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 14:37:50 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 1.61 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 1.66 100 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 0.688 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 0.882 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 1.61 31 1.66 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.423 0.597 0.675- 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 0.97 10 1.63 100 0.672 0.510 0.765- 115 0.97 31 1.72 101 0.443 0.582 0.770- 116 0.96 117 0.99 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 0.014 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 0.97 115 0.769 0.531 0.760- 100 0.97 116 0.495 0.634 0.797- 101 0.96 117 0.405 0.652 0.743- 101 0.99 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.125458640 0.129440610 0.386015120 0.371127790 0.123339160 0.307150860 0.301970270 0.087984110 0.608614670 0.097837850 0.396884080 0.149675610 0.090833690 0.381338180 0.462566510 0.348877110 0.370226080 0.228628800 0.342706470 0.346086590 0.536211530 0.126263950 0.630565070 0.381973250 0.377020630 0.623635060 0.306661370 0.331904810 0.590785650 0.617101320 0.110924510 0.895398760 0.146582620 0.085695800 0.875370290 0.463563250 0.357028540 0.871129810 0.228494140 0.344284810 0.838042290 0.539370540 0.622203930 0.172576020 0.386729050 0.866874770 0.098288940 0.308200490 0.811118380 0.124023520 0.617460620 0.594074430 0.368386390 0.148537670 0.597427490 0.424065810 0.460984870 0.844310140 0.346934370 0.229486500 0.836094380 0.353795930 0.535930670 0.629582630 0.678201850 0.385145050 0.873272220 0.604005720 0.305074550 0.814334610 0.657320550 0.652307370 0.601381020 0.868912000 0.147600060 0.587447680 0.924258020 0.463225340 0.854407730 0.849685990 0.226434890 0.838655510 0.856308060 0.545115730 0.964469030 0.387986070 0.650769520 0.538772870 0.223217300 0.650292690 0.565952160 0.515488000 0.706518780 0.068880470 0.016597420 0.103352750 0.078795040 0.030116140 0.438489050 0.298766660 0.242137380 0.268415090 0.301103310 0.185842700 0.551722700 0.151710360 0.270056660 0.107601940 0.153480100 0.277950270 0.414990090 0.415466680 0.490956790 0.267892510 0.355806240 0.436211450 0.594464270 0.462478430 0.310303500 0.184092420 0.445737650 0.376314110 0.480661710 0.220011690 0.436887430 0.194407420 0.195784060 0.406589340 0.513511250 0.264636230 0.071637870 0.356300840 0.149525450 0.071772870 0.637344430 0.011309780 0.146078830 0.336132900 0.896459570 0.231368550 0.658780540 0.048084850 0.521716000 0.109715960 0.068196260 0.528471950 0.431273550 0.305619540 0.743536570 0.268238630 0.382209140 0.688436970 0.564156240 0.163098530 0.763997970 0.106660480 0.141341520 0.779670260 0.412131620 0.419051070 0.993628100 0.268306190 0.375379160 0.943984520 0.591302370 0.473896150 0.810783380 0.185600020 0.437137360 0.871621810 0.483644420 0.230817350 0.936363140 0.192178080 0.184922620 0.862162150 0.519547870 0.274380060 0.578750610 0.358428320 0.026026410 0.643688400 0.326992240 0.922036620 0.538469440 0.679594630 0.555269620 0.989196100 0.104521440 0.572846940 0.081643320 0.441507980 0.814734990 0.196299270 0.256496980 0.783332380 0.201639040 0.556188530 0.647796590 0.238209030 0.108284560 0.656113790 0.326076100 0.410219240 0.876381810 0.446273250 0.283566260 0.920983420 0.428965830 0.585789590 0.972420920 0.330706880 0.185903040 0.943760340 0.327880310 0.487133410 0.713569880 0.406696550 0.194557140 0.703726710 0.436714170 0.514375320 0.756106810 0.098888730 0.359836870 0.665502180 0.106933000 0.652575570 0.505562790 0.187344010 0.337930610 0.392155530 0.148742580 0.662433630 0.551502030 0.490389150 0.105728730 0.585170850 0.580413760 0.438077880 0.823459700 0.697077910 0.251438030 0.835007080 0.718822500 0.586253990 0.651912480 0.737256710 0.107520710 0.645745510 0.832111690 0.410940420 0.886870190 0.946000990 0.281582690 0.882398690 0.978911060 0.594577850 0.982408670 0.836009010 0.182875660 0.933956330 0.829988440 0.486017190 0.724076780 0.910925840 0.191642820 0.690597850 0.907086150 0.519181100 0.773522520 0.623413830 0.359786520 0.666494160 0.583340800 0.656499500 0.517488120 0.682834440 0.334225970 0.422851630 0.596629240 0.675435650 0.550177500 0.349631780 0.694058070 0.540516270 0.270125930 0.582498900 0.832125210 0.781134860 0.699370050 0.120753820 0.366734210 0.673050400 0.178291930 0.649110360 0.630756610 0.672407170 0.510494850 0.765045700 0.443253320 0.582303330 0.769561010 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 0.614074050 0.226265090 0.560239390 0.080129360 0.014466650 0.618838930 0.770049510 0.858492490 0.694952130 0.148418350 0.270058360 0.674237120 0.123022200 0.611887530 0.661748490 0.769494640 0.530559780 0.759579950 0.494571630 0.634034560 0.797447880 0.404706420 0.651624810 0.743449990 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 0.30197027 0.08798411 0.60861467 0.09783785 0.39688408 0.14967561 0.09083369 0.38133818 0.46256651 0.34887711 0.37022608 0.22862880 0.34270647 0.34608659 0.53621153 0.12626395 0.63056507 0.38197325 0.37702063 0.62363506 0.30666137 0.33190481 0.59078565 0.61710132 0.11092451 0.89539876 0.14658262 0.08569580 0.87537029 0.46356325 0.35702854 0.87112981 0.22849414 0.34428481 0.83804229 0.53937054 0.62220393 0.17257602 0.38672905 0.86687477 0.09828894 0.30820049 0.81111838 0.12402352 0.61746062 0.59407443 0.36838639 0.14853767 0.59742749 0.42406581 0.46098487 0.84431014 0.34693437 0.22948650 0.83609438 0.35379593 0.53593067 0.62958263 0.67820185 0.38514505 0.87327222 0.60400572 0.30507455 0.81433461 0.65732055 0.65230737 0.60138102 0.86891200 0.14760006 0.58744768 0.92425802 0.46322534 0.85440773 0.84968599 0.22643489 0.83865551 0.85630806 0.54511573 0.96446903 0.38798607 0.65076952 0.53877287 0.22321730 0.65029269 0.56595216 0.51548800 0.70651878 0.06888047 0.01659742 0.10335275 0.07879504 0.03011614 0.43848905 0.29876666 0.24213738 0.26841509 0.30110331 0.18584270 0.55172270 0.15171036 0.27005666 0.10760194 0.15348010 0.27795027 0.41499009 0.41546668 0.49095679 0.26789251 0.35580624 0.43621145 0.59446427 0.46247843 0.31030350 0.18409242 0.44573765 0.37631411 0.48066171 0.22001169 0.43688743 0.19440742 0.19578406 0.40658934 0.51351125 0.26463623 0.07163787 0.35630084 0.14952545 0.07177287 0.63734443 0.01130978 0.14607883 0.33613290 0.89645957 0.23136855 0.65878054 0.04808485 0.52171600 0.10971596 0.06819626 0.52847195 0.43127355 0.30561954 0.74353657 0.26823863 0.38220914 0.68843697 0.56415624 0.16309853 0.76399797 0.10666048 0.14134152 0.77967026 0.41213162 0.41905107 0.99362810 0.26830619 0.37537916 0.94398452 0.59130237 0.47389615 0.81078338 0.18560002 0.43713736 0.87162181 0.48364442 0.23081735 0.93636314 0.19217808 0.18492262 0.86216215 0.51954787 0.27438006 0.57875061 0.35842832 0.02602641 0.64368840 0.32699224 0.92203662 0.53846944 0.67959463 0.55526962 0.98919610 0.10452144 0.57284694 0.08164332 0.44150798 0.81473499 0.19629927 0.25649698 0.78333238 0.20163904 0.55618853 0.64779659 0.23820903 0.10828456 0.65611379 0.32607610 0.41021924 0.87638181 0.44627325 0.28356626 0.92098342 0.42896583 0.58578959 0.97242092 0.33070688 0.18590304 0.94376034 0.32788031 0.48713341 0.71356988 0.40669655 0.19455714 0.70372671 0.43671417 0.51437532 0.75610681 0.09888873 0.35983687 0.66550218 0.10693300 0.65257557 0.50556279 0.18734401 0.33793061 0.39215553 0.14874258 0.66243363 0.55150203 0.49038915 0.10572873 0.58517085 0.58041376 0.43807788 0.82345970 0.69707791 0.25143803 0.83500708 0.71882250 0.58625399 0.65191248 0.73725671 0.10752071 0.64574551 0.83211169 0.41094042 0.88687019 0.94600099 0.28158269 0.88239869 0.97891106 0.59457785 0.98240867 0.83600901 0.18287566 0.93395633 0.82998844 0.48601719 0.72407678 0.91092584 0.19164282 0.69059785 0.90708615 0.51918110 0.77352252 0.62341383 0.35978652 0.66649416 0.58334080 0.65649950 0.51748812 0.68283444 0.33422597 0.42285163 0.59662924 0.67543565 0.55017750 0.34963178 0.69405807 0.54051627 0.27012593 0.58249890 0.83212521 0.78113486 0.69937005 0.12075382 0.36673421 0.67305040 0.17829193 0.64911036 0.63075661 0.67240717 0.51049485 0.76504570 0.44325332 0.58230333 0.76956101 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 0.61407405 0.22626509 0.56023939 0.08012936 0.01446665 0.61883893 0.77004951 0.85849249 0.69495213 0.14841835 0.27005836 0.67423712 0.12302220 0.61188753 0.66174849 0.76949464 0.53055978 0.75957995 0.49457163 0.63403456 0.79744788 0.40470642 0.65162481 0.74344999 position of ions in cartesian coordinates (Angst): 1.22250913 1.26131072 9.04343871 3.61638795 1.20185624 7.19583206 2.94249494 0.85734532 14.25842973 0.95336332 3.86736548 3.50655229 0.88511254 3.71588125 10.83686017 3.39957020 3.60760140 5.35624237 3.33944151 3.37237848 12.56219214 1.23035633 6.14442782 8.94874707 3.67380967 6.07689959 7.18436444 3.23418668 5.75680443 14.45725225 1.08088392 8.72505205 3.43409071 0.83504730 8.52988822 10.86021148 3.47900034 8.48856763 5.35308759 3.35482136 8.16615225 12.63620041 6.06295420 1.68163596 9.06016443 8.44710516 0.95775888 7.22042246 7.90379705 1.20852487 14.46566982 5.78885135 3.58967487 3.47989300 5.82152464 4.13223295 10.79980602 8.22722818 3.38063952 5.37633629 8.14717119 3.44750076 12.55561224 6.13485461 6.60861585 9.02305498 8.50944396 5.88562502 7.14718893 7.93513703 6.40514178 15.28204833 5.86004910 8.46695658 3.45792697 5.72427818 9.00626591 10.85229503 8.32562233 8.27961219 5.30484414 8.17212766 8.34413976 12.77079689 9.39809486 3.78066042 15.24602007 5.24997525 2.17510080 15.23484905 5.51481895 5.02308003 16.55209589 0.67119334 0.16173057 2.42131515 0.76780408 0.29346131 10.27278115 2.91127794 2.35946411 6.28834284 2.93404701 1.81091074 12.92558286 1.47831430 2.63151851 2.52086382 1.49555921 2.70843637 9.72225503 4.04844028 4.78404007 6.27610000 3.46708986 4.25058396 13.92691869 4.50653782 3.02369660 4.31285831 4.34341030 3.66692511 11.26078873 2.14386431 4.25717092 4.55451483 1.90778253 3.96193664 12.03037724 2.57870011 0.69806233 8.34730206 1.45702383 0.69937781 14.93150136 0.11020612 1.42343886 7.87481402 8.73538892 2.25452919 15.43369968 0.46855417 5.08376765 2.57039040 0.66452618 5.14959979 10.10373872 2.97805460 7.24525827 6.28420879 3.72436817 6.70835014 13.21687186 1.58928427 7.44464070 2.49880759 1.37727700 7.59735651 9.65528771 4.08336772 9.68223017 6.28579156 3.65781466 9.19848724 13.85284271 4.61779573 7.90053271 4.34817788 4.25960632 8.49336184 11.33066671 2.24915812 9.12422207 4.50228656 1.80194518 8.40118388 12.17180124 2.67364711 5.63953114 8.39714398 0.25360967 6.27230575 7.66066956 8.98461988 5.24701853 15.92132552 5.41072486 9.63904334 2.44869485 5.58200389 0.79555864 10.34350767 7.93903846 1.91280290 6.00912917 7.63304138 1.96483533 13.03020690 6.31233727 2.32118502 2.53685602 6.39338273 3.17738986 9.61048508 8.53974480 4.34862936 6.64329960 8.97435716 4.17998032 13.72369106 9.47558062 3.22251366 4.35527693 9.19630276 3.19497066 11.41240565 6.95325325 3.96298133 4.55802242 6.85733825 4.25548262 12.05062040 7.36774671 0.96360343 8.43014304 6.48486620 1.04198937 15.28833163 4.92636561 1.82553998 7.91693019 3.82128897 1.44939530 15.51928310 5.37401226 4.77850880 2.47697885 5.70209202 5.65573741 10.26314839 8.02405482 6.79255022 5.89060971 8.13657619 7.00443646 13.73457088 6.35244382 7.18406530 2.51896079 6.29235089 8.10836258 9.62738066 8.64194693 9.21813637 6.59682915 8.59837520 9.53882262 13.92957960 9.57290445 8.14633932 4.28435244 9.10076935 8.08767296 11.38625520 7.05563585 8.87635288 4.48974666 6.72940644 8.83893771 12.16320867 7.53745096 6.07474385 8.42896346 6.49453237 5.68425942 15.38026021 5.04256984 6.65375729 7.83013907 4.12040160 5.81374624 15.82389027 5.36110562 3.40692395 16.26017037 5.26696350 2.63219350 13.64659783 8.10849433 7.61162804 16.38461773 1.17666386 3.57357550 15.76800940 1.73733362 6.32513906 14.77716402 6.55215063 4.97442518 17.92324584 4.31920219 5.67414998 18.02902908 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 5.98373405 2.20479944 13.12510915 0.78080613 0.14096767 14.49796042 7.50360884 8.36542554 16.28111612 1.44623590 2.63153508 15.79581149 1.19876768 5.96242790 15.50323186 7.49820201 5.16994428 17.79519600 4.81926423 6.17823564 18.68235375 3.94358886 6.34964067 17.41730846 -------------------------------------------------------------------------------------------------------- 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 1362 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2901 total energy-change (2. order) : 0.4228431E+04 (-0.2387689E+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 = 46139.34034963 -Hartree energ DENC = -76245.56999063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.36023844 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01280436 eigenvalues EBANDS = -1938.77255379 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.43076442 eV energy without entropy = 4228.41796006 energy(sigma->0) = 4228.42649630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4656805E+04 (-0.4561265E+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 = 46139.34034963 -Hartree energ DENC = -76245.56999063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.36023844 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01793289 eigenvalues EBANDS = -6595.58233637 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.37388964 eV energy without entropy = -428.39182253 energy(sigma->0) = -428.37986727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5139619E+03 (-0.5116969E+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 = 46139.34034963 -Hartree energ DENC = -76245.56999063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.36023844 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01911304 eigenvalues EBANDS = -7109.54539208 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.33576521 eV energy without entropy = -942.35487824 energy(sigma->0) = -942.34213622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1230852E+02 (-0.1226150E+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 = 46139.34034963 -Hartree energ DENC = -76245.56999063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.36023844 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01826394 eigenvalues EBANDS = -7121.85306090 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.64428311 eV energy without entropy = -954.66254705 energy(sigma->0) = -954.65037109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4042421E+00 (-0.4036999E+00) number of electron 560.0000013 magnetization augmentation part 51.8917314 magnetization Broyden mixing: rms(total) = 0.81130E+01 rms(broyden)= 0.81074E+01 rms(prec ) = 0.84253E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.34034963 -Hartree energ DENC = -76245.56999063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.36023844 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01804968 eigenvalues EBANDS = -7122.25708877 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.04852525 eV energy without entropy = -955.06657493 energy(sigma->0) = -955.05454181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080747E+03 (-0.4698390E+02) number of electron 560.0000014 magnetization augmentation part 42.2578572 magnetization Broyden mixing: rms(total) = 0.37475E+01 rms(broyden)= 0.37452E+01 rms(prec ) = 0.37809E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1346 1.1346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.34034963 -Hartree energ DENC = -77562.74078060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.12331567 PAW double counting = 45837.05989715 -45440.38807713 entropy T*S EENTRO = 0.01919761 eigenvalues EBANDS = -5757.10493640 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.97386308 eV energy without entropy = -846.99306069 energy(sigma->0) = -846.98026228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.5180371E+00 (-0.1463074E+01) number of electron 560.0000013 magnetization augmentation part 41.5675209 magnetization Broyden mixing: rms(total) = 0.14575E+01 rms(broyden)= 0.14572E+01 rms(prec ) = 0.14867E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2773 1.2773 1.2773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.34034963 -Hartree energ DENC = -77784.46768471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.26816936 PAW double counting = 65371.52236947 -64974.52292303 entropy T*S EENTRO = 0.03093759 eigenvalues EBANDS = -5546.34421528 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45582598 eV energy without entropy = -846.48676356 energy(sigma->0) = -846.46613851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3725871E+00 (-0.1032192E+00) number of electron 560.0000015 magnetization augmentation part 41.7878048 magnetization Broyden mixing: rms(total) = 0.60067E+00 rms(broyden)= 0.60059E+00 rms(prec ) = 0.61980E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5304 1.0790 1.0790 2.4331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.34034963 -Hartree energ DENC = -77895.77759622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.18206832 PAW double counting = 75273.88556748 -74876.92185656 entropy T*S EENTRO = 0.02804193 eigenvalues EBANDS = -5438.53698441 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08323886 eV energy without entropy = -846.11128079 energy(sigma->0) = -846.09258617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3453 total energy-change (2. order) : 0.9499174E-01 (-0.5577247E-01) number of electron 560.0000013 magnetization augmentation part 41.7078460 magnetization Broyden mixing: rms(total) = 0.10455E+00 rms(broyden)= 0.10440E+00 rms(prec ) = 0.11982E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3905 2.5278 1.1168 1.1168 0.8008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.34034963 -Hartree energ DENC = -78028.54867793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.87040158 PAW double counting = 82767.34412097 -82370.92721711 entropy T*S EENTRO = 0.01710719 eigenvalues EBANDS = -5310.80150243 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.98824712 eV energy without entropy = -846.00535431 energy(sigma->0) = -845.99394951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) : 0.2224862E-01 (-0.8393635E-02) number of electron 560.0000012 magnetization augmentation part 41.6845622 magnetization Broyden mixing: rms(total) = 0.10816E+00 rms(broyden)= 0.10793E+00 rms(prec ) = 0.12392E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2509 2.5423 1.1197 1.1197 0.7363 0.7363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.34034963 -Hartree energ DENC = -78054.94666659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.52915146 PAW double counting = 82915.91649020 -82519.48879906 entropy T*S EENTRO = 0.04368259 eigenvalues EBANDS = -5285.07737771 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.96599850 eV energy without entropy = -846.00968109 energy(sigma->0) = -845.98055936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) : 0.6551582E-02 (-0.4685815E-02) number of electron 560.0000015 magnetization augmentation part 41.6857418 magnetization Broyden mixing: rms(total) = 0.10418E+00 rms(broyden)= 0.10320E+00 rms(prec ) = 0.11689E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2127 2.5469 1.5940 1.0256 1.0256 0.5422 0.5422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.34034963 -Hartree energ DENC = -78065.95085109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61870197 PAW double counting = 82818.06370804 -82421.59872561 entropy T*S EENTRO = 0.06572356 eigenvalues EBANDS = -5274.21552440 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.95944692 eV energy without entropy = -846.02517047 energy(sigma->0) = -845.98135477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3741 total energy-change (2. order) : 0.1507535E-01 (-0.2869370E-02) number of electron 560.0000011 magnetization augmentation part 41.6798983 magnetization Broyden mixing: rms(total) = 0.81907E-01 rms(broyden)= 0.80893E-01 rms(prec ) = 0.96168E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1947 2.5437 1.9333 1.0254 1.0254 0.7064 0.7064 0.4226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.34034963 -Hartree energ DENC = -78081.85414299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81952638 PAW double counting = 82513.16773155 -82116.64733422 entropy T*S EENTRO = 0.07097255 eigenvalues EBANDS = -5258.55864547 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.94437157 eV energy without entropy = -846.01534412 energy(sigma->0) = -845.96802908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.1682532E-01 (-0.1232172E-02) number of electron 560.0000011 magnetization augmentation part 41.6787683 magnetization Broyden mixing: rms(total) = 0.82410E-01 rms(broyden)= 0.81785E-01 rms(prec ) = 0.10034E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0472 2.5440 1.9387 1.0267 1.0267 0.6951 0.6951 0.4197 0.0312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.34034963 -Hartree energ DENC = -78095.62136848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90339641 PAW double counting = 82338.32768374 -81941.75924383 entropy T*S EENTRO = 0.11124174 eigenvalues EBANDS = -5244.94677644 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92754625 eV energy without entropy = -846.03878798 energy(sigma->0) = -845.96462682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) : 0.1908665E-02 (-0.8407656E-03) number of electron 560.0000011 magnetization augmentation part 41.6785148 magnetization Broyden mixing: rms(total) = 0.71748E-01 rms(broyden)= 0.71738E-01 rms(prec ) = 0.90245E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9815 2.5456 1.9608 1.0306 1.0306 0.7407 0.7407 0.3973 0.1936 0.1936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.34034963 -Hartree energ DENC = -78095.37020442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90399421 PAW double counting = 82338.56468762 -81941.99593609 entropy T*S EENTRO = 0.11159414 eigenvalues EBANDS = -5245.19729366 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92563758 eV energy without entropy = -846.03723173 energy(sigma->0) = -845.96283563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) : 0.1627446E-02 (-0.3593014E-04) number of electron 560.0000011 magnetization augmentation part 41.6787024 magnetization Broyden mixing: rms(total) = 0.72312E-01 rms(broyden)= 0.72309E-01 rms(prec ) = 0.90689E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9503 2.5445 1.9201 1.0287 1.0287 0.7427 0.7427 0.4222 0.4222 0.3734 0.2775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.34034963 -Hartree energ DENC = -78095.65915821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90488869 PAW double counting = 82339.68750440 -81943.11765605 entropy T*S EENTRO = 0.11334933 eigenvalues EBANDS = -5244.91045893 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92401013 eV energy without entropy = -846.03735947 energy(sigma->0) = -845.96179324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 4371 total energy-change (2. order) : 0.3700947E-02 (-0.6614548E-04) number of electron 560.0000011 magnetization augmentation part 41.6790826 magnetization Broyden mixing: rms(total) = 0.71250E-01 rms(broyden)= 0.71248E-01 rms(prec ) = 0.88812E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0264 2.5716 2.0704 0.9809 0.9809 1.0337 1.0337 0.8346 0.5291 0.5291 0.3632 0.3632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.34034963 -Hartree energ DENC = -78095.86962183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90248405 PAW double counting = 82347.59349164 -81951.02381752 entropy T*S EENTRO = 0.11823856 eigenvalues EBANDS = -5244.69860469 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92030919 eV energy without entropy = -846.03854775 energy(sigma->0) = -845.95972204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 4371 total energy-change (2. order) : 0.6467653E-02 (-0.4485036E-02) number of electron 560.0000012 magnetization augmentation part 41.6819891 magnetization Broyden mixing: rms(total) = 0.79733E-01 rms(broyden)= 0.79468E-01 rms(prec ) = 0.91226E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9857 2.5713 2.1059 1.0134 1.0134 1.0363 1.0363 0.6992 0.6992 0.4836 0.4291 0.3702 0.3702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.34034963 -Hartree energ DENC = -78105.50248568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96507426 PAW double counting = 82288.05318065 -81891.45942927 entropy T*S EENTRO = 0.12932539 eigenvalues EBANDS = -5235.15702750 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91384153 eV energy without entropy = -846.04316692 energy(sigma->0) = -845.95695000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3449163E-02 (-0.1331833E-02) number of electron 560.0000014 magnetization augmentation part 41.6817487 magnetization Broyden mixing: rms(total) = 0.69143E-01 rms(broyden)= 0.69035E-01 rms(prec ) = 0.80366E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9532 2.5637 2.1549 0.9039 0.9039 1.0387 1.0387 0.6526 0.6526 0.6585 0.4276 0.4276 0.4841 0.4841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.34034963 -Hartree energ DENC = -78110.27150966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98151257 PAW double counting = 82277.86760609 -81881.26392517 entropy T*S EENTRO = 0.13138664 eigenvalues EBANDS = -5230.41298345 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91039237 eV energy without entropy = -846.04177901 energy(sigma->0) = -845.95418792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3912 total energy-change (2. order) : 0.2816695E-02 (-0.1769974E-02) number of electron 560.0000013 magnetization augmentation part 41.6826245 magnetization Broyden mixing: rms(total) = 0.50427E-01 rms(broyden)= 0.50315E-01 rms(prec ) = 0.58858E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9880 2.5990 2.4043 1.0664 1.0664 1.0767 1.0767 0.9249 0.6926 0.6926 0.3918 0.3918 0.5112 0.5112 0.4261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.34034963 -Hartree energ DENC = -78113.95690988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98715545 PAW double counting = 82255.21312587 -81858.59738643 entropy T*S EENTRO = 0.13163174 eigenvalues EBANDS = -5226.74271304 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.90757568 eV energy without entropy = -846.03920742 energy(sigma->0) = -845.95145292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 4137 total energy-change (2. order) :-0.9128630E-02 (-0.6243540E-02) number of electron 560.0000012 magnetization augmentation part 41.6825509 magnetization Broyden mixing: rms(total) = 0.61195E-01 rms(broyden)= 0.60947E-01 rms(prec ) = 0.77228E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9710 2.7110 2.4638 0.9486 0.9486 1.2330 1.0758 1.0758 0.7454 0.7454 0.3931 0.3931 0.5026 0.5026 0.4127 0.4127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.34034963 -Hartree energ DENC = -78123.01663856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03542808 PAW double counting = 82187.32723771 -81790.69022974 entropy T*S EENTRO = 0.12104293 eigenvalues EBANDS = -5217.75106534 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91670431 eV energy without entropy = -846.03774723 energy(sigma->0) = -845.95705195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.9053340E-02 (-0.4214019E-02) number of electron 560.0000014 magnetization augmentation part 41.6836472 magnetization Broyden mixing: rms(total) = 0.41373E-01 rms(broyden)= 0.41083E-01 rms(prec ) = 0.46553E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9704 2.8715 2.5290 0.9452 0.9452 0.9114 0.9114 1.1376 1.1376 1.0045 0.3989 0.3989 0.5560 0.5560 0.4263 0.4263 0.3710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.34034963 -Hartree energ DENC = -78131.19450375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06533275 PAW double counting = 82206.07203050 -81809.42578542 entropy T*S EENTRO = 0.13614443 eigenvalues EBANDS = -5209.61839010 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.90765097 eV energy without entropy = -846.04379539 energy(sigma->0) = -845.95303244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.2852228E-03 (-0.7652332E-03) number of electron 560.0000014 magnetization augmentation part 41.6827040 magnetization Broyden mixing: rms(total) = 0.26996E-01 rms(broyden)= 0.26946E-01 rms(prec ) = 0.30270E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9609 2.8706 2.5429 0.9274 0.9274 1.1073 1.1073 1.1318 1.1318 0.9638 0.3977 0.3977 0.5599 0.5599 0.4905 0.4905 0.4054 0.3228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.34034963 -Hartree energ DENC = -78136.39075290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09393331 PAW double counting = 82188.21592342 -81791.56528714 entropy T*S EENTRO = 0.13641299 eigenvalues EBANDS = -5204.45568649 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.90793619 eV energy without entropy = -846.04434918 energy(sigma->0) = -845.95340719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) :-0.1344892E-02 (-0.2928887E-03) number of electron 560.0000014 magnetization augmentation part 41.6816262 magnetization Broyden mixing: rms(total) = 0.20620E-01 rms(broyden)= 0.20531E-01 rms(prec ) = 0.24503E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9957 2.9431 2.5704 1.3433 1.3433 0.9256 0.9256 1.1726 1.1726 1.0155 0.7103 0.7103 0.3973 0.3973 0.4872 0.4872 0.4734 0.4734 0.3737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.34034963 -Hartree energ DENC = -78138.96814971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10471196 PAW double counting = 82193.10711354 -81796.45752754 entropy T*S EENTRO = 0.13628120 eigenvalues EBANDS = -5201.88923115 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.90928108 eV energy without entropy = -846.04556228 energy(sigma->0) = -845.95470815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.2556083E-02 (-0.2785830E-03) number of electron 560.0000013 magnetization augmentation part 41.6822606 magnetization Broyden mixing: rms(total) = 0.16870E-01 rms(broyden)= 0.16769E-01 rms(prec ) = 0.19766E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0198 3.0294 2.6215 1.6410 1.6410 0.9245 0.9245 1.1256 1.1256 0.9710 0.8109 0.8109 0.3973 0.3973 0.5854 0.5854 0.4959 0.4959 0.4313 0.3612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.34034963 -Hartree energ DENC = -78144.98369141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11963590 PAW double counting = 82196.08793539 -81799.43510351 entropy T*S EENTRO = 0.13650667 eigenvalues EBANDS = -5195.89464083 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91183716 eV energy without entropy = -846.04834384 energy(sigma->0) = -845.95733939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2285096E-02 (-0.2283658E-03) number of electron 560.0000013 magnetization augmentation part 41.6802792 magnetization Broyden mixing: rms(total) = 0.19988E-01 rms(broyden)= 0.19910E-01 rms(prec ) = 0.24158E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0463 3.0105 2.6376 2.0713 2.0713 0.9301 0.9301 1.0840 1.0840 0.9089 0.9089 0.8415 0.6756 0.6756 0.3972 0.3972 0.5351 0.4839 0.4839 0.4207 0.3789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.34034963 -Hartree energ DENC = -78149.48635513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13970009 PAW double counting = 82188.69771528 -81792.04710839 entropy T*S EENTRO = 0.13682221 eigenvalues EBANDS = -5191.41241695 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91412226 eV energy without entropy = -846.05094447 energy(sigma->0) = -845.95972966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1238311E-02 (-0.1318849E-03) number of electron 560.0000013 magnetization augmentation part 41.6795495 magnetization Broyden mixing: rms(total) = 0.14233E-01 rms(broyden)= 0.14194E-01 rms(prec ) = 0.16241E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0931 3.6832 2.6066 2.2028 2.2028 0.9307 0.9307 1.0674 1.0674 1.0856 1.0856 0.8851 0.7589 0.7589 0.3972 0.3972 0.5676 0.5676 0.4867 0.4867 0.4087 0.3774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.34034963 -Hartree energ DENC = -78152.22121687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14502907 PAW double counting = 82185.83489480 -81789.18581556 entropy T*S EENTRO = 0.13842999 eigenvalues EBANDS = -5188.68420262 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91536057 eV energy without entropy = -846.05379056 energy(sigma->0) = -845.96150390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 3642 total energy-change (2. order) :-0.2164086E-02 (-0.2684805E-03) number of electron 560.0000014 magnetization augmentation part 41.6798040 magnetization Broyden mixing: rms(total) = 0.23643E-01 rms(broyden)= 0.23497E-01 rms(prec ) = 0.28580E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0984 4.3010 2.5774 1.7603 1.7603 1.7207 0.9301 0.9301 1.1306 1.1306 1.0210 1.0210 0.7974 0.7974 0.3972 0.3972 0.6215 0.6215 0.4810 0.4810 0.4786 0.4388 0.3704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.34034963 -Hartree energ DENC = -78155.50631237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14652127 PAW double counting = 82192.66151541 -81796.01209560 entropy T*S EENTRO = 0.14015677 eigenvalues EBANDS = -5185.40483076 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91752466 eV energy without entropy = -846.05768143 energy(sigma->0) = -845.96424358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 3435 total energy-change (2. order) :-0.4511317E-04 (-0.1301973E-03) number of electron 560.0000014 magnetization augmentation part 41.6804746 magnetization Broyden mixing: rms(total) = 0.15283E-01 rms(broyden)= 0.15260E-01 rms(prec ) = 0.18901E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0792 4.3805 2.5773 2.0527 1.7282 1.7282 0.9302 0.9302 1.0247 1.0247 0.9903 0.9903 0.7911 0.7911 0.3972 0.3972 0.5995 0.5995 0.5584 0.5584 0.4907 0.4907 0.4146 0.3754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.34034963 -Hartree energ DENC = -78156.34921573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14458022 PAW double counting = 82201.06337109 -81804.41402438 entropy T*S EENTRO = 0.13924896 eigenvalues EBANDS = -5184.55905055 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91756977 eV energy without entropy = -846.05681873 energy(sigma->0) = -845.96398609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) :-0.8243402E-04 (-0.2743263E-04) number of electron 560.0000013 magnetization augmentation part 41.6807716 magnetization Broyden mixing: rms(total) = 0.10010E-01 rms(broyden)= 0.99864E-02 rms(prec ) = 0.11802E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0961 4.7123 2.6256 2.3072 1.6996 1.6996 0.9300 0.9300 0.8983 0.8983 1.0203 1.0203 0.7210 0.7210 0.8679 0.8679 0.3972 0.3972 0.6556 0.6556 0.4854 0.4854 0.5126 0.4249 0.3726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.34034963 -Hartree energ DENC = -78156.83215912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14482404 PAW double counting = 82205.15259457 -81808.50422843 entropy T*S EENTRO = 0.13894216 eigenvalues EBANDS = -5184.07514603 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91765220 eV energy without entropy = -846.05659437 energy(sigma->0) = -845.96396626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.4003298E-03 (-0.1060250E-04) number of electron 560.0000013 magnetization augmentation part 41.6807544 magnetization Broyden mixing: rms(total) = 0.10689E-01 rms(broyden)= 0.10687E-01 rms(prec ) = 0.13426E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1835 5.4236 2.6116 2.2648 2.2648 2.3337 0.9302 0.9302 1.1330 1.1330 1.0622 1.0622 0.9973 0.7584 0.7584 0.7841 0.6913 0.6913 0.3972 0.3972 0.5971 0.5971 0.4876 0.4876 0.4207 0.3734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.34034963 -Hartree energ DENC = -78157.38129171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14485995 PAW double counting = 82212.95166617 -81816.30475600 entropy T*S EENTRO = 0.13924667 eigenvalues EBANDS = -5183.52529822 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91805253 eV energy without entropy = -846.05729920 energy(sigma->0) = -845.96446809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 3606 total energy-change (2. order) :-0.4960136E-03 (-0.9270229E-04) number of electron 560.0000013 magnetization augmentation part 41.6804785 magnetization Broyden mixing: rms(total) = 0.54038E-02 rms(broyden)= 0.52477E-02 rms(prec ) = 0.65294E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1892 5.8641 2.7076 2.1993 2.1993 2.4103 0.9302 0.9302 1.1020 1.1020 1.1097 1.0895 1.0895 0.7695 0.7695 0.8149 0.8149 0.3972 0.3972 0.6559 0.6559 0.5707 0.5707 0.4882 0.4882 0.4204 0.3735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.34034963 -Hartree energ DENC = -78158.45854741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14672554 PAW double counting = 82224.86913868 -81828.22474112 entropy T*S EENTRO = 0.13837558 eigenvalues EBANDS = -5182.44702044 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91854855 eV energy without entropy = -846.05692412 energy(sigma->0) = -845.96467374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2086404E-03 (-0.3014428E-04) number of electron 560.0000013 magnetization augmentation part 41.6805702 magnetization Broyden mixing: rms(total) = 0.37563E-02 rms(broyden)= 0.37513E-02 rms(prec ) = 0.41132E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1627 5.9072 2.7157 2.1828 2.1828 2.4084 0.9302 0.9302 1.1007 1.1007 1.1796 1.0657 1.0657 0.7684 0.7684 0.8639 0.8639 0.3972 0.3972 0.6371 0.6371 0.5574 0.5574 0.4893 0.4893 0.3731 0.4123 0.4123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.34034963 -Hartree energ DENC = -78158.91816726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14519206 PAW double counting = 82225.81688708 -81829.17285786 entropy T*S EENTRO = 0.13864556 eigenvalues EBANDS = -5181.98597739 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91875719 eV energy without entropy = -846.05740275 energy(sigma->0) = -845.96497238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) :-0.6548158E-05 (-0.5388167E-05) number of electron 560.0000013 magnetization augmentation part 41.6805702 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.34034963 -Hartree energ DENC = -78158.96281891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14516210 PAW double counting = 82223.62655046 -81826.98214984 entropy T*S EENTRO = 0.13880306 eigenvalues EBANDS = -5181.94183123 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91876374 eV energy without entropy = -846.05756679 energy(sigma->0) = -845.96503142 -------------------------------------------------------------------------------------------------------- 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 -90.0448 2 -90.0506 3 -90.1365 4 -89.8376 5 -89.8630 6 -90.0298 7 -90.2094 8 -89.9443 9 -89.9895 10 -89.7614 11 -89.8379 12 -90.1976 13 -90.0264 14 -90.0842 15 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3.5047 0.00000 284 3.9262 0.00000 285 4.4167 0.00000 286 4.4438 0.00000 287 4.4955 0.00000 288 4.5456 0.00000 289 4.6396 0.00000 290 4.8061 0.00000 291 4.9204 0.00000 292 4.9849 0.00000 293 5.1566 0.00000 294 5.2163 0.00000 295 5.3344 0.00000 296 5.3586 0.00000 297 5.4184 0.00000 298 5.4828 0.00000 299 5.5351 0.00000 300 5.5645 0.00000 301 5.5915 0.00000 302 5.6595 0.00000 303 5.7362 0.00000 304 5.8263 0.00000 305 5.8535 0.00000 306 5.8796 0.00000 307 5.9590 0.00000 308 5.9881 0.00000 309 6.0761 0.00000 310 6.1270 0.00000 311 6.2293 0.00000 312 6.2786 0.00000 313 6.3514 0.00000 314 6.3891 0.00000 315 6.4188 0.00000 316 6.4568 0.00000 317 6.4876 0.00000 318 6.5089 0.00000 319 6.5520 0.00000 320 6.5738 0.00000 321 6.6007 0.00000 322 6.6311 0.00000 323 6.6576 0.00000 324 6.6729 0.00000 325 6.6942 0.00000 326 6.7473 0.00000 327 6.7995 0.00000 328 6.8264 0.00000 329 6.8345 0.00000 330 6.8963 0.00000 331 6.9113 0.00000 332 6.9345 0.00000 333 6.9740 0.00000 334 7.0196 0.00000 335 7.0636 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1.17666 3.57358 15.76801 0.056494 0.033390 0.013022 1.73733 6.32514 14.77716 -0.140193 0.043159 0.007544 6.55215 4.97443 17.92325 -0.104126 0.346036 -0.458876 4.31920 5.67415 18.02903 -0.341572 0.089045 0.360711 0.97890 1.10553 2.51757 -0.001630 -0.009179 0.007010 1.91994 2.91559 1.70414 0.005537 -0.010530 0.023298 0.90863 5.97807 2.57133 -0.003991 -0.014534 0.012976 2.02044 7.69333 1.66475 -0.001043 -0.009649 0.041762 5.74587 0.83143 2.53578 0.000818 -0.017434 -0.010500 6.68857 2.58671 1.68167 0.000477 -0.004113 0.026685 5.74850 5.70069 2.54215 0.004846 -0.012886 0.009238 6.74205 7.43679 1.66582 0.008234 -0.014233 0.035179 5.98373 2.20480 13.12511 0.004696 0.008487 -0.016396 0.78081 0.14097 14.49796 -0.025396 0.021235 0.024015 7.50361 8.36543 16.28112 0.061705 0.057250 0.013782 1.44624 2.63154 15.79581 -0.005091 0.022022 -0.013221 1.19877 5.96243 15.50323 0.130383 -0.024176 0.037922 7.49820 5.16994 17.79520 -0.113483 -0.096296 -0.199355 4.81926 6.17824 18.68235 0.641943 -0.188123 0.727158 3.94359 6.34964 17.41731 -0.784110 -0.081901 -0.211960 ----------------------------------------------------------------------------------- total drift: 0.084606 0.046098 0.051051 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.9187637357 eV energy without entropy= -846.0575667927 energy(sigma->0) = -845.96503142 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.495 2.105 4 0.627 0.982 0.504 2.113 5 0.625 1.000 0.533 2.158 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 0.985 0.508 2.119 11 0.627 0.983 0.505 2.115 12 0.620 0.981 0.515 2.115 13 0.619 0.974 0.508 2.102 14 0.624 0.988 0.518 2.131 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 2.037 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.129 20 0.617 0.981 0.520 2.118 21 0.637 1.035 0.560 2.232 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.619 0.941 0.465 2.026 25 0.629 0.982 0.501 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 0.430 1.919 29 0.624 0.958 0.475 2.056 30 0.625 0.972 0.492 2.090 31 0.589 0.869 0.426 1.884 32 1.238 2.973 0.009 4.221 33 1.232 2.999 0.005 4.236 34 1.234 2.988 0.006 4.228 35 1.237 2.975 0.006 4.218 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.240 38 1.232 2.996 0.005 4.234 39 1.236 3.008 0.006 4.250 40 1.235 2.990 0.006 4.230 41 1.234 2.979 0.005 4.218 42 1.234 2.991 0.005 4.230 43 1.238 3.008 0.006 4.252 44 1.235 2.992 0.006 4.232 45 1.240 2.965 0.010 4.215 46 1.230 3.006 0.005 4.241 47 1.237 2.960 0.006 4.202 48 1.238 2.973 0.009 4.220 49 1.232 3.000 0.005 4.237 50 1.234 2.989 0.006 4.229 51 1.236 2.992 0.006 4.234 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.986 0.007 4.234 56 1.235 2.991 0.006 4.231 57 1.232 3.000 0.005 4.238 58 1.234 2.992 0.005 4.231 59 1.233 2.991 0.005 4.229 60 1.235 2.990 0.006 4.231 61 1.233 3.002 0.005 4.240 62 1.241 2.947 0.006 4.194 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.990 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 3.002 0.005 4.240 70 1.241 2.998 0.007 4.246 71 1.230 3.006 0.005 4.240 72 1.233 3.023 0.006 4.261 73 1.233 2.995 0.005 4.233 74 1.238 2.998 0.006 4.242 75 1.231 3.006 0.005 4.242 76 1.240 2.953 0.006 4.199 77 1.231 3.005 0.005 4.241 78 1.244 2.968 0.008 4.220 79 1.238 2.974 0.009 4.222 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.236 82 1.229 2.965 0.004 4.199 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.233 2.946 0.005 4.184 87 1.229 3.009 0.004 4.242 88 1.239 2.955 0.006 4.199 89 1.233 2.994 0.005 4.232 90 1.229 2.980 0.004 4.214 91 1.231 3.009 0.005 4.245 92 1.240 2.983 0.006 4.229 93 1.230 3.008 0.005 4.243 94 1.239 2.966 0.005 4.210 95 1.229 2.996 0.005 4.231 96 1.245 2.981 0.010 4.237 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 4.216 100 1.246 2.934 0.010 4.190 101 1.257 2.962 0.016 4.235 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.139 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 0.157 115 0.153 0.006 0.000 0.159 116 0.157 0.006 0.000 0.163 117 0.147 0.006 0.000 0.153 -------------------------------------------------- tot 108.11 239.22 16.07 363.40 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): 1099.231 User time (sec): 878.416 System time (sec): 220.815 Elapsed time (sec): 1099.810 Maximum memory used (kb): 949316. Average memory used (kb): N/A Minor page faults: 336952 Major page faults: 0 Voluntary context switches: 26215