.8140 0.5160 0.5160 0.7073 0.7073 0.7002 0.7002 0.6137 0.5803 0.5803 0.2212 0.5223 0.5223 0.4906 0.4906 0.1363 0.1363 0.3850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78144.90011472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12200351 PAW double counting = 82227.47280353 -81830.81994384 entropy T*S EENTRO = 0.06887006 eigenvalues EBANDS = -5193.38030205 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.89333985 eV energy without entropy = -845.96220991 energy(sigma->0) = -845.91629653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 2652 total energy-change (2. order) :-0.8563161E-04 (-0.9474231E-06) number of electron 560.0000029 magnetization augmentation part 41.6814881 magnetization Broyden mixing: rms(total) = 0.53989E-01 rms(broyden)= 0.53989E-01 rms(prec ) = 0.57691E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1681 4.4655 4.5213 2.5963 2.5963 2.8100 1.7202 2.4641 1.3570 1.3570 1.2010 0.8550 1.2685 1.2685 1.0800 1.0800 1.3171 1.3171 0.3732 0.8976 0.8976 1.0371 1.0371 0.9486 0.9486 0.8140 0.8140 0.6003 0.6003 0.7115 0.7115 0.6930 0.6930 0.2212 0.6372 0.5776 0.5776 0.5469 0.5036 0.4839 0.4621 0.4621 0.3840 0.3191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78144.84765492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12367846 PAW double counting = 82225.76091926 -81829.11223727 entropy T*S EENTRO = 0.06933562 eigenvalues EBANDS = -5193.43081030 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.89342548 eV energy without entropy = -845.96276109 energy(sigma->0) = -845.91653735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 2067 total energy-change (2. order) :-0.2617046E-05 (-0.1182224E-05) number of electron 560.0000029 magnetization augmentation part 41.6814881 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46136.82617268 -Hartree energ DENC = -78144.84539416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12378594 PAW double counting = 82225.72103538 -81829.07254570 entropy T*S EENTRO = 0.06934836 eigenvalues EBANDS = -5193.43300159 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.89342809 eV energy without entropy = -845.96277646 energy(sigma->0) = -845.91654422 -------------------------------------------------------------------------------------------------------- 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 -90.1405 2 -90.1948 3 -89.9322 4 -89.9758 5 -89.8245 6 -90.1900 7 -90.0754 8 -90.0203 9 -90.1389 10 -89.6535 11 -89.8379 12 -90.2337 13 -90.1398 14 -90.0338 15 -90.2970 16 -90.1713 17 -90.9207 18 -90.0160 19 -90.1935 20 -90.1592 21 -90.2268 22 -90.0851 23 -90.0650 24 -90.3848 25 -89.9642 26 -90.3662 27 -90.0993 28 -91.0275 29 -90.5274 30 -90.3242 31 -90.4971 32 -75.1797 33 -76.1357 34 -76.0957 35 -75.7013 36 -76.4844 37 -75.9113 38 -76.0949 39 -75.4734 40 -76.1123 41 -76.0400 42 -76.0914 43 -75.4153 44 -76.0651 45 -76.1021 46 -76.0711 47 -76.4931 48 -75.5718 49 -75.7650 50 -76.0236 51 -75.7767 52 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5.9186 0.00000 307 5.9866 0.00000 308 6.0358 0.00000 309 6.1041 0.00000 310 6.1701 0.00000 311 6.1882 0.00000 312 6.2465 0.00000 313 6.3091 0.00000 314 6.3689 0.00000 315 6.4089 0.00000 316 6.4213 0.00000 317 6.4574 0.00000 318 6.5135 0.00000 319 6.5157 0.00000 320 6.5531 0.00000 321 6.5999 0.00000 322 6.6125 0.00000 323 6.6228 0.00000 324 6.6726 0.00000 325 6.6781 0.00000 326 6.7037 0.00000 327 6.7645 0.00000 328 6.7944 0.00000 329 6.8130 0.00000 330 6.8602 0.00000 331 6.8837 0.00000 332 6.9228 0.00000 333 6.9366 0.00000 334 6.9697 0.00000 335 7.0181 0.00000 336 7.0371 0.00000 337 7.0657 0.00000 338 7.0785 0.00000 339 7.1009 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -22.2203 2.00000 2 -22.1377 2.00000 3 -21.6608 2.00000 4 -21.6185 2.00000 5 -21.5517 2.00000 6 -21.5061 2.00000 7 -21.4009 2.00000 8 -21.3535 2.00000 9 -21.3197 2.00000 10 -21.2824 2.00000 11 -21.2478 2.00000 12 -21.2367 2.00000 13 -21.2178 2.00000 14 -21.1813 2.00000 15 -21.1623 2.00000 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.190 26.779 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002 26.779 37.373 -0.003 -0.001 -0.002 -0.006 -0.003 -0.003 -0.002 -0.003 4.280 -0.000 0.000 7.982 -0.000 0.000 -0.001 -0.001 -0.000 4.280 -0.000 -0.000 7.982 -0.000 -0.001 -0.002 0.000 -0.000 4.280 0.000 -0.000 7.982 -0.004 -0.006 7.982 -0.000 0.000 14.897 -0.001 0.000 -0.002 -0.003 -0.000 7.982 -0.000 -0.001 14.896 -0.001 -0.002 -0.003 0.000 -0.000 7.982 0.000 -0.001 14.897 total augmentation occupancy for first ion, spin component: 1 13.357 -7.078 0.195 0.006 0.075 -0.080 -0.004 -0.033 -7.078 3.882 -0.114 -0.002 -0.042 0.046 0.002 0.019 0.195 -0.114 5.979 0.059 -0.119 -1.967 -0.015 0.046 0.006 -0.002 0.059 6.441 0.021 -0.015 -2.148 -0.009 0.075 -0.042 -0.119 0.021 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0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.0489968 -25.4898447 -41.5251516 8.6668060 2.9993646 0.2623130 in kB -11.5591557 -18.3588474 -29.9081431 6.2421946 2.1602673 0.1889287 external PRESSURE = -19.9420488 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-.312E-01 -.734E-01 0.485E+02 -.818E+02 -.112E+03 -.514E+02 0.857E+02 0.107E+03 0.246E+01 -.412E+01 0.497E+01 0.253E-01 -.405E-01 -.511E-01 ----------------------------------------------------------------------------------------------- -.110E+03 -.888E+02 0.709E+02 -.568E-13 0.853E-13 0.219E-11 0.111E+03 0.882E+02 -.862E+02 -.657E-01 0.635E+00 0.153E+02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.22251 1.26131 9.04344 0.009112 0.124719 0.174467 3.61639 1.20186 7.19583 -0.072766 -0.071383 0.027044 2.94533 0.85555 14.26564 0.070038 0.124382 -0.125108 0.95336 3.86737 3.50655 -0.019934 -0.039610 0.044117 0.88511 3.71588 10.83686 -0.106515 0.456877 -0.557116 3.39957 3.60760 5.35624 -0.025108 0.010747 0.034190 3.34620 3.37999 12.55776 -0.185189 -0.229952 0.245707 1.23036 6.14443 8.94875 -0.115225 -0.211478 0.323998 3.67381 6.07690 7.18436 -0.037239 0.019518 0.150243 3.23993 5.74882 14.46238 -0.173662 0.160082 -0.009385 1.08088 8.72505 3.43409 -0.088604 0.148492 -0.035549 0.83505 8.52989 10.86021 0.433954 -0.216394 0.068454 3.47900 8.48857 5.35309 -0.065679 -0.017891 -0.015827 3.35397 8.17343 12.63320 -0.020799 -0.064901 0.126148 6.06295 1.68164 9.06016 0.029880 -0.041730 -0.117801 8.44711 0.95776 7.22042 0.094101 -0.044570 -0.014898 7.91167 1.20446 14.46035 -0.165105 0.011447 0.114764 5.78885 3.58967 3.47989 0.041865 -0.038279 0.098847 5.82152 4.13223 10.79981 -0.265080 0.840457 -0.155573 8.22723 3.38064 5.37634 0.047677 0.034937 0.030090 8.14591 3.44633 12.55648 0.009957 -0.033649 0.055955 6.13485 6.60862 9.02305 -0.056704 -0.066238 0.200366 8.50944 5.88563 7.14719 0.073795 0.064238 0.106851 7.94340 6.40429 15.27145 -0.112495 -0.049869 0.142636 5.86005 8.46696 3.45793 0.056367 0.017609 0.151653 5.72428 9.00627 10.85230 0.299255 -0.674344 0.622881 8.32562 8.27961 5.30484 0.087046 0.002441 -0.079211 8.17300 8.34636 12.76467 0.002959 -0.084792 0.198982 9.39786 3.77319 15.24432 0.009979 0.105635 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-0.010634 0.018574 0.66453 5.14960 10.10374 -0.280323 0.193863 -0.502943 2.97805 7.24526 6.28421 -0.002022 0.051678 -0.044765 3.72215 6.71367 13.22306 -0.002622 -0.069065 -0.077026 1.58928 7.44464 2.49881 0.018961 -0.119646 -0.013395 1.37728 7.59736 9.65529 -0.045849 0.111061 -0.037306 4.08337 9.68223 6.28579 0.031287 -0.039637 -0.016748 3.65381 9.20453 13.85585 0.031907 -0.143449 -0.072495 4.61780 7.90053 4.34818 0.055601 0.007333 -0.036812 4.25961 8.49336 11.33067 0.291226 0.076711 -0.262861 2.24916 9.12422 4.50229 0.026452 0.019400 0.036490 1.80292 8.40495 12.17170 -0.021112 -0.007654 -0.037078 2.67365 5.63953 8.39714 0.087192 0.025871 -0.129749 0.25361 6.27231 7.66067 -0.037483 0.053201 -0.124925 8.98622 5.24053 15.91829 -0.047627 0.096706 -0.037630 5.41072 9.63904 2.44869 0.029440 0.011558 -0.010663 5.58200 0.79556 10.34351 0.091468 -0.034886 0.195017 7.93904 1.91280 6.00913 -0.032667 0.068617 -0.017031 7.63503 1.95870 13.03000 0.018888 0.089235 -0.046011 6.31234 2.32119 2.53686 -0.020950 0.034633 -0.030439 6.39338 3.17739 9.61049 0.076544 -0.080426 0.141156 8.53974 4.34863 6.64330 -0.023885 -0.121662 -0.104542 8.97371 4.18069 13.72542 -0.024094 0.008839 -0.063952 9.47558 3.22251 4.35528 0.067367 0.001533 -0.043512 9.19630 3.19497 11.41241 1.109850 -0.340378 -1.811724 6.95325 3.96298 4.55802 -0.083349 0.009509 -0.057707 6.85756 4.25300 12.05035 -0.011671 0.035177 -0.023109 7.36775 0.96360 8.43014 -0.077587 0.027344 0.030483 6.49192 1.03211 15.28546 -0.065073 0.030034 -0.059902 4.92637 1.82554 7.91693 0.050497 0.011009 0.034392 3.82341 1.44466 15.52009 -0.001850 0.030583 -0.045400 5.37401 4.77851 2.47698 0.014706 0.017084 -0.025083 5.70209 5.65574 10.26315 -0.192384 0.073398 -0.384751 8.02405 6.79255 5.89061 -0.052413 0.031590 -0.019232 8.13480 7.00084 13.72569 0.020771 0.062499 0.066006 6.35244 7.18407 2.51896 0.003397 -0.001267 -0.047429 6.29235 8.10836 9.62738 -0.001770 0.099403 -0.105109 8.64195 9.21814 6.59683 -0.005723 -0.025531 -0.006769 8.60681 9.54174 13.92596 -0.005059 -0.076068 -0.056838 9.57290 8.14634 4.28435 0.050467 -0.070238 0.022289 9.10077 8.08767 11.38626 -0.780625 0.404578 1.766715 7.05564 8.87635 4.48975 -0.134101 0.046232 -0.075558 6.73137 8.83764 12.16302 -0.003570 0.023135 -0.018571 7.53745 6.07474 8.42896 -0.012009 -0.015920 -0.054051 6.48597 5.68869 15.36159 0.239201 0.018554 -0.003039 5.04257 6.65376 7.83014 -0.016582 0.012708 -0.094603 4.10872 5.80114 15.84328 0.440150 -0.045957 -0.077192 5.35279 3.40975 16.24876 0.101552 -0.075610 0.041504 5.26872 2.63718 13.64449 0.010133 -0.116913 0.075356 8.10074 7.60925 16.38912 0.019120 -0.098909 -0.143512 1.17581 3.57063 15.76683 0.045736 0.017141 0.016992 1.73385 6.31500 14.77500 0.100120 0.102255 -0.178444 6.51904 4.95342 17.93444 0.134004 0.214965 -0.298833 4.33414 5.71295 18.05357 -0.795353 0.187359 -0.491699 0.97890 1.10553 2.51757 -0.011253 -0.095288 -0.001710 1.91994 2.91559 1.70414 0.001547 -0.019883 0.016108 0.90863 5.97807 2.57133 0.006479 0.014579 0.001230 2.02044 7.69333 1.66475 -0.005185 0.009656 0.018343 5.74587 0.83143 2.53578 -0.006467 -0.049928 -0.021480 6.68857 2.58671 1.68167 0.001962 -0.018989 0.024674 5.74850 5.70069 2.54215 0.006084 0.000562 -0.000481 6.74205 7.43679 1.66582 0.009204 -0.021322 0.034915 5.98578 2.20697 13.12559 -0.022869 0.001385 -0.006936 0.78664 0.14371 14.50038 -0.081951 -0.047783 -0.022275 7.49579 8.36287 16.28035 0.061525 0.033283 0.008193 1.44563 2.62998 15.79807 0.023786 -0.017723 -0.014032 1.17861 5.97107 15.49401 0.119638 -0.119301 0.158472 7.45725 5.17122 17.82647 0.265244 -0.044409 -0.202369 4.82806 6.17097 18.74440 0.447051 0.089272 0.365827 3.99755 6.34554 17.33029 -0.475684 -0.285092 0.696535 ----------------------------------------------------------------------------------- total drift: 0.089819 0.052449 -0.011638 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.8934280946 eV energy without entropy= -845.9627764593 energy(sigma->0) = -845.91654422 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.633 0.993 0.509 2.134 4 0.627 0.982 0.503 2.112 5 0.625 0.999 0.532 2.155 6 0.618 0.974 0.509 2.102 7 0.607 0.935 0.480 2.022 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.110 10 0.624 0.978 0.502 2.105 11 0.628 0.985 0.506 2.118 12 0.620 0.980 0.515 2.115 13 0.619 0.975 0.509 2.102 14 0.623 0.987 0.517 2.128 15 0.619 0.983 0.518 2.121 16 0.618 0.983 0.522 2.123 17 0.620 0.952 0.476 2.048 18 0.628 0.982 0.501 2.110 19 0.622 0.987 0.519 2.129 20 0.617 0.981 0.519 2.117 21 0.636 1.032 0.558 2.227 22 0.619 0.988 0.526 2.133 23 0.620 0.988 0.524 2.132 24 0.618 0.933 0.456 2.007 25 0.629 0.982 0.500 2.111 26 0.616 0.966 0.502 2.084 27 0.617 0.981 0.519 2.117 28 0.599 0.891 0.431 1.922 29 0.624 0.960 0.478 2.062 30 0.624 0.968 0.488 2.081 31 0.591 0.869 0.424 1.884 32 1.236 2.972 0.009 4.217 33 1.232 2.999 0.005 4.237 34 1.235 2.988 0.006 4.229 35 1.235 2.971 0.006 4.212 36 1.238 2.973 0.010 4.221 37 1.234 3.000 0.006 4.240 38 1.233 2.997 0.005 4.235 39 1.236 3.007 0.006 4.248 40 1.235 2.994 0.006 4.235 41 1.233 2.981 0.005 4.220 42 1.234 2.994 0.005 4.233 43 1.237 3.003 0.006 4.247 44 1.235 2.992 0.006 4.233 45 1.239 2.973 0.010 4.222 46 1.230 3.006 0.005 4.241 47 1.237 2.963 0.006 4.206 48 1.240 2.979 0.009 4.227 49 1.232 2.999 0.005 4.235 50 1.235 2.988 0.006 4.229 51 1.235 2.987 0.006 4.228 52 1.237 2.969 0.010 4.216 53 1.233 3.004 0.005 4.242 54 1.233 2.993 0.005 4.231 55 1.241 2.988 0.007 4.235 56 1.235 2.994 0.006 4.234 57 1.232 3.002 0.005 4.239 58 1.233 2.990 0.005 4.229 59 1.233 2.991 0.005 4.229 60 1.236 2.990 0.006 4.232 61 1.233 3.003 0.005 4.241 62 1.241 2.945 0.006 4.192 63 1.240 2.978 0.009 4.227 64 1.235 2.993 0.006 4.233 65 1.234 2.999 0.006 4.239 66 1.243 2.991 0.007 4.240 67 1.238 2.975 0.010 4.223 68 1.236 2.989 0.006 4.231 69 1.233 3.004 0.005 4.242 70 1.242 2.998 0.007 4.246 71 1.230 3.010 0.005 4.245 72 1.233 3.022 0.006 4.260 73 1.233 2.999 0.005 4.237 74 1.238 2.999 0.006 4.243 75 1.232 3.006 0.005 4.243 76 1.240 2.950 0.006 4.197 77 1.231 3.006 0.005 4.242 78 1.244 2.972 0.008 4.223 79 1.240 2.979 0.009 4.227 80 1.234 3.002 0.006 4.241 81 1.235 2.995 0.006 4.235 82 1.229 2.965 0.004 4.199 83 1.238 2.974 0.010 4.222 84 1.234 2.999 0.006 4.238 85 1.232 2.999 0.005 4.237 86 1.234 2.947 0.005 4.186 87 1.228 3.008 0.004 4.240 88 1.238 2.958 0.006 4.202 89 1.233 2.996 0.005 4.234 90 1.229 2.981 0.004 4.215 91 1.232 3.009 0.005 4.246 92 1.240 2.968 0.006 4.214 93 1.231 3.008 0.005 4.244 94 1.237 2.963 0.005 4.206 95 1.229 2.993 0.005 4.226 96 1.246 2.977 0.010 4.233 97 1.245 2.948 0.011 4.204 98 1.246 2.958 0.011 4.215 99 1.240 2.962 0.010 4.211 100 1.248 2.929 0.010 4.188 101 1.254 2.952 0.015 4.221 102 0.139 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 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.155 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.158 115 0.155 0.006 0.000 0.161 116 0.156 0.006 0.000 0.162 117 0.136 0.006 0.000 0.142 -------------------------------------------------- tot 108.10 239.22 16.07 363.38 total amount of memory used by VASP MPI-rank0 426137. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12071. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1107.078 User time (sec): 831.468 System time (sec): 275.610 Elapsed time (sec): 1108.406 Maximum memory used (kb): 960556. Average memory used (kb): N/A Minor page faults: 386726 Major page faults: 0 Voluntary context switches: 35610