vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 13:13:26 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.302 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 0.346 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 99 1.63 94 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 1.62 59 1.64 15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.812 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 1.62 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 1.62 96 1.65 76 1.68 31 0.566 0.515 0.707- 95 1.65 92 1.68 100 1.72 94 1.77 101 2.02 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 0.301 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 0.356 0.436 0.594- 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 0.150 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 0.944 0.591- 3 1.62 14 1.62 56 0.474 0.811 0.186- 13 1.63 25 1.63 57 0.437 0.872 0.484- 14 1.62 26 1.62 58 0.231 0.936 0.192- 13 1.62 11 1.63 59 0.185 0.862 0.520- 12 1.63 14 1.64 60 0.274 0.579 0.358- 8 1.63 9 1.63 61 0.026 0.644 0.327- 23 1.62 8 1.62 62 0.922 0.538 0.680- 29 1.67 24 1.69 63 0.555 0.989 0.105- 106 1.00 25 1.61 64 0.573 0.082 0.442- 26 1.62 15 1.63 65 0.815 0.196 0.256- 16 1.62 20 1.62 66 0.783 0.201 0.556- 21 1.64 17 1.64 67 0.648 0.238 0.108- 107 0.97 18 1.67 68 0.656 0.326 0.410- 15 1.63 19 1.63 69 0.876 0.446 0.284- 23 1.62 20 1.62 70 0.921 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 0.437 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 0.653- 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 1.62 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 0.719 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 1.62 31 1.68 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.422 0.596 0.676- 10 1.64 31 1.77 95 0.550 0.349 0.694- 30 1.61 31 1.65 96 0.541 0.271 0.582- 110 0.98 30 1.65 97 0.832 0.781 0.700- 112 0.97 24 1.65 98 0.121 0.367 0.673- 113 0.98 29 1.62 99 0.178 0.649 0.631- 114 0.98 10 1.63 100 0.671 0.509 0.766- 115 0.97 31 1.72 101 0.443 0.585 0.770- 116 0.98 117 0.99 31 2.02 102 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 0.122 0.612 0.662- 99 0.98 115 0.767 0.531 0.761- 100 0.97 116 0.496 0.634 0.799- 101 0.98 117 0.408 0.652 0.741- 101 0.99 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.125458640 0.129440610 0.386015120 0.371127790 0.123339160 0.307150860 0.302158870 0.087893270 0.608817330 0.097837850 0.396884080 0.149675610 0.090833690 0.381338180 0.462566510 0.348877110 0.370226080 0.228628800 0.343107300 0.346461060 0.536026220 0.126263950 0.630565070 0.381973250 0.377020630 0.623635060 0.306661370 0.332039350 0.590293340 0.617156510 0.110924510 0.895398760 0.146582620 0.085695800 0.875370290 0.463563250 0.357028540 0.871129810 0.228494140 0.344226310 0.838614920 0.539303010 0.622203930 0.172576020 0.386729050 0.866874770 0.098288940 0.308200490 0.811646700 0.123769060 0.617327600 0.594074430 0.368386390 0.148537670 0.597427490 0.424065810 0.460984870 0.844310140 0.346934370 0.229486500 0.836060190 0.353695490 0.535954820 0.629582630 0.678201850 0.385145050 0.873272220 0.604005720 0.305074550 0.815053140 0.657351420 0.652049480 0.601381020 0.868912000 0.147600060 0.587447680 0.924258020 0.463225340 0.854407730 0.849685990 0.226434890 0.838727260 0.856512230 0.544928570 0.964494300 0.387457200 0.650707190 0.538855790 0.222151610 0.650113820 0.566048830 0.515203750 0.706634270 0.068880470 0.016597420 0.103352750 0.078795040 0.030116140 0.438489050 0.298766660 0.242137380 0.268415090 0.301387710 0.186166750 0.552022430 0.151710360 0.270056660 0.107601940 0.153480100 0.277950270 0.414990090 0.415466680 0.490956790 0.267892510 0.356329750 0.435889600 0.594496660 0.462478430 0.310303500 0.184092420 0.445737650 0.376314110 0.480661710 0.220011690 0.436887430 0.194407420 0.195874890 0.406714730 0.513535200 0.264636230 0.071637870 0.356300840 0.150123340 0.071747550 0.637174320 0.011309780 0.146078830 0.336132900 0.896186060 0.231279340 0.658690520 0.048084850 0.521716000 0.109715960 0.068196260 0.528471950 0.431273550 0.305619540 0.743536570 0.268238630 0.382034530 0.688682330 0.564300530 0.163098530 0.763997970 0.106660480 0.141341520 0.779670260 0.412131620 0.419051070 0.993628100 0.268306190 0.375172330 0.944307590 0.591367110 0.473896150 0.810783380 0.185600020 0.437137360 0.871621810 0.483644420 0.230817350 0.936363140 0.192178080 0.184962730 0.862404810 0.519545750 0.274380060 0.578750610 0.358428320 0.026026410 0.643688400 0.326992240 0.922197640 0.538067680 0.679531990 0.555269620 0.989196100 0.104521440 0.572846940 0.081643320 0.441507980 0.814734990 0.196299270 0.256496980 0.783435850 0.201287990 0.556163690 0.647796590 0.238209030 0.108284560 0.656113790 0.326076100 0.410219240 0.876381810 0.446273250 0.283566260 0.920907960 0.428968020 0.585809520 0.972420920 0.330706880 0.185903040 0.943760340 0.327880310 0.487133410 0.713569880 0.406696550 0.194557140 0.703701020 0.436559080 0.514365790 0.756106810 0.098888730 0.359836870 0.666040760 0.106239060 0.652500600 0.505562790 0.187344010 0.337930610 0.392259450 0.148467450 0.662482680 0.551502030 0.490389150 0.105728730 0.585170850 0.580413760 0.438077880 0.823459700 0.697077910 0.251438030 0.834865160 0.718623980 0.585982480 0.651912480 0.737256710 0.107520710 0.645745510 0.832111690 0.410940420 0.886870190 0.946000990 0.281582690 0.882920680 0.979021310 0.594481690 0.982408670 0.836009010 0.182875660 0.933956330 0.829988440 0.486017190 0.724076780 0.910925840 0.191642820 0.690684830 0.906994990 0.519170630 0.773522520 0.623413830 0.359786520 0.666127770 0.583554350 0.655869160 0.517488120 0.682834440 0.334225970 0.421523040 0.596384640 0.676206220 0.549961210 0.349411710 0.693798360 0.540664360 0.270526980 0.582425000 0.831678260 0.780990630 0.699500440 0.120672510 0.366543510 0.673020860 0.178045160 0.648520210 0.630601190 0.670960960 0.508647420 0.765529650 0.443101750 0.585144430 0.769611880 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 0.614213870 0.226402630 0.560258910 0.080566410 0.014669710 0.618907300 0.769492220 0.858359710 0.694929580 0.148365480 0.269969020 0.674300470 0.121646050 0.612372330 0.661540020 0.767432460 0.530597870 0.760563310 0.495558960 0.633673670 0.799269560 0.407868670 0.651768500 0.741400690 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 0.30215887 0.08789327 0.60881733 0.09783785 0.39688408 0.14967561 0.09083369 0.38133818 0.46256651 0.34887711 0.37022608 0.22862880 0.34310730 0.34646106 0.53602622 0.12626395 0.63056507 0.38197325 0.37702063 0.62363506 0.30666137 0.33203935 0.59029334 0.61715651 0.11092451 0.89539876 0.14658262 0.08569580 0.87537029 0.46356325 0.35702854 0.87112981 0.22849414 0.34422631 0.83861492 0.53930301 0.62220393 0.17257602 0.38672905 0.86687477 0.09828894 0.30820049 0.81164670 0.12376906 0.61732760 0.59407443 0.36838639 0.14853767 0.59742749 0.42406581 0.46098487 0.84431014 0.34693437 0.22948650 0.83606019 0.35369549 0.53595482 0.62958263 0.67820185 0.38514505 0.87327222 0.60400572 0.30507455 0.81505314 0.65735142 0.65204948 0.60138102 0.86891200 0.14760006 0.58744768 0.92425802 0.46322534 0.85440773 0.84968599 0.22643489 0.83872726 0.85651223 0.54492857 0.96449430 0.38745720 0.65070719 0.53885579 0.22215161 0.65011382 0.56604883 0.51520375 0.70663427 0.06888047 0.01659742 0.10335275 0.07879504 0.03011614 0.43848905 0.29876666 0.24213738 0.26841509 0.30138771 0.18616675 0.55202243 0.15171036 0.27005666 0.10760194 0.15348010 0.27795027 0.41499009 0.41546668 0.49095679 0.26789251 0.35632975 0.43588960 0.59449666 0.46247843 0.31030350 0.18409242 0.44573765 0.37631411 0.48066171 0.22001169 0.43688743 0.19440742 0.19587489 0.40671473 0.51353520 0.26463623 0.07163787 0.35630084 0.15012334 0.07174755 0.63717432 0.01130978 0.14607883 0.33613290 0.89618606 0.23127934 0.65869052 0.04808485 0.52171600 0.10971596 0.06819626 0.52847195 0.43127355 0.30561954 0.74353657 0.26823863 0.38203453 0.68868233 0.56430053 0.16309853 0.76399797 0.10666048 0.14134152 0.77967026 0.41213162 0.41905107 0.99362810 0.26830619 0.37517233 0.94430759 0.59136711 0.47389615 0.81078338 0.18560002 0.43713736 0.87162181 0.48364442 0.23081735 0.93636314 0.19217808 0.18496273 0.86240481 0.51954575 0.27438006 0.57875061 0.35842832 0.02602641 0.64368840 0.32699224 0.92219764 0.53806768 0.67953199 0.55526962 0.98919610 0.10452144 0.57284694 0.08164332 0.44150798 0.81473499 0.19629927 0.25649698 0.78343585 0.20128799 0.55616369 0.64779659 0.23820903 0.10828456 0.65611379 0.32607610 0.41021924 0.87638181 0.44627325 0.28356626 0.92090796 0.42896802 0.58580952 0.97242092 0.33070688 0.18590304 0.94376034 0.32788031 0.48713341 0.71356988 0.40669655 0.19455714 0.70370102 0.43655908 0.51436579 0.75610681 0.09888873 0.35983687 0.66604076 0.10623906 0.65250060 0.50556279 0.18734401 0.33793061 0.39225945 0.14846745 0.66248268 0.55150203 0.49038915 0.10572873 0.58517085 0.58041376 0.43807788 0.82345970 0.69707791 0.25143803 0.83486516 0.71862398 0.58598248 0.65191248 0.73725671 0.10752071 0.64574551 0.83211169 0.41094042 0.88687019 0.94600099 0.28158269 0.88292068 0.97902131 0.59448169 0.98240867 0.83600901 0.18287566 0.93395633 0.82998844 0.48601719 0.72407678 0.91092584 0.19164282 0.69068483 0.90699499 0.51917063 0.77352252 0.62341383 0.35978652 0.66612777 0.58355435 0.65586916 0.51748812 0.68283444 0.33422597 0.42152304 0.59638464 0.67620622 0.54996121 0.34941171 0.69379836 0.54066436 0.27052698 0.58242500 0.83167826 0.78099063 0.69950044 0.12067251 0.36654351 0.67302086 0.17804516 0.64852021 0.63060119 0.67096096 0.50864742 0.76552965 0.44310175 0.58514443 0.76961188 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 0.61421387 0.22640263 0.56025891 0.08056641 0.01466971 0.61890730 0.76949222 0.85835971 0.69492958 0.14836548 0.26996902 0.67430047 0.12164605 0.61237233 0.66154002 0.76743246 0.53059787 0.76056331 0.49555896 0.63367367 0.79926956 0.40786867 0.65176850 0.74140069 position of ions in cartesian coordinates (Angst): 1.22250913 1.26131072 9.04343871 3.61638795 1.20185624 7.19583206 2.94433272 0.85646015 14.26317759 0.95336332 3.86736548 3.50655229 0.88511254 3.71588125 10.83686017 3.39957020 3.60760140 5.35624237 3.34334733 3.37602744 12.55785075 1.23035633 6.14442782 8.94874707 3.67380967 6.07689959 7.18436444 3.23549768 5.75200720 14.45854523 1.08088392 8.72505205 3.43409071 0.83504730 8.52988822 10.86021148 3.47900034 8.48856763 5.35308759 3.35425132 8.17173214 12.63461834 6.06295420 1.68163596 9.06016443 8.44710516 0.95775888 7.22042246 7.90894517 1.20604533 14.46255347 5.78885135 3.58967487 3.47989300 5.82152464 4.13223295 10.79980602 8.22722818 3.38063952 5.37633629 8.14683803 3.44652204 12.55617802 6.13485461 6.60861585 9.02305498 8.50944396 5.88562502 7.14718893 7.94213861 6.40544259 15.27600656 5.86004910 8.46695658 3.45792697 5.72427818 9.00626591 10.85229503 8.32562233 8.27961219 5.30484414 8.17282681 8.34612925 12.76641216 9.39834110 3.77550694 15.24455982 5.25078325 2.16471638 15.23065854 5.51576094 5.02031021 16.55480155 0.67119334 0.16173057 2.42131515 0.76780408 0.29346131 10.27278115 2.91127794 2.35946411 6.28834284 2.93681829 1.81406839 12.93260484 1.47831430 2.63151851 2.52086382 1.49555921 2.70843637 9.72225503 4.04844028 4.78404007 6.27610000 3.47219111 4.24744775 13.92767751 4.50653782 3.02369660 4.31285831 4.34341030 3.66692511 11.26078873 2.14386431 4.25717092 4.55451483 1.90866761 3.96315848 12.03093833 2.57870011 0.69806233 8.34730206 1.46284986 0.69913109 14.92751607 0.11020612 1.42343886 7.87481402 8.73272375 2.25365990 15.43159072 0.46855417 5.08376765 2.57039040 0.66452618 5.14959979 10.10373872 2.97805460 7.24525827 6.28420879 3.72266671 6.71074100 13.22025224 1.58928427 7.44464070 2.49880759 1.37727700 7.59735651 9.65528771 4.08336772 9.68223017 6.28579156 3.65579924 9.20163534 13.85435942 4.61779573 7.90053271 4.34817788 4.25960632 8.49336184 11.33066671 2.24915812 9.12422207 4.50228656 1.80233603 8.40354844 12.17175158 2.67364711 5.63953114 8.39714398 0.25360967 6.27230575 7.66066956 8.98618891 5.24310366 15.91985801 5.41072486 9.63904334 2.44869485 5.58200389 0.79555864 10.34350767 7.93903846 1.91280290 6.00912917 7.63404962 1.96141459 13.02962496 6.31233727 2.32118502 2.53685602 6.39338273 3.17738986 9.61048508 8.53974480 4.34862936 6.64329960 8.97362185 4.18000166 13.72415798 9.47558062 3.22251366 4.35527693 9.19630276 3.19497066 11.41240565 6.95325325 3.96298133 4.55802242 6.85708792 4.25397137 12.05039713 7.36774671 0.96360343 8.43014304 6.49011430 1.03522740 15.28657526 4.92636561 1.82553998 7.91693019 3.82230160 1.44671434 15.52043223 5.37401226 4.77850880 2.47697885 5.70209202 5.65573741 10.26314839 8.02405482 6.79255022 5.89060971 8.13519328 7.00250202 13.72821003 6.35244382 7.18406530 2.51896079 6.29235089 8.10836258 9.62738066 8.64194693 9.21813637 6.59682915 8.60346164 9.53989693 13.92732680 9.57290445 8.14633932 4.28435244 9.10076935 8.08767296 11.38625520 7.05563585 8.87635288 4.48974666 6.73025400 8.83804942 12.16296339 7.53745096 6.07474385 8.42896346 6.49096215 5.68634032 15.36549280 5.04256984 6.65375729 7.83013907 4.10745539 5.81136278 15.84194294 5.35899802 3.40477951 16.25408596 5.26840654 2.63610146 13.64486652 8.10413910 7.61022262 16.38767247 1.17587155 3.57171726 15.76731734 1.73492901 6.31938845 14.77352289 6.53805830 4.95642323 17.93458367 4.31772524 5.70183457 18.03022085 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 5.98509650 2.20613968 13.12556646 0.78506488 0.14294635 14.49956217 7.49817843 8.36413169 16.28058782 1.44572071 2.63066452 15.79729564 1.18535804 5.96715194 15.49834790 7.47810747 5.17031544 17.81823385 4.82888509 6.17471902 18.72503149 3.97440284 6.35104083 17.36929812 -------------------------------------------------------------------------------------------------------- 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 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 1362 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2901 total energy-change (2. order) : 0.4227818E+04 (-0.2387578E+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 = 46137.52680477 -Hartree energ DENC = -76245.17038349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.31494463 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01326352 eigenvalues EBANDS = -1937.92690487 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.81764096 eV energy without entropy = 4227.80437744 energy(sigma->0) = 4227.81321979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4656121E+04 (-0.4560682E+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 = 46137.52680477 -Hartree energ DENC = -76245.17038349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.31494463 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01695618 eigenvalues EBANDS = -6594.05208375 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.30384525 eV energy without entropy = -428.32080144 energy(sigma->0) = -428.30949731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5139263E+03 (-0.5116622E+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 = 46137.52680477 -Hartree energ DENC = -76245.17038349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.31494463 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01632470 eigenvalues EBANDS = -7107.97774121 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.23013419 eV energy without entropy = -942.24645890 energy(sigma->0) = -942.23557576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1231113E+02 (-0.1226429E+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 = 46137.52680477 -Hartree energ DENC = -76245.17038349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.31494463 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01578689 eigenvalues EBANDS = -7120.28833287 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.54126367 eV energy without entropy = -954.55705056 energy(sigma->0) = -954.54652597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4056456E+00 (-0.4051214E+00) number of electron 560.0000005 magnetization augmentation part 51.8876484 magnetization Broyden mixing: rms(total) = 0.81103E+01 rms(broyden)= 0.81047E+01 rms(prec ) = 0.84225E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -76245.17038349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.31494463 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01565184 eigenvalues EBANDS = -7120.69384338 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.94690923 eV energy without entropy = -954.96256107 energy(sigma->0) = -954.95212651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080163E+03 (-0.4698067E+02) number of electron 560.0000005 magnetization augmentation part 42.2516208 magnetization Broyden mixing: rms(total) = 0.37464E+01 rms(broyden)= 0.37441E+01 rms(prec ) = 0.37797E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1343 1.1343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -77561.07727182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.06113538 PAW double counting = 45825.43724256 -45428.75920019 entropy T*S EENTRO = 0.01421985 eigenvalues EBANDS = -5756.85068772 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.93058619 eV energy without entropy = -846.94480603 energy(sigma->0) = -846.93532614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.5026120E+00 (-0.1460253E+01) number of electron 560.0000005 magnetization augmentation part 41.5636659 magnetization Broyden mixing: rms(total) = 0.14563E+01 rms(broyden)= 0.14561E+01 rms(prec ) = 0.14853E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2767 1.2767 1.2767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -77781.17416222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.18113339 PAW double counting = 65341.27818225 -64944.26610057 entropy T*S EENTRO = 0.01739931 eigenvalues EBANDS = -5547.70840209 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.42797418 eV energy without entropy = -846.44537349 energy(sigma->0) = -846.43377395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3898084E+00 (-0.9958910E-01) number of electron 560.0000005 magnetization augmentation part 41.7807316 magnetization Broyden mixing: rms(total) = 0.59653E+00 rms(broyden)= 0.59650E+00 rms(prec ) = 0.61545E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5568 1.0842 1.0842 2.5019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -77890.06536032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.09647582 PAW double counting = 75224.89142244 -74827.91726057 entropy T*S EENTRO = 0.03589966 eigenvalues EBANDS = -5442.32331856 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.03816577 eV energy without entropy = -846.07406543 energy(sigma->0) = -846.05013232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.8681001E-01 (-0.4405012E-01) number of electron 560.0000006 magnetization augmentation part 41.7043533 magnetization Broyden mixing: rms(total) = 0.12568E+00 rms(broyden)= 0.12530E+00 rms(prec ) = 0.14081E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3625 2.5044 1.1072 1.1072 0.7312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78032.64766399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.04047757 PAW double counting = 83085.60894684 -82689.19354075 entropy T*S EENTRO = 0.05440194 eigenvalues EBANDS = -5305.05795312 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.95135576 eV energy without entropy = -846.00575770 energy(sigma->0) = -845.96948974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3579 total energy-change (2. order) : 0.8895222E-02 (-0.9538669E-02) number of electron 560.0000005 magnetization augmentation part 41.6798101 magnetization Broyden mixing: rms(total) = 0.10865E+00 rms(broyden)= 0.10775E+00 rms(prec ) = 0.12525E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2975 2.5343 1.5217 1.0328 1.0328 0.3661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78048.42580298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.34726684 PAW double counting = 82817.69125937 -82421.25304889 entropy T*S EENTRO = 0.05148651 eigenvalues EBANDS = -5289.59759715 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.94246054 eV energy without entropy = -845.99394706 energy(sigma->0) = -845.95962271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3381 total energy-change (2. order) : 0.1599804E-01 (-0.2007141E-02) number of electron 560.0000003 magnetization augmentation part 41.6709935 magnetization Broyden mixing: rms(total) = 0.93950E-01 rms(broyden)= 0.93115E-01 rms(prec ) = 0.10718E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1370 2.5361 1.6114 1.0337 1.0337 0.3752 0.2322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78071.59491763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66699580 PAW double counting = 82551.91792094 -82155.42064116 entropy T*S EENTRO = 0.07598706 eigenvalues EBANDS = -5266.81578326 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92646250 eV energy without entropy = -846.00244956 energy(sigma->0) = -845.95179152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.9564390E-02 (-0.1124688E-02) number of electron 560.0000004 magnetization augmentation part 41.6713201 magnetization Broyden mixing: rms(total) = 0.50461E-01 rms(broyden)= 0.50122E-01 rms(prec ) = 0.65441E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1178 2.5477 1.8606 1.0340 1.0340 0.5480 0.5480 0.2524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78075.52819379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71230867 PAW double counting = 82467.83756088 -82071.31593059 entropy T*S EENTRO = 0.08113561 eigenvalues EBANDS = -5262.94775465 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91689811 eV energy without entropy = -845.99803372 energy(sigma->0) = -845.94394331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3642 total energy-change (2. order) : 0.1434188E-01 (-0.5158904E-03) number of electron 560.0000003 magnetization augmentation part 41.6725188 magnetization Broyden mixing: rms(total) = 0.52237E-01 rms(broyden)= 0.52115E-01 rms(prec ) = 0.72266E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9817 2.5471 1.8585 1.0341 1.0341 0.5438 0.5438 0.2556 0.0367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78085.50839119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78315450 PAW double counting = 82335.08603087 -81938.52231269 entropy T*S EENTRO = 0.11090908 eigenvalues EBANDS = -5253.09592256 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.90255623 eV energy without entropy = -846.01346531 energy(sigma->0) = -845.93952592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.4272896E-02 (-0.4613669E-03) number of electron 560.0000003 magnetization augmentation part 41.6726673 magnetization Broyden mixing: rms(total) = 0.48811E-01 rms(broyden)= 0.48801E-01 rms(prec ) = 0.68251E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0189 2.5526 1.8980 1.0362 1.0362 0.7281 0.7281 0.5211 0.4369 0.2326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78085.61750836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78647390 PAW double counting = 82329.76225160 -81933.19819432 entropy T*S EENTRO = 0.10234188 eigenvalues EBANDS = -5252.98616959 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.90682913 eV energy without entropy = -846.00917101 energy(sigma->0) = -845.94094309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3714 total energy-change (2. order) :-0.2131572E-02 (-0.1877039E-03) number of electron 560.0000004 magnetization augmentation part 41.6732306 magnetization Broyden mixing: rms(total) = 0.44240E-01 rms(broyden)= 0.44222E-01 rms(prec ) = 0.61079E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1310 2.5579 1.2011 2.0629 1.0329 1.0329 1.0369 1.0369 0.5957 0.5187 0.2344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78087.00063190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79890017 PAW double counting = 82315.90578752 -81919.33536483 entropy T*S EENTRO = 0.09222765 eigenvalues EBANDS = -5251.61385507 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.90896070 eV energy without entropy = -846.00118835 energy(sigma->0) = -845.93970325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 4560 total energy-change (2. order) :-0.4604325E-02 (-0.1723067E-03) number of electron 560.0000004 magnetization augmentation part 41.6755761 magnetization Broyden mixing: rms(total) = 0.39043E-01 rms(broyden)= 0.38914E-01 rms(prec ) = 0.48925E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1701 1.4622 2.6610 2.2875 1.0529 1.0529 1.0053 1.0053 0.8067 0.8067 0.4963 0.2343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78100.84787551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87512681 PAW double counting = 82194.98484544 -81798.36909842 entropy T*S EENTRO = 0.07047792 eigenvalues EBANDS = -5237.87101703 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91356502 eV energy without entropy = -845.98404295 energy(sigma->0) = -845.93705766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 4002 total energy-change (2. order) :-0.1508182E-01 (-0.2176729E-02) number of electron 560.0000005 magnetization augmentation part 41.6784045 magnetization Broyden mixing: rms(total) = 0.64062E-01 rms(broyden)= 0.63960E-01 rms(prec ) = 0.71511E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1015 1.5339 2.6433 2.2702 0.9948 0.9948 1.0454 1.0454 0.8077 0.8077 0.4792 0.2343 0.3618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78113.80524209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94186453 PAW double counting = 82141.46041407 -81744.81105525 entropy T*S EENTRO = 0.05699092 eigenvalues EBANDS = -5225.01559478 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92864684 eV energy without entropy = -845.98563776 energy(sigma->0) = -845.94764381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.4092541E-02 (-0.2771319E-02) number of electron 560.0000005 magnetization augmentation part 41.6777067 magnetization Broyden mixing: rms(total) = 0.76911E-01 rms(broyden)= 0.76893E-01 rms(prec ) = 0.84281E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0572 1.4755 2.6484 2.2354 1.0837 1.0837 1.0337 1.0337 0.8033 0.8033 0.5066 0.5066 0.2343 0.2952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78114.48490746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94451971 PAW double counting = 82140.69895144 -81744.05229041 entropy T*S EENTRO = 0.05212152 eigenvalues EBANDS = -5224.33510993 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93273938 eV energy without entropy = -845.98486090 energy(sigma->0) = -845.95011322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.1106589E-02 (-0.3660748E-03) number of electron 560.0000005 magnetization augmentation part 41.6779202 magnetization Broyden mixing: rms(total) = 0.82550E-01 rms(broyden)= 0.82546E-01 rms(prec ) = 0.89723E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0349 1.4610 2.6459 2.2500 0.5676 1.1423 1.1423 1.0400 1.0400 0.8402 0.8402 0.5027 0.5027 0.2343 0.2799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78115.07510133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94785997 PAW double counting = 82147.57725291 -81750.93057895 entropy T*S EENTRO = 0.05652940 eigenvalues EBANDS = -5223.75378373 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93384597 eV energy without entropy = -845.99037537 energy(sigma->0) = -845.95268910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 4146 total energy-change (2. order) :-0.5894297E-02 (-0.1706665E-03) number of electron 560.0000005 magnetization augmentation part 41.6772477 magnetization Broyden mixing: rms(total) = 0.89198E-01 rms(broyden)= 0.89197E-01 rms(prec ) = 0.96886E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1247 1.6625 2.6829 2.4399 1.1796 1.1796 1.1224 1.1224 0.9512 0.9512 0.9321 0.9321 0.2343 0.5220 0.5220 0.4367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78116.34901844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95488622 PAW double counting = 82148.70894867 -81752.06177330 entropy T*S EENTRO = 0.05721921 eigenvalues EBANDS = -5222.49397838 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93974027 eV energy without entropy = -845.99695948 energy(sigma->0) = -845.95881334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 4578 total energy-change (2. order) : 0.1657597E-01 (-0.1135942E-02) number of electron 560.0000005 magnetization augmentation part 41.6789742 magnetization Broyden mixing: rms(total) = 0.67149E-01 rms(broyden)= 0.67138E-01 rms(prec ) = 0.73310E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0980 1.7240 2.6938 2.4318 1.3416 1.3416 0.9439 0.9439 1.1269 1.1269 0.9177 0.9177 0.5216 0.5216 0.2343 0.3902 0.3902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78116.53201746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95401406 PAW double counting = 82113.58047833 -81716.92832197 entropy T*S EENTRO = 0.05121956 eigenvalues EBANDS = -5222.29251258 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92316430 eV energy without entropy = -845.97438386 energy(sigma->0) = -845.94023749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3336 total energy-change (2. order) : 0.5414508E-02 (-0.1455579E-02) number of electron 560.0000005 magnetization augmentation part 41.6773512 magnetization Broyden mixing: rms(total) = 0.45966E-01 rms(broyden)= 0.45957E-01 rms(prec ) = 0.51525E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1351 1.8366 2.7475 2.4592 1.4846 1.4846 1.1454 1.1454 1.1158 1.1158 0.8728 0.8728 0.7083 0.2343 0.5645 0.5645 0.5195 0.4251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78117.27986565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95904823 PAW double counting = 82112.32087578 -81715.66874606 entropy T*S EENTRO = 0.04981616 eigenvalues EBANDS = -5221.54285402 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91774979 eV energy without entropy = -845.96756596 energy(sigma->0) = -845.93435518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 4182 total energy-change (2. order) :-0.2788782E-02 (-0.4261139E-03) number of electron 560.0000005 magnetization augmentation part 41.6769580 magnetization Broyden mixing: rms(total) = 0.38684E-01 rms(broyden)= 0.38679E-01 rms(prec ) = 0.44495E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1478 1.9069 2.8480 2.4675 1.5393 1.5393 1.2538 1.2538 1.1135 1.1135 0.9026 0.9026 0.7688 0.7688 0.2343 0.5395 0.5395 0.5168 0.4517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78124.49455916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98066647 PAW double counting = 82109.79968926 -81713.13903010 entropy T*S EENTRO = 0.04854789 eigenvalues EBANDS = -5214.35982869 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92053858 eV energy without entropy = -845.96908646 energy(sigma->0) = -845.93672120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 4281 total energy-change (2. order) :-0.1097273E-01 (-0.1397724E-02) number of electron 560.0000005 magnetization augmentation part 41.6765564 magnetization Broyden mixing: rms(total) = 0.44309E-01 rms(broyden)= 0.44295E-01 rms(prec ) = 0.51761E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2016 2.9424 2.4866 1.6719 1.6719 1.4451 1.4451 1.5980 1.5980 1.0986 1.0986 0.9158 0.9158 0.8516 0.8516 0.2343 0.5286 0.5286 0.5083 0.4403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78131.43674523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99994117 PAW double counting = 82114.05685593 -81717.39483261 entropy T*S EENTRO = 0.04762571 eigenvalues EBANDS = -5207.44833204 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93151130 eV energy without entropy = -845.97913702 energy(sigma->0) = -845.94738654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 4380 total energy-change (2. order) : 0.1747117E-01 (-0.2180234E-02) number of electron 560.0000005 magnetization augmentation part 41.6795158 magnetization Broyden mixing: rms(total) = 0.36409E-01 rms(broyden)= 0.36371E-01 rms(prec ) = 0.40512E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2325 2.2656 2.2656 3.0169 2.4912 1.4295 1.4295 1.5398 1.5398 1.1092 1.1092 0.9220 0.9220 0.8973 0.8973 0.2343 0.5538 0.5538 0.5192 0.5192 0.4347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78128.34320533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99812726 PAW double counting = 82128.66798249 -81731.98692124 entropy T*S EENTRO = 0.05553088 eigenvalues EBANDS = -5210.54952995 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91404013 eV energy without entropy = -845.96957101 energy(sigma->0) = -845.93255043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 4551 total energy-change (2. order) :-0.3038634E-02 ( 0.2782277E-02) number of electron 560.0000006 magnetization augmentation part 41.6798403 magnetization Broyden mixing: rms(total) = 0.18750E+00 rms(broyden)= 0.18670E+00 rms(prec ) = 0.21578E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1719 3.0376 2.1994 2.1994 2.4903 1.4275 1.4275 1.5566 1.5566 1.1139 1.1139 0.9227 0.9227 0.9051 0.9051 0.2343 0.5535 0.5535 0.5036 0.5036 0.4408 0.0426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78126.54279907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01838989 PAW double counting = 82145.42487869 -81748.74416537 entropy T*S EENTRO = 0.11904891 eigenvalues EBANDS = -5212.43640758 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91707877 eV energy without entropy = -846.03612768 energy(sigma->0) = -845.95676174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.1859833E-01 (-0.6389230E-03) number of electron 560.0000004 magnetization augmentation part 41.6773069 magnetization Broyden mixing: rms(total) = 0.63802E-01 rms(broyden)= 0.62595E-01 rms(prec ) = 0.68190E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 3.1873 1.9180 1.9180 2.5489 1.4740 1.4740 2.0072 1.1783 1.1783 1.0276 1.0276 0.9981 0.9981 0.7927 0.5927 0.5927 0.2343 0.5208 0.5208 0.5026 0.4293 0.1940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78131.49411517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02789862 PAW double counting = 82155.69372636 -81759.01087396 entropy T*S EENTRO = 0.09621699 eigenvalues EBANDS = -5207.45530905 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.89848044 eV energy without entropy = -845.99469743 energy(sigma->0) = -845.93055277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 4596 total energy-change (2. order) :-0.1711512E-01 (-0.2407236E-01) number of electron 560.0000005 magnetization augmentation part 41.6771868 magnetization Broyden mixing: rms(total) = 0.21327E-01 rms(broyden)= 0.20778E-01 rms(prec ) = 0.23021E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1561 3.4346 2.6144 1.7324 1.7324 1.5189 1.5189 1.9370 1.3225 1.3225 1.1274 1.0629 1.0629 0.8906 0.8906 0.7640 0.7640 0.2343 0.5036 0.5036 0.5229 0.5229 0.4401 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78140.43172733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03601064 PAW double counting = 82161.21390840 -81764.53342342 entropy T*S EENTRO = 0.06222203 eigenvalues EBANDS = -5198.50656164 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91559556 eV energy without entropy = -845.97781759 energy(sigma->0) = -845.93633623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 4029 total energy-change (2. order) :-0.9048341E-02 (-0.2280289E-02) number of electron 560.0000005 magnetization augmentation part 41.6769686 magnetization Broyden mixing: rms(total) = 0.27621E-01 rms(broyden)= 0.27552E-01 rms(prec ) = 0.30955E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1680 3.8269 1.6933 1.6933 2.5584 1.5230 1.5230 2.1062 1.3948 1.3948 1.1501 1.1188 1.1188 0.8395 0.8395 0.8651 0.8651 0.2343 0.5487 0.5487 0.5372 0.5372 0.5099 0.4354 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78147.68205798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04405881 PAW double counting = 82155.18057317 -81758.50470392 entropy T*S EENTRO = 0.05142931 eigenvalues EBANDS = -5191.25791905 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92464390 eV energy without entropy = -845.97607321 energy(sigma->0) = -845.94178700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.5464713E-02 (-0.2131058E-02) number of electron 560.0000005 magnetization augmentation part 41.6776094 magnetization Broyden mixing: rms(total) = 0.34294E-01 rms(broyden)= 0.34283E-01 rms(prec ) = 0.38294E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1448 3.8485 2.5869 1.6829 1.6829 1.5232 1.5232 1.9675 1.6485 1.6485 1.0749 1.0749 1.0837 0.8455 0.8455 0.8635 0.8635 0.5553 0.5553 0.2343 0.5330 0.5330 0.5107 0.4386 0.3259 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78151.84244782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05463803 PAW double counting = 82172.33633639 -81775.66650038 entropy T*S EENTRO = 0.05038734 eigenvalues EBANDS = -5187.10649793 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93010861 eV energy without entropy = -845.98049595 energy(sigma->0) = -845.94690439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.2307914E-02 (-0.6391099E-03) number of electron 560.0000005 magnetization augmentation part 41.6770444 magnetization Broyden mixing: rms(total) = 0.36393E-01 rms(broyden)= 0.36390E-01 rms(prec ) = 0.40733E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1416 4.0787 2.5678 1.6894 1.6894 1.5226 1.5226 2.0140 1.6460 1.6460 1.0368 1.0368 1.0291 1.0291 0.6408 0.6408 0.8122 0.8122 0.7399 0.2343 0.5422 0.5422 0.5456 0.5456 0.5116 0.4365 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78152.63025355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05366780 PAW double counting = 82170.55071761 -81773.88500731 entropy T*S EENTRO = 0.05010931 eigenvalues EBANDS = -5186.31562615 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93241653 eV energy without entropy = -845.98252583 energy(sigma->0) = -845.94911963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.1093238E-02 (-0.5836949E-04) number of electron 560.0000005 magnetization augmentation part 41.6772771 magnetization Broyden mixing: rms(total) = 0.35313E-01 rms(broyden)= 0.35313E-01 rms(prec ) = 0.39322E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2031 4.8402 2.7043 1.6983 1.6983 1.5240 1.5240 2.0664 1.8929 1.4055 1.4055 0.9557 0.9557 1.0812 1.0812 0.9418 0.9418 0.8007 0.8007 0.6511 0.6511 0.2343 0.5247 0.5247 0.5080 0.4315 0.4709 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78153.08322277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05662108 PAW double counting = 82170.40575144 -81773.74057630 entropy T*S EENTRO = 0.05043095 eigenvalues EBANDS = -5185.86430345 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93132329 eV energy without entropy = -845.98175424 energy(sigma->0) = -845.94813361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 4533 total energy-change (2. order) : 0.3283213E-02 (-0.3786085E-03) number of electron 560.0000005 magnetization augmentation part 41.6768443 magnetization Broyden mixing: rms(total) = 0.26577E-01 rms(broyden)= 0.26569E-01 rms(prec ) = 0.29716E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2315 5.7578 2.6923 1.6974 1.6974 1.5239 1.5239 2.2282 1.9329 1.4210 1.4210 1.1477 1.1477 1.0775 1.0775 0.8257 0.8257 0.8413 0.8413 0.6568 0.6568 0.2343 0.5603 0.5603 0.5125 0.5125 0.5048 0.4335 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78153.65141946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06355589 PAW double counting = 82174.06207029 -81777.40127380 entropy T*S EENTRO = 0.05487074 eigenvalues EBANDS = -5185.29981950 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92804008 eV energy without entropy = -845.98291082 energy(sigma->0) = -845.94633032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.8173304E-03 (-0.8875064E-03) number of electron 560.0000005 magnetization augmentation part 41.6758475 magnetization Broyden mixing: rms(total) = 0.21978E-01 rms(broyden)= 0.21971E-01 rms(prec ) = 0.24819E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2004 5.8866 2.7015 1.6970 1.6970 1.5238 1.5238 2.2645 1.9846 1.2950 1.2950 1.2100 1.2100 1.0731 1.0731 0.8427 0.8427 0.8035 0.8035 0.6851 0.6851 0.2343 0.5808 0.5808 0.5154 0.5154 0.5050 0.4335 0.1695 0.1783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78154.60924693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06617105 PAW double counting = 82176.91361718 -81780.25645665 entropy T*S EENTRO = 0.05583803 eigenvalues EBANDS = -5184.34275585 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92885741 eV energy without entropy = -845.98469544 energy(sigma->0) = -845.94747008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 3354 total energy-change (2. order) :-0.7741567E-04 (-0.2246182E-04) number of electron 560.0000005 magnetization augmentation part 41.6758561 magnetization Broyden mixing: rms(total) = 0.20702E-01 rms(broyden)= 0.20701E-01 rms(prec ) = 0.23473E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1978 5.8930 2.7593 1.6964 1.6964 2.3816 1.5240 1.5240 1.6806 1.4960 1.4960 0.8074 0.8074 1.0313 1.0313 1.0695 1.0695 0.8197 0.8197 0.8333 0.8333 0.6064 0.6064 0.2343 0.5478 0.5478 0.5076 0.5076 0.5043 0.4332 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78154.88476394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06465351 PAW double counting = 82178.18651534 -81781.53066809 entropy T*S EENTRO = 0.05402358 eigenvalues EBANDS = -5184.06267099 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92893482 eV energy without entropy = -845.98295840 energy(sigma->0) = -845.94694268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 3561 total energy-change (2. order) : 0.1619198E-03 (-0.4404925E-04) number of electron 560.0000005 magnetization augmentation part 41.6761598 magnetization Broyden mixing: rms(total) = 0.18684E-01 rms(broyden)= 0.18684E-01 rms(prec ) = 0.21325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2130 6.0916 1.6962 1.6962 2.6971 1.5241 1.5241 2.4442 1.5912 1.5912 0.9890 0.9890 1.3892 1.3892 1.1128 0.9941 0.9941 0.9336 0.9336 0.8418 0.8418 0.6577 0.6577 0.2343 0.6655 0.5147 0.5147 0.5307 0.5137 0.4314 0.4494 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78154.99460692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06350987 PAW double counting = 82179.75997737 -81783.10491680 entropy T*S EENTRO = 0.05303777 eigenvalues EBANDS = -5183.94974995 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92877290 eV energy without entropy = -845.98181067 energy(sigma->0) = -845.94645216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) :-0.5898410E-03 (-0.4479940E-05) number of electron 560.0000005 magnetization augmentation part 41.6761148 magnetization Broyden mixing: rms(total) = 0.18936E-01 rms(broyden)= 0.18935E-01 rms(prec ) = 0.21652E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2581 6.3417 2.9470 1.6961 1.6961 1.5243 1.5243 2.4546 2.1307 2.1307 1.1763 1.1763 1.3075 1.3075 0.9908 0.9908 1.0794 1.0794 0.8575 0.8575 0.6403 0.6403 0.8139 0.7506 0.7506 0.2343 0.5084 0.5084 0.5219 0.5219 0.4986 0.4328 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78155.37083619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06447750 PAW double counting = 82179.78292522 -81783.12978169 entropy T*S EENTRO = 0.05209438 eigenvalues EBANDS = -5183.57221772 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92936274 eV energy without entropy = -845.98145712 energy(sigma->0) = -845.94672754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 4002 total energy-change (2. order) : 0.3324074E-03 (-0.6171910E-04) number of electron 560.0000005 magnetization augmentation part 41.6759395 magnetization Broyden mixing: rms(total) = 0.16110E-01 rms(broyden)= 0.16110E-01 rms(prec ) = 0.18628E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2292 6.2998 1.6961 1.6961 2.9140 1.5243 1.5243 2.4323 2.1900 2.1900 1.1975 1.1975 1.2612 1.2612 1.0377 1.0377 1.0819 1.0819 0.8257 0.8257 0.7989 0.7669 0.7669 0.6368 0.6368 0.2343 0.5078 0.5078 0.5270 0.5270 0.4329 0.5010 0.1695 0.2761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78155.33099128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06404425 PAW double counting = 82178.62172374 -81781.97003617 entropy T*S EENTRO = 0.05137296 eigenvalues EBANDS = -5183.60911958 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92903033 eV energy without entropy = -845.98040329 energy(sigma->0) = -845.94615465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.9489324E-04 (-0.9872078E-04) number of electron 560.0000005 magnetization augmentation part 41.6762130 magnetization Broyden mixing: rms(total) = 0.14175E-01 rms(broyden)= 0.14174E-01 rms(prec ) = 0.16658E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1962 6.3124 2.9217 1.6961 1.6961 1.5243 1.5243 2.4349 2.1751 2.1751 1.1962 1.1962 1.2632 1.2632 1.0310 1.0310 1.0823 1.0823 0.8253 0.8253 0.8055 0.7722 0.7722 0.6373 0.6373 0.2343 0.5078 0.5078 0.5273 0.5273 0.5014 0.4329 0.0720 0.1695 0.3092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78155.24519749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06332020 PAW double counting = 82177.98698661 -81781.33472219 entropy T*S EENTRO = 0.05127165 eigenvalues EBANDS = -5183.69456999 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92893544 eV energy without entropy = -845.98020710 energy(sigma->0) = -845.94602599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 3012 total energy-change (2. order) :-0.2308655E-04 (-0.6371164E-05) number of electron 560.0000005 magnetization augmentation part 41.6761292 magnetization Broyden mixing: rms(total) = 0.14028E-01 rms(broyden)= 0.14028E-01 rms(prec ) = 0.16517E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1743 6.4450 3.0206 1.6961 1.6961 2.4109 1.5243 1.5243 1.9246 1.9246 1.1906 1.1906 1.4227 1.4227 0.9824 0.9824 1.0708 1.0708 0.8253 0.8253 0.8365 0.7931 0.7931 0.6408 0.6408 0.5078 0.5078 0.5231 0.5231 0.5007 0.2343 0.4329 0.2805 0.2805 0.1695 0.2864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78155.25205951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06329734 PAW double counting = 82178.04430787 -81781.39212157 entropy T*S EENTRO = 0.05127812 eigenvalues EBANDS = -5183.68763654 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92895853 eV energy without entropy = -845.98023665 energy(sigma->0) = -845.94605124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.5675396E-04 (-0.2702455E-06) number of electron 560.0000005 magnetization augmentation part 41.6761163 magnetization Broyden mixing: rms(total) = 0.14268E-01 rms(broyden)= 0.14268E-01 rms(prec ) = 0.16770E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2042 6.3876 2.8612 2.4338 2.4338 1.6961 1.6961 2.4103 1.5243 1.5243 1.2444 1.2444 0.5896 1.2590 1.2590 0.8946 0.8946 1.1592 0.8893 0.8893 0.9570 0.9570 0.8321 0.8321 0.6520 0.6520 0.7652 0.7652 0.2343 0.5090 0.5090 0.5173 0.5173 0.4998 0.4328 0.1695 0.2569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78155.29730023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06369808 PAW double counting = 82177.65197126 -81781.00037790 entropy T*S EENTRO = 0.05133842 eigenvalues EBANDS = -5183.64232066 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92901528 eV energy without entropy = -845.98035370 energy(sigma->0) = -845.94612809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 2580 total energy-change (2. order) : 0.1305121E-03 (-0.2629959E-05) number of electron 560.0000005 magnetization augmentation part 41.6760489 magnetization Broyden mixing: rms(total) = 0.13375E-01 rms(broyden)= 0.13375E-01 rms(prec ) = 0.15844E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2239 6.4392 1.6960 1.6960 2.8392 1.5243 1.5243 2.3072 2.3072 2.4057 1.6071 1.6071 0.7789 1.0347 1.0347 1.3683 1.3683 1.1757 0.9547 0.9547 0.9718 0.8557 0.8557 0.6464 0.6464 0.8003 0.8003 0.7235 0.7235 0.2343 0.5110 0.5110 0.5130 0.5130 0.4989 0.4328 0.1695 0.2556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78155.23405853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06283646 PAW double counting = 82178.12138629 -81781.46868056 entropy T*S EENTRO = 0.05115755 eigenvalues EBANDS = -5183.70550174 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92888477 eV energy without entropy = -845.98004232 energy(sigma->0) = -845.94593729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 3327 total energy-change (2. order) :-0.3986250E-05 (-0.1248471E-04) number of electron 560.0000005 magnetization augmentation part 41.6762731 magnetization Broyden mixing: rms(total) = 0.12808E-01 rms(broyden)= 0.12808E-01 rms(prec ) = 0.15269E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2668 6.5869 3.1918 3.1918 2.7955 1.6960 1.6960 2.3855 1.5243 1.5243 1.7018 1.7018 1.4246 1.4246 0.8629 1.0748 1.0748 1.0264 1.0264 1.0374 1.0374 0.8207 0.8207 0.6470 0.6470 0.7813 0.7813 0.7399 0.2343 0.6362 0.6362 0.5089 0.5089 0.5170 0.5170 0.4328 0.4992 0.1695 0.2554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78155.19456253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06121800 PAW double counting = 82178.86880226 -81782.21380592 entropy T*S EENTRO = 0.05101721 eigenvalues EBANDS = -5183.74553353 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92888876 eV energy without entropy = -845.97990597 energy(sigma->0) = -845.94589449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 4101 total energy-change (2. order) :-0.7748561E-03 (-0.2221955E-04) number of electron 560.0000005 magnetization augmentation part 41.6764152 magnetization Broyden mixing: rms(total) = 0.14681E-01 rms(broyden)= 0.14680E-01 rms(prec ) = 0.17274E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2915 6.8215 3.6487 3.6487 2.7764 1.6960 1.6960 2.3643 2.3643 1.5243 1.5243 0.9070 1.3059 1.3059 1.0858 1.0858 1.4235 1.0247 1.0247 0.9834 0.9834 0.8353 0.8353 0.8877 0.6486 0.6486 0.7102 0.7102 0.7769 0.7417 0.7417 0.2343 0.5107 0.5107 0.5134 0.5134 0.4990 0.4328 0.1695 0.2554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78155.28423915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05618850 PAW double counting = 82181.19836126 -81784.53827360 entropy T*S EENTRO = 0.05047407 eigenvalues EBANDS = -5183.65615044 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92966361 eV energy without entropy = -845.98013768 energy(sigma->0) = -845.94648830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 3642 total energy-change (2. order) :-0.8535658E-03 (-0.9152180E-04) number of electron 560.0000005 magnetization augmentation part 41.6771955 magnetization Broyden mixing: rms(total) = 0.17776E-01 rms(broyden)= 0.17775E-01 rms(prec ) = 0.20603E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2591 6.8085 3.6166 3.6166 1.6960 1.6960 2.7689 2.3461 2.3461 1.5243 1.5243 0.8989 1.3105 1.3105 1.4529 1.0854 1.0854 1.0184 1.0184 1.0018 1.0018 0.8365 0.8365 0.1008 0.9147 0.6486 0.6486 0.7094 0.7094 0.7599 0.7157 0.7157 0.2343 0.5107 0.5107 0.5133 0.5133 0.4990 0.4328 0.1695 0.2554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78155.41343755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05310362 PAW double counting = 82182.48824200 -81785.82578937 entropy T*S EENTRO = 0.05021062 eigenvalues EBANDS = -5183.52682226 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93051718 eV energy without entropy = -845.98072780 energy(sigma->0) = -845.94725405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.9454089E-04 (-0.6777090E-04) number of electron 560.0000005 magnetization augmentation part 41.6773050 magnetization Broyden mixing: rms(total) = 0.17907E-01 rms(broyden)= 0.17907E-01 rms(prec ) = 0.20743E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2326 6.7933 3.5928 3.5928 2.7488 1.6960 1.6960 2.3488 2.3488 1.5243 1.5243 0.9048 1.5314 1.3081 1.3081 1.0862 1.0862 1.0162 1.0162 0.9856 0.9856 0.8370 0.8370 0.8308 0.8308 0.6486 0.6486 0.6987 0.6987 0.7178 0.7178 0.2343 0.5109 0.5109 0.5130 0.5130 0.4991 0.4328 0.1683 0.1683 0.1695 0.2555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78155.36720613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05337974 PAW double counting = 82182.20343902 -81785.54129132 entropy T*S EENTRO = 0.05024755 eigenvalues EBANDS = -5183.57296726 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93042264 eV energy without entropy = -845.98067019 energy(sigma->0) = -845.94717182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 2157 total energy-change (2. order) :-0.8644567E-04 (-0.1524208E-05) number of electron 560.0000005 magnetization augmentation part 41.6773151 magnetization Broyden mixing: rms(total) = 0.18056E-01 rms(broyden)= 0.18056E-01 rms(prec ) = 0.20915E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2147 6.8111 3.5523 3.5523 1.6960 1.6960 2.7668 2.3752 2.3752 1.5243 1.5243 0.9113 1.5158 1.3077 1.3077 1.0863 1.0863 0.3447 0.3447 0.9993 0.9993 0.9982 0.9982 0.8403 0.8403 0.6484 0.6484 0.8211 0.8211 0.6953 0.6953 0.7266 0.7266 0.5107 0.5107 0.5133 0.5133 0.4990 0.4328 0.2343 0.1398 0.1695 0.2554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78155.39123436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05318266 PAW double counting = 82182.28880743 -81785.62668673 entropy T*S EENTRO = 0.05023384 eigenvalues EBANDS = -5183.54878769 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93050908 eV energy without entropy = -845.98074292 energy(sigma->0) = -845.94725369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 1932 total energy-change (2. order) :-0.3369878E-04 (-0.7022754E-06) number of electron 560.0000005 magnetization augmentation part 41.6773366 magnetization Broyden mixing: rms(total) = 0.18211E-01 rms(broyden)= 0.18211E-01 rms(prec ) = 0.21086E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1895 6.8029 3.5543 3.5543 2.7635 2.3756 2.3756 1.6960 1.6960 1.5243 1.5243 1.5179 0.9106 1.3071 1.3071 1.0865 1.0865 0.9979 0.9979 1.0002 1.0002 0.8398 0.8398 0.6485 0.6485 0.8231 0.8231 0.6957 0.6957 0.7246 0.7246 0.3397 0.3397 0.1209 0.5107 0.5107 0.5133 0.5133 0.4990 0.4328 0.2343 0.1684 0.1695 0.2554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78155.40595400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05312145 PAW double counting = 82182.23164431 -81785.56954596 entropy T*S EENTRO = 0.05022952 eigenvalues EBANDS = -5183.53401386 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93054278 eV energy without entropy = -845.98077230 energy(sigma->0) = -845.94728596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 1716 total energy-change (2. order) : 0.8792114E-05 (-0.1584518E-06) number of electron 560.0000005 magnetization augmentation part 41.6773366 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.52680477 -Hartree energ DENC = -78155.40404951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05309101 PAW double counting = 82182.20998942 -81785.54789311 entropy T*S EENTRO = 0.05023104 eigenvalues EBANDS = -5183.53587858 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93053399 eV energy without entropy = -845.98076503 energy(sigma->0) = -845.94727767 -------------------------------------------------------------------------------------------------------- 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 -90.1177 2 -90.2143 3 -89.8505 4 -90.0639 5 -89.7406 6 -90.2324 7 -89.9586 8 -89.9926 9 -90.1579 10 -89.5110 11 -90.0606 12 -90.1709 13 -90.2281 14 -89.9378 15 -90.2696 16 -90.1978 17 -90.8382 18 -90.0633 19 -90.1172 20 -90.2067 21 -90.1298 22 -90.0599 23 -90.0936 24 -90.2734 25 -90.0522 26 -90.2964 27 -90.2117 28 -90.9354 29 -90.4435 30 -90.2153 31 -90.4065 32 -75.6739 33 -76.0845 34 -76.1143 35 -75.5892 36 -76.6112 37 -75.8636 38 -76.1087 39 -75.3752 40 -76.1181 41 -75.9420 42 -76.1329 43 -75.2970 44 -76.0547 45 -75.9902 46 -76.0685 47 -76.3892 48 -75.6236 49 -75.7079 50 -76.0748 51 -75.6930 52 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-3.0214 2.00000 256 -3.0053 2.00000 257 -2.9849 2.00000 258 -2.9541 2.00000 259 -2.9343 2.00000 260 -2.8888 2.00000 261 -2.8879 2.00000 262 -2.8780 2.00000 263 -2.8763 2.00000 264 -2.8102 2.00000 265 -2.7987 2.00000 266 -2.7549 2.00000 267 -2.7130 2.00000 268 -2.7013 2.00000 269 -2.6904 2.00000 270 -2.6482 2.00001 271 -2.6058 2.00003 272 -2.5881 2.00005 273 -2.5787 2.00006 274 -2.5322 2.00024 275 -2.5075 2.00047 276 -2.4875 2.00078 277 -2.2821 2.03681 278 -2.1480 2.05646 279 -2.1285 2.03407 280 -2.0538 1.80416 281 2.7786 -0.00000 282 3.0227 -0.00000 283 3.6016 0.00000 284 3.9833 0.00000 285 4.2695 0.00000 286 4.2898 0.00000 287 4.5311 0.00000 288 4.7038 0.00000 289 4.7858 0.00000 290 4.9385 0.00000 291 4.9955 0.00000 292 5.0584 0.00000 293 5.1164 0.00000 294 5.2227 0.00000 295 5.2320 0.00000 296 5.3650 0.00000 297 5.4016 0.00000 298 5.4363 0.00000 299 5.4912 0.00000 300 5.6553 0.00000 301 5.6616 0.00000 302 5.7350 0.00000 303 5.7950 0.00000 304 5.9312 0.00000 305 5.9440 0.00000 306 5.9925 0.00000 307 6.0332 0.00000 308 6.1019 0.00000 309 6.1472 0.00000 310 6.1851 0.00000 311 6.2008 0.00000 312 6.2401 0.00000 313 6.3468 0.00000 314 6.3820 0.00000 315 6.3905 0.00000 316 6.4635 0.00000 317 6.4748 0.00000 318 6.5344 0.00000 319 6.5482 0.00000 320 6.5812 0.00000 321 6.6058 0.00000 322 6.6190 0.00000 323 6.6485 0.00000 324 6.6960 0.00000 325 6.7133 0.00000 326 6.7283 0.00000 327 6.7741 0.00000 328 6.8177 0.00000 329 6.8396 0.00000 330 6.8656 0.00000 331 6.9070 0.00000 332 6.9429 0.00000 333 6.9462 0.00000 334 6.9804 0.00000 335 7.0228 0.00000 336 7.0651 0.00000 337 7.0958 0.00000 338 7.1040 0.00000 339 7.1141 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -22.3282 2.00000 2 -22.0479 2.00000 3 -21.6599 2.00000 4 -21.6292 2.00000 5 -21.5369 2.00000 6 -21.4989 2.00000 7 -21.4104 2.00000 8 -21.3813 2.00000 9 -21.3684 2.00000 10 -21.2756 2.00000 11 -21.2607 2.00000 12 -21.2399 2.00000 13 -21.2261 2.00000 14 -21.1784 2.00000 15 -21.1130 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 19.187 26.775 -0.002 -0.002 -0.001 -0.004 -0.003 -0.002 26.775 37.368 -0.003 -0.002 -0.002 -0.006 -0.004 -0.003 -0.002 -0.003 4.280 -0.000 0.000 7.982 -0.000 0.000 -0.002 -0.002 -0.000 4.280 -0.000 -0.000 7.981 -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 14.895 -0.001 0.000 -0.003 -0.004 -0.000 7.981 -0.000 -0.001 14.895 -0.001 -0.002 -0.003 0.000 -0.000 7.982 0.000 -0.001 14.895 total augmentation occupancy for first ion, spin component: 1 13.356 -7.078 0.194 -0.001 0.075 -0.080 -0.002 -0.033 -7.078 3.881 -0.113 0.004 -0.042 0.045 0.000 0.019 0.194 -0.113 5.979 0.059 -0.119 -1.967 -0.015 0.046 -0.001 0.004 0.059 6.440 0.021 -0.015 -2.147 -0.009 0.075 -0.042 -0.119 0.021 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-.153E-01 -.438E-01 0.509E+02 -.853E+02 -.110E+03 -.545E+02 0.905E+02 0.105E+03 0.288E+01 -.496E+01 0.538E+01 0.137E-01 -.194E-01 -.280E-01 ----------------------------------------------------------------------------------------------- -.109E+03 -.886E+02 0.849E+02 0.568E-13 -.199E-12 0.233E-11 0.109E+03 0.886E+02 -.933E+02 0.604E-01 0.144E+00 0.848E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.22251 1.26131 9.04344 0.014157 0.141140 0.259679 3.61639 1.20186 7.19583 -0.067084 -0.045158 0.107204 2.94433 0.85646 14.26318 0.023026 0.058058 -0.113259 0.95336 3.86737 3.50655 -0.010930 -0.029151 0.124178 0.88511 3.71588 10.83686 -0.082452 0.475435 -0.462607 3.39957 3.60760 5.35624 0.000009 0.009094 0.083499 3.34335 3.37603 12.55785 -0.170165 -0.116998 0.253798 1.23036 6.14443 8.94875 -0.127624 -0.229810 0.430254 3.67381 6.07690 7.18436 -0.026380 -0.001387 0.227316 3.23550 5.75201 14.45855 0.080843 0.077154 0.174351 1.08088 8.72505 3.43409 0.002066 -0.020558 0.115228 0.83505 8.52989 10.86021 0.425873 -0.231167 0.131206 3.47900 8.48857 5.35309 0.003184 -0.042914 0.102302 3.35425 8.17173 12.63462 -0.018035 -0.072405 0.055107 6.06295 1.68164 9.06016 0.020801 -0.023762 -0.036182 8.44711 0.95776 7.22042 0.089176 -0.002978 0.071545 7.90895 1.20605 14.46255 -0.089707 0.005584 0.038911 5.78885 3.58967 3.47989 0.043468 -0.033916 0.116958 5.82152 4.13223 10.79981 -0.308195 0.820157 -0.077166 8.22723 3.38064 5.37634 0.018503 0.039050 0.081734 8.14684 3.44652 12.55618 -0.058695 0.001773 0.040793 6.13485 6.60862 9.02305 -0.071712 -0.059273 0.287107 8.50944 5.88563 7.14719 0.090566 0.042255 0.206359 7.94214 6.40544 15.27601 -0.060147 -0.067932 0.014625 5.86005 8.46696 3.45793 0.044100 -0.002635 0.134621 5.72428 9.00627 10.85230 0.271198 -0.683517 0.683383 8.32562 8.27961 5.30484 -0.010801 -0.003322 0.071276 8.17283 8.34613 12.76641 -0.026096 -0.083734 0.180175 9.39834 3.77551 15.24456 -0.036277 0.086953 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0.007508 -0.015057 0.66453 5.14960 10.10374 -0.279280 0.221389 -0.560556 2.97805 7.24526 6.28421 -0.017273 0.096239 -0.100524 3.72267 6.71074 13.22025 -0.007059 0.006913 -0.161211 1.58928 7.44464 2.49881 0.010119 0.000269 -0.037336 1.37728 7.59736 9.65529 -0.041367 0.100226 -0.075635 4.08337 9.68223 6.28579 0.016272 -0.073714 -0.069045 3.65580 9.20164 13.85436 -0.034521 0.006738 0.024669 4.61780 7.90053 4.34818 0.045326 0.008688 -0.049664 4.25961 8.49336 11.33067 0.284175 0.070524 -0.271813 2.24916 9.12422 4.50229 -0.075594 0.028591 -0.069465 1.80234 8.40355 12.17175 -0.003112 -0.006939 -0.042083 2.67365 5.63953 8.39714 0.106712 0.028852 -0.167179 0.25361 6.27231 7.66067 -0.062463 0.061504 -0.179028 8.98619 5.24310 15.91986 0.009291 0.032700 -0.053995 5.41072 9.63904 2.44869 0.005220 -0.008045 -0.032932 5.58200 0.79556 10.34351 0.095249 -0.016879 0.159922 7.93904 1.91280 6.00913 -0.030733 0.063621 -0.046141 7.63405 1.96141 13.02962 0.019916 -0.002027 0.024543 6.31234 2.32119 2.53686 -0.016837 0.007859 -0.024609 6.39338 3.17739 9.61049 0.087081 -0.100091 0.101249 8.53974 4.34863 6.64330 -0.020579 -0.128802 -0.127036 8.97362 4.18000 13.72416 0.017397 0.042435 0.018780 9.47558 3.22251 4.35528 0.094389 -0.015426 -0.080576 9.19630 3.19497 11.41241 1.119204 -0.347356 -1.855089 6.95325 3.96298 4.55802 -0.076253 0.015790 -0.060207 6.85709 4.25397 12.05040 0.020420 0.021753 -0.028957 7.36775 0.96360 8.43014 -0.049593 0.012096 -0.011096 6.49011 1.03523 15.28658 -0.028343 -0.027960 -0.055716 4.92637 1.82554 7.91693 0.029150 0.004217 -0.005739 3.82230 1.44671 15.52043 -0.058062 -0.005056 -0.105620 5.37401 4.77851 2.47698 -0.010957 0.013101 -0.055421 5.70209 5.65574 10.26315 -0.186668 0.100837 -0.425263 8.02405 6.79255 5.89061 -0.035331 0.083323 -0.087006 8.13519 7.00250 13.72821 0.007475 0.023129 0.083293 6.35244 7.18407 2.51896 0.010843 0.005627 -0.031016 6.29235 8.10836 9.62738 0.007291 0.082690 -0.144839 8.64195 9.21814 6.59683 0.004331 -0.070855 -0.076570 8.60346 9.53990 13.92733 -0.021223 0.021099 -0.029153 9.57290 8.14634 4.28435 0.110408 -0.006018 -0.075688 9.10077 8.08767 11.38626 -0.789888 0.407621 1.765284 7.05564 8.87635 4.48975 -0.090378 0.044067 -0.078961 6.73025 8.83805 12.16296 0.032673 0.010820 -0.016379 7.53745 6.07474 8.42896 0.013204 -0.018936 -0.100171 6.49096 5.68634 15.36549 0.126358 -0.005225 -0.033155 5.04257 6.65376 7.83014 -0.037115 0.014715 -0.137230 4.10746 5.81136 15.84194 0.440353 -0.171036 -0.416106 5.35900 3.40478 16.25409 0.056339 0.009373 0.029646 5.26841 2.63610 13.64487 -0.001718 -0.086460 0.068106 8.10414 7.61022 16.38767 -0.005842 0.003833 -0.069661 1.17587 3.57172 15.76732 0.057381 0.023579 0.023244 1.73493 6.31939 14.77352 -0.146268 0.038052 0.004342 6.53806 4.95642 17.93458 -0.144511 0.317553 -0.465494 4.31773 5.70183 18.03022 0.181891 0.138580 1.093317 0.97890 1.10553 2.51757 -0.002931 -0.026905 -0.005838 1.91994 2.91559 1.70414 0.005160 -0.017410 0.013573 0.90863 5.97807 2.57133 0.000631 -0.011183 0.003390 2.02044 7.69333 1.66475 -0.002684 -0.017905 0.032816 5.74587 0.83143 2.53578 0.004839 -0.010237 -0.017644 6.68857 2.58671 1.68167 0.002955 -0.009344 0.009785 5.74850 5.70069 2.54215 0.014315 0.010690 0.002831 6.74205 7.43679 1.66582 0.009209 -0.019109 0.020725 5.98510 2.20614 13.12557 -0.025612 0.008929 -0.007574 0.78506 0.14295 14.49956 -0.077189 -0.038685 -0.014939 7.49818 8.36413 16.28059 0.083991 0.010534 0.010844 1.44572 2.63066 15.79730 0.018228 -0.009658 -0.020240 1.18536 5.96715 15.49835 0.213646 -0.024512 -0.007895 7.47811 5.17032 17.81823 0.086574 -0.065619 -0.222131 4.82889 6.17472 18.72503 0.034736 -0.446031 -0.138431 3.97440 6.35104 17.36930 -0.764261 0.184506 -0.051420 ----------------------------------------------------------------------------------- total drift: 0.076771 0.064841 0.039606 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.9305339897 eV energy without entropy= -845.9807650272 energy(sigma->0) = -845.94727767 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.986 0.503 2.120 4 0.627 0.982 0.503 2.113 5 0.625 0.999 0.532 2.156 6 0.619 0.975 0.509 2.103 7 0.607 0.934 0.479 2.020 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.625 0.980 0.504 2.109 11 0.626 0.983 0.505 2.114 12 0.620 0.980 0.515 2.115 13 0.619 0.974 0.508 2.101 14 0.624 0.987 0.518 2.128 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.950 0.474 2.043 18 0.629 0.983 0.501 2.112 19 0.622 0.987 0.520 2.129 20 0.617 0.981 0.519 2.118 21 0.637 1.034 0.559 2.230 22 0.619 0.988 0.526 2.134 23 0.621 0.988 0.524 2.133 24 0.618 0.936 0.460 2.014 25 0.629 0.983 0.501 2.112 26 0.616 0.967 0.503 2.085 27 0.617 0.980 0.518 2.116 28 0.599 0.891 0.431 1.922 29 0.624 0.959 0.477 2.059 30 0.624 0.970 0.490 2.085 31 0.589 0.863 0.419 1.870 32 1.239 2.979 0.009 4.227 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.235 2.976 0.006 4.217 36 1.238 2.973 0.010 4.221 37 1.234 3.000 0.006 4.240 38 1.233 2.996 0.005 4.234 39 1.236 3.008 0.006 4.250 40 1.235 2.990 0.006 4.231 41 1.233 2.982 0.005 4.220 42 1.234 2.992 0.005 4.231 43 1.237 3.007 0.006 4.251 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.005 0.005 4.240 47 1.237 2.962 0.006 4.204 48 1.239 2.973 0.009 4.221 49 1.232 3.000 0.005 4.237 50 1.235 2.988 0.006 4.229 51 1.235 2.990 0.006 4.231 52 1.238 2.973 0.010 4.221 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.988 0.007 4.236 56 1.235 2.991 0.006 4.231 57 1.232 3.001 0.005 4.239 58 1.234 2.993 0.005 4.232 59 1.233 2.991 0.005 4.229 60 1.236 2.989 0.006 4.231 61 1.233 3.002 0.005 4.240 62 1.241 2.946 0.006 4.193 63 1.239 2.972 0.009 4.220 64 1.235 2.992 0.006 4.232 65 1.234 2.998 0.006 4.237 66 1.242 2.990 0.007 4.239 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.998 0.007 4.246 71 1.230 3.007 0.005 4.241 72 1.233 3.023 0.006 4.261 73 1.232 2.996 0.005 4.234 74 1.238 2.998 0.006 4.242 75 1.232 3.005 0.005 4.242 76 1.240 2.952 0.006 4.198 77 1.231 3.005 0.005 4.241 78 1.244 2.971 0.008 4.222 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.240 81 1.235 2.995 0.006 4.236 82 1.229 2.964 0.004 4.198 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.233 2.946 0.005 4.185 87 1.229 3.011 0.004 4.245 88 1.238 2.957 0.006 4.201 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.232 3.008 0.005 4.244 92 1.240 2.972 0.006 4.218 93 1.231 3.007 0.005 4.243 94 1.239 2.962 0.005 4.206 95 1.229 2.994 0.005 4.227 96 1.246 2.979 0.010 4.236 97 1.245 2.949 0.011 4.205 98 1.245 2.958 0.011 4.215 99 1.240 2.964 0.010 4.214 100 1.247 2.932 0.010 4.188 101 1.255 2.954 0.015 4.224 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.155 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.154 0.006 0.000 0.160 116 0.151 0.005 0.000 0.156 117 0.145 0.006 0.000 0.151 -------------------------------------------------- tot 108.10 239.20 16.06 363.36 total amount of memory used by VASP MPI-rank0 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. 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): 1130.845 User time (sec): 865.451 System time (sec): 265.394 Elapsed time (sec): 1132.057 Maximum memory used (kb): 957324. Average memory used (kb): N/A Minor page faults: 415577 Major page faults: 0 Voluntary context switches: 36492