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 2025.07.02 03:54:52 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.301 0.088 0.608- 55 1.63 45 1.63 78 1.64 35 1.64 4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63 6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.343 0.345 0.536- 39 1.63 43 1.64 35 1.66 41 1.67 8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.335 0.591 0.616- 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 0.343 0.838 0.539- 57 1.61 51 1.61 59 1.63 55 1.63 15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.810 0.125 0.618- 66 1.64 47 1.65 76 1.65 86 1.66 18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.597 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.837 0.355 0.536- 72 1.57 74 1.61 70 1.61 66 1.65 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 0.819 0.660 0.652- 92 1.63 97 1.64 82 1.66 62 1.69 25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.838 0.858 0.545- 90 1.63 82 1.65 88 1.69 86 1.73 29 0.965 0.389 0.651- 98 1.62 70 1.64 62 1.67 47 1.67 30 0.537 0.225 0.651- 95 1.62 78 1.62 96 1.66 76 1.68 31 0.569 0.520 0.705- 95 1.66 92 1.68 100 1.70 94 1.73 101 2.07 32 0.069 0.017 0.103- 102 1.00 11 1.61 33 0.079 0.030 0.438- 12 1.62 1 1.63 34 0.299 0.242 0.268- 2 1.63 6 1.63 35 0.300 0.184 0.551- 3 1.64 7 1.66 36 0.152 0.270 0.108- 103 0.97 4 1.67 37 0.153 0.278 0.415- 1 1.62 5 1.62 38 0.415 0.491 0.268- 9 1.62 6 1.63 39 0.352 0.434 0.595- 10 1.61 7 1.63 40 0.462 0.310 0.184- 6 1.63 18 1.63 41 0.446 0.376 0.481- 19 1.62 7 1.67 42 0.220 0.437 0.194- 6 1.63 4 1.63 43 0.196 0.406 0.514- 5 1.59 7 1.64 44 0.265 0.072 0.356- 1 1.63 2 1.63 45 0.149 0.071 0.636- 111 0.97 3 1.63 46 0.011 0.146 0.336- 16 1.62 1 1.62 47 0.896 0.232 0.659- 17 1.65 29 1.67 48 0.048 0.522 0.110- 104 1.00 4 1.61 49 0.068 0.528 0.431- 5 1.63 8 1.63 50 0.306 0.744 0.268- 9 1.63 13 1.63 51 0.381 0.687 0.562- 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 0.374 0.943 0.592- 3 1.63 14 1.63 56 0.474 0.811 0.186- 13 1.63 25 1.63 57 0.437 0.872 0.484- 14 1.61 26 1.62 58 0.231 0.936 0.192- 13 1.62 11 1.63 59 0.184 0.862 0.520- 14 1.63 12 1.63 60 0.274 0.579 0.358- 8 1.63 9 1.63 61 0.026 0.644 0.327- 23 1.62 8 1.62 62 0.924 0.540 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 0.782 0.203 0.557- 17 1.64 21 1.65 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 0.431 0.586- 21 1.61 29 1.64 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 1.61 19 1.63 75 0.756 0.099 0.360- 15 1.62 16 1.62 76 0.664 0.109 0.653- 17 1.65 30 1.68 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.389 0.152 0.662- 30 1.62 3 1.64 79 0.552 0.490 0.106- 108 1.00 18 1.61 80 0.585 0.580 0.438- 19 1.62 22 1.62 81 0.823 0.697 0.251- 23 1.62 27 1.63 82 0.836 0.720 0.586- 28 1.65 24 1.66 83 0.652 0.737 0.108- 109 0.97 25 1.66 84 0.646 0.832 0.411- 26 1.62 22 1.62 85 0.887 0.946 0.282- 16 1.62 27 1.63 86 0.880 0.980 0.595- 17 1.66 28 1.73 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 1.63 26 1.66 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.671 0.582 0.653- 24 1.63 31 1.68 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.429 0.599 0.674- 10 1.63 31 1.73 95 0.551 0.352 0.695- 30 1.62 31 1.66 96 0.538 0.272 0.583- 110 0.98 30 1.66 97 0.835 0.783 0.700- 112 0.97 24 1.64 98 0.121 0.369 0.673- 113 0.98 29 1.62 99 0.183 0.650 0.632- 114 0.97 10 1.63 100 0.675 0.530 0.762- 115 0.97 31 1.70 101 0.440 0.576 0.771- 117 0.98 116 0.99 31 2.07 102 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 0.612 0.228 0.561- 96 0.98 111 0.078 0.015 0.619- 45 0.97 112 0.775 0.862 0.695- 97 0.97 113 0.150 0.272 0.674- 98 0.98 114 0.131 0.610 0.663- 99 0.97 115 0.771 0.527 0.753- 100 0.97 116 0.505 0.622 0.798- 101 0.99 117 0.380 0.639 0.750- 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 0.301082710 0.087766230 0.608329660 0.097837850 0.396884080 0.149675610 0.090833690 0.381338180 0.462566510 0.348877110 0.370226080 0.228628800 0.342923920 0.345482470 0.536064560 0.126263950 0.630565070 0.381973250 0.377020630 0.623635060 0.306661370 0.335229020 0.590822940 0.616161590 0.110924510 0.895398760 0.146582620 0.085695800 0.875370290 0.463563250 0.357028540 0.871129810 0.228494140 0.343377500 0.838370550 0.538704720 0.622203930 0.172576020 0.386729050 0.866874770 0.098288940 0.308200490 0.809617900 0.125424350 0.617998700 0.594074430 0.368386390 0.148537670 0.597427490 0.424065810 0.460984870 0.844310140 0.346934370 0.229486500 0.836514250 0.355047980 0.536081870 0.629582630 0.678201850 0.385145050 0.873272220 0.604005720 0.305074550 0.818919280 0.660019210 0.652048360 0.601381020 0.868912000 0.147600060 0.587447680 0.924258020 0.463225340 0.854407730 0.849685990 0.226434890 0.838410280 0.857535680 0.544941550 0.964764250 0.388741060 0.650982030 0.536823220 0.225367100 0.651130350 0.568597090 0.520254110 0.704881560 0.068880470 0.016597420 0.103352750 0.078795040 0.030116140 0.438489050 0.298766660 0.242137380 0.268415090 0.300429800 0.184425000 0.550793280 0.151710360 0.270056660 0.107601940 0.153480100 0.277950270 0.414990090 0.415466680 0.490956790 0.267892510 0.352197110 0.434357820 0.595024700 0.462478430 0.310303500 0.184092420 0.445737650 0.376314110 0.480661710 0.220011690 0.436887430 0.194407420 0.195780750 0.405765340 0.513654600 0.264636230 0.071637870 0.356300840 0.149067950 0.070538140 0.636495150 0.011309780 0.146078830 0.336132900 0.896177360 0.232494470 0.659052960 0.048084850 0.521716000 0.109715960 0.068196260 0.528471950 0.431273550 0.305619540 0.743536570 0.268238630 0.380605850 0.686854790 0.561957750 0.163098530 0.763997970 0.106660480 0.141341520 0.779670260 0.412131620 0.419051070 0.993628100 0.268306190 0.373866840 0.942760180 0.591699500 0.473896150 0.810783380 0.185600020 0.437137360 0.871621810 0.483644420 0.230817350 0.936363140 0.192178080 0.184389230 0.862448970 0.519646270 0.274380060 0.578750610 0.358428320 0.026026410 0.643688400 0.326992240 0.923859220 0.539578990 0.680408550 0.555269620 0.989196100 0.104521440 0.572846940 0.081643320 0.441507980 0.814734990 0.196299270 0.256496980 0.782202260 0.203329820 0.557054080 0.647796590 0.238209030 0.108284560 0.656113790 0.326076100 0.410219240 0.876381810 0.446273250 0.283566260 0.921212680 0.430525070 0.585834730 0.972420920 0.330706880 0.185903040 0.943760340 0.327880310 0.487133410 0.713569880 0.406696550 0.194557140 0.703790780 0.437462880 0.514332830 0.756106810 0.098888730 0.359836870 0.663768180 0.109255390 0.653236450 0.505562790 0.187344010 0.337930610 0.389286970 0.152201100 0.661592090 0.551502030 0.490389150 0.105728730 0.585170850 0.580413760 0.438077880 0.823459700 0.697077910 0.251438030 0.836173580 0.720136720 0.586230580 0.651912480 0.737256710 0.107520710 0.645745510 0.832111690 0.410940420 0.886870190 0.946000990 0.281582690 0.880430320 0.980264200 0.595179050 0.982408670 0.836009010 0.182875660 0.933956330 0.829988440 0.486017190 0.724076780 0.910925840 0.191642820 0.690527030 0.906756620 0.519277100 0.773522520 0.623413830 0.359786520 0.671376250 0.581729650 0.653253450 0.517488120 0.682834440 0.334225970 0.429044850 0.599383840 0.673706510 0.551036590 0.352083550 0.695266610 0.537883630 0.271702410 0.582880910 0.835478600 0.783212750 0.699556380 0.121026430 0.368512770 0.673393010 0.182805840 0.649799220 0.631852700 0.674676660 0.530164060 0.762153160 0.440132260 0.576467860 0.771453110 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 0.611504410 0.227884050 0.561041790 0.077990810 0.014790780 0.618990770 0.774994700 0.861763650 0.695382470 0.149595100 0.272035320 0.673801110 0.130708780 0.609697740 0.663005290 0.771475180 0.527380250 0.752526750 0.504545420 0.622015290 0.797765700 0.380073730 0.638852590 0.749954160 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 0.30108271 0.08776623 0.60832966 0.09783785 0.39688408 0.14967561 0.09083369 0.38133818 0.46256651 0.34887711 0.37022608 0.22862880 0.34292392 0.34548247 0.53606456 0.12626395 0.63056507 0.38197325 0.37702063 0.62363506 0.30666137 0.33522902 0.59082294 0.61616159 0.11092451 0.89539876 0.14658262 0.08569580 0.87537029 0.46356325 0.35702854 0.87112981 0.22849414 0.34337750 0.83837055 0.53870472 0.62220393 0.17257602 0.38672905 0.86687477 0.09828894 0.30820049 0.80961790 0.12542435 0.61799870 0.59407443 0.36838639 0.14853767 0.59742749 0.42406581 0.46098487 0.84431014 0.34693437 0.22948650 0.83651425 0.35504798 0.53608187 0.62958263 0.67820185 0.38514505 0.87327222 0.60400572 0.30507455 0.81891928 0.66001921 0.65204836 0.60138102 0.86891200 0.14760006 0.58744768 0.92425802 0.46322534 0.85440773 0.84968599 0.22643489 0.83841028 0.85753568 0.54494155 0.96476425 0.38874106 0.65098203 0.53682322 0.22536710 0.65113035 0.56859709 0.52025411 0.70488156 0.06888047 0.01659742 0.10335275 0.07879504 0.03011614 0.43848905 0.29876666 0.24213738 0.26841509 0.30042980 0.18442500 0.55079328 0.15171036 0.27005666 0.10760194 0.15348010 0.27795027 0.41499009 0.41546668 0.49095679 0.26789251 0.35219711 0.43435782 0.59502470 0.46247843 0.31030350 0.18409242 0.44573765 0.37631411 0.48066171 0.22001169 0.43688743 0.19440742 0.19578075 0.40576534 0.51365460 0.26463623 0.07163787 0.35630084 0.14906795 0.07053814 0.63649515 0.01130978 0.14607883 0.33613290 0.89617736 0.23249447 0.65905296 0.04808485 0.52171600 0.10971596 0.06819626 0.52847195 0.43127355 0.30561954 0.74353657 0.26823863 0.38060585 0.68685479 0.56195775 0.16309853 0.76399797 0.10666048 0.14134152 0.77967026 0.41213162 0.41905107 0.99362810 0.26830619 0.37386684 0.94276018 0.59169950 0.47389615 0.81078338 0.18560002 0.43713736 0.87162181 0.48364442 0.23081735 0.93636314 0.19217808 0.18438923 0.86244897 0.51964627 0.27438006 0.57875061 0.35842832 0.02602641 0.64368840 0.32699224 0.92385922 0.53957899 0.68040855 0.55526962 0.98919610 0.10452144 0.57284694 0.08164332 0.44150798 0.81473499 0.19629927 0.25649698 0.78220226 0.20332982 0.55705408 0.64779659 0.23820903 0.10828456 0.65611379 0.32607610 0.41021924 0.87638181 0.44627325 0.28356626 0.92121268 0.43052507 0.58583473 0.97242092 0.33070688 0.18590304 0.94376034 0.32788031 0.48713341 0.71356988 0.40669655 0.19455714 0.70379078 0.43746288 0.51433283 0.75610681 0.09888873 0.35983687 0.66376818 0.10925539 0.65323645 0.50556279 0.18734401 0.33793061 0.38928697 0.15220110 0.66159209 0.55150203 0.49038915 0.10572873 0.58517085 0.58041376 0.43807788 0.82345970 0.69707791 0.25143803 0.83617358 0.72013672 0.58623058 0.65191248 0.73725671 0.10752071 0.64574551 0.83211169 0.41094042 0.88687019 0.94600099 0.28158269 0.88043032 0.98026420 0.59517905 0.98240867 0.83600901 0.18287566 0.93395633 0.82998844 0.48601719 0.72407678 0.91092584 0.19164282 0.69052703 0.90675662 0.51927710 0.77352252 0.62341383 0.35978652 0.67137625 0.58172965 0.65325345 0.51748812 0.68283444 0.33422597 0.42904485 0.59938384 0.67370651 0.55103659 0.35208355 0.69526661 0.53788363 0.27170241 0.58288091 0.83547860 0.78321275 0.69955638 0.12102643 0.36851277 0.67339301 0.18280584 0.64979922 0.63185270 0.67467666 0.53016406 0.76215316 0.44013226 0.57646786 0.77145311 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 0.61150441 0.22788405 0.56104179 0.07799081 0.01479078 0.61899077 0.77499470 0.86176365 0.69538247 0.14959510 0.27203532 0.67380111 0.13070878 0.60969774 0.66300529 0.77147518 0.52738025 0.75252675 0.50454542 0.62201529 0.79776570 0.38007373 0.63885259 0.74995416 position of ions in cartesian coordinates (Angst): 1.22250913 1.26131072 9.04343871 3.61638795 1.20185624 7.19583206 2.93384627 0.85522223 14.25175261 0.95336332 3.86736548 3.50655229 0.88511254 3.71588125 10.83686017 3.39957020 3.60760140 5.35624237 3.34156041 3.36649174 12.55874897 1.23035633 6.14442782 8.94874707 3.67380967 6.07689959 7.18436444 3.26657884 5.75716779 14.43523656 1.08088392 8.72505205 3.43409071 0.83504730 8.52988822 10.86021148 3.47900034 8.48856763 5.35308759 3.34598024 8.16935092 12.62060179 6.06295420 1.68163596 9.06016443 8.44710516 0.95775888 7.22042246 7.88917590 1.22217500 14.47827578 5.78885135 3.58967487 3.47989300 5.82152464 4.13223295 10.79980602 8.22722818 3.38063952 5.37633629 8.15126254 3.45970113 12.55915450 6.13485461 6.60861585 9.02305498 8.50944396 5.88562502 7.14718893 7.97981152 6.43143839 15.27598032 5.86004910 8.46695658 3.45792697 5.72427818 9.00626591 10.85229503 8.32562233 8.27961219 5.30484414 8.16973806 8.35610208 12.76671625 9.40097158 3.78801729 15.25099868 5.23097724 2.19604914 15.25447348 5.54059200 5.06952253 16.51373963 0.67119334 0.16173057 2.42131515 0.76780408 0.29346131 10.27278115 2.91127794 2.35946411 6.28834284 2.92748411 1.79709622 12.90380871 1.47831430 2.63151851 2.52086382 1.49555921 2.70843637 9.72225503 4.04844028 4.78404007 6.27610000 3.43192134 4.23252159 13.94004826 4.50653782 3.02369660 4.31285831 4.34341030 3.66692511 11.26078873 2.14386431 4.25717092 4.55451483 1.90775028 3.95390732 12.03373560 2.57870011 0.69806233 8.34730206 1.45256581 0.68734621 14.91160470 0.11020612 1.42343886 7.87481402 8.73263897 2.26550051 15.44008185 0.46855417 5.08376765 2.57039040 0.66452618 5.14959979 10.10373872 2.97805460 7.24525827 6.28420879 3.70874520 6.69293287 13.16536634 1.58928427 7.44464070 2.49880759 1.37727700 7.59735651 9.65528771 4.08336772 9.68223017 6.28579156 3.64307813 9.18655688 13.86214654 4.61779573 7.90053271 4.34817788 4.25960632 8.49336184 11.33066671 2.24915812 9.12422207 4.50228656 1.79674766 8.40397875 12.17410653 2.67364711 5.63953114 8.39714398 0.25360967 6.27230575 7.66066956 9.00237987 5.25783034 15.94039378 5.41072486 9.63904334 2.44869485 5.58200389 0.79555864 10.34350767 7.93903846 1.91280290 6.00912917 7.62202913 1.98131083 13.05048473 6.31233727 2.32118502 2.53685602 6.39338273 3.17738986 9.61048508 8.53974480 4.34862936 6.64329960 8.97659114 4.19517405 13.72474859 9.47558062 3.22251366 4.35527693 9.19630276 3.19497066 11.41240565 6.95325325 3.96298133 4.55802242 6.85796257 4.26277829 12.04962495 7.36774671 0.96360343 8.43014304 6.46796955 1.06461948 15.30381451 4.92636561 1.82553998 7.91693019 3.79333681 1.48309622 15.49956778 5.37401226 4.77850880 2.47697885 5.70209202 5.65573741 10.26314839 8.02405482 6.79255022 5.89060971 8.14794294 7.01724264 13.73402243 6.35244382 7.18406530 2.51896079 6.29235089 8.10836258 9.62738066 8.64194693 9.21813637 6.59682915 8.57919478 9.55200805 13.94366433 9.57290445 8.14633932 4.28435244 9.10076935 8.08767296 11.38625520 7.05563585 8.87635288 4.48974666 6.72871635 8.83572667 12.16545773 7.53745096 6.07474385 8.42896346 6.54210502 5.66855986 15.30421279 5.04256984 6.65375729 7.83013907 4.18075031 5.84058794 15.78338053 5.36947686 3.43081478 16.28848365 5.24131021 2.64755523 13.65554744 8.14117083 7.63187566 16.38898301 1.17932026 3.59090635 15.77603595 1.78131860 6.33185154 14.80284286 6.57426527 5.16608825 17.85548034 4.28878958 5.61728730 18.07335660 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 5.95869465 2.22057511 13.14390752 0.75996741 0.14412609 14.50151768 7.55179636 8.39730077 16.29119798 1.45770252 2.65079921 15.78559679 1.27366818 5.94108988 15.53267577 7.51750103 5.13896192 17.62995589 4.91645203 6.06111603 18.68979953 3.70356005 6.22518407 17.56968608 -------------------------------------------------------------------------------------------------------- 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) : 0.4227305E+04 (-0.2387647E+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 = 46202.21013992 -Hartree energ DENC = -76310.35704954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.24623688 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01331976 eigenvalues EBANDS = -1937.86714521 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.30541821 eV energy without entropy = 4227.29209845 energy(sigma->0) = 4227.30097829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4655885E+04 (-0.4559283E+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 = 46202.21013992 -Hartree energ DENC = -76310.35704954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.24623688 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02172299 eigenvalues EBANDS = -6593.76025321 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.57928656 eV energy without entropy = -428.60100956 energy(sigma->0) = -428.58652756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.5139092E+03 (-0.5116831E+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 = 46202.21013992 -Hartree energ DENC = -76310.35704954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.24623688 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.07211259 eigenvalues EBANDS = -7107.71984808 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.48849183 eV energy without entropy = -942.56060443 energy(sigma->0) = -942.51252936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1232157E+02 (-0.1227400E+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 = 46202.21013992 -Hartree energ DENC = -76310.35704954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.24623688 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.07937503 eigenvalues EBANDS = -7120.04867906 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.81006037 eV energy without entropy = -954.88943540 energy(sigma->0) = -954.83651872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4057908E+00 (-0.4052634E+00) number of electron 559.9999922 magnetization augmentation part 51.8875231 magnetization Broyden mixing: rms(total) = 0.81094E+01 rms(broyden)= 0.81038E+01 rms(prec ) = 0.84216E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46202.21013992 -Hartree energ DENC = -76310.35704954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.24623688 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.07808098 eigenvalues EBANDS = -7120.45317577 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.21585114 eV energy without entropy = -955.29393211 energy(sigma->0) = -955.24187813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080137E+03 (-0.4696844E+02) number of electron 559.9999931 magnetization augmentation part 42.2556768 magnetization Broyden mixing: rms(total) = 0.37464E+01 rms(broyden)= 0.37441E+01 rms(prec ) = 0.37799E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1342 1.1342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46202.21013992 -Hartree energ DENC = -77629.04382759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.98673419 PAW double counting = 45821.13928845 -45424.46283828 entropy T*S EENTRO = 0.12211644 eigenvalues EBANDS = -5753.87088555 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20210143 eV energy without entropy = -847.32421787 energy(sigma->0) = -847.24280691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4850172E+00 (-0.1468932E+01) number of electron 559.9999929 magnetization augmentation part 41.5657874 magnetization Broyden mixing: rms(total) = 0.14615E+01 rms(broyden)= 0.14612E+01 rms(prec ) = 0.14923E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2742 1.2742 1.2742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46202.21013992 -Hartree energ DENC = -77849.66482880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.11530599 PAW double counting = 65326.68799498 -64929.68791084 entropy T*S EENTRO = 0.10678210 eigenvalues EBANDS = -5544.20173851 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.71708418 eV energy without entropy = -846.82386628 energy(sigma->0) = -846.75267822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3399 total energy-change (2. order) : 0.3611699E+00 (-0.1762936E+00) number of electron 559.9999928 magnetization augmentation part 41.7804756 magnetization Broyden mixing: rms(total) = 0.62097E+00 rms(broyden)= 0.62091E+00 rms(prec ) = 0.63965E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4934 1.0593 1.0593 2.3616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46202.21013992 -Hartree energ DENC = -77962.30134385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.97794907 PAW double counting = 75143.34508986 -74746.38314862 entropy T*S EENTRO = 0.01866932 eigenvalues EBANDS = -5434.94044095 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35591427 eV energy without entropy = -846.37458359 energy(sigma->0) = -846.36213738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.8949330E-01 (-0.7144601E-01) number of electron 559.9999928 magnetization augmentation part 41.7278303 magnetization Broyden mixing: rms(total) = 0.11581E+00 rms(broyden)= 0.11575E+00 rms(prec ) = 0.13015E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4331 2.4770 0.9431 1.2006 1.1115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46202.21013992 -Hartree energ DENC = -78087.53428097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.32010046 PAW double counting = 82583.67808001 -82187.25039642 entropy T*S EENTRO = 0.01830324 eigenvalues EBANDS = -5314.42553820 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26642097 eV energy without entropy = -846.28472422 energy(sigma->0) = -846.27252205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.1452319E-01 (-0.1481585E-01) number of electron 559.9999928 magnetization augmentation part 41.6744516 magnetization Broyden mixing: rms(total) = 0.81020E-01 rms(broyden)= 0.80935E-01 rms(prec ) = 0.92401E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3716 2.5349 1.3455 1.0349 0.9714 0.9714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46202.21013992 -Hartree energ DENC = -78124.08127574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.39540502 PAW double counting = 82787.23708166 -82390.83201699 entropy T*S EENTRO = 0.03347330 eigenvalues EBANDS = -5278.93187595 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25189779 eV energy without entropy = -846.28537109 energy(sigma->0) = -846.26305555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.1258966E-01 (-0.3084766E-02) number of electron 559.9999928 magnetization augmentation part 41.6896548 magnetization Broyden mixing: rms(total) = 0.45901E-01 rms(broyden)= 0.45872E-01 rms(prec ) = 0.57373E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4008 2.5078 1.8177 1.0395 0.9694 1.0352 1.0352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46202.21013992 -Hartree energ DENC = -78140.98622662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55680079 PAW double counting = 82622.07805803 -82225.57682145 entropy T*S EENTRO = 0.04175787 eigenvalues EBANDS = -5262.28018765 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23930812 eV energy without entropy = -846.28106599 energy(sigma->0) = -846.25322741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.6606893E-02 (-0.9407625E-03) number of electron 559.9999927 magnetization augmentation part 41.6769049 magnetization Broyden mixing: rms(total) = 0.34623E-01 rms(broyden)= 0.34506E-01 rms(prec ) = 0.44542E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2875 2.5590 1.7626 1.0237 1.0237 1.0072 0.8182 0.8182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46202.21013992 -Hartree energ DENC = -78161.25470690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76850965 PAW double counting = 82304.82044495 -81908.27719931 entropy T*S EENTRO = 0.04238196 eigenvalues EBANDS = -5242.25944247 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23270123 eV energy without entropy = -846.27508319 energy(sigma->0) = -846.24682855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.1575459E-02 (-0.6499297E-03) number of electron 559.9999928 magnetization augmentation part 41.6822551 magnetization Broyden mixing: rms(total) = 0.23800E-01 rms(broyden)= 0.23650E-01 rms(prec ) = 0.34623E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3067 2.6471 2.3780 1.0086 1.0086 1.0329 1.0329 0.8240 0.5215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46202.21013992 -Hartree energ DENC = -78165.76112195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78350601 PAW double counting = 82295.67300339 -81899.10373775 entropy T*S EENTRO = 0.04301329 eigenvalues EBANDS = -5237.79309967 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23112577 eV energy without entropy = -846.27413906 energy(sigma->0) = -846.24546353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.2838967E-02 (-0.2989010E-03) number of electron 559.9999928 magnetization augmentation part 41.6823947 magnetization Broyden mixing: rms(total) = 0.11626E-01 rms(broyden)= 0.11547E-01 rms(prec ) = 0.20724E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3210 2.6888 2.4820 1.0574 1.0574 1.1043 1.1043 0.9734 0.9734 0.4477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46202.21013992 -Hartree energ DENC = -78182.59771272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87953924 PAW double counting = 82117.36043831 -81720.74144351 entropy T*S EENTRO = 0.04306145 eigenvalues EBANDS = -5221.09948048 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22828680 eV energy without entropy = -846.27134825 energy(sigma->0) = -846.24264062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.9459929E-03 (-0.2714642E-03) number of electron 559.9999928 magnetization augmentation part 41.6832379 magnetization Broyden mixing: rms(total) = 0.90923E-02 rms(broyden)= 0.90797E-02 rms(prec ) = 0.15568E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3759 2.9608 2.5699 1.6577 1.0613 1.0613 1.0874 1.0874 1.0221 0.7840 0.4667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46202.21013992 -Hartree energ DENC = -78193.54944621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91445610 PAW double counting = 82104.15576005 -81707.52506128 entropy T*S EENTRO = 0.04227601 eigenvalues EBANDS = -5210.19452838 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22923279 eV energy without entropy = -846.27150881 energy(sigma->0) = -846.24332480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3291 total energy-change (2. order) :-0.3981646E-02 (-0.1543722E-03) number of electron 559.9999928 magnetization augmentation part 41.6818391 magnetization Broyden mixing: rms(total) = 0.52878E-02 rms(broyden)= 0.52754E-02 rms(prec ) = 0.86181E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4955 4.0002 2.5821 1.9954 1.5053 1.0101 1.0101 1.0976 1.0976 0.8455 0.8455 0.4615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46202.21013992 -Hartree energ DENC = -78208.68672210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96947751 PAW double counting = 82112.44596432 -81715.81332841 entropy T*S EENTRO = 0.04197381 eigenvalues EBANDS = -5195.11789048 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23321444 eV energy without entropy = -846.27518826 energy(sigma->0) = -846.24720571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.3630368E-02 (-0.1757654E-03) number of electron 559.9999928 magnetization augmentation part 41.6812170 magnetization Broyden mixing: rms(total) = 0.47044E-02 rms(broyden)= 0.46967E-02 rms(prec ) = 0.60208E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4508 4.3380 2.6120 2.0849 1.3951 1.0168 1.0168 1.1093 1.1093 0.8275 0.8275 0.4649 0.6074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46202.21013992 -Hartree energ DENC = -78217.21440117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99286205 PAW double counting = 82125.70022104 -81729.06893672 entropy T*S EENTRO = 0.04228150 eigenvalues EBANDS = -5186.61618242 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23684481 eV energy without entropy = -846.27912631 energy(sigma->0) = -846.25093864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.1167706E-02 (-0.2779911E-04) number of electron 559.9999928 magnetization augmentation part 41.6810953 magnetization Broyden mixing: rms(total) = 0.40778E-02 rms(broyden)= 0.40761E-02 rms(prec ) = 0.49900E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4683 4.5106 2.5916 2.2310 0.9799 0.9799 1.4103 1.0332 1.0332 1.0977 1.0977 0.8303 0.8303 0.4626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46202.21013992 -Hartree energ DENC = -78218.89418154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99218408 PAW double counting = 82135.39987307 -81738.76972686 entropy T*S EENTRO = 0.04245210 eigenvalues EBANDS = -5184.93592426 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23801251 eV energy without entropy = -846.28046461 energy(sigma->0) = -846.25216321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.1009931E-02 (-0.9594045E-05) number of electron 559.9999928 magnetization augmentation part 41.6809956 magnetization Broyden mixing: rms(total) = 0.22995E-02 rms(broyden)= 0.22981E-02 rms(prec ) = 0.31301E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5848 5.9213 2.6805 2.3153 1.4754 1.4754 1.0346 1.0346 0.9727 0.9727 1.0355 1.0083 1.0083 0.7899 0.4627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46202.21013992 -Hartree energ DENC = -78220.33501966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99440828 PAW double counting = 82150.06727590 -81753.43809291 entropy T*S EENTRO = 0.04265698 eigenvalues EBANDS = -5183.49756195 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23902245 eV energy without entropy = -846.28167942 energy(sigma->0) = -846.25324144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2661 total energy-change (2. order) :-0.1227730E-02 (-0.4506344E-05) number of electron 559.9999928 magnetization augmentation part 41.6810945 magnetization Broyden mixing: rms(total) = 0.15350E-02 rms(broyden)= 0.15332E-02 rms(prec ) = 0.20251E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6654 6.6226 2.6677 2.4372 2.4372 1.0791 1.0791 1.0356 1.0356 1.2291 1.1206 1.1206 1.0036 0.8252 0.8252 0.4627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46202.21013992 -Hartree energ DENC = -78221.97622167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99144757 PAW double counting = 82158.60166568 -81761.97263721 entropy T*S EENTRO = 0.04299794 eigenvalues EBANDS = -5181.85481339 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24025018 eV energy without entropy = -846.28324812 energy(sigma->0) = -846.25458282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2850 total energy-change (2. order) :-0.5841676E-03 (-0.5778654E-05) number of electron 559.9999928 magnetization augmentation part 41.6813270 magnetization Broyden mixing: rms(total) = 0.12448E-02 rms(broyden)= 0.12418E-02 rms(prec ) = 0.15933E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6449 6.9998 2.7660 2.3767 2.3767 1.4024 1.1211 1.1211 1.0562 1.0562 1.0538 1.0538 0.8849 0.8849 0.9232 0.7779 0.4627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46202.21013992 -Hartree energ DENC = -78222.49192530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99065616 PAW double counting = 82157.67589848 -81761.04692106 entropy T*S EENTRO = 0.04343485 eigenvalues EBANDS = -5181.33928838 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24083434 eV energy without entropy = -846.28426920 energy(sigma->0) = -846.25531263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2850 total energy-change (2. order) :-0.1591631E-03 (-0.4879945E-05) number of electron 559.9999928 magnetization augmentation part 41.6811547 magnetization Broyden mixing: rms(total) = 0.10582E-02 rms(broyden)= 0.10547E-02 rms(prec ) = 0.13552E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6003 7.0743 2.8991 2.3809 2.2016 1.3903 1.1107 1.1107 1.1076 1.1076 1.0033 1.0033 0.9625 0.8201 0.8201 0.4627 0.8751 0.8751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46202.21013992 -Hartree energ DENC = -78222.49749547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99069738 PAW double counting = 82158.10160651 -81761.47310806 entropy T*S EENTRO = 0.04377053 eigenvalues EBANDS = -5181.33377531 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24099351 eV energy without entropy = -846.28476404 energy(sigma->0) = -846.25558368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.2130617E-04 (-0.1050073E-05) number of electron 559.9999928 magnetization augmentation part 41.6812262 magnetization Broyden mixing: rms(total) = 0.89314E-03 rms(broyden)= 0.89294E-03 rms(prec ) = 0.12202E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5797 7.2404 2.9698 2.3526 2.3526 0.9350 0.9350 1.1238 1.1238 1.2272 1.2272 1.2208 0.9947 0.9947 0.9721 0.4627 0.7745 0.7638 0.7638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46202.21013992 -Hartree energ DENC = -78222.49755839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99017869 PAW double counting = 82158.87979203 -81762.25113456 entropy T*S EENTRO = 0.04384853 eigenvalues EBANDS = -5181.33345202 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24101481 eV energy without entropy = -846.28486335 energy(sigma->0) = -846.25563099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1932 total energy-change (2. order) :-0.6197266E-04 (-0.5125180E-07) number of electron 559.9999928 magnetization augmentation part 41.6811651 magnetization Broyden mixing: rms(total) = 0.69438E-03 rms(broyden)= 0.69332E-03 rms(prec ) = 0.11012E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6650 7.6074 2.9466 2.9466 2.6987 1.5886 1.5886 1.1937 1.1937 1.0312 1.0312 1.0778 1.0778 0.9428 0.9428 0.8940 0.8940 0.4627 0.7582 0.7582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46202.21013992 -Hartree energ DENC = -78222.46397095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99118779 PAW double counting = 82157.70632482 -81761.07792508 entropy T*S EENTRO = 0.04411903 eigenvalues EBANDS = -5181.36812330 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24107679 eV energy without entropy = -846.28519582 energy(sigma->0) = -846.25578313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.4734757E-04 (-0.2845045E-06) number of electron 559.9999928 magnetization augmentation part 41.6810706 magnetization Broyden mixing: rms(total) = 0.92632E-03 rms(broyden)= 0.92286E-03 rms(prec ) = 0.13791E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7000 7.9187 1.9619 3.1067 2.6189 2.6189 1.6516 1.6516 1.1971 1.1971 1.0362 1.0362 0.9850 0.9850 0.4627 1.0658 1.0658 0.9108 0.9108 0.8092 0.8092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46202.21013992 -Hartree energ DENC = -78222.41098664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99250750 PAW double counting = 82155.44354944 -81758.81491368 entropy T*S EENTRO = 0.04468203 eigenvalues EBANDS = -5181.42327368 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24112413 eV energy without entropy = -846.28580616 energy(sigma->0) = -846.25601814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2130 total energy-change (2. order) :-0.1966550E-04 (-0.1782038E-06) number of electron 559.9999928 magnetization augmentation part 41.6809964 magnetization Broyden mixing: rms(total) = 0.13832E-02 rms(broyden)= 0.13804E-02 rms(prec ) = 0.15913E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7172 7.9096 3.4064 3.3441 2.4434 2.4434 1.7856 1.7856 1.2003 1.2003 1.0192 1.0192 0.9959 0.9959 1.0471 1.0471 0.9348 0.9348 0.7880 0.7880 0.4627 0.5104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46202.21013992 -Hartree energ DENC = -78222.61486044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99466961 PAW double counting = 82156.08384009 -81759.45670407 entropy T*S EENTRO = 0.04362155 eigenvalues EBANDS = -5181.21902144 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24114380 eV energy without entropy = -846.28476534 energy(sigma->0) = -846.25568431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 2949 total energy-change (2. order) :-0.3238049E-04 (-0.5391114E-05) number of electron 559.9999928 magnetization augmentation part 41.6806397 magnetization Broyden mixing: rms(total) = 0.18874E-02 rms(broyden)= 0.18856E-02 rms(prec ) = 0.20535E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6399 7.9236 3.2529 3.3148 2.4133 2.4133 1.8209 1.8209 1.2006 1.2006 1.0191 1.0191 0.9973 0.9973 1.0492 1.0492 0.9359 0.9359 0.7900 0.7900 0.4627 0.5452 0.1257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46202.21013992 -Hartree energ DENC = -78222.72169491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99502843 PAW double counting = 82156.95948916 -81760.33277822 entropy T*S EENTRO = 0.04300661 eigenvalues EBANDS = -5181.11153816 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24117618 eV energy without entropy = -846.28418279 energy(sigma->0) = -846.25551172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2319 total energy-change (2. order) :-0.1829794E-05 (-0.2862057E-05) number of electron 559.9999928 magnetization augmentation part 41.6806397 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46202.21013992 -Hartree energ DENC = -78222.73560010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99408963 PAW double counting = 82156.95544096 -81760.32843021 entropy T*S EENTRO = 0.04288786 eigenvalues EBANDS = -5181.09687705 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24117801 eV energy without entropy = -846.28406587 energy(sigma->0) = -846.25547396 -------------------------------------------------------------------------------------------------------- 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 -90.0964 2 -90.1585 3 -89.9434 4 -89.9459 5 -89.7691 6 -90.1453 7 -90.0351 8 -89.9816 9 -90.1006 10 -89.5980 11 -89.9242 12 -90.1928 13 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-.195E+00 0.172E-03 0.186E-03 -.132E-02 0.352E+02 0.211E+01 -.196E+03 -.397E+02 -.537E+01 0.202E+03 0.453E+01 0.320E+01 -.621E+01 0.790E-03 -.292E-04 -.167E-02 -.913E+02 0.479E+01 -.142E+03 0.997E+02 -.497E+01 0.140E+03 -.818E+01 0.220E+00 0.168E+01 0.170E-02 -.431E-03 -.896E-03 -.333E+02 -.550E+02 -.176E+03 0.382E+02 0.583E+02 0.181E+03 -.533E+01 -.332E+01 -.512E+01 0.453E-03 0.181E-03 -.414E-03 0.726E+02 -.727E+02 -.112E+03 -.774E+02 0.776E+02 0.108E+03 0.499E+01 -.476E+01 0.441E+01 -.841E-03 0.324E-03 -.140E-02 ----------------------------------------------------------------------------------------------- -.108E+03 -.814E+02 0.872E+02 0.142E-13 0.995E-13 -.188E-11 0.108E+03 0.815E+02 -.876E+02 0.217E-03 0.214E-02 0.435E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.22251 1.26131 9.04344 0.015547 0.143283 0.186263 3.61639 1.20186 7.19583 -0.071102 -0.050502 0.041656 2.93385 0.85522 14.25175 -0.023043 -0.121092 -0.355995 0.95336 3.86737 3.50655 -0.015181 -0.026701 0.100803 0.88511 3.71588 10.83686 -0.027776 0.452379 -0.523403 3.39957 3.60760 5.35624 -0.008323 0.012224 0.035998 3.34156 3.36649 12.55875 -0.112592 -0.162369 0.187708 1.23036 6.14443 8.94875 -0.117504 -0.232805 0.334986 3.67381 6.07690 7.18436 -0.026086 0.001446 0.162394 3.26658 5.75717 14.43524 0.063420 0.065384 0.133140 1.08088 8.72505 3.43409 -0.009580 0.002458 0.088935 0.83505 8.52989 10.86021 0.354191 -0.198683 0.012513 3.47900 8.48857 5.35309 -0.011034 -0.037643 0.042558 3.34598 8.16935 12.62060 0.082463 0.069332 0.324043 6.06295 1.68164 9.06016 0.029707 -0.024249 -0.112331 8.44711 0.95776 7.22042 0.089257 -0.014081 0.001796 7.88918 1.22218 14.47828 -0.024719 0.003199 0.016550 5.78885 3.58967 3.47989 0.043399 -0.028884 0.113607 5.82152 4.13223 10.79981 -0.267421 0.855646 -0.118654 8.22723 3.38064 5.37634 0.028149 0.043114 0.035300 8.15126 3.45970 12.55915 -0.251676 -0.122247 -0.007135 6.13485 6.60862 9.02305 -0.069575 -0.089316 0.222853 8.50944 5.88563 7.14719 0.077972 0.038730 0.136143 7.97981 6.43144 15.27598 -0.371908 -0.288033 0.010153 5.86005 8.46696 3.45793 0.045481 0.005953 0.134297 5.72428 9.00627 10.85230 0.267196 -0.672893 0.604410 8.32562 8.27961 5.30484 0.006999 0.000440 0.010474 8.16974 8.35610 12.76672 0.119176 -0.091764 0.235624 9.40097 3.78802 15.25100 -0.093516 0.128440 -0.079008 5.23098 2.19605 15.25447 0.079451 0.166326 -0.158962 5.54059 5.06952 16.51374 -0.350168 0.198862 -0.434411 0.67119 0.16173 2.42132 -0.006007 -0.006576 -0.029146 0.76780 0.29346 10.27278 -0.107179 -0.011624 -0.063797 2.91128 2.35946 6.28834 0.002786 0.034944 -0.023410 2.92748 1.79710 12.90381 0.063379 -0.069342 0.132241 1.47831 2.63152 2.52086 0.014538 0.023403 -0.038071 1.49556 2.70844 9.72226 -0.040814 -0.226842 -0.183587 4.04844 4.78404 6.27610 0.021840 -0.103750 -0.067879 3.43192 4.23252 13.94005 0.107124 -0.001068 -0.014488 4.50654 3.02370 4.31286 0.056324 -0.020320 -0.050835 4.34341 3.66693 11.26079 -0.367093 -0.650114 1.072909 2.14386 4.25717 4.55451 -0.067644 0.024400 -0.042908 1.90775 3.95391 12.03374 -0.106142 0.060053 -0.149820 2.57870 0.69806 8.34730 0.052743 -0.010855 -0.073473 1.45257 0.68735 14.91160 0.153592 0.211617 0.165801 0.11021 1.42344 7.87481 -0.069621 0.011325 -0.082786 8.73264 2.26550 15.44008 0.034973 0.109636 0.025994 0.46855 5.08377 2.57039 -0.001521 0.004976 -0.023086 0.66453 5.14960 10.10374 -0.270594 0.196068 -0.496472 2.97805 7.24526 6.28421 -0.017144 0.079687 -0.067990 3.70875 6.69293 13.16537 0.045038 -0.104110 -0.007747 1.58928 7.44464 2.49881 0.013668 -0.021276 -0.035979 1.37728 7.59736 9.65529 -0.038286 0.117410 -0.024032 4.08337 9.68223 6.28579 0.020994 -0.056600 -0.036124 3.64308 9.18656 13.86215 -0.047129 0.040167 -0.048571 4.61780 7.90053 4.34818 0.041990 0.003921 -0.035652 4.25961 8.49336 11.33067 0.349039 0.169485 -0.400240 2.24916 9.12422 4.50229 -0.049808 0.026799 -0.035555 1.79675 8.40398 12.17411 -0.107644 0.023757 -0.093540 2.67365 5.63953 8.39714 0.087301 0.026322 -0.124976 0.25361 6.27231 7.66067 -0.039390 0.063429 -0.133990 9.00238 5.25783 15.94039 0.064992 -0.085067 -0.092060 5.41072 9.63904 2.44869 0.005405 -0.005170 -0.040821 5.58200 0.79556 10.34351 0.096231 -0.043792 0.209285 7.93904 1.91280 6.00913 -0.032749 0.050581 -0.017978 7.62203 1.98131 13.05048 0.034472 0.111445 -0.079667 6.31234 2.32119 2.53686 -0.014046 0.008495 -0.035192 6.39338 3.17739 9.61049 0.083386 -0.090463 0.139815 8.53974 4.34863 6.64330 -0.018064 -0.117971 -0.095027 8.97659 4.19517 13.72475 0.152964 0.057369 0.301110 9.47558 3.22251 4.35528 0.083539 -0.023163 -0.061375 9.19630 3.19497 11.41241 1.031017 -0.356110 -1.735318 6.95325 3.96298 4.55802 -0.076535 0.017258 -0.049329 6.85796 4.26278 12.04962 0.070954 -0.025875 -0.001160 7.36775 0.96360 8.43014 -0.068641 0.016733 0.029140 6.46797 1.06462 15.30381 0.041118 -0.032324 -0.034461 4.92637 1.82554 7.91693 0.045486 0.007724 0.031410 3.79334 1.48310 15.49957 -0.018249 -0.016070 0.147432 5.37401 4.77851 2.47698 -0.008865 0.016365 -0.061619 5.70209 5.65574 10.26315 -0.202306 0.102607 -0.418429 8.02405 6.79255 5.89061 -0.038124 0.066579 -0.056018 8.14794 7.01724 13.73402 0.177802 0.163076 -0.172301 6.35244 7.18407 2.51896 0.011918 0.000526 -0.039157 6.29235 8.10836 9.62738 0.001125 0.112941 -0.091315 8.64195 9.21814 6.59683 0.005069 -0.054156 -0.038524 8.57919 9.55201 13.94366 -0.023645 0.022960 -0.067710 9.57290 8.14634 4.28435 0.094730 -0.020983 -0.048377 9.10077 8.08767 11.38626 -0.856226 0.466803 1.841513 7.05564 8.87635 4.48975 -0.092532 0.045308 -0.067636 6.72872 8.83573 12.16546 -0.077689 0.060262 -0.076301 7.53745 6.07474 8.42896 0.000499 -0.012446 -0.061458 6.54211 5.66856 15.30421 0.206082 0.012173 0.000021 5.04257 6.65376 7.83014 -0.023119 0.022073 -0.104874 4.18075 5.84059 15.78338 0.265688 -0.031530 0.223932 5.36948 3.43081 16.28848 0.124703 0.033225 -0.038827 5.24131 2.64756 13.65555 -0.080637 0.048962 0.214761 8.14117 7.63188 16.38898 0.017169 -0.111582 -0.078786 1.17932 3.59091 15.77604 0.037355 -0.088956 0.016045 1.78132 6.33185 14.80284 -0.153063 0.117976 -0.046884 6.57427 5.16609 17.85548 -0.385998 0.150154 -0.151286 4.28879 5.61729 18.07336 0.261050 -0.481679 0.406558 0.97890 1.10553 2.51757 0.001045 -0.022134 -0.000854 1.91994 2.91559 1.70414 0.005502 -0.014968 0.017127 0.90863 5.97807 2.57133 0.004627 -0.001977 0.005608 2.02044 7.69333 1.66475 -0.003087 -0.010231 0.035757 5.74587 0.83143 2.53578 0.004225 -0.016084 -0.015520 6.68857 2.58671 1.68167 0.003131 -0.010026 0.019184 5.74850 5.70069 2.54215 0.013627 0.009381 0.004550 6.74205 7.43679 1.66582 0.009516 -0.017438 0.028210 5.95869 2.22058 13.14391 0.144668 -0.039452 -0.118347 0.75997 0.14413 14.50152 -0.169903 -0.156988 -0.137940 7.55180 8.39730 16.29120 0.021829 0.043623 -0.020782 1.45770 2.65080 15.78560 0.038082 0.038248 -0.000566 1.27367 5.94109 15.53268 0.033631 -0.061486 0.106511 7.51750 5.13896 17.62996 0.218501 0.039185 -0.045992 4.91645 6.06112 18.68980 -0.384646 -0.011121 -0.183322 3.70356 6.22518 17.56969 0.136473 0.146332 0.212152 ----------------------------------------------------------------------------------- total drift: 0.059880 0.035841 0.046185 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.2411780084 eV energy without entropy= -846.2840658711 energy(sigma->0) = -846.25547396 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.982 0.499 2.110 4 0.627 0.982 0.503 2.113 5 0.625 0.999 0.532 2.156 6 0.619 0.975 0.509 2.103 7 0.606 0.930 0.476 2.012 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.626 0.985 0.509 2.120 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.516 2.117 13 0.619 0.975 0.508 2.102 14 0.625 0.991 0.521 2.137 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.948 0.473 2.041 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 0.636 1.030 0.556 2.222 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.939 0.462 2.020 25 0.629 0.982 0.500 2.112 26 0.615 0.966 0.502 2.083 27 0.617 0.980 0.518 2.116 28 0.599 0.890 0.430 1.920 29 0.623 0.954 0.471 2.048 30 0.623 0.964 0.485 2.073 31 0.591 0.873 0.427 1.892 32 1.238 2.974 0.009 4.221 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 35 1.236 2.973 0.006 4.215 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.236 3.007 0.006 4.250 40 1.235 2.990 0.006 4.230 41 1.234 2.980 0.005 4.219 42 1.234 2.991 0.005 4.230 43 1.238 3.010 0.006 4.254 44 1.235 2.991 0.006 4.232 45 1.238 2.976 0.010 4.224 46 1.230 3.005 0.005 4.240 47 1.236 2.960 0.006 4.202 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.236 2.991 0.006 4.232 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 2.983 0.007 4.230 56 1.235 2.991 0.006 4.231 57 1.232 3.004 0.005 4.242 58 1.234 2.992 0.005 4.231 59 1.234 2.994 0.005 4.232 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.240 62 1.241 2.944 0.006 4.191 63 1.239 2.972 0.009 4.220 64 1.235 2.992 0.006 4.232 65 1.234 2.997 0.006 4.237 66 1.242 2.991 0.007 4.239 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.001 0.005 4.239 70 1.241 2.996 0.007 4.244 71 1.230 3.006 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.997 0.006 4.241 75 1.232 3.004 0.005 4.241 76 1.239 2.952 0.006 4.198 77 1.231 3.005 0.005 4.241 78 1.242 2.975 0.007 4.225 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.241 81 1.235 2.994 0.006 4.235 82 1.229 2.970 0.005 4.204 83 1.238 2.972 0.010 4.220 84 1.233 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.233 2.944 0.005 4.182 87 1.229 3.009 0.004 4.242 88 1.239 2.955 0.006 4.199 89 1.233 2.995 0.005 4.233 90 1.230 2.982 0.004 4.216 91 1.231 3.007 0.005 4.244 92 1.241 2.970 0.006 4.217 93 1.231 3.007 0.005 4.242 94 1.237 2.969 0.005 4.212 95 1.230 2.986 0.005 4.220 96 1.245 2.981 0.010 4.237 97 1.244 2.951 0.011 4.207 98 1.246 2.957 0.011 4.214 99 1.242 2.965 0.010 4.217 100 1.246 2.946 0.011 4.202 101 1.248 2.958 0.014 4.220 102 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 0.149 0.006 0.000 0.156 111 0.150 0.006 0.000 0.156 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.152 0.006 0.000 0.158 115 0.154 0.006 0.000 0.161 116 0.148 0.005 0.000 0.153 117 0.147 0.006 0.000 0.153 -------------------------------------------------- tot 108.09 239.21 16.06 363.36 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): 1053.629 User time (sec): 844.030 System time (sec): 209.598 Elapsed time (sec): 1054.395 Maximum memory used (kb): 946000. Average memory used (kb): N/A Minor page faults: 329475 Major page faults: 0 Voluntary context switches: 24970