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 17:38:50 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 0.301 0.087 0.609- 55 1.62 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 0.346 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 0.332 0.592 0.617- 39 1.62 94 1.63 51 1.64 99 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 1.64 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- 57 1.61 51 1.62 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 0.811 0.124 0.618- 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 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 0.836 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 0.816 0.658 0.652- 92 1.62 97 1.64 82 1.65 62 1.68 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 1.67 27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.838 0.856 0.545- 90 1.63 82 1.65 88 1.69 86 1.73 29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.67 30 0.538 0.223 0.651- 95 1.61 78 1.62 96 1.65 76 1.67 31 0.567 0.517 0.707- 95 1.66 92 1.67 100 1.68 94 1.75 101 2.05 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 0.185 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 0.354 0.436 0.595- 10 1.62 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 0.150 0.071 0.637- 111 0.98 3 1.63 46 0.011 0.146 0.336- 16 1.62 1 1.62 47 0.897 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 0.382 0.687 0.563- 14 1.62 10 1.64 52 0.163 0.764 0.107- 105 0.97 11 1.67 53 0.141 0.780 0.412- 12 1.62 8 1.62 54 0.419 0.994 0.268- 2 1.63 13 1.63 55 0.375 0.944 0.591- 3 1.62 14 1.63 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 0.185 0.862 0.520- 14 1.63 12 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 0.539 0.680- 29 1.66 24 1.68 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 0.557- 17 1.64 21 1.64 67 0.648 0.238 0.108- 107 0.97 18 1.67 68 0.656 0.326 0.410- 15 1.63 19 1.63 69 0.876 0.446 0.284- 23 1.62 20 1.62 70 0.921 0.429 0.586- 21 1.61 29 1.63 71 0.972 0.331 0.186- 20 1.62 4 1.62 72 0.944 0.328 0.487- 21 1.57 5 1.63 73 0.714 0.407 0.195- 20 1.62 18 1.63 74 0.704 0.437 0.514- 21 1.60 19 1.63 75 0.756 0.099 0.360- 15 1.62 16 1.62 76 0.665 0.107 0.653- 17 1.65 30 1.67 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.391 0.150 0.662- 30 1.62 3 1.64 79 0.552 0.490 0.106- 108 1.00 18 1.61 80 0.585 0.580 0.438- 19 1.62 22 1.62 81 0.823 0.697 0.251- 23 1.62 27 1.63 82 0.835 0.719 0.587- 24 1.65 28 1.65 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 0.881 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 1.67 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.668 0.583 0.656- 24 1.62 31 1.67 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.428 0.597 0.674- 10 1.63 31 1.75 95 0.552 0.350 0.695- 30 1.61 31 1.66 96 0.540 0.270 0.583- 110 0.99 30 1.65 97 0.833 0.782 0.699- 112 0.97 24 1.64 98 0.121 0.367 0.673- 113 0.98 29 1.63 99 0.178 0.650 0.631- 114 0.98 10 1.64 100 0.675 0.515 0.763- 115 0.97 31 1.68 101 0.439 0.583 0.770- 116 0.99 117 1.00 31 2.05 102 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 0.99 111 0.080 0.015 0.619- 45 0.98 112 0.771 0.859 0.695- 97 0.97 113 0.148 0.270 0.674- 98 0.98 114 0.126 0.611 0.662- 99 0.98 115 0.773 0.529 0.758- 100 0.97 116 0.500 0.630 0.798- 101 0.99 117 0.390 0.652 0.746- 101 1.00 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 0.301382190 0.087318620 0.608616090 0.097837850 0.396884080 0.149675610 0.090833690 0.381338180 0.462566510 0.348877110 0.370226080 0.228628800 0.342681260 0.346079720 0.536198520 0.126263950 0.630565070 0.381973250 0.377020630 0.623635060 0.306661370 0.332360140 0.591695870 0.616869120 0.110924510 0.895398760 0.146582620 0.085695800 0.875370290 0.463563250 0.357028540 0.871129810 0.228494140 0.344067380 0.838401170 0.538847800 0.622203930 0.172576020 0.386729050 0.866874770 0.098288940 0.308200490 0.810773720 0.124394210 0.617579050 0.594074430 0.368386390 0.148537670 0.597427490 0.424065810 0.460984870 0.844310140 0.346934370 0.229486500 0.835806730 0.354157440 0.535953690 0.629582630 0.678201850 0.385145050 0.873272220 0.604005720 0.305074550 0.815663780 0.657977430 0.652268950 0.601381020 0.868912000 0.147600060 0.587447680 0.924258020 0.463225340 0.854407730 0.849685990 0.226434890 0.838214600 0.855874000 0.545266970 0.964286160 0.388330350 0.650981010 0.538356060 0.223306650 0.650643040 0.567304780 0.516668780 0.706621090 0.068880470 0.016597420 0.103352750 0.078795040 0.030116140 0.438489050 0.298766660 0.242137380 0.268415090 0.300493620 0.184763440 0.551304450 0.151710360 0.270056660 0.107601940 0.153480100 0.277950270 0.414990090 0.415466680 0.490956790 0.267892510 0.354463910 0.436253670 0.594650860 0.462478430 0.310303500 0.184092420 0.445737650 0.376314110 0.480661710 0.220011690 0.436887430 0.194407420 0.195671630 0.406318640 0.513673470 0.264636230 0.071637870 0.356300840 0.149717060 0.071272700 0.637082020 0.011309780 0.146078830 0.336132900 0.896785680 0.231928660 0.658774990 0.048084850 0.521716000 0.109715960 0.068196260 0.528471950 0.431273550 0.305619540 0.743536570 0.268238630 0.381944210 0.687410210 0.563346220 0.163098530 0.763997970 0.106660480 0.141341520 0.779670260 0.412131620 0.419051070 0.993628100 0.268306190 0.374800240 0.944227140 0.591467430 0.473896150 0.810783380 0.185600020 0.437137360 0.871621810 0.483644420 0.230817350 0.936363140 0.192178080 0.185133450 0.861794750 0.519650470 0.274380060 0.578750610 0.358428320 0.026026410 0.643688400 0.326992240 0.922446920 0.538933030 0.679614750 0.555269620 0.989196100 0.104521440 0.572846940 0.081643320 0.441507980 0.814734990 0.196299270 0.256496980 0.783098730 0.201763480 0.556561690 0.647796590 0.238209030 0.108284560 0.656113790 0.326076100 0.410219240 0.876381810 0.446273250 0.283566260 0.921254450 0.429447590 0.585982960 0.972420920 0.330706880 0.185903040 0.943760340 0.327880310 0.487133410 0.713569880 0.406696550 0.194557140 0.703918550 0.437127700 0.514450450 0.756106810 0.098888730 0.359836870 0.664927240 0.107162780 0.652598370 0.505562790 0.187344010 0.337930610 0.391207470 0.149684190 0.661748270 0.551502030 0.490389150 0.105728730 0.585170850 0.580413760 0.438077880 0.823459700 0.697077910 0.251438030 0.834753020 0.718821720 0.586913290 0.651912480 0.737256710 0.107520710 0.645745510 0.832111690 0.410940420 0.886870190 0.946000990 0.281582690 0.881362100 0.979638500 0.594865660 0.982408670 0.836009010 0.182875660 0.933956330 0.829988440 0.486017190 0.724076780 0.910925840 0.191642820 0.691081110 0.907002540 0.519390990 0.773522520 0.623413830 0.359786520 0.668077670 0.582611390 0.656063840 0.517488120 0.682834440 0.334225970 0.427647200 0.597057500 0.674087720 0.551785550 0.349794180 0.694832910 0.539663260 0.269629830 0.582700260 0.832923960 0.781587670 0.699256030 0.121153110 0.367378860 0.673169350 0.177560110 0.650447030 0.630547200 0.674934220 0.515399160 0.762904290 0.438650380 0.582932410 0.770325050 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 0.613611440 0.226337270 0.560267440 0.079505770 0.014552470 0.618898260 0.771387880 0.859412820 0.695034160 0.148450940 0.270484570 0.674077850 0.126088800 0.610679690 0.662333150 0.773204000 0.529178610 0.757675570 0.500001400 0.629788050 0.797968190 0.390026690 0.651977510 0.746144060 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 0.30138219 0.08731862 0.60861609 0.09783785 0.39688408 0.14967561 0.09083369 0.38133818 0.46256651 0.34887711 0.37022608 0.22862880 0.34268126 0.34607972 0.53619852 0.12626395 0.63056507 0.38197325 0.37702063 0.62363506 0.30666137 0.33236014 0.59169587 0.61686912 0.11092451 0.89539876 0.14658262 0.08569580 0.87537029 0.46356325 0.35702854 0.87112981 0.22849414 0.34406738 0.83840117 0.53884780 0.62220393 0.17257602 0.38672905 0.86687477 0.09828894 0.30820049 0.81077372 0.12439421 0.61757905 0.59407443 0.36838639 0.14853767 0.59742749 0.42406581 0.46098487 0.84431014 0.34693437 0.22948650 0.83580673 0.35415744 0.53595369 0.62958263 0.67820185 0.38514505 0.87327222 0.60400572 0.30507455 0.81566378 0.65797743 0.65226895 0.60138102 0.86891200 0.14760006 0.58744768 0.92425802 0.46322534 0.85440773 0.84968599 0.22643489 0.83821460 0.85587400 0.54526697 0.96428616 0.38833035 0.65098101 0.53835606 0.22330665 0.65064304 0.56730478 0.51666878 0.70662109 0.06888047 0.01659742 0.10335275 0.07879504 0.03011614 0.43848905 0.29876666 0.24213738 0.26841509 0.30049362 0.18476344 0.55130445 0.15171036 0.27005666 0.10760194 0.15348010 0.27795027 0.41499009 0.41546668 0.49095679 0.26789251 0.35446391 0.43625367 0.59465086 0.46247843 0.31030350 0.18409242 0.44573765 0.37631411 0.48066171 0.22001169 0.43688743 0.19440742 0.19567163 0.40631864 0.51367347 0.26463623 0.07163787 0.35630084 0.14971706 0.07127270 0.63708202 0.01130978 0.14607883 0.33613290 0.89678568 0.23192866 0.65877499 0.04808485 0.52171600 0.10971596 0.06819626 0.52847195 0.43127355 0.30561954 0.74353657 0.26823863 0.38194421 0.68741021 0.56334622 0.16309853 0.76399797 0.10666048 0.14134152 0.77967026 0.41213162 0.41905107 0.99362810 0.26830619 0.37480024 0.94422714 0.59146743 0.47389615 0.81078338 0.18560002 0.43713736 0.87162181 0.48364442 0.23081735 0.93636314 0.19217808 0.18513345 0.86179475 0.51965047 0.27438006 0.57875061 0.35842832 0.02602641 0.64368840 0.32699224 0.92244692 0.53893303 0.67961475 0.55526962 0.98919610 0.10452144 0.57284694 0.08164332 0.44150798 0.81473499 0.19629927 0.25649698 0.78309873 0.20176348 0.55656169 0.64779659 0.23820903 0.10828456 0.65611379 0.32607610 0.41021924 0.87638181 0.44627325 0.28356626 0.92125445 0.42944759 0.58598296 0.97242092 0.33070688 0.18590304 0.94376034 0.32788031 0.48713341 0.71356988 0.40669655 0.19455714 0.70391855 0.43712770 0.51445045 0.75610681 0.09888873 0.35983687 0.66492724 0.10716278 0.65259837 0.50556279 0.18734401 0.33793061 0.39120747 0.14968419 0.66174827 0.55150203 0.49038915 0.10572873 0.58517085 0.58041376 0.43807788 0.82345970 0.69707791 0.25143803 0.83475302 0.71882172 0.58691329 0.65191248 0.73725671 0.10752071 0.64574551 0.83211169 0.41094042 0.88687019 0.94600099 0.28158269 0.88136210 0.97963850 0.59486566 0.98240867 0.83600901 0.18287566 0.93395633 0.82998844 0.48601719 0.72407678 0.91092584 0.19164282 0.69108111 0.90700254 0.51939099 0.77352252 0.62341383 0.35978652 0.66807767 0.58261139 0.65606384 0.51748812 0.68283444 0.33422597 0.42764720 0.59705750 0.67408772 0.55178555 0.34979418 0.69483291 0.53966326 0.26962983 0.58270026 0.83292396 0.78158767 0.69925603 0.12115311 0.36737886 0.67316935 0.17756011 0.65044703 0.63054720 0.67493422 0.51539916 0.76290429 0.43865038 0.58293241 0.77032505 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 0.61361144 0.22633727 0.56026744 0.07950577 0.01455247 0.61889826 0.77138788 0.85941282 0.69503416 0.14845094 0.27048457 0.67407785 0.12608880 0.61067969 0.66233315 0.77320400 0.52917861 0.75767557 0.50000140 0.62978805 0.79796819 0.39002669 0.65197751 0.74614406 position of ions in cartesian coordinates (Angst): 1.22250913 1.26131072 9.04343871 3.61638795 1.20185624 7.19583206 2.93676450 0.85086058 14.25846300 0.95336332 3.86736548 3.50655229 0.88511254 3.71588125 10.83686017 3.39957020 3.60760140 5.35624237 3.33919586 3.37231154 12.56188734 1.23035633 6.14442782 8.94874707 3.67380967 6.07689959 7.18436444 3.23862356 5.76567390 14.45181235 1.08088392 8.72505205 3.43409071 0.83504730 8.52988822 10.86021148 3.47900034 8.48856763 5.35308759 3.35270265 8.16964929 12.62395383 6.06295420 1.68163596 9.06016443 8.44710516 0.95775888 7.22042246 7.90043858 1.21213699 14.46844436 5.78885135 3.58967487 3.47989300 5.82152464 4.13223295 10.79980602 8.22722818 3.38063952 5.37633629 8.14436824 3.45102343 12.55615154 6.13485461 6.60861585 9.02305498 8.50944396 5.88562502 7.14718893 7.94808888 6.41154263 15.28114823 5.86004910 8.46695658 3.45792697 5.72427818 9.00626591 10.85229503 8.32562233 8.27961219 5.30484414 8.16783129 8.33991014 12.77434009 9.39631291 3.78401520 15.25097479 5.24591372 2.17597146 15.24305694 5.52799931 5.03458593 16.55449278 0.67119334 0.16173057 2.42131515 0.76780408 0.29346131 10.27278115 2.91127794 2.35946411 6.28834284 2.92810599 1.80039408 12.91578424 1.47831430 2.63151851 2.52086382 1.49555921 2.70843637 9.72225503 4.04844028 4.78404007 6.27610000 3.45400977 4.25099536 13.93129006 4.50653782 3.02369660 4.31285831 4.34341030 3.66692511 11.26078873 2.14386431 4.25717092 4.55451483 1.90668698 3.95929885 12.03417768 2.57870011 0.69806233 8.34730206 1.45889094 0.69450400 14.92535370 0.11020612 1.42343886 7.87481402 8.73856664 2.25998708 15.43356966 0.46855417 5.08376765 2.57039040 0.66452618 5.14959979 10.10373872 2.97805460 7.24525827 6.28420879 3.72178660 6.69834506 13.19789497 1.58928427 7.44464070 2.49880759 1.37727700 7.59735651 9.65528771 4.08336772 9.68223017 6.28579156 3.65217347 9.20085140 13.85670968 4.61779573 7.90053271 4.34817788 4.25960632 8.49336184 11.33066671 2.24915812 9.12422207 4.50228656 1.80399958 8.39760382 12.17420492 2.67364711 5.63953114 8.39714398 0.25360967 6.27230575 7.66066956 8.98861797 5.25153590 15.92179689 5.41072486 9.63904334 2.44869485 5.58200389 0.79555864 10.34350767 7.93903846 1.91280290 6.00912917 7.63076462 1.96604791 13.03894917 6.31233727 2.32118502 2.53685602 6.39338273 3.17738986 9.61048508 8.53974480 4.34862936 6.64329960 8.97699816 4.18467474 13.72822127 9.47558062 3.22251366 4.35527693 9.19630276 3.19497066 11.41240565 6.95325325 3.96298133 4.55802242 6.85920761 4.25951219 12.05238052 7.36774671 0.96360343 8.43014304 6.47926380 1.04422842 15.28886578 4.92636561 1.82553998 7.91693019 3.81205077 1.45857065 15.50322671 5.37401226 4.77850880 2.47697885 5.70209202 5.65573741 10.26314839 8.02405482 6.79255022 5.89060971 8.13410055 7.00442886 13.75001675 6.35244382 7.18406530 2.51896079 6.29235089 8.10836258 9.62738066 8.64194693 9.21813637 6.59682915 8.58827434 9.54591103 13.93632233 9.57290445 8.14633932 4.28435244 9.10076935 8.08767296 11.38625520 7.05563585 8.87635288 4.48974666 6.73411548 8.83812299 12.16812591 7.53745096 6.07474385 8.42896346 6.50996260 5.67715182 15.37005370 5.04256984 6.65375729 7.83013907 4.16713116 5.81791934 15.79231140 5.37677497 3.40850642 16.27832307 5.25865150 2.62735935 13.65131523 8.11627760 7.61604036 16.38194651 1.18055467 3.57985717 15.77079612 1.73020253 6.33816400 14.77225803 6.57677502 5.02221434 17.87307758 4.27434967 5.68027994 18.04692877 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 5.97922623 2.20550279 13.12576630 0.77472966 0.14180392 14.49935039 7.51665035 8.37439353 16.28303789 1.44655346 2.63568821 15.79208016 1.22864962 5.95065832 15.51692909 7.53434720 5.15648571 17.75058080 4.87217364 6.13685629 18.69454341 3.80054488 6.35307749 17.48042427 -------------------------------------------------------------------------------------------------------- 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 426136. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12070. 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) : 0.4226745E+04 (-0.2387517E+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 = 46162.24995978 -Hartree energ DENC = -76271.20097104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.19393989 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00985562 eigenvalues EBANDS = -1937.56808721 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.74461344 eV energy without entropy = 4226.73475782 energy(sigma->0) = 4226.74132824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3369 total energy-change (2. order) :-0.4656759E+04 (-0.4561307E+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 = 46162.24995978 -Hartree energ DENC = -76271.20097104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.19393989 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01377142 eigenvalues EBANDS = -6594.33087686 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.01426041 eV energy without entropy = -430.02803183 energy(sigma->0) = -430.01885088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5125159E+03 (-0.5102743E+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 = 46162.24995978 -Hartree energ DENC = -76271.20097104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.19393989 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.05539740 eigenvalues EBANDS = -7106.88844342 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.53020099 eV energy without entropy = -942.58559839 energy(sigma->0) = -942.54866679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1224782E+02 (-0.1220162E+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 = 46162.24995978 -Hartree energ DENC = -76271.20097104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.19393989 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.05731296 eigenvalues EBANDS = -7119.13817595 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.77801796 eV energy without entropy = -954.83533092 energy(sigma->0) = -954.79712228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4022432E+00 (-0.4017153E+00) number of electron 560.0000162 magnetization augmentation part 51.8883001 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 = 46162.24995978 -Hartree energ DENC = -76271.20097104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.19393989 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.05663885 eigenvalues EBANDS = -7119.53974501 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.18026113 eV energy without entropy = -955.23689998 energy(sigma->0) = -955.19914075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080795E+03 (-0.4699159E+02) number of electron 560.0000136 magnetization augmentation part 42.2578363 magnetization Broyden mixing: rms(total) = 0.37447E+01 rms(broyden)= 0.37424E+01 rms(prec ) = 0.37783E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1345 1.1345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46162.24995978 -Hartree energ DENC = -77592.47224585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.92877427 PAW double counting = 45836.86338772 -45440.19560358 entropy T*S EENTRO = 0.05129833 eigenvalues EBANDS = -5750.24351485 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.10077320 eV energy without entropy = -847.15207154 energy(sigma->0) = -847.11787265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.5375160E+00 (-0.1481238E+01) number of electron 560.0000139 magnetization augmentation part 41.5647887 magnetization Broyden mixing: rms(total) = 0.14627E+01 rms(broyden)= 0.14624E+01 rms(prec ) = 0.14937E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2750 1.2750 1.2750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46162.24995978 -Hartree energ DENC = -77812.31321590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.07737881 PAW double counting = 65350.22874566 -64953.24332387 entropy T*S EENTRO = 0.09590394 eigenvalues EBANDS = -5541.37587658 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56325718 eV energy without entropy = -846.65916112 energy(sigma->0) = -846.59522516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3759 total energy-change (2. order) : 0.3237806E+00 (-0.1449013E+00) number of electron 560.0000137 magnetization augmentation part 41.7876225 magnetization Broyden mixing: rms(total) = 0.62946E+00 rms(broyden)= 0.62919E+00 rms(prec ) = 0.65280E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4431 1.0486 1.0486 2.2321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46162.24995978 -Hartree energ DENC = -77926.56172494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.94443003 PAW double counting = 75206.62067085 -74809.66818519 entropy T*S EENTRO = 0.09074015 eigenvalues EBANDS = -5430.63253823 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23947656 eV energy without entropy = -846.33021671 energy(sigma->0) = -846.26972328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3570 total energy-change (2. order) : 0.1281482E+00 (-0.1106287E+00) number of electron 560.0000135 magnetization augmentation part 41.7377820 magnetization Broyden mixing: rms(total) = 0.15914E+00 rms(broyden)= 0.15899E+00 rms(prec ) = 0.17412E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3657 2.4588 1.0927 1.0927 0.8184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46162.24995978 -Hartree energ DENC = -78045.21761752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.72213292 PAW double counting = 81754.05729996 -81357.57589079 entropy T*S EENTRO = 0.02663889 eigenvalues EBANDS = -5316.09102265 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.11132840 eV energy without entropy = -846.13796730 energy(sigma->0) = -846.12020803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.1982610E-01 (-0.3156743E-01) number of electron 560.0000135 magnetization augmentation part 41.6824796 magnetization Broyden mixing: rms(total) = 0.10416E+00 rms(broyden)= 0.10410E+00 rms(prec ) = 0.11506E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3331 2.5124 1.2743 1.0497 0.9145 0.9145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46162.24995978 -Hartree energ DENC = -78088.37438305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.19569157 PAW double counting = 82879.17530036 -82482.78201687 entropy T*S EENTRO = 0.03874190 eigenvalues EBANDS = -5274.31196698 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09150230 eV energy without entropy = -846.13024420 energy(sigma->0) = -846.10441627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.1335006E-01 (-0.7526641E-02) number of electron 560.0000135 magnetization augmentation part 41.6868644 magnetization Broyden mixing: rms(total) = 0.61103E-01 rms(broyden)= 0.60987E-01 rms(prec ) = 0.72081E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2869 2.5310 1.4426 1.0528 0.8468 0.9241 0.9241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46162.24995978 -Hartree energ DENC = -78107.35119642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.44630428 PAW double counting = 82685.80095538 -82289.32182710 entropy T*S EENTRO = 0.04222452 eigenvalues EBANDS = -5255.66174366 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07815224 eV energy without entropy = -846.12037675 energy(sigma->0) = -846.09222708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3822 total energy-change (2. order) : 0.4409329E-02 (-0.1471864E-02) number of electron 560.0000135 magnetization augmentation part 41.6806138 magnetization Broyden mixing: rms(total) = 0.45713E-01 rms(broyden)= 0.45573E-01 rms(prec ) = 0.56441E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2550 2.5486 1.8053 0.9949 0.9949 1.0050 0.9049 0.5315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46162.24995978 -Hartree energ DENC = -78118.82537593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61642510 PAW double counting = 82531.45317173 -82134.94246331 entropy T*S EENTRO = 0.03898880 eigenvalues EBANDS = -5244.38162006 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07374291 eV energy without entropy = -846.11273171 energy(sigma->0) = -846.08673918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3327 total energy-change (2. order) : 0.6596175E-02 (-0.5031352E-03) number of electron 560.0000135 magnetization augmentation part 41.6805777 magnetization Broyden mixing: rms(total) = 0.22880E-01 rms(broyden)= 0.22873E-01 rms(prec ) = 0.33998E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3099 2.5116 2.5116 1.0668 1.0668 0.9036 0.9036 0.8261 0.6890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46162.24995978 -Hartree energ DENC = -78132.39743387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.72496582 PAW double counting = 82349.96709456 -81953.40841097 entropy T*S EENTRO = 0.04181711 eigenvalues EBANDS = -5230.96231015 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06714673 eV energy without entropy = -846.10896385 energy(sigma->0) = -846.08108577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.1949178E-02 (-0.7186353E-03) number of electron 560.0000134 magnetization augmentation part 41.6826503 magnetization Broyden mixing: rms(total) = 0.24275E-01 rms(broyden)= 0.24120E-01 rms(prec ) = 0.31329E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3015 2.6770 2.5663 1.0190 1.0190 1.1277 1.1277 0.8955 0.6406 0.6406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46162.24995978 -Hartree energ DENC = -78149.56077052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81239651 PAW double counting = 82165.28765158 -81768.67616635 entropy T*S EENTRO = 0.04226806 eigenvalues EBANDS = -5213.93770760 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06519756 eV energy without entropy = -846.10746561 energy(sigma->0) = -846.07928691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3381 total energy-change (2. order) :-0.4376125E-03 (-0.3344650E-03) number of electron 560.0000135 magnetization augmentation part 41.6830478 magnetization Broyden mixing: rms(total) = 0.12337E-01 rms(broyden)= 0.12193E-01 rms(prec ) = 0.18362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3188 2.9102 2.5611 1.5221 1.0243 1.0243 1.0520 0.9095 0.9095 0.6376 0.6376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46162.24995978 -Hartree energ DENC = -78158.78504170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85323155 PAW double counting = 82144.10141206 -81747.47867267 entropy T*S EENTRO = 0.04257813 eigenvalues EBANDS = -5204.76627330 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06563517 eV energy without entropy = -846.10821330 energy(sigma->0) = -846.07982788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.3567385E-02 (-0.1639478E-03) number of electron 560.0000135 magnetization augmentation part 41.6816935 magnetization Broyden mixing: rms(total) = 0.68801E-02 rms(broyden)= 0.68475E-02 rms(prec ) = 0.10691E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4144 3.5024 2.4930 2.4930 1.0040 1.0040 1.0353 1.0353 0.8687 0.8687 0.6271 0.6271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46162.24995978 -Hartree energ DENC = -78172.20605929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90699367 PAW double counting = 82169.30352928 -81772.67916348 entropy T*S EENTRO = 0.04175946 eigenvalues EBANDS = -5191.40339296 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06920255 eV energy without entropy = -846.11096201 energy(sigma->0) = -846.08312237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.4174611E-02 (-0.1681153E-03) number of electron 560.0000135 magnetization augmentation part 41.6810947 magnetization Broyden mixing: rms(total) = 0.61028E-02 rms(broyden)= 0.60887E-02 rms(prec ) = 0.76341E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4580 4.1323 2.5856 2.4089 1.1627 1.1627 1.0472 1.0472 0.9264 0.9264 0.8474 0.6247 0.6247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46162.24995978 -Hartree energ DENC = -78182.01038616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93784545 PAW double counting = 82206.80731087 -81810.18692853 entropy T*S EENTRO = 0.04051641 eigenvalues EBANDS = -5181.62886597 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07337716 eV energy without entropy = -846.11389357 energy(sigma->0) = -846.08688263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.2280806E-02 (-0.8337827E-04) number of electron 560.0000135 magnetization augmentation part 41.6808382 magnetization Broyden mixing: rms(total) = 0.49069E-02 rms(broyden)= 0.48882E-02 rms(prec ) = 0.58021E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4426 4.4258 2.5938 2.4559 1.2066 1.2066 0.9558 0.9558 0.9792 0.9792 1.0132 0.6257 0.6257 0.7309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46162.24995978 -Hartree energ DENC = -78185.93729291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94023249 PAW double counting = 82205.03428652 -81808.41433133 entropy T*S EENTRO = 0.03936729 eigenvalues EBANDS = -5177.70505080 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07565797 eV energy without entropy = -846.11502526 energy(sigma->0) = -846.08878040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.8837903E-03 (-0.2087337E-04) number of electron 560.0000135 magnetization augmentation part 41.6805627 magnetization Broyden mixing: rms(total) = 0.30730E-02 rms(broyden)= 0.30683E-02 rms(prec ) = 0.37629E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5191 5.2804 2.7558 2.4806 1.3719 1.3719 0.9981 0.9981 1.0961 1.0961 0.9766 0.6250 0.6250 0.7957 0.7957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46162.24995978 -Hartree energ DENC = -78187.24906956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94059941 PAW double counting = 82210.43008193 -81813.81031766 entropy T*S EENTRO = 0.03919341 eigenvalues EBANDS = -5176.39416005 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07654176 eV energy without entropy = -846.11573517 energy(sigma->0) = -846.08960623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.7702294E-03 (-0.9071465E-05) number of electron 560.0000135 magnetization augmentation part 41.6807188 magnetization Broyden mixing: rms(total) = 0.18823E-02 rms(broyden)= 0.18807E-02 rms(prec ) = 0.24315E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6478 6.8273 3.0441 2.5579 1.7760 1.5373 1.0008 1.0008 1.1113 1.1113 0.9556 0.9556 0.6259 0.6259 0.8680 0.7190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46162.24995978 -Hartree energ DENC = -78188.69929990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93955346 PAW double counting = 82215.28551539 -81818.66516374 entropy T*S EENTRO = 0.03908450 eigenvalues EBANDS = -5174.94413248 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07731199 eV energy without entropy = -846.11639649 energy(sigma->0) = -846.09034016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2715 total energy-change (2. order) :-0.8388028E-03 (-0.4719332E-05) number of electron 560.0000135 magnetization augmentation part 41.6807703 magnetization Broyden mixing: rms(total) = 0.13909E-02 rms(broyden)= 0.13864E-02 rms(prec ) = 0.16124E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6634 7.2134 3.2338 2.5551 2.1965 1.1060 1.1060 1.2178 1.2178 0.9688 0.9688 0.6259 0.6259 0.9878 0.9188 0.9188 0.7538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46162.24995978 -Hartree energ DENC = -78189.96475589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93762564 PAW double counting = 82215.36235044 -81818.74121771 entropy T*S EENTRO = 0.03871208 eigenvalues EBANDS = -5173.67799613 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07815079 eV energy without entropy = -846.11686288 energy(sigma->0) = -846.09105482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2922 total energy-change (2. order) :-0.1873812E-03 (-0.8261527E-05) number of electron 560.0000135 magnetization augmentation part 41.6809243 magnetization Broyden mixing: rms(total) = 0.76194E-03 rms(broyden)= 0.75911E-03 rms(prec ) = 0.90085E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6283 7.3952 3.4821 2.5515 2.3384 1.1543 1.1543 1.1723 1.1723 0.9569 0.9569 0.6260 0.6260 0.9564 0.9564 0.9193 0.7404 0.5229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46162.24995978 -Hartree energ DENC = -78190.23678702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93674050 PAW double counting = 82212.20779937 -81815.58631588 entropy T*S EENTRO = 0.03847590 eigenvalues EBANDS = -5173.40538181 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07833818 eV energy without entropy = -846.11681408 energy(sigma->0) = -846.09116348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2265 total energy-change (2. order) :-0.8263074E-04 (-0.1326102E-05) number of electron 560.0000135 magnetization augmentation part 41.6808490 magnetization Broyden mixing: rms(total) = 0.80683E-03 rms(broyden)= 0.80628E-03 rms(prec ) = 0.89506E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6209 7.5636 3.4828 2.5604 2.2115 1.2980 1.2980 1.1100 1.1100 0.8814 0.8814 0.9704 0.9704 0.6258 0.6258 1.0368 0.9817 0.8373 0.7317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46162.24995978 -Hartree energ DENC = -78190.30471269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93678664 PAW double counting = 82210.95007860 -81814.32865223 entropy T*S EENTRO = 0.03842951 eigenvalues EBANDS = -5173.33748140 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07842081 eV energy without entropy = -846.11685032 energy(sigma->0) = -846.09123064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3938580E-04 (-0.3104549E-06) number of electron 560.0000135 magnetization augmentation part 41.6808400 magnetization Broyden mixing: rms(total) = 0.49002E-03 rms(broyden)= 0.48992E-03 rms(prec ) = 0.56129E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7177 8.0703 3.9523 2.4879 2.4879 2.4808 1.1408 1.1408 1.0886 1.0886 0.9603 0.9603 1.1027 1.1027 0.6259 0.6259 0.9045 0.9045 0.8003 0.7109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46162.24995978 -Hartree energ DENC = -78190.36455280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93732037 PAW double counting = 82210.91220928 -81814.29075146 entropy T*S EENTRO = 0.03843411 eigenvalues EBANDS = -5173.27825046 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07846019 eV energy without entropy = -846.11689430 energy(sigma->0) = -846.09127156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.3681167E-04 (-0.6186452E-06) number of electron 560.0000135 magnetization augmentation part 41.6808292 magnetization Broyden mixing: rms(total) = 0.27189E-03 rms(broyden)= 0.27115E-03 rms(prec ) = 0.30045E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7032 8.2521 4.1919 2.6781 2.4766 2.2332 1.0886 1.0886 1.2445 1.2445 1.0094 1.0094 0.6259 0.6259 0.9666 0.9666 1.0170 1.0170 0.8096 0.8096 0.7095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46162.24995978 -Hartree energ DENC = -78190.42832020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93774258 PAW double counting = 82210.06007069 -81813.43840687 entropy T*S EENTRO = 0.03844604 eigenvalues EBANDS = -5173.21516002 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07849700 eV energy without entropy = -846.11694305 energy(sigma->0) = -846.09131235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.4502916E-05 (-0.2214066E-06) number of electron 560.0000135 magnetization augmentation part 41.6808292 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46162.24995978 -Hartree energ DENC = -78190.43930194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93777956 PAW double counting = 82210.05355408 -81813.43181021 entropy T*S EENTRO = 0.03842748 eigenvalues EBANDS = -5173.20428126 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07850151 eV energy without entropy = -846.11692899 energy(sigma->0) = -846.09131067 -------------------------------------------------------------------------------------------------------- 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 -90.0927 2 -90.1660 3 -89.8405 4 -89.9699 5 -89.7384 6 -90.1617 7 -89.9719 8 -89.9717 9 -90.1085 10 -89.5616 11 -89.9511 12 -90.1853 13 -90.1524 14 -89.9669 15 -90.2515 16 -90.1453 17 -90.8456 18 -89.9845 19 -90.1216 20 -90.1313 21 -90.1535 22 -90.0395 23 -90.0391 24 -90.2260 25 -89.9704 26 -90.3375 27 -90.1304 28 -90.9958 29 -90.4751 30 -90.2509 31 -90.4288 32 -75.4983 33 -76.0790 34 -76.0533 35 -75.5569 36 -76.5119 37 -75.8441 38 -76.0476 39 -75.3703 40 -76.0413 41 -75.9251 42 -76.0461 43 -75.3076 44 -76.0167 45 -76.0167 46 -76.0245 47 -76.4084 48 -75.5208 49 -75.7106 50 -76.0074 51 -75.7297 52 -76.4974 53 -75.9735 54 -76.0647 55 -75.8376 56 -76.0333 57 -76.0554 58 -76.0313 59 -76.0601 60 -75.9410 61 -75.9064 62 -76.2502 63 -75.5298 64 -76.2699 65 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-.105E+03 -.864E+02 0.806E+02 -.298E-12 -.412E-12 -.739E-12 0.105E+03 0.865E+02 -.806E+02 0.299E-02 -.935E-02 -.444E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.22251 1.26131 9.04344 0.017756 0.150336 0.211638 3.61639 1.20186 7.19583 -0.072167 -0.048516 0.060450 2.93676 0.85086 14.25846 0.038734 0.230939 -0.346601 0.95336 3.86737 3.50655 -0.012236 -0.030112 0.111194 0.88511 3.71588 10.83686 -0.053727 0.464482 -0.453730 3.39957 3.60760 5.35624 -0.008189 0.011568 0.051834 3.33920 3.37231 12.56189 -0.109226 -0.215018 0.220646 1.23036 6.14443 8.94875 -0.126252 -0.239585 0.374680 3.67381 6.07690 7.18436 -0.031479 -0.001181 0.180604 3.23862 5.76567 14.45181 0.165416 -0.145340 0.068124 1.08088 8.72505 3.43409 -0.004328 -0.003550 0.100163 0.83505 8.52989 10.86021 0.423763 -0.233612 0.139015 3.47900 8.48857 5.35309 -0.011079 -0.037860 0.061291 3.35270 8.16965 12.62395 0.106447 -0.060869 0.500971 6.06295 1.68164 9.06016 0.027578 -0.023201 -0.095389 8.44711 0.95776 7.22042 0.089824 -0.010517 0.021433 7.90044 1.21214 14.46844 -0.023701 0.053182 0.143700 5.78885 3.58967 3.47989 0.043521 -0.031879 0.121651 5.82152 4.13223 10.79981 -0.317378 0.832735 -0.055543 8.22723 3.38064 5.37634 0.026730 0.041279 0.050616 8.14437 3.45102 12.55615 0.184143 -0.059291 0.204064 6.13485 6.60862 9.02305 -0.066487 -0.085579 0.230842 8.50944 5.88563 7.14719 0.085954 0.040184 0.155007 7.94809 6.41154 15.28115 -0.145750 -0.190585 0.134738 5.86005 8.46696 3.45793 0.045440 0.002078 0.142315 5.72428 9.00627 10.85230 0.368664 -0.673466 0.706120 8.32562 8.27961 5.30484 0.004997 -0.001397 0.030027 8.16783 8.33991 12.77434 0.162386 0.031051 0.156910 9.39631 3.78402 15.25097 0.116100 -0.010103 -0.039021 5.24591 2.17597 15.24306 -0.026999 0.122260 -0.042400 5.52800 5.03459 16.55449 -0.267715 0.182496 -0.690239 0.67119 0.16173 2.42132 -0.009349 -0.006591 -0.034556 0.76780 0.29346 10.27278 -0.102240 -0.020656 -0.058883 2.91128 2.35946 6.28834 0.002811 0.039063 -0.031868 2.92811 1.80039 12.91578 0.052245 0.088118 0.087831 1.47831 2.63152 2.52086 0.013416 0.021820 -0.039940 1.49556 2.70844 9.72226 -0.033698 -0.234558 -0.192488 4.04844 4.78404 6.27610 0.021610 -0.107119 -0.075761 3.45401 4.25100 13.93129 -0.023445 -0.108838 -0.013007 4.50654 3.02370 4.31286 0.058823 -0.019995 -0.056940 4.34341 3.66693 11.26079 -0.361266 -0.657449 1.077133 2.14386 4.25717 4.55451 -0.071683 0.024865 -0.049649 1.90669 3.95930 12.03418 -0.096876 0.032328 -0.154834 2.57870 0.69806 8.34730 0.057594 -0.011595 -0.084240 1.45889 0.69450 14.92535 -0.108586 -0.049835 0.026953 0.11021 1.42344 7.87481 -0.074701 0.009598 -0.092805 8.73857 2.25999 15.43357 -0.076640 -0.044578 0.007332 0.46855 5.08377 2.57039 -0.003898 0.006320 -0.027447 0.66453 5.14960 10.10374 -0.270449 0.212118 -0.530987 2.97805 7.24526 6.28421 -0.016284 0.085007 -0.077270 3.72179 6.69835 13.19789 -0.051937 0.283819 -0.238370 1.58928 7.44464 2.49881 0.012585 -0.020701 -0.037683 1.37728 7.59736 9.65529 -0.037955 0.116524 -0.044774 4.08337 9.68223 6.28579 0.020470 -0.061683 -0.044961 3.65217 9.20085 13.85671 -0.010506 -0.348714 -0.192719 4.61780 7.90053 4.34818 0.045220 0.004616 -0.042724 4.25961 8.49336 11.33067 0.402801 0.128883 -0.415661 2.24916 9.12422 4.50229 -0.054861 0.027246 -0.043323 1.80400 8.39760 12.17420 -0.214337 0.043589 -0.174771 2.67365 5.63953 8.39714 0.096677 0.027908 -0.138999 0.25361 6.27231 7.66067 -0.048342 0.064212 -0.149932 8.98862 5.25154 15.92180 0.128263 -0.066070 0.107642 5.41072 9.63904 2.44869 0.003506 -0.005556 -0.045107 5.58200 0.79556 10.34351 0.095793 -0.051627 0.206624 7.93904 1.91280 6.00913 -0.033155 0.054418 -0.026265 7.63076 1.96605 13.03895 0.009354 0.149908 -0.119826 6.31234 2.32119 2.53686 -0.014546 0.007298 -0.036700 6.39338 3.17739 9.61049 0.093443 -0.087488 0.137075 8.53974 4.34863 6.64330 -0.019684 -0.121686 -0.103106 8.97700 4.18467 13.72822 -0.071683 -0.017222 -0.113565 9.47558 3.22251 4.35528 0.085996 -0.022088 -0.067570 9.19630 3.19497 11.41241 1.022622 -0.338205 -1.755012 6.95325 3.96298 4.55802 -0.078803 0.017927 -0.054606 6.85921 4.25951 12.05238 -0.114454 0.047443 -0.105944 7.36775 0.96360 8.43014 -0.065427 0.015781 0.019307 6.47926 1.04423 15.28887 0.095065 -0.064365 0.031861 4.92637 1.82554 7.91693 0.042489 0.006601 0.023435 3.81205 1.45857 15.50323 -0.006648 0.069869 0.160747 5.37401 4.77851 2.47698 -0.010286 0.017708 -0.065711 5.70209 5.65574 10.26315 -0.184222 0.102528 -0.408689 8.02405 6.79255 5.89061 -0.039390 0.071586 -0.064974 8.13410 7.00443 13.75002 0.087515 0.229290 -0.446122 6.35244 7.18407 2.51896 0.011585 0.000665 -0.041011 6.29235 8.10836 9.62738 0.000040 0.109033 -0.092426 8.64195 9.21814 6.59683 0.004092 -0.059191 -0.048368 8.58827 9.54591 13.93632 0.049336 -0.144792 -0.080658 9.57290 8.14634 4.28435 0.097183 -0.019398 -0.056065 9.10077 8.08767 11.38626 -0.879488 0.386331 1.945485 7.05564 8.87635 4.48975 -0.094753 0.046073 -0.073477 6.73412 8.83812 12.16813 -0.182537 0.004403 -0.161639 7.53745 6.07474 8.42896 0.000647 -0.013080 -0.068702 6.50996 5.67715 15.37005 0.298874 0.076962 -0.361850 5.04257 6.65376 7.83014 -0.024345 0.021542 -0.109534 4.16713 5.81792 15.79231 -0.045200 0.013793 0.170234 5.37677 3.40851 16.27832 -0.050867 -0.067572 -0.029225 5.25865 2.62736 13.65132 0.043973 0.037029 -0.052602 8.11628 7.61604 16.38195 0.027293 0.096931 0.114634 1.18055 3.57986 15.77080 -0.067536 -0.009474 0.015053 1.73020 6.33816 14.77226 0.139476 -0.148513 0.207525 6.57678 5.02221 17.87308 -0.189540 0.374350 0.381888 4.27435 5.68028 18.04693 0.434332 0.405032 0.645039 0.97890 1.10553 2.51757 0.001874 -0.016703 -0.000182 1.91994 2.91559 1.70414 0.006154 -0.014789 0.015873 0.90863 5.97807 2.57133 0.005051 -0.000345 0.006069 2.02044 7.69333 1.66475 -0.002406 -0.010359 0.034796 5.74587 0.83143 2.53578 0.004856 -0.012246 -0.015042 6.68857 2.58671 1.68167 0.003351 -0.009853 0.018071 5.74850 5.70069 2.54215 0.013645 0.010277 0.005154 6.74205 7.43679 1.66582 0.009938 -0.017354 0.027886 5.97923 2.20550 13.12577 -0.109377 0.062751 0.102049 0.77473 0.14180 14.49935 -0.022989 0.010634 0.016815 7.51665 8.37439 16.28304 0.058872 0.032867 -0.004548 1.44655 2.63569 15.79208 0.014977 0.061238 -0.019521 1.22865 5.95066 15.51693 0.135847 0.070191 -0.102070 7.53435 5.15649 17.75058 -0.225786 -0.034636 -0.274008 4.87217 6.13686 18.69454 -0.378497 -0.396547 -0.290815 3.80054 6.35308 17.48042 0.138236 -0.445949 0.291914 ----------------------------------------------------------------------------------- total drift: 0.084584 0.031128 0.065950 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.0785015061 eV energy without entropy= -846.1169289907 energy(sigma->0) = -846.09131067 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.632 0.989 0.505 2.126 4 0.627 0.982 0.503 2.113 5 0.625 0.999 0.532 2.155 6 0.619 0.975 0.509 2.103 7 0.606 0.928 0.474 2.008 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.625 0.979 0.502 2.106 11 0.627 0.983 0.505 2.115 12 0.619 0.979 0.513 2.112 13 0.619 0.975 0.508 2.102 14 0.624 0.988 0.517 2.129 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.951 0.475 2.046 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.518 2.126 20 0.617 0.981 0.519 2.118 21 0.636 1.030 0.556 2.221 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.621 0.951 0.475 2.046 25 0.629 0.983 0.500 2.112 26 0.615 0.964 0.500 2.079 27 0.617 0.980 0.518 2.116 28 0.598 0.886 0.427 1.912 29 0.624 0.958 0.476 2.058 30 0.624 0.969 0.490 2.082 31 0.589 0.876 0.434 1.899 32 1.238 2.973 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 4.240 38 1.233 2.996 0.005 4.234 39 1.236 3.006 0.006 4.248 40 1.235 2.990 0.006 4.230 41 1.233 2.979 0.005 4.218 42 1.234 2.991 0.005 4.230 43 1.238 3.011 0.006 4.254 44 1.235 2.991 0.006 4.232 45 1.239 2.972 0.010 4.221 46 1.230 3.005 0.005 4.240 47 1.236 2.961 0.006 4.203 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.236 2.988 0.006 4.230 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 2.987 0.007 4.234 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 1.233 2.992 0.005 4.230 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.240 62 1.240 2.951 0.006 4.197 63 1.239 2.971 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 4.240 67 1.238 2.973 0.010 4.221 68 1.236 2.989 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 2.998 0.006 4.242 75 1.232 3.004 0.005 4.241 76 1.240 2.954 0.006 4.200 77 1.231 3.005 0.005 4.241 78 1.242 2.976 0.007 4.226 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.240 81 1.235 2.994 0.006 4.235 82 1.229 2.972 0.004 4.205 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 2.947 0.005 4.185 87 1.229 3.009 0.004 4.242 88 1.238 2.954 0.006 4.198 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.007 0.005 4.244 92 1.240 2.982 0.006 4.228 93 1.231 3.007 0.005 4.242 94 1.237 2.967 0.005 4.209 95 1.229 2.990 0.005 4.224 96 1.245 2.981 0.010 4.236 97 1.244 2.955 0.011 4.209 98 1.245 2.955 0.011 4.212 99 1.244 2.953 0.010 4.207 100 1.241 2.954 0.010 4.205 101 1.253 2.939 0.014 4.206 102 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 0.146 0.006 0.000 0.153 111 0.148 0.006 0.000 0.154 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.152 0.006 0.000 0.158 116 0.147 0.005 0.000 0.153 117 0.142 0.005 0.000 0.148 -------------------------------------------------- tot 108.08 239.21 16.07 363.36 total amount of memory used by VASP MPI-rank0 426136. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12070. 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): 1064.578 User time (sec): 859.808 System time (sec): 204.770 Elapsed time (sec): 1064.788 Maximum memory used (kb): 944508. Average memory used (kb): N/A Minor page faults: 333739 Major page faults: 0 Voluntary context switches: 23831