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 14:17:49 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 1.63 45 1.64 35 1.64 78 1.65 4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.091 0.381 0.463- 43 1.59 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 1.65 41 1.67 8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.332 0.591 0.617- 39 1.61 94 1.63 99 1.63 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 0.838 0.539- 51 1.61 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 0.811 0.124 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.597 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.836 0.354 0.536- 72 1.57 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 0.814 0.657 0.652- 92 1.62 97 1.64 82 1.67 62 1.69 25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.839 0.856 0.545- 90 1.64 82 1.65 88 1.69 86 1.72 29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.539 0.223 0.650- 95 1.61 78 1.63 96 1.65 76 1.68 31 0.566 0.515 0.707- 95 1.65 92 1.67 100 1.72 94 1.76 101 2.01 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 1.65 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 1.67 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 1.64 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 1.61 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- 14 1.62 3 1.63 56 0.474 0.811 0.186- 13 1.63 25 1.63 57 0.437 0.872 0.484- 14 1.62 26 1.62 58 0.231 0.936 0.192- 13 1.62 11 1.63 59 0.185 0.862 0.520- 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 0.202 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 0.107 0.653- 17 1.65 30 1.68 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.392 0.149 0.662- 30 1.63 3 1.65 79 0.552 0.490 0.106- 108 1.00 18 1.61 80 0.585 0.580 0.438- 19 1.62 22 1.62 81 0.823 0.697 0.251- 23 1.62 27 1.63 82 0.835 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 0.595- 17 1.66 28 1.72 87 0.982 0.836 0.183- 27 1.62 11 1.62 88 0.934 0.830 0.486- 12 1.63 28 1.69 89 0.724 0.911 0.192- 27 1.62 25 1.63 90 0.691 0.907 0.519- 28 1.64 26 1.66 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.666 0.583 0.656- 24 1.62 31 1.67 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.422 0.597 0.676- 10 1.63 31 1.76 95 0.550 0.350 0.694- 30 1.61 31 1.65 96 0.541 0.270 0.582- 110 0.98 30 1.65 97 0.832 0.781 0.699- 112 0.97 24 1.64 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 0.672 0.510 0.765- 115 0.97 31 1.72 101 0.443 0.583 0.769- 116 0.97 117 0.98 31 2.01 102 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 0.080 0.015 0.619- 45 0.98 112 0.770 0.858 0.695- 97 0.97 113 0.148 0.270 0.674- 98 0.98 114 0.123 0.612 0.662- 99 0.98 115 0.769 0.531 0.760- 100 0.97 116 0.495 0.634 0.798- 101 0.97 117 0.406 0.652 0.743- 101 0.98 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 0.302013200 0.087967350 0.608663570 0.097837850 0.396884080 0.149675610 0.090833690 0.381338180 0.462566510 0.348877110 0.370226080 0.228628800 0.342839720 0.346183340 0.536152070 0.126263950 0.630565070 0.381973250 0.377020630 0.623635060 0.306661370 0.331880260 0.590670340 0.617100560 0.110924510 0.895398760 0.146582620 0.085695800 0.875370290 0.463563250 0.357028540 0.871129810 0.228494140 0.344288760 0.838167290 0.539366330 0.622203930 0.172576020 0.386729050 0.866874770 0.098288940 0.308200490 0.811247380 0.123964480 0.617432060 0.594074430 0.368386390 0.148537670 0.597427490 0.424065810 0.460984870 0.844310140 0.346934370 0.229486500 0.836116640 0.353766820 0.535933350 0.629582630 0.678201850 0.385145050 0.873272220 0.604005720 0.305074550 0.814450370 0.657330420 0.652261520 0.601381020 0.868912000 0.147600060 0.587447680 0.924258020 0.463225340 0.854407730 0.849685990 0.226434890 0.838689200 0.856380200 0.545056560 0.964498780 0.387852990 0.650743770 0.538797650 0.222988170 0.650248340 0.565952790 0.515330100 0.706517800 0.068880470 0.016597420 0.103352750 0.078795040 0.030116140 0.438489050 0.298766660 0.242137380 0.268415090 0.301167800 0.185942100 0.551787440 0.151710360 0.270056660 0.107601940 0.153480100 0.277950270 0.414990090 0.415466680 0.490956790 0.267892510 0.355930330 0.436145340 0.594462390 0.462478430 0.310303500 0.184092420 0.445737650 0.376314110 0.480661710 0.220011690 0.436887430 0.194407420 0.195807710 0.406619680 0.513522220 0.264636230 0.071637870 0.356300840 0.149620590 0.071776540 0.637316790 0.011309780 0.146078830 0.336132900 0.896390280 0.231323150 0.658764150 0.048084850 0.521716000 0.109715960 0.068196260 0.528471950 0.431273550 0.305619540 0.743536570 0.268238630 0.382171160 0.688503230 0.564210730 0.163098530 0.763997970 0.106660480 0.141341520 0.779670260 0.412131620 0.419051070 0.993628100 0.268306190 0.375362100 0.944018100 0.591304060 0.473896150 0.810783380 0.185600020 0.437137360 0.871621810 0.483644420 0.230817350 0.936363140 0.192178080 0.184920690 0.862221030 0.519549170 0.274380060 0.578750610 0.358428320 0.026026410 0.643688400 0.326992240 0.922064240 0.538384520 0.679589550 0.555269620 0.989196100 0.104521440 0.572846940 0.081643320 0.441507980 0.814734990 0.196299270 0.256496980 0.783350740 0.201580850 0.556170070 0.647796590 0.238209030 0.108284560 0.656113790 0.326076100 0.410219240 0.876381810 0.446273250 0.283566260 0.920953530 0.428942860 0.585784270 0.972420920 0.330706880 0.185903040 0.943760340 0.327880310 0.487133410 0.713569880 0.406696550 0.194557140 0.703710980 0.436672300 0.514375640 0.756106810 0.098888730 0.359836870 0.665624060 0.106789270 0.652565170 0.505562790 0.187344010 0.337930610 0.392214330 0.148682490 0.662469820 0.551502030 0.490389150 0.105728730 0.585170850 0.580413760 0.438077880 0.823459700 0.697077910 0.251438030 0.834984240 0.718782940 0.586177280 0.651912480 0.737256710 0.107520710 0.645745510 0.832111690 0.410940420 0.886870190 0.946000990 0.281582690 0.882529100 0.978902340 0.594555340 0.982408670 0.836009010 0.182875660 0.933956330 0.829988440 0.486017190 0.724076780 0.910925840 0.191642820 0.690591920 0.907067740 0.519176230 0.773522520 0.623413830 0.359786520 0.666376790 0.583383060 0.656389460 0.517488120 0.682834440 0.334225970 0.422355770 0.596641650 0.675645150 0.550123490 0.349558810 0.693991950 0.540562580 0.270231880 0.582474980 0.832034190 0.781086790 0.699402850 0.120710830 0.366679990 0.673040100 0.178311960 0.648967180 0.630711820 0.672144540 0.509941570 0.765230070 0.443160860 0.582930640 0.769415420 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 0.614113170 0.226291660 0.560244060 0.080245330 0.014514550 0.618852930 0.769891990 0.858455100 0.694944500 0.148402810 0.270037850 0.674254550 0.122634010 0.611995670 0.661707180 0.769059380 0.530598330 0.759840410 0.494728100 0.634086350 0.797838900 0.405689370 0.651638700 0.743027720 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 0.30201320 0.08796735 0.60866357 0.09783785 0.39688408 0.14967561 0.09083369 0.38133818 0.46256651 0.34887711 0.37022608 0.22862880 0.34283972 0.34618334 0.53615207 0.12626395 0.63056507 0.38197325 0.37702063 0.62363506 0.30666137 0.33188026 0.59067034 0.61710056 0.11092451 0.89539876 0.14658262 0.08569580 0.87537029 0.46356325 0.35702854 0.87112981 0.22849414 0.34428876 0.83816729 0.53936633 0.62220393 0.17257602 0.38672905 0.86687477 0.09828894 0.30820049 0.81124738 0.12396448 0.61743206 0.59407443 0.36838639 0.14853767 0.59742749 0.42406581 0.46098487 0.84431014 0.34693437 0.22948650 0.83611664 0.35376682 0.53593335 0.62958263 0.67820185 0.38514505 0.87327222 0.60400572 0.30507455 0.81445037 0.65733042 0.65226152 0.60138102 0.86891200 0.14760006 0.58744768 0.92425802 0.46322534 0.85440773 0.84968599 0.22643489 0.83868920 0.85638020 0.54505656 0.96449878 0.38785299 0.65074377 0.53879765 0.22298817 0.65024834 0.56595279 0.51533010 0.70651780 0.06888047 0.01659742 0.10335275 0.07879504 0.03011614 0.43848905 0.29876666 0.24213738 0.26841509 0.30116780 0.18594210 0.55178744 0.15171036 0.27005666 0.10760194 0.15348010 0.27795027 0.41499009 0.41546668 0.49095679 0.26789251 0.35593033 0.43614534 0.59446239 0.46247843 0.31030350 0.18409242 0.44573765 0.37631411 0.48066171 0.22001169 0.43688743 0.19440742 0.19580771 0.40661968 0.51352222 0.26463623 0.07163787 0.35630084 0.14962059 0.07177654 0.63731679 0.01130978 0.14607883 0.33613290 0.89639028 0.23132315 0.65876415 0.04808485 0.52171600 0.10971596 0.06819626 0.52847195 0.43127355 0.30561954 0.74353657 0.26823863 0.38217116 0.68850323 0.56421073 0.16309853 0.76399797 0.10666048 0.14134152 0.77967026 0.41213162 0.41905107 0.99362810 0.26830619 0.37536210 0.94401810 0.59130406 0.47389615 0.81078338 0.18560002 0.43713736 0.87162181 0.48364442 0.23081735 0.93636314 0.19217808 0.18492069 0.86222103 0.51954917 0.27438006 0.57875061 0.35842832 0.02602641 0.64368840 0.32699224 0.92206424 0.53838452 0.67958955 0.55526962 0.98919610 0.10452144 0.57284694 0.08164332 0.44150798 0.81473499 0.19629927 0.25649698 0.78335074 0.20158085 0.55617007 0.64779659 0.23820903 0.10828456 0.65611379 0.32607610 0.41021924 0.87638181 0.44627325 0.28356626 0.92095353 0.42894286 0.58578427 0.97242092 0.33070688 0.18590304 0.94376034 0.32788031 0.48713341 0.71356988 0.40669655 0.19455714 0.70371098 0.43667230 0.51437564 0.75610681 0.09888873 0.35983687 0.66562406 0.10678927 0.65256517 0.50556279 0.18734401 0.33793061 0.39221433 0.14868249 0.66246982 0.55150203 0.49038915 0.10572873 0.58517085 0.58041376 0.43807788 0.82345970 0.69707791 0.25143803 0.83498424 0.71878294 0.58617728 0.65191248 0.73725671 0.10752071 0.64574551 0.83211169 0.41094042 0.88687019 0.94600099 0.28158269 0.88252910 0.97890234 0.59455534 0.98240867 0.83600901 0.18287566 0.93395633 0.82998844 0.48601719 0.72407678 0.91092584 0.19164282 0.69059192 0.90706774 0.51917623 0.77352252 0.62341383 0.35978652 0.66637679 0.58338306 0.65638946 0.51748812 0.68283444 0.33422597 0.42235577 0.59664165 0.67564515 0.55012349 0.34955881 0.69399195 0.54056258 0.27023188 0.58247498 0.83203419 0.78108679 0.69940285 0.12071083 0.36667999 0.67304010 0.17831196 0.64896718 0.63071182 0.67214454 0.50994157 0.76523007 0.44316086 0.58293064 0.76941542 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 0.61411317 0.22629166 0.56024406 0.08024533 0.01451455 0.61885293 0.76989199 0.85845510 0.69494450 0.14840281 0.27003785 0.67425455 0.12263401 0.61199567 0.66170718 0.76905938 0.53059833 0.75984041 0.49472810 0.63408635 0.79783890 0.40568937 0.65163870 0.74302772 position of ions in cartesian coordinates (Angst): 1.22250913 1.26131072 9.04343871 3.61638795 1.20185624 7.19583206 2.94291327 0.85718201 14.25957535 0.95336332 3.86736548 3.50655229 0.88511254 3.71588125 10.83686017 3.39957020 3.60760140 5.35624237 3.34073994 3.37332124 12.56079913 1.23035633 6.14442782 8.94874707 3.67380967 6.07689959 7.18436444 3.23394746 5.75568081 14.45723445 1.08088392 8.72505205 3.43409071 0.83504730 8.52988822 10.86021148 3.47900034 8.48856763 5.35308759 3.35485985 8.16737029 12.63610178 6.06295420 1.68163596 9.06016443 8.44710516 0.95775888 7.22042246 7.90505407 1.20794956 14.46500072 5.78885135 3.58967487 3.47989300 5.82152464 4.13223295 10.79980602 8.22722818 3.38063952 5.37633629 8.14738810 3.44721710 12.55567503 6.13485461 6.60861585 9.02305498 8.50944396 5.88562502 7.14718893 7.93626503 6.40523796 15.28097417 5.86004910 8.46695658 3.45792697 5.72427818 9.00626591 10.85229503 8.32562233 8.27961219 5.30484414 8.17245595 8.34484271 12.76941067 9.39838475 3.77936365 15.24541681 5.25021672 2.17286808 15.23381003 5.51482509 5.02154140 16.55207293 0.67119334 0.16173057 2.42131515 0.76780408 0.29346131 10.27278115 2.91127794 2.35946411 6.28834284 2.93467542 1.81187932 12.92709957 1.47831430 2.63151851 2.52086382 1.49555921 2.70843637 9.72225503 4.04844028 4.78404007 6.27610000 3.46829903 4.24993976 13.92687464 4.50653782 3.02369660 4.31285831 4.34341030 3.66692511 11.26078873 2.14386431 4.25717092 4.55451483 1.90801298 3.96223228 12.03063424 2.57870011 0.69806233 8.34730206 1.45795091 0.69941357 14.93085381 0.11020612 1.42343886 7.87481402 8.73471373 2.25408680 15.43331570 0.46855417 5.08376765 2.57039040 0.66452618 5.14959979 10.10373872 2.97805460 7.24525827 6.28420879 3.72399808 6.70899579 13.21814844 1.58928427 7.44464070 2.49880759 1.37727700 7.59735651 9.65528771 4.08336772 9.68223017 6.28579156 3.65764842 9.19881445 13.85288230 4.61779573 7.90053271 4.34817788 4.25960632 8.49336184 11.33066671 2.24915812 9.12422207 4.50228656 1.80192638 8.40175763 12.17183170 2.67364711 5.63953114 8.39714398 0.25360967 6.27230575 7.66066956 8.98488902 5.24619105 15.92120651 5.41072486 9.63904334 2.44869485 5.58200389 0.79555864 10.34350767 7.93903846 1.91280290 6.00912917 7.63322028 1.96426831 13.02977443 6.31233727 2.32118502 2.53685602 6.39338273 3.17738986 9.61048508 8.53974480 4.34862936 6.64329960 8.97406590 4.17975649 13.72356643 9.47558062 3.22251366 4.35527693 9.19630276 3.19497066 11.41240565 6.95325325 3.96298133 4.55802242 6.85718498 4.25507463 12.05062789 7.36774671 0.96360343 8.43014304 6.48605384 1.04058882 15.28808798 4.92636561 1.82553998 7.91693019 3.82186194 1.44880976 15.52013095 5.37401226 4.77850880 2.47697885 5.70209202 5.65573741 10.26314839 8.02405482 6.79255022 5.89060971 8.13635363 7.00405098 13.73277374 6.35244382 7.18406530 2.51896079 6.29235089 8.10836258 9.62738066 8.64194693 9.21813637 6.59682915 8.59964596 9.53873765 13.92905225 9.57290445 8.14633932 4.28435244 9.10076935 8.08767296 11.38625520 7.05563585 8.87635288 4.48974666 6.72934866 8.83875832 12.16309458 7.53745096 6.07474385 8.42896346 6.49338868 5.68467122 15.37768222 5.04256984 6.65375729 7.83013907 4.11556978 5.81386716 15.82879837 5.36057933 3.40621290 16.25862133 5.26741476 2.63322591 13.64603744 8.10760740 7.61115963 16.38538616 1.17624495 3.57304716 15.76776809 1.73752880 6.32374387 14.77611469 6.54959148 4.96903384 17.92756521 4.31830123 5.68026269 18.02561825 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 5.98411524 2.20505835 13.12521856 0.78193617 0.14143442 14.49828841 7.50207392 8.36506120 16.28093736 1.44608447 2.63133522 15.79621984 1.19498504 5.96348165 15.50226407 7.49396070 5.17031992 17.80129798 4.82078892 6.17874030 18.69151444 3.95316704 6.34977602 17.40741566 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426137. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12071. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 1358 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2901 total energy-change (2. order) : 0.4228296E+04 (-0.2387661E+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 = 46139.20658106 -Hartree energ DENC = -76245.77674435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.34970179 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01296005 eigenvalues EBANDS = -1938.55646512 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.29594983 eV energy without entropy = 4228.28298978 energy(sigma->0) = 4228.29162981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4656662E+04 (-0.4561161E+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 = 46139.20658106 -Hartree energ DENC = -76245.77674435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.34970179 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01757110 eigenvalues EBANDS = -6595.22264808 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.36562207 eV energy without entropy = -428.38319318 energy(sigma->0) = -428.37147911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5139423E+03 (-0.5116780E+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 = 46139.20658106 -Hartree energ DENC = -76245.77674435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.34970179 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01778259 eigenvalues EBANDS = -7109.16519133 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.30795384 eV energy without entropy = -942.32573642 energy(sigma->0) = -942.31388137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1230852E+02 (-0.1226149E+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 = 46139.20658106 -Hartree energ DENC = -76245.77674435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.34970179 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01706292 eigenvalues EBANDS = -7121.47299614 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.61647831 eV energy without entropy = -954.63354123 energy(sigma->0) = -954.62216595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4051137E+00 (-0.4045943E+00) number of electron 560.0000004 magnetization augmentation part 51.8906194 magnetization Broyden mixing: rms(total) = 0.81124E+01 rms(broyden)= 0.81068E+01 rms(prec ) = 0.84246E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.20658106 -Hartree energ DENC = -76245.77674435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.34970179 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01688302 eigenvalues EBANDS = -7121.87792989 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.02159197 eV energy without entropy = -955.03847498 energy(sigma->0) = -955.02721964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080604E+03 (-0.4698470E+02) number of electron 560.0000006 magnetization augmentation part 42.2557002 magnetization Broyden mixing: rms(total) = 0.37474E+01 rms(broyden)= 0.37451E+01 rms(prec ) = 0.37809E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1345 1.1345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.20658106 -Hartree energ DENC = -77562.59219543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.10883688 PAW double counting = 45833.91235869 -45437.23906804 entropy T*S EENTRO = 0.01669752 eigenvalues EBANDS = -5757.09161299 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.96123132 eV energy without entropy = -846.97792883 energy(sigma->0) = -846.96679716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.5132255E+00 (-0.1462103E+01) number of electron 560.0000005 magnetization augmentation part 41.5669176 magnetization Broyden mixing: rms(total) = 0.14572E+01 rms(broyden)= 0.14569E+01 rms(prec ) = 0.14864E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2771 1.2771 1.2771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.20658106 -Hartree energ DENC = -77783.78941846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.24582275 PAW double counting = 65363.71822513 -64966.71428631 entropy T*S EENTRO = 0.02511606 eigenvalues EBANDS = -5546.85721703 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44800581 eV energy without entropy = -846.47312186 energy(sigma->0) = -846.45637782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3839467E+00 (-0.1018044E+00) number of electron 560.0000007 magnetization augmentation part 41.7848984 magnetization Broyden mixing: rms(total) = 0.60243E+00 rms(broyden)= 0.60233E+00 rms(prec ) = 0.62168E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5276 1.0785 1.0785 2.4259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.20658106 -Hartree energ DENC = -77894.43620041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.16497006 PAW double counting = 75264.32141173 -74867.35611838 entropy T*S EENTRO = 0.03919858 eigenvalues EBANDS = -5439.72107272 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06405909 eV energy without entropy = -846.10325767 energy(sigma->0) = -846.07712528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.6852204E-01 (-0.6113423E-01) number of electron 560.0000005 magnetization augmentation part 41.7062353 magnetization Broyden mixing: rms(total) = 0.11988E+00 rms(broyden)= 0.11965E+00 rms(prec ) = 0.13526E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3712 2.5259 1.1100 1.1100 0.7391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.20658106 -Hartree energ DENC = -78025.21168622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.81343155 PAW double counting = 82713.95569074 -82317.52808726 entropy T*S EENTRO = 0.01175627 eigenvalues EBANDS = -5313.96039418 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99553706 eV energy without entropy = -846.00729332 energy(sigma->0) = -845.99945581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3318 total energy-change (2. order) : 0.2448145E-01 (-0.9935932E-02) number of electron 560.0000005 magnetization augmentation part 41.6850670 magnetization Broyden mixing: rms(total) = 0.91046E-01 rms(broyden)= 0.91008E-01 rms(prec ) = 0.10423E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3200 2.5477 1.1428 1.1428 0.8833 0.8833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.20658106 -Hartree energ DENC = -78050.41923886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.47201614 PAW double counting = 82931.80305839 -82535.36988188 entropy T*S EENTRO = 0.01863229 eigenvalues EBANDS = -5289.39939374 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.97105561 eV energy without entropy = -845.98968790 energy(sigma->0) = -845.97726637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.2541155E-01 (-0.7487795E-02) number of electron 560.0000006 magnetization augmentation part 41.6816725 magnetization Broyden mixing: rms(total) = 0.53904E-01 rms(broyden)= 0.53754E-01 rms(prec ) = 0.67011E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2788 2.5492 1.4675 0.9790 0.9790 0.8490 0.8490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.20658106 -Hartree energ DENC = -78069.43292284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.68282951 PAW double counting = 82678.87355859 -82282.36999835 entropy T*S EENTRO = 0.04682438 eigenvalues EBANDS = -5270.66968741 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.94564405 eV energy without entropy = -845.99246844 energy(sigma->0) = -845.96125218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3507 total energy-change (2. order) : 0.1027877E-01 (-0.1600847E-02) number of electron 560.0000005 magnetization augmentation part 41.6807163 magnetization Broyden mixing: rms(total) = 0.36054E-01 rms(broyden)= 0.36019E-01 rms(prec ) = 0.49769E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3335 2.5594 2.1531 1.0451 1.0451 0.8887 0.8216 0.8216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.20658106 -Hartree energ DENC = -78083.35774332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79753032 PAW double counting = 82480.51311534 -82083.96984013 entropy T*S EENTRO = 0.06101566 eigenvalues EBANDS = -5256.90319521 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93536528 eV energy without entropy = -845.99638094 energy(sigma->0) = -845.95570384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 4110 total energy-change (2. order) : 0.6432252E-02 (-0.2949449E-02) number of electron 560.0000004 magnetization augmentation part 41.6794974 magnetization Broyden mixing: rms(total) = 0.77334E-01 rms(broyden)= 0.76847E-01 rms(prec ) = 0.89709E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1719 2.5450 2.0947 1.0402 1.0402 0.7005 0.7005 0.6269 0.6269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.20658106 -Hartree energ DENC = -78104.84791276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94518519 PAW double counting = 82235.26296081 -81838.65656235 entropy T*S EENTRO = 0.08813327 eigenvalues EBANDS = -5235.64448924 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92893303 eV energy without entropy = -846.01706630 energy(sigma->0) = -845.95831079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3390 total energy-change (2. order) : 0.5939753E-02 (-0.2443572E-02) number of electron 560.0000005 magnetization augmentation part 41.6790866 magnetization Broyden mixing: rms(total) = 0.35660E-01 rms(broyden)= 0.34881E-01 rms(prec ) = 0.51573E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0833 2.5447 2.0950 1.0393 1.0393 0.7299 0.7299 0.7034 0.7034 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.20658106 -Hartree energ DENC = -78101.57078567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93886533 PAW double counting = 82246.17967912 -81849.57848325 entropy T*S EENTRO = 0.08474550 eigenvalues EBANDS = -5238.90076636 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92299328 eV energy without entropy = -846.00773878 energy(sigma->0) = -845.95124178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.3403486E-03 (-0.2288252E-03) number of electron 560.0000005 magnetization augmentation part 41.6793155 magnetization Broyden mixing: rms(total) = 0.38464E-01 rms(broyden)= 0.38414E-01 rms(prec ) = 0.55897E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9854 2.5457 2.0960 1.0396 1.0396 0.7315 0.7315 0.7073 0.7073 0.2011 0.0547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.20658106 -Hartree energ DENC = -78101.86059935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93930325 PAW double counting = 82247.16878664 -81850.56694295 entropy T*S EENTRO = 0.08796394 eigenvalues EBANDS = -5238.61559721 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92333363 eV energy without entropy = -846.01129757 energy(sigma->0) = -845.95265494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3399 total energy-change (2. order) :-0.5140667E-03 (-0.4948966E-04) number of electron 560.0000005 magnetization augmentation part 41.6795936 magnetization Broyden mixing: rms(total) = 0.42040E-01 rms(broyden)= 0.42010E-01 rms(prec ) = 0.58443E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0682 2.5766 2.2153 0.5500 1.1319 1.1319 0.7610 0.7610 1.0197 0.8108 0.3958 0.3958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.20658106 -Hartree energ DENC = -78102.32757104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94310265 PAW double counting = 82245.83249667 -81849.22902567 entropy T*S EENTRO = 0.08424166 eigenvalues EBANDS = -5238.15084402 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92384769 eV energy without entropy = -846.00808935 energy(sigma->0) = -845.95192825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3390 total energy-change (2. order) :-0.1851330E-02 (-0.9265119E-03) number of electron 560.0000006 magnetization augmentation part 41.6798970 magnetization Broyden mixing: rms(total) = 0.58862E-01 rms(broyden)= 0.58294E-01 rms(prec ) = 0.68082E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0438 2.6784 2.4133 0.6476 1.0767 1.0767 0.9077 0.9077 0.8008 0.6626 0.6626 0.3459 0.3459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.20658106 -Hartree energ DENC = -78117.58193149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00476362 PAW double counting = 82196.15763513 -81799.52208526 entropy T*S EENTRO = 0.08274921 eigenvalues EBANDS = -5222.99058228 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92569902 eV energy without entropy = -846.00844823 energy(sigma->0) = -845.95328209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3624 total energy-change (2. order) : 0.1127710E-02 (-0.3844508E-03) number of electron 560.0000005 magnetization augmentation part 41.6801586 magnetization Broyden mixing: rms(total) = 0.26421E-01 rms(broyden)= 0.26228E-01 rms(prec ) = 0.33195E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0775 2.9446 2.5133 0.6956 1.1405 1.1405 0.9760 0.9760 0.9098 0.6942 0.6942 0.5897 0.3664 0.3664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.20658106 -Hartree energ DENC = -78124.73171345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04684052 PAW double counting = 82165.08027198 -81768.43120243 entropy T*S EENTRO = 0.07107327 eigenvalues EBANDS = -5215.88359327 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92457131 eV energy without entropy = -845.99564458 energy(sigma->0) = -845.94826240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.3733758E-02 (-0.2369916E-03) number of electron 560.0000005 magnetization augmentation part 41.6806173 magnetization Broyden mixing: rms(total) = 0.25989E-01 rms(broyden)= 0.25938E-01 rms(prec ) = 0.29256E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1230 3.0553 2.5399 0.7043 1.2827 1.2827 1.2341 1.0665 1.0665 0.6966 0.6966 0.6862 0.6862 0.3620 0.3620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.20658106 -Hartree energ DENC = -78136.33149349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08290902 PAW double counting = 82146.08913023 -81749.42313732 entropy T*S EENTRO = 0.05991254 eigenvalues EBANDS = -5204.32937810 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92830507 eV energy without entropy = -845.98821761 energy(sigma->0) = -845.94827592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3660 total energy-change (2. order) :-0.3216443E-02 (-0.2592007E-03) number of electron 560.0000006 magnetization augmentation part 41.6819763 magnetization Broyden mixing: rms(total) = 0.21777E-01 rms(broyden)= 0.21757E-01 rms(prec ) = 0.24810E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1403 3.1684 2.5568 1.5898 1.5898 0.7058 1.1319 1.1319 0.6911 0.6911 0.8767 0.8078 0.8078 0.6301 0.3625 0.3625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.20658106 -Hartree energ DENC = -78143.13807175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09247906 PAW double counting = 82158.01549526 -81761.35136214 entropy T*S EENTRO = 0.05514192 eigenvalues EBANDS = -5197.52895592 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93152151 eV energy without entropy = -845.98666343 energy(sigma->0) = -845.94990215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3894 total energy-change (2. order) :-0.3764823E-02 (-0.2389843E-03) number of electron 560.0000005 magnetization augmentation part 41.6803302 magnetization Broyden mixing: rms(total) = 0.18957E-01 rms(broyden)= 0.18863E-01 rms(prec ) = 0.21051E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2256 3.5627 2.5591 1.7503 1.7503 1.8231 0.7065 1.0518 1.0518 0.9317 0.9317 0.6894 0.6894 0.6932 0.6932 0.3624 0.3624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.20658106 -Hartree energ DENC = -78149.01678457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11345966 PAW double counting = 82180.77064871 -81784.11602833 entropy T*S EENTRO = 0.05119320 eigenvalues EBANDS = -5191.66152706 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93528634 eV energy without entropy = -845.98647953 energy(sigma->0) = -845.95235074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3714 total energy-change (2. order) :-0.5273704E-02 (-0.1812252E-03) number of electron 560.0000005 magnetization augmentation part 41.6801939 magnetization Broyden mixing: rms(total) = 0.24013E-01 rms(broyden)= 0.23986E-01 rms(prec ) = 0.26779E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2685 3.9311 2.5576 2.3035 2.3035 0.7067 1.2022 1.2022 1.0198 1.0198 0.6957 0.6957 0.8905 0.8088 0.8088 0.6930 0.3625 0.3625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.20658106 -Hartree energ DENC = -78155.22009500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12303926 PAW double counting = 82203.98176873 -81807.33017056 entropy T*S EENTRO = 0.04987703 eigenvalues EBANDS = -5185.46873155 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.94056004 eV energy without entropy = -845.99043707 energy(sigma->0) = -845.95718572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 4029 total energy-change (2. order) :-0.4951542E-02 (-0.1701505E-03) number of electron 560.0000006 magnetization augmentation part 41.6797241 magnetization Broyden mixing: rms(total) = 0.23267E-01 rms(broyden)= 0.23243E-01 rms(prec ) = 0.27018E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3043 3.6130 2.8765 2.8765 2.5428 0.7068 1.1737 1.1737 1.1378 1.1378 0.9578 0.8741 0.8741 0.6937 0.6937 0.7321 0.6875 0.3625 0.3625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.20658106 -Hartree energ DENC = -78159.17710329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13186539 PAW double counting = 82200.91176898 -81804.26185532 entropy T*S EENTRO = 0.04981866 eigenvalues EBANDS = -5181.52375806 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.94551158 eV energy without entropy = -845.99533024 energy(sigma->0) = -845.96211780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.3746029E-02 (-0.5084927E-03) number of electron 560.0000006 magnetization augmentation part 41.6794283 magnetization Broyden mixing: rms(total) = 0.27647E-01 rms(broyden)= 0.27643E-01 rms(prec ) = 0.32550E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2831 4.6065 2.6895 2.3528 2.3528 0.9233 0.7071 1.2937 1.2937 1.0566 1.0566 0.6953 0.6953 0.8520 0.8520 0.7871 0.7871 0.6528 0.3625 0.3625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.20658106 -Hartree energ DENC = -78160.33389991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13143928 PAW double counting = 82203.84830725 -81807.19994277 entropy T*S EENTRO = 0.04932277 eigenvalues EBANDS = -5180.36823629 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.94925761 eV energy without entropy = -845.99858039 energy(sigma->0) = -845.96569854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.2558168E-02 (-0.3501851E-03) number of electron 560.0000005 magnetization augmentation part 41.6796228 magnetization Broyden mixing: rms(total) = 0.27626E-01 rms(broyden)= 0.27622E-01 rms(prec ) = 0.31686E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2520 4.7193 2.7365 2.4062 2.4062 1.1682 0.7070 1.2720 1.2720 1.0603 1.0603 0.8678 0.8678 0.6950 0.6950 0.7950 0.7950 0.6648 0.3625 0.3625 0.1270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.20658106 -Hartree energ DENC = -78159.71508340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13347064 PAW double counting = 82203.95806885 -81807.31174261 entropy T*S EENTRO = 0.04935161 eigenvalues EBANDS = -5180.98451658 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.94669944 eV energy without entropy = -845.99605105 energy(sigma->0) = -845.96314998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.2992306E-03 (-0.5960691E-04) number of electron 560.0000006 magnetization augmentation part 41.6793305 magnetization Broyden mixing: rms(total) = 0.24728E-01 rms(broyden)= 0.24723E-01 rms(prec ) = 0.28628E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2544 4.8925 2.9004 1.6571 2.3681 2.3681 0.7069 1.2817 1.2817 1.0651 1.0651 0.8844 0.8844 0.6947 0.6947 0.7964 0.7964 0.6521 0.3625 0.3625 0.3141 0.3141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.20658106 -Hartree energ DENC = -78159.82951181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13459161 PAW double counting = 82202.95018267 -81806.30458163 entropy T*S EENTRO = 0.04967821 eigenvalues EBANDS = -5180.87051131 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.94640021 eV energy without entropy = -845.99607842 energy(sigma->0) = -845.96295962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 3471 total energy-change (2. order) : 0.8929013E-03 (-0.1319821E-04) number of electron 560.0000006 magnetization augmentation part 41.6794021 magnetization Broyden mixing: rms(total) = 0.21966E-01 rms(broyden)= 0.21965E-01 rms(prec ) = 0.25704E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3837 5.3501 4.2811 2.8559 2.1989 2.1989 0.7069 1.4146 1.4146 1.0677 1.0677 0.9338 0.9338 0.7844 0.7844 0.6744 0.6930 0.6930 0.6644 0.6644 0.3625 0.3625 0.3358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.20658106 -Hartree energ DENC = -78159.62258966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13362371 PAW double counting = 82204.11500673 -81807.47011722 entropy T*S EENTRO = 0.04978805 eigenvalues EBANDS = -5181.07497097 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.94550731 eV energy without entropy = -845.99529536 energy(sigma->0) = -845.96210333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 4650 total energy-change (2. order) : 0.5208642E-02 (-0.2358085E-03) number of electron 560.0000005 magnetization augmentation part 41.6796054 magnetization Broyden mixing: rms(total) = 0.12726E-01 rms(broyden)= 0.12697E-01 rms(prec ) = 0.14834E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4128 5.3022 5.5707 2.9623 2.3836 1.9628 0.7069 1.4390 1.4390 1.0508 1.0508 0.9261 0.9261 0.7566 0.7566 0.6933 0.6933 0.8374 0.8011 0.6718 0.3625 0.3625 0.4193 0.4193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.20658106 -Hartree energ DENC = -78157.67395320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13742935 PAW double counting = 82208.13486084 -81811.49235966 entropy T*S EENTRO = 0.05197081 eigenvalues EBANDS = -5183.02199886 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.94029867 eV energy without entropy = -845.99226948 energy(sigma->0) = -845.95762227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 3588 total energy-change (2. order) : 0.6165505E-03 (-0.6854286E-03) number of electron 560.0000005 magnetization augmentation part 41.6785979 magnetization Broyden mixing: rms(total) = 0.99157E-02 rms(broyden)= 0.98789E-02 rms(prec ) = 0.11522E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3802 5.3161 5.7279 2.9542 2.3656 1.8894 0.7069 1.4724 1.4724 0.8266 0.8266 1.0494 1.0494 0.9391 0.9391 0.6936 0.6936 0.7935 0.7935 0.6473 0.3625 0.3625 0.4609 0.4609 0.3226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.20658106 -Hartree energ DENC = -78157.25921149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13965296 PAW double counting = 82205.96536660 -81809.32492034 entropy T*S EENTRO = 0.05623533 eigenvalues EBANDS = -5183.44055724 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93968212 eV energy without entropy = -845.99591745 energy(sigma->0) = -845.95842723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2453480E-03 (-0.3131861E-03) number of electron 560.0000005 magnetization augmentation part 41.6786145 magnetization Broyden mixing: rms(total) = 0.75441E-02 rms(broyden)= 0.75372E-02 rms(prec ) = 0.92308E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3280 5.3078 5.7345 2.9522 2.3641 1.8785 0.7069 1.4736 1.4736 0.8221 0.8221 1.0500 1.0500 0.9420 0.9420 0.6936 0.6936 0.7923 0.7923 0.6476 0.3625 0.3625 0.4467 0.4467 0.2875 0.1551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.20658106 -Hartree energ DENC = -78157.28874202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13668532 PAW double counting = 82205.04947292 -81808.40751990 entropy T*S EENTRO = 0.05708236 eigenvalues EBANDS = -5183.41065820 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93992747 eV energy without entropy = -845.99700983 energy(sigma->0) = -845.95895492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.3120464E-04 (-0.1033925E-04) number of electron 560.0000005 magnetization augmentation part 41.6787641 magnetization Broyden mixing: rms(total) = 0.72978E-02 rms(broyden)= 0.72972E-02 rms(prec ) = 0.90045E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3155 5.4118 5.6884 2.9731 2.3651 1.8835 0.7069 1.4772 1.4772 0.8174 0.8174 1.0545 1.0545 0.9304 0.9304 0.8073 0.8073 0.6935 0.6935 0.6497 0.5114 0.5114 0.3625 0.3625 0.4483 0.4483 0.3188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.20658106 -Hartree energ DENC = -78157.30256689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13542485 PAW double counting = 82205.12373403 -81808.48138055 entropy T*S EENTRO = 0.05705339 eigenvalues EBANDS = -5183.39597555 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93995867 eV energy without entropy = -845.99701206 energy(sigma->0) = -845.95897647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 2175 total energy-change (2. order) : 0.1012530E-03 (-0.2064108E-05) number of electron 560.0000005 magnetization augmentation part 41.6787594 magnetization Broyden mixing: rms(total) = 0.69889E-02 rms(broyden)= 0.69877E-02 rms(prec ) = 0.88197E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4276 6.4714 6.1960 2.8676 2.4712 2.0632 0.7069 1.5942 1.5942 1.4281 1.4281 1.0682 1.0682 0.9859 0.9043 0.9043 0.6939 0.6939 0.7005 0.7005 0.7070 0.7070 0.5744 0.5744 0.3625 0.3625 0.3758 0.3416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.20658106 -Hartree energ DENC = -78157.16660631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13384880 PAW double counting = 82204.90447581 -81808.26210379 entropy T*S EENTRO = 0.05784240 eigenvalues EBANDS = -5183.53106639 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93985742 eV energy without entropy = -845.99769982 energy(sigma->0) = -845.95913822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 4380 total energy-change (2. order) : 0.2382543E-02 (-0.1640608E-04) number of electron 560.0000005 magnetization augmentation part 41.6791046 magnetization Broyden mixing: rms(total) = 0.21548E-01 rms(broyden)= 0.21465E-01 rms(prec ) = 0.26988E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3943 6.3449 6.3499 2.8808 2.5030 2.1609 1.6805 1.6805 0.7069 1.3561 1.3561 1.0588 1.0588 0.9533 0.8728 0.8728 0.7184 0.7184 0.6944 0.6944 0.7711 0.6782 0.6243 0.6243 0.3625 0.3625 0.2320 0.3853 0.3393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.20658106 -Hartree energ DENC = -78156.61498523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12920636 PAW double counting = 82202.41794569 -81805.77381373 entropy T*S EENTRO = 0.07474188 eigenvalues EBANDS = -5184.09432190 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93747488 eV energy without entropy = -846.01221676 energy(sigma->0) = -845.96238884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1014438E-02 (-0.6115169E-04) number of electron 560.0000005 magnetization augmentation part 41.6796110 magnetization Broyden mixing: rms(total) = 0.16383E-01 rms(broyden)= 0.16380E-01 rms(prec ) = 0.20328E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3495 6.3282 6.1010 2.7869 2.5486 2.1781 0.7069 1.5891 1.5891 1.3934 1.3934 0.4256 1.0433 1.0433 1.0332 0.8733 0.8733 0.7265 0.7265 0.6945 0.6945 0.7051 0.7051 0.6085 0.6085 0.3625 0.3625 0.3624 0.3496 0.3230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.20658106 -Hartree energ DENC = -78156.72442233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12661733 PAW double counting = 82201.34862823 -81804.70419664 entropy T*S EENTRO = 0.06963744 eigenvalues EBANDS = -5183.97850541 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93848931 eV energy without entropy = -846.00812676 energy(sigma->0) = -845.96170180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 2958 total energy-change (2. order) :-0.6043247E-03 ( 0.6950104E-06) number of electron 560.0000005 magnetization augmentation part 41.6795954 magnetization Broyden mixing: rms(total) = 0.13106E-01 rms(broyden)= 0.13098E-01 rms(prec ) = 0.16079E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3512 6.6102 5.8351 2.7755 2.5877 2.2842 0.7069 1.5659 1.5659 1.3762 1.3762 0.5975 0.7709 0.7709 1.0563 1.0563 1.0004 0.8834 0.8834 0.6912 0.6912 0.6932 0.6932 0.6981 0.6981 0.6065 0.6065 0.3625 0.3625 0.3896 0.3396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.20658106 -Hartree energ DENC = -78156.97673415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12826123 PAW double counting = 82201.62999377 -81804.98555571 entropy T*S EENTRO = 0.06594244 eigenvalues EBANDS = -5183.72475328 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93909364 eV energy without entropy = -846.00503607 energy(sigma->0) = -845.96107445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 2967 total energy-change (2. order) :-0.3955725E-03 (-0.8826373E-05) number of electron 560.0000005 magnetization augmentation part 41.6796458 magnetization Broyden mixing: rms(total) = 0.11334E-01 rms(broyden)= 0.11328E-01 rms(prec ) = 0.13981E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3769 7.1022 5.6046 3.0012 2.6346 2.3193 1.6794 1.6794 0.7069 1.2769 1.2769 0.6881 1.1176 1.1176 1.1073 1.1073 0.7667 0.7667 0.6954 0.6954 0.8090 0.8090 0.8797 0.6944 0.6944 0.7640 0.7092 0.3625 0.3625 0.5247 0.3917 0.3394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.20658106 -Hartree energ DENC = -78157.20850844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12908499 PAW double counting = 82201.83869431 -81805.19394391 entropy T*S EENTRO = 0.06420468 eigenvalues EBANDS = -5183.49277288 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93948921 eV energy without entropy = -846.00369389 energy(sigma->0) = -845.96089077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 4281 total energy-change (2. order) :-0.8704022E-03 (-0.6039065E-05) number of electron 560.0000005 magnetization augmentation part 41.6795335 magnetization Broyden mixing: rms(total) = 0.65022E-02 rms(broyden)= 0.64739E-02 rms(prec ) = 0.82809E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4041 7.6297 5.4796 3.6396 2.7352 2.4262 1.5721 1.5721 1.3133 1.3133 0.7068 0.7072 1.4434 1.0199 1.0199 1.0406 1.0406 0.7918 0.7918 0.8692 0.8692 0.6967 0.6967 0.7134 0.7134 0.7492 0.6892 0.6892 0.3625 0.3625 0.5450 0.3915 0.3395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.20658106 -Hartree energ DENC = -78157.54256980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13141377 PAW double counting = 82204.26983411 -81807.62485998 entropy T*S EENTRO = 0.05880481 eigenvalues EBANDS = -5183.15673458 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.94035961 eV energy without entropy = -845.99916443 energy(sigma->0) = -845.95996122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) :-0.4344599E-03 (-0.2883369E-04) number of electron 560.0000005 magnetization augmentation part 41.6793807 magnetization Broyden mixing: rms(total) = 0.61225E-02 rms(broyden)= 0.61142E-02 rms(prec ) = 0.76916E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3698 7.6653 5.4451 3.6515 2.7073 2.4646 1.5860 1.5860 1.3043 1.3043 0.7069 0.7104 1.4414 1.0263 1.0263 1.0438 1.0438 0.8048 0.8048 0.8580 0.8580 0.6976 0.6976 0.7157 0.7157 0.7356 0.6873 0.6873 0.3625 0.3625 0.5462 0.3915 0.3395 0.2269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.20658106 -Hartree energ DENC = -78157.66335230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13161798 PAW double counting = 82204.96799558 -81808.32270356 entropy T*S EENTRO = 0.05667902 eigenvalues EBANDS = -5183.03478284 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.94079407 eV energy without entropy = -845.99747309 energy(sigma->0) = -845.95968708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.1377185E-03 (-0.2497024E-04) number of electron 560.0000005 magnetization augmentation part 41.6793921 magnetization Broyden mixing: rms(total) = 0.68998E-02 rms(broyden)= 0.68985E-02 rms(prec ) = 0.83899E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3352 7.6475 5.4520 3.6724 2.7069 2.4575 1.5849 1.5849 1.3045 1.3045 0.7069 1.4769 0.7097 1.0082 1.0082 1.0461 1.0461 0.8077 0.8077 0.8526 0.8526 0.6977 0.6977 0.7186 0.7186 0.7398 0.6912 0.6912 0.3625 0.3625 0.5455 0.0954 0.3915 0.3395 0.3088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.20658106 -Hartree energ DENC = -78157.72946469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13141614 PAW double counting = 82204.81792108 -81808.17256484 entropy T*S EENTRO = 0.05607870 eigenvalues EBANDS = -5182.96807024 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.94093179 eV energy without entropy = -845.99701050 energy(sigma->0) = -845.95962469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 2985 total energy-change (2. order) : 0.5081143E-05 (-0.4044895E-05) number of electron 560.0000005 magnetization augmentation part 41.6793921 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.20658106 -Hartree energ DENC = -78157.71866439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13143972 PAW double counting = 82204.84122742 -81808.19586703 entropy T*S EENTRO = 0.05616030 eigenvalues EBANDS = -5182.97897478 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.94092671 eV energy without entropy = -845.99708701 energy(sigma->0) = -845.95964681 -------------------------------------------------------------------------------------------------------- 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 -90.0983 2 -90.1682 3 -89.9657 4 -89.9731 5 -89.7702 6 -90.1645 7 -90.0391 8 -89.9744 9 -90.1098 10 -89.5801 11 -89.9553 12 -90.1750 13 -90.1552 14 -89.9832 15 -90.2497 16 -90.1472 17 -90.9041 18 -89.9859 19 -90.1272 20 -90.1343 21 -90.1684 22 -90.0361 23 -90.0403 24 -90.3404 25 -89.9723 26 -90.2958 27 -90.1335 28 -90.9695 29 -90.5198 30 -90.2929 31 -90.4916 32 -75.5093 33 -76.0802 34 -76.0564 35 -75.7312 36 -76.5137 37 -75.8586 38 -76.0498 39 -75.4621 40 -76.0448 41 -75.9611 42 -76.0497 43 -75.3755 44 -76.0196 45 -76.0603 46 -76.0268 47 -76.4390 48 -75.5267 49 -75.7196 50 -76.0095 51 -75.7837 52 -76.5001 53 -75.9679 54 -76.0667 55 -75.9128 56 -76.0382 57 -76.0048 58 -76.0367 59 -76.0464 60 -75.9435 61 -75.9070 62 -76.2686 63 -75.5339 64 -76.2591 65 -76.0439 66 -76.6360 67 -76.5590 68 -76.1938 69 -76.0142 70 -76.3335 71 -76.0556 72 -76.0797 73 -76.0348 74 -76.2518 75 -76.0970 76 -76.4201 77 -76.1247 78 -76.0266 79 -75.5528 80 -75.8655 81 -76.0041 82 -76.2186 83 -76.5578 84 -76.0034 85 -76.0594 86 -76.6418 87 -76.0419 88 -76.2723 89 -76.0247 90 -76.1955 91 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0.753E+02 -.160E+03 0.266E+02 -.830E+02 0.161E+03 -.241E+01 0.775E+01 -.350E+00 0.265E-02 0.383E-02 -.704E-02 0.360E+02 -.765E+00 -.194E+03 -.406E+02 -.211E+01 0.200E+03 0.472E+01 0.287E+01 -.605E+01 0.895E-02 0.606E-04 -.929E-02 -.921E+02 -.151E+02 -.144E+03 0.100E+03 0.167E+02 0.143E+03 -.800E+01 -.168E+01 0.798E+00 -.200E-01 -.319E-02 -.121E-01 -.266E+02 -.617E+02 -.179E+03 0.315E+02 0.656E+02 0.186E+03 -.443E+01 -.419E+01 -.591E+01 0.356E-02 -.633E-02 -.203E-01 0.534E+02 -.865E+02 -.111E+03 -.574E+02 0.920E+02 0.105E+03 0.314E+01 -.535E+01 0.526E+01 0.502E-02 -.942E-02 -.189E-01 ----------------------------------------------------------------------------------------------- -.106E+03 -.886E+02 0.870E+02 0.213E-13 -.639E-12 -.145E-11 0.106E+03 0.886E+02 -.910E+02 -.261E-01 0.108E+00 0.397E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.22251 1.26131 9.04344 0.011636 0.132391 0.199157 3.61639 1.20186 7.19583 -0.069309 -0.050003 0.061191 2.94291 0.85718 14.25958 0.004461 -0.063540 0.049865 0.95336 3.86737 3.50655 -0.015321 -0.027630 0.106072 0.88511 3.71588 10.83686 -0.112095 0.466274 -0.575362 3.39957 3.60760 5.35624 -0.006526 0.011870 0.049716 3.34074 3.37332 12.56080 -0.059573 0.024287 0.056030 1.23036 6.14443 8.94875 -0.121797 -0.216568 0.361393 3.67381 6.07690 7.18436 -0.027602 0.001434 0.183520 3.23395 5.75568 14.45723 0.180495 -0.016871 0.092562 1.08088 8.72505 3.43409 -0.009272 0.000828 0.094113 0.83505 8.52989 10.86021 0.419446 -0.234090 0.078751 3.47900 8.48857 5.35309 -0.009354 -0.039233 0.059610 3.35486 8.16737 12.63610 -0.061827 0.061613 -0.151678 6.06295 1.68164 9.06016 0.024613 -0.034798 -0.089693 8.44711 0.95776 7.22042 0.089221 -0.012129 0.022986 7.90505 1.20795 14.46500 -0.005212 -0.005598 -0.032423 5.78885 3.58967 3.47989 0.042726 -0.029546 0.115929 5.82152 4.13223 10.79981 -0.305742 0.829770 -0.126193 8.22723 3.38064 5.37634 0.026731 0.042766 0.049935 8.14739 3.44722 12.55568 -0.093400 0.023368 0.000982 6.13485 6.60862 9.02305 -0.065005 -0.059696 0.232717 8.50944 5.88563 7.14719 0.085752 0.041077 0.158014 7.93627 6.40524 15.28097 0.167696 0.021704 -0.119035 5.86005 8.46696 3.45793 0.044261 0.005054 0.137513 5.72428 9.00627 10.85230 0.273180 -0.685828 0.633107 8.32562 8.27961 5.30484 0.005116 -0.001068 0.027801 8.17246 8.34484 12.76941 -0.061906 -0.040366 0.051656 9.39838 3.77936 15.24542 -0.062754 -0.001621 0.066945 5.25022 2.17287 15.23381 -0.042124 -0.099994 0.003941 5.51483 5.02154 16.55207 0.101521 0.197400 0.164241 0.67119 0.16173 2.42132 -0.002049 -0.005235 -0.021380 0.76780 0.29346 10.27278 -0.107451 0.000702 -0.068279 2.91128 2.35946 6.28834 0.002491 0.039024 -0.032071 2.93468 1.81188 12.92710 -0.009722 -0.079106 0.019007 1.47831 2.63152 2.52086 0.013458 0.023199 -0.037497 1.49556 2.70844 9.72226 -0.032139 -0.227942 -0.170525 4.04844 4.78404 6.27610 0.020530 -0.108407 -0.077091 3.46830 4.24994 13.92687 -0.023528 -0.050832 0.043439 4.50654 3.02370 4.31286 0.058052 -0.018669 -0.054727 4.34341 3.66693 11.26079 -0.386581 -0.670360 1.065679 2.14386 4.25717 4.55451 -0.072247 0.023489 -0.049401 1.90801 3.96223 12.03063 -0.002050 -0.007174 -0.010084 2.57870 0.69806 8.34730 0.055491 -0.007927 -0.082818 1.45795 0.69941 14.93085 0.141621 -0.029183 -0.101638 0.11021 1.42344 7.87481 -0.073742 0.011431 -0.091085 8.73471 2.25409 15.43332 0.018197 0.076524 -0.027630 0.46855 5.08377 2.57039 0.002246 0.006882 -0.019050 0.66453 5.14960 10.10374 -0.276095 0.197122 -0.514113 2.97805 7.24526 6.28421 -0.016448 0.084961 -0.078591 3.72400 6.70900 13.21815 -0.001001 -0.046695 -0.143920 1.58928 7.44464 2.49881 0.012349 -0.017770 -0.035130 1.37728 7.59736 9.65529 -0.043545 0.106327 -0.049996 4.08337 9.68223 6.28579 0.019389 -0.061835 -0.046317 3.65765 9.19881 13.85288 -0.097703 0.157631 0.114968 4.61780 7.90053 4.34818 0.044578 0.007211 -0.040790 4.25961 8.49336 11.33067 0.242406 0.049360 -0.212523 2.24916 9.12422 4.50229 -0.055746 0.025656 -0.044025 1.80193 8.40176 12.17183 0.055573 -0.015613 0.014498 2.67365 5.63953 8.39714 0.094841 0.024998 -0.137808 0.25361 6.27231 7.66067 -0.049379 0.060316 -0.148509 8.98489 5.24619 15.92121 0.032921 -0.021569 -0.055016 5.41072 9.63904 2.44869 0.007833 -0.005306 -0.036152 5.58200 0.79556 10.34351 0.089780 -0.020013 0.184930 7.93904 1.91280 6.00913 -0.032036 0.055019 -0.026750 7.63322 1.96427 13.02977 0.008446 -0.073879 0.102111 6.31234 2.32119 2.53686 -0.014743 0.008454 -0.033564 6.39338 3.17739 9.61049 0.086102 -0.087096 0.131323 8.53974 4.34863 6.64330 -0.020128 -0.122690 -0.106132 8.97407 4.17976 13.72357 0.043035 0.071582 0.082313 9.47558 3.22251 4.35528 0.086412 -0.020621 -0.066661 9.19630 3.19497 11.41241 1.132702 -0.347420 -1.845915 6.95325 3.96298 4.55802 -0.077828 0.016033 -0.053486 6.85718 4.25507 12.05063 0.035011 0.014827 -0.002733 7.36775 0.96360 8.43014 -0.062948 0.017249 0.016753 6.48605 1.04059 15.28809 0.012558 -0.039202 -0.035322 4.92637 1.82554 7.91693 0.039949 0.008020 0.020013 3.82186 1.44881 15.52013 -0.096588 0.006680 -0.188504 5.37401 4.77851 2.47698 -0.007165 0.017802 -0.057967 5.70209 5.65574 10.26315 -0.191770 0.087422 -0.397311 8.02405 6.79255 5.89061 -0.037972 0.072593 -0.065557 8.13635 7.00405 13.73277 -0.038727 -0.052620 0.128856 6.35244 7.18407 2.51896 0.011719 0.003143 -0.038184 6.29235 8.10836 9.62738 0.004048 0.091712 -0.121538 8.64195 9.21814 6.59683 0.004253 -0.059421 -0.051680 8.59965 9.53874 13.92905 -0.037323 0.115322 0.024164 9.57290 8.14634 4.28435 0.098073 -0.016702 -0.054783 9.10077 8.08767 11.38626 -0.827323 0.404900 1.831953 7.05564 8.87635 4.48975 -0.093774 0.043215 -0.073294 6.72935 8.83876 12.16309 0.090283 -0.015970 0.038112 7.53745 6.07474 8.42896 0.001614 -0.016705 -0.070774 6.49339 5.68467 15.37768 0.109856 0.015298 -0.248108 5.04257 6.65376 7.83014 -0.027999 0.016613 -0.113051 4.11557 5.81387 15.82880 0.455778 -0.161251 -0.236368 5.36058 3.40621 16.25862 0.038370 0.067156 0.076705 5.26741 2.63323 13.64604 -0.057887 -0.018192 0.043452 8.10761 7.61116 16.38539 -0.020377 0.042796 -0.003419 1.17624 3.57305 15.76777 0.059832 0.029579 0.021634 1.73753 6.32374 14.77611 -0.216462 0.044896 0.039518 6.54959 4.96903 17.92757 -0.135373 0.347975 -0.487415 4.31830 5.68026 18.02562 -0.078138 0.069256 0.792272 0.97890 1.10553 2.51757 -0.000374 -0.024708 -0.002094 1.91994 2.91559 1.70414 0.005101 -0.015756 0.015955 0.90863 5.97807 2.57133 0.002878 -0.005668 0.005198 2.02044 7.69333 1.66475 -0.003521 -0.011433 0.035146 5.74587 0.83143 2.53578 0.003561 -0.016688 -0.016339 6.68857 2.58671 1.68167 0.002779 -0.010341 0.017130 5.74850 5.70069 2.54215 0.012547 0.006567 0.004116 6.74205 7.43679 1.66582 0.009190 -0.018372 0.027706 5.98412 2.20506 13.12522 -0.012421 0.008915 -0.003940 0.78194 0.14143 14.49829 -0.036715 0.005123 0.016245 7.50207 8.36506 16.28094 0.075868 0.033631 0.015365 1.44608 2.63134 15.79622 0.002526 0.012881 -0.018934 1.19499 5.96348 15.50226 0.181639 -0.006064 -0.011528 7.49396 5.17032 17.80130 -0.078012 -0.093130 -0.207844 4.82079 6.17874 18.69151 0.438144 -0.339821 0.438918 3.95317 6.34978 17.40742 -0.857036 0.096638 -0.305483 ----------------------------------------------------------------------------------- total drift: 0.083009 0.052847 0.027135 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.9409267109 eV energy without entropy= -845.9970870072 energy(sigma->0) = -845.95964681 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.630 0.980 0.496 2.107 4 0.627 0.982 0.503 2.113 5 0.625 1.000 0.533 2.157 6 0.619 0.975 0.509 2.103 7 0.607 0.933 0.479 2.019 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.626 0.984 0.508 2.118 11 0.627 0.983 0.505 2.115 12 0.620 0.980 0.515 2.115 13 0.619 0.974 0.508 2.102 14 0.624 0.988 0.518 2.130 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.947 0.471 2.038 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.129 20 0.617 0.981 0.519 2.118 21 0.637 1.035 0.560 2.232 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.940 0.464 2.022 25 0.629 0.982 0.500 2.112 26 0.616 0.967 0.503 2.086 27 0.617 0.980 0.518 2.116 28 0.599 0.890 0.431 1.920 29 0.624 0.958 0.475 2.057 30 0.625 0.972 0.492 2.089 31 0.589 0.867 0.424 1.880 32 1.239 2.975 0.009 4.222 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.976 0.006 4.218 36 1.238 2.973 0.010 4.220 37 1.234 3.000 0.006 4.240 38 1.233 2.996 0.005 4.234 39 1.236 3.008 0.006 4.250 40 1.235 2.990 0.006 4.231 41 1.233 2.980 0.005 4.219 42 1.234 2.992 0.005 4.231 43 1.237 3.009 0.006 4.252 44 1.235 2.991 0.006 4.232 45 1.240 2.966 0.010 4.216 46 1.230 3.005 0.005 4.240 47 1.237 2.960 0.006 4.203 48 1.239 2.973 0.009 4.221 49 1.232 3.000 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.236 2.991 0.006 4.233 52 1.238 2.972 0.010 4.220 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.234 56 1.235 2.991 0.006 4.232 57 1.232 3.001 0.005 4.238 58 1.234 2.993 0.005 4.232 59 1.233 2.990 0.005 4.228 60 1.236 2.989 0.006 4.231 61 1.233 3.002 0.005 4.240 62 1.241 2.947 0.006 4.193 63 1.239 2.972 0.009 4.221 64 1.235 2.992 0.006 4.233 65 1.234 2.998 0.006 4.237 66 1.242 2.990 0.007 4.239 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.241 2.998 0.007 4.246 71 1.230 3.006 0.005 4.241 72 1.233 3.023 0.006 4.262 73 1.232 2.996 0.005 4.234 74 1.238 2.998 0.006 4.242 75 1.232 3.004 0.005 4.241 76 1.240 2.953 0.006 4.199 77 1.231 3.005 0.005 4.241 78 1.244 2.969 0.008 4.220 79 1.239 2.974 0.009 4.222 80 1.234 3.001 0.006 4.241 81 1.235 2.995 0.006 4.235 82 1.229 2.965 0.004 4.198 83 1.238 2.972 0.010 4.221 84 1.233 2.999 0.006 4.238 85 1.232 2.999 0.005 4.236 86 1.233 2.946 0.005 4.184 87 1.229 3.010 0.004 4.243 88 1.238 2.956 0.006 4.200 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.240 2.980 0.006 4.226 93 1.231 3.007 0.005 4.243 94 1.239 2.964 0.005 4.208 95 1.229 2.996 0.005 4.231 96 1.246 2.980 0.010 4.236 97 1.245 2.951 0.011 4.207 98 1.245 2.958 0.011 4.214 99 1.241 2.964 0.010 4.215 100 1.246 2.933 0.010 4.189 101 1.257 2.961 0.016 4.234 102 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 0.154 112 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 0.153 0.006 0.000 0.160 116 0.154 0.006 0.000 0.161 117 0.148 0.006 0.000 0.154 -------------------------------------------------- tot 108.10 239.22 16.07 363.39 total amount of memory used by VASP MPI-rank0 426137. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12071. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1083.557 User time (sec): 848.966 System time (sec): 234.591 Elapsed time (sec): 1084.519 Maximum memory used (kb): 955028. Average memory used (kb): N/A Minor page faults: 359923 Major page faults: 0 Voluntary context switches: 30217