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 04:09:10 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 0.303 0.088 0.609- 55 1.62 45 1.63 78 1.64 35 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 1.60 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 0.344 0.349 0.537- 39 1.63 43 1.65 35 1.67 41 1.68 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 0.329 0.594 0.619- 39 1.62 94 1.64 99 1.64 51 1.65 11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63 13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.343 0.839 0.539- 51 1.62 57 1.62 55 1.63 59 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 0.813 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66 18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.597 0.424 0.461- 41 1.62 80 1.62 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 0.353 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 0.813 0.655 0.651- 92 1.62 97 1.64 82 1.66 62 1.69 25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.839 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.72 29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.542 0.220 0.651- 95 1.62 78 1.63 96 1.66 76 1.69 31 0.571 0.516 0.707- 92 1.64 95 1.65 100 1.68 94 1.85 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 0.302 0.187 0.552- 3 1.65 7 1.67 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 0.358 0.439 0.596- 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 1.68 42 0.220 0.437 0.194- 6 1.63 4 1.63 43 0.196 0.407 0.514- 5 1.60 7 1.65 44 0.265 0.072 0.356- 1 1.63 2 1.63 45 0.151 0.072 0.637- 111 0.98 3 1.63 46 0.011 0.146 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.658- 17 1.65 29 1.68 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 0.378 0.688 0.564- 14 1.62 10 1.65 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 1.62 26 1.62 58 0.231 0.936 0.192- 13 1.62 11 1.63 59 0.185 0.865 0.520- 14 1.63 12 1.63 60 0.274 0.579 0.358- 8 1.63 9 1.63 61 0.026 0.644 0.327- 23 1.62 8 1.62 62 0.924 0.539 0.679- 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 0.784 0.200 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 0.920 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 0.436 0.515- 21 1.60 19 1.63 75 0.756 0.099 0.360- 15 1.62 16 1.62 76 0.667 0.099 0.651- 17 1.65 30 1.69 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.394 0.148 0.662- 30 1.63 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 0.834 0.718 0.586- 28 1.66 24 1.66 83 0.652 0.737 0.108- 109 0.97 25 1.66 84 0.646 0.832 0.411- 26 1.62 22 1.62 85 0.887 0.946 0.282- 16 1.62 27 1.63 86 0.886 0.979 0.594- 17 1.66 28 1.72 87 0.982 0.836 0.183- 27 1.62 11 1.62 88 0.934 0.830 0.486- 12 1.63 28 1.68 89 0.724 0.911 0.192- 27 1.62 25 1.63 90 0.691 0.907 0.519- 28 1.64 26 1.66 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.665 0.580 0.655- 24 1.62 31 1.64 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.416 0.600 0.678- 10 1.64 31 1.85 95 0.556 0.350 0.694- 30 1.62 31 1.65 96 0.542 0.269 0.583- 110 0.99 30 1.66 97 0.829 0.779 0.699- 112 0.97 24 1.64 98 0.121 0.366 0.673- 113 0.98 29 1.62 99 0.171 0.646 0.627- 114 0.97 10 1.64 100 0.675 0.495 0.764- 115 0.98 31 1.68 101 0.444 0.625 0.774- 116 0.91 117 1.07 102 0.100 0.113 0.107- 32 1.00 103 0.197 0.299 0.073- 36 0.97 104 0.093 0.613 0.110- 48 1.00 105 0.207 0.790 0.071- 52 0.97 106 0.590 0.085 0.108- 63 1.00 107 0.686 0.265 0.072- 67 0.97 108 0.590 0.585 0.109- 79 1.00 109 0.692 0.763 0.071- 83 0.97 110 0.615 0.228 0.560- 96 0.99 111 0.081 0.014 0.619- 45 0.98 112 0.768 0.857 0.695- 97 0.97 113 0.149 0.269 0.675- 98 0.98 114 0.118 0.614 0.660- 99 0.97 115 0.770 0.527 0.766- 100 0.98 116 0.497 0.614 0.806- 101 0.91 117 0.404 0.648 0.732- 101 1.07 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 0.302937960 0.087761680 0.608919210 0.097837850 0.396884080 0.149675610 0.090833690 0.381338180 0.462566510 0.348877110 0.370226080 0.228628800 0.344425060 0.349288690 0.537415840 0.126263950 0.630565070 0.381973250 0.377020630 0.623635060 0.306661370 0.329350450 0.593550770 0.618578600 0.110924510 0.895398760 0.146582620 0.085695800 0.875370290 0.463563250 0.357028540 0.871129810 0.228494140 0.343370880 0.838687240 0.538935330 0.622203930 0.172576020 0.386729050 0.866874770 0.098288940 0.308200490 0.813067180 0.121754940 0.616807490 0.594074430 0.368386390 0.148537670 0.597427490 0.424065810 0.460984870 0.844310140 0.346934370 0.229486500 0.835742480 0.353211810 0.535926390 0.629582630 0.678201850 0.385145050 0.873272220 0.604005720 0.305074550 0.813134260 0.655395320 0.651404590 0.601381020 0.868912000 0.147600060 0.587447680 0.924258020 0.463225340 0.854407730 0.849685990 0.226434890 0.838826240 0.856038670 0.544724130 0.965086730 0.387418330 0.650731910 0.542128760 0.220464320 0.651183050 0.571391520 0.515522690 0.707119680 0.068880470 0.016597420 0.103352750 0.078795040 0.030116140 0.438489050 0.298766660 0.242137380 0.268415090 0.302363020 0.187450700 0.552166550 0.151710360 0.270056660 0.107601940 0.153480100 0.277950270 0.414990090 0.415466680 0.490956790 0.267892510 0.357633850 0.439079340 0.595718390 0.462478430 0.310303500 0.184092420 0.445737650 0.376314110 0.480661710 0.220011690 0.436887430 0.194407420 0.195954040 0.406622210 0.513947570 0.264636230 0.071637870 0.356300840 0.150707870 0.071909850 0.637282790 0.011309780 0.146078830 0.336132900 0.896279580 0.230821050 0.658317700 0.048084850 0.521716000 0.109715960 0.068196260 0.528471950 0.431273550 0.305619540 0.743536570 0.268238630 0.377826240 0.687944680 0.563752310 0.163098530 0.763997970 0.106660480 0.141341520 0.779670260 0.412131620 0.419051070 0.993628100 0.268306190 0.374727940 0.944013650 0.591430560 0.473896150 0.810783380 0.185600020 0.437137360 0.871621810 0.483644420 0.230817350 0.936363140 0.192178080 0.184637300 0.864855430 0.519680360 0.274380060 0.578750610 0.358428320 0.026026410 0.643688400 0.326992240 0.924000740 0.539426510 0.679026430 0.555269620 0.989196100 0.104521440 0.572846940 0.081643320 0.441507980 0.814734990 0.196299270 0.256496980 0.783987090 0.200387970 0.555982050 0.647796590 0.238209030 0.108284560 0.656113790 0.326076100 0.410219240 0.876381810 0.446273250 0.283566260 0.920216430 0.428842980 0.585960640 0.972420920 0.330706880 0.185903040 0.943760340 0.327880310 0.487133410 0.713569880 0.406696550 0.194557140 0.703657640 0.436134640 0.514508180 0.756106810 0.098888730 0.359836870 0.666580430 0.099153650 0.651201930 0.505562790 0.187344010 0.337930610 0.394051900 0.148292670 0.662341600 0.551502030 0.490389150 0.105728730 0.585170850 0.580413760 0.438077880 0.823459700 0.697077910 0.251438030 0.834187740 0.717792960 0.585952670 0.651912480 0.737256710 0.107520710 0.645745510 0.832111690 0.410940420 0.886870190 0.946000990 0.281582690 0.886407150 0.978546260 0.593586150 0.982408670 0.836009010 0.182875660 0.933956330 0.829988440 0.486017190 0.724076780 0.910925840 0.191642820 0.690980520 0.907223990 0.519251280 0.773522520 0.623413830 0.359786520 0.664554500 0.580442000 0.655172940 0.517488120 0.682834440 0.334225970 0.416313400 0.600009490 0.678256670 0.555643610 0.350152600 0.693770120 0.541546980 0.268939480 0.583423390 0.829439270 0.778998640 0.698714500 0.121219910 0.365762980 0.673002420 0.171030870 0.645768820 0.627348840 0.674694210 0.494685350 0.764130540 0.443709970 0.624789740 0.773959950 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 0.614859010 0.227863150 0.560036410 0.080938230 0.014481990 0.618962050 0.768419090 0.857418310 0.694927140 0.148576730 0.269196110 0.674595120 0.118115430 0.613846610 0.660018260 0.769616850 0.526981330 0.766473080 0.497089180 0.613899060 0.805517970 0.404116220 0.647902380 0.732459030 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 0.30293796 0.08776168 0.60891921 0.09783785 0.39688408 0.14967561 0.09083369 0.38133818 0.46256651 0.34887711 0.37022608 0.22862880 0.34442506 0.34928869 0.53741584 0.12626395 0.63056507 0.38197325 0.37702063 0.62363506 0.30666137 0.32935045 0.59355077 0.61857860 0.11092451 0.89539876 0.14658262 0.08569580 0.87537029 0.46356325 0.35702854 0.87112981 0.22849414 0.34337088 0.83868724 0.53893533 0.62220393 0.17257602 0.38672905 0.86687477 0.09828894 0.30820049 0.81306718 0.12175494 0.61680749 0.59407443 0.36838639 0.14853767 0.59742749 0.42406581 0.46098487 0.84431014 0.34693437 0.22948650 0.83574248 0.35321181 0.53592639 0.62958263 0.67820185 0.38514505 0.87327222 0.60400572 0.30507455 0.81313426 0.65539532 0.65140459 0.60138102 0.86891200 0.14760006 0.58744768 0.92425802 0.46322534 0.85440773 0.84968599 0.22643489 0.83882624 0.85603867 0.54472413 0.96508673 0.38741833 0.65073191 0.54212876 0.22046432 0.65118305 0.57139152 0.51552269 0.70711968 0.06888047 0.01659742 0.10335275 0.07879504 0.03011614 0.43848905 0.29876666 0.24213738 0.26841509 0.30236302 0.18745070 0.55216655 0.15171036 0.27005666 0.10760194 0.15348010 0.27795027 0.41499009 0.41546668 0.49095679 0.26789251 0.35763385 0.43907934 0.59571839 0.46247843 0.31030350 0.18409242 0.44573765 0.37631411 0.48066171 0.22001169 0.43688743 0.19440742 0.19595404 0.40662221 0.51394757 0.26463623 0.07163787 0.35630084 0.15070787 0.07190985 0.63728279 0.01130978 0.14607883 0.33613290 0.89627958 0.23082105 0.65831770 0.04808485 0.52171600 0.10971596 0.06819626 0.52847195 0.43127355 0.30561954 0.74353657 0.26823863 0.37782624 0.68794468 0.56375231 0.16309853 0.76399797 0.10666048 0.14134152 0.77967026 0.41213162 0.41905107 0.99362810 0.26830619 0.37472794 0.94401365 0.59143056 0.47389615 0.81078338 0.18560002 0.43713736 0.87162181 0.48364442 0.23081735 0.93636314 0.19217808 0.18463730 0.86485543 0.51968036 0.27438006 0.57875061 0.35842832 0.02602641 0.64368840 0.32699224 0.92400074 0.53942651 0.67902643 0.55526962 0.98919610 0.10452144 0.57284694 0.08164332 0.44150798 0.81473499 0.19629927 0.25649698 0.78398709 0.20038797 0.55598205 0.64779659 0.23820903 0.10828456 0.65611379 0.32607610 0.41021924 0.87638181 0.44627325 0.28356626 0.92021643 0.42884298 0.58596064 0.97242092 0.33070688 0.18590304 0.94376034 0.32788031 0.48713341 0.71356988 0.40669655 0.19455714 0.70365764 0.43613464 0.51450818 0.75610681 0.09888873 0.35983687 0.66658043 0.09915365 0.65120193 0.50556279 0.18734401 0.33793061 0.39405190 0.14829267 0.66234160 0.55150203 0.49038915 0.10572873 0.58517085 0.58041376 0.43807788 0.82345970 0.69707791 0.25143803 0.83418774 0.71779296 0.58595267 0.65191248 0.73725671 0.10752071 0.64574551 0.83211169 0.41094042 0.88687019 0.94600099 0.28158269 0.88640715 0.97854626 0.59358615 0.98240867 0.83600901 0.18287566 0.93395633 0.82998844 0.48601719 0.72407678 0.91092584 0.19164282 0.69098052 0.90722399 0.51925128 0.77352252 0.62341383 0.35978652 0.66455450 0.58044200 0.65517294 0.51748812 0.68283444 0.33422597 0.41631340 0.60000949 0.67825667 0.55564361 0.35015260 0.69377012 0.54154698 0.26893948 0.58342339 0.82943927 0.77899864 0.69871450 0.12121991 0.36576298 0.67300242 0.17103087 0.64576882 0.62734884 0.67469421 0.49468535 0.76413054 0.44370997 0.62478974 0.77395995 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 0.61485901 0.22786315 0.56003641 0.08093823 0.01448199 0.61896205 0.76841909 0.85741831 0.69492714 0.14857673 0.26919611 0.67459512 0.11811543 0.61384661 0.66001826 0.76961685 0.52698133 0.76647308 0.49708918 0.61389906 0.80551797 0.40411622 0.64790238 0.73245903 position of ions in cartesian coordinates (Angst): 1.22250913 1.26131072 9.04343871 3.61638795 1.20185624 7.19583206 2.95192442 0.85517789 14.26556440 0.95336332 3.86736548 3.50655229 0.88511254 3.71588125 10.83686017 3.39957020 3.60760140 5.35624237 3.35618800 3.40358077 12.59040633 1.23035633 6.14442782 8.94874707 3.67380967 6.07689959 7.18436444 3.20929618 5.78374864 14.49186150 1.08088392 8.72505205 3.43409071 0.83504730 8.52988822 10.86021148 3.47900034 8.48856763 5.35308759 3.34591573 8.17243685 12.62600445 6.06295420 1.68163596 9.06016443 8.44710516 0.95775888 7.22042246 7.92278678 1.18641910 14.45036850 5.78885135 3.58967487 3.47989300 5.82152464 4.13223295 10.79980602 8.22722818 3.38063952 5.37633629 8.14374216 3.44180890 12.55551197 6.13485461 6.60861585 9.02305498 8.50944396 5.88562502 7.14718893 7.92344043 6.38638172 15.26089829 5.86004910 8.46695658 3.45792697 5.72427818 9.00626591 10.85229503 8.32562233 8.27961219 5.30484414 8.17379131 8.34151473 12.76162261 9.40411392 3.77512818 15.24513895 5.28267612 2.14827488 15.25570812 5.56782182 5.02341806 16.56617358 0.67119334 0.16173057 2.42131515 0.76780408 0.29346131 10.27278115 2.91127794 2.35946411 6.28834284 2.94632202 1.82657961 12.93598124 1.47831430 2.63151851 2.52086382 1.49555921 2.70843637 9.72225503 4.04844028 4.78404007 6.27610000 3.48489868 4.27852959 13.95629981 4.50653782 3.02369660 4.31285831 4.34341030 3.66692511 11.26078873 2.14386431 4.25717092 4.55451483 1.90943887 3.96225693 12.04059921 2.57870011 0.69806233 8.34730206 1.46854571 0.70071259 14.93005727 0.11020612 1.42343886 7.87481402 8.73363504 2.24919417 15.42285641 0.46855417 5.08376765 2.57039040 0.66452618 5.14959979 10.10373872 2.97805460 7.24525827 6.28420879 3.68165979 6.70355310 13.20740872 1.58928427 7.44464070 2.49880759 1.37727700 7.59735651 9.65528771 4.08336772 9.68223017 6.28579156 3.65146896 9.19877109 13.85584590 4.61779573 7.90053271 4.34817788 4.25960632 8.49336184 11.33066671 2.24915812 9.12422207 4.50228656 1.79916494 8.42742806 12.17490518 2.67364711 5.63953114 8.39714398 0.25360967 6.27230575 7.66066956 9.00375889 5.25634453 15.90801391 5.41072486 9.63904334 2.44869485 5.58200389 0.79555864 10.34350767 7.93903846 1.91280290 6.00912917 7.63942108 1.95264450 13.02536955 6.31233727 2.32118502 2.53685602 6.39338273 3.17738986 9.61048508 8.53974480 4.34862936 6.64329960 8.96688336 4.17878323 13.72769837 9.47558062 3.22251366 4.35527693 9.19630276 3.19497066 11.41240565 6.95325325 3.96298133 4.55802242 6.85666521 4.24983550 12.05373300 7.36774671 0.96360343 8.43014304 6.49537302 0.96618489 15.25615043 4.92636561 1.82553998 7.91693019 3.83976781 1.44501123 15.51712706 5.37401226 4.77850880 2.47697885 5.70209202 5.65573741 10.26314839 8.02405482 6.79255022 5.89060971 8.12859228 6.99440430 13.72751165 6.35244382 7.18406530 2.51896079 6.29235089 8.10836258 9.62738066 8.64194693 9.21813637 6.59682915 8.63743492 9.53526789 13.90634637 9.57290445 8.14633932 4.28435244 9.10076935 8.08767296 11.38625520 7.05563585 8.87635288 4.48974666 6.73313530 8.84028087 12.16485283 7.53745096 6.07474385 8.42896346 6.47563171 5.65601259 15.34918198 5.04256984 6.65375729 7.83013907 4.05669099 5.84668447 15.88998022 5.41436914 3.41199898 16.25342436 5.27700707 2.62063235 13.66825649 8.08232167 7.59081203 16.36925972 1.18120559 3.56411152 15.76688533 1.66657953 6.29257803 14.69732787 6.57443628 4.82037235 17.90180577 4.32365193 6.08815116 18.13208604 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 5.99138295 2.22037145 13.12035380 0.78868801 0.14111714 14.50084484 7.48772151 8.35495839 16.28053066 1.44777920 2.62313304 15.80419860 1.15095455 5.98151780 15.46269659 7.49939286 5.13507471 17.95668605 4.84379604 5.98202889 18.87141724 3.93783776 6.31336812 17.15981577 -------------------------------------------------------------------------------------------------------- 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 426141. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12075. 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 : 2892 total energy-change (2. order) : 0.4235706E+04 (-0.2385940E+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 = 46055.07135841 -Hartree energ DENC = -76167.58971114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96941786 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01396831 eigenvalues EBANDS = -1924.81887590 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4235.70607395 eV energy without entropy = 4235.69210564 energy(sigma->0) = 4235.70141785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3351 total energy-change (2. order) :-0.4660712E+04 (-0.4564897E+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 = 46055.07135841 -Hartree energ DENC = -76167.58971114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96941786 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01596879 eigenvalues EBANDS = -6585.53265362 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.00570330 eV energy without entropy = -425.02167208 energy(sigma->0) = -425.01102623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5159960E+03 (-0.5136870E+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 = 46055.07135841 -Hartree energ DENC = -76167.58971114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96941786 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01632595 eigenvalues EBANDS = -7101.52899248 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -941.00168500 eV energy without entropy = -941.01801095 energy(sigma->0) = -941.00712698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1241556E+02 (-0.1236795E+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 = 46055.07135841 -Hartree energ DENC = -76167.58971114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96941786 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01637580 eigenvalues EBANDS = -7113.94460488 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.41724755 eV energy without entropy = -953.43362335 energy(sigma->0) = -953.42270615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4089360E+00 (-0.4083712E+00) number of electron 560.0000070 magnetization augmentation part 51.9258504 magnetization Broyden mixing: rms(total) = 0.81033E+01 rms(broyden)= 0.80976E+01 rms(prec ) = 0.84161E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -76167.58971114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96941786 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01624620 eigenvalues EBANDS = -7114.35341126 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.82618352 eV energy without entropy = -953.84242972 energy(sigma->0) = -953.83159892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1082076E+03 (-0.4709962E+02) number of electron 560.0000063 magnetization augmentation part 42.2662618 magnetization Broyden mixing: rms(total) = 0.37503E+01 rms(broyden)= 0.37479E+01 rms(prec ) = 0.37829E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1311 1.1311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -77481.18427401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.80459140 PAW double counting = 45764.10615663 -45367.49592779 entropy T*S EENTRO = 0.01231989 eigenvalues EBANDS = -5752.65002620 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.61863069 eV energy without entropy = -845.63095058 energy(sigma->0) = -845.62273732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4202807E+00 (-0.1449873E+01) number of electron 560.0000064 magnetization augmentation part 41.5854490 magnetization Broyden mixing: rms(total) = 0.14544E+01 rms(broyden)= 0.14541E+01 rms(prec ) = 0.14827E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2722 1.2722 1.2722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -77695.11953093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.76005742 PAW double counting = 65200.75799403 -64803.82757444 entropy T*S EENTRO = 0.01181326 eigenvalues EBANDS = -5549.56963872 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.19834998 eV energy without entropy = -845.21016324 energy(sigma->0) = -845.20228773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3384219E+00 (-0.9574949E-01) number of electron 560.0000064 magnetization augmentation part 41.7968507 magnetization Broyden mixing: rms(total) = 0.59923E+00 rms(broyden)= 0.59922E+00 rms(prec ) = 0.61713E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5582 1.0853 1.0853 2.5039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -77799.27797483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.63904535 PAW double counting = 74997.99604349 -74601.12995007 entropy T*S EENTRO = 0.01570403 eigenvalues EBANDS = -5448.89132547 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.85992809 eV energy without entropy = -844.87563213 energy(sigma->0) = -844.86516277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.6750051E-01 (-0.4305080E-01) number of electron 560.0000065 magnetization augmentation part 41.7223145 magnetization Broyden mixing: rms(total) = 0.92532E-01 rms(broyden)= 0.92396E-01 rms(prec ) = 0.10796E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4564 2.5160 1.2673 1.0211 1.0211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -77935.35946913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.55237780 PAW double counting = 82831.79586931 -82435.51534373 entropy T*S EENTRO = 0.03050441 eigenvalues EBANDS = -5318.08489565 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.79242758 eV energy without entropy = -844.82293199 energy(sigma->0) = -844.80259572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) :-0.6900016E-03 (-0.8452652E-02) number of electron 560.0000061 magnetization augmentation part 41.6846851 magnetization Broyden mixing: rms(total) = 0.11271E+00 rms(broyden)= 0.11223E+00 rms(prec ) = 0.12526E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2874 2.5220 1.5169 1.0336 1.0336 0.3310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -77962.35354107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.01024913 PAW double counting = 82453.29886094 -82056.98610593 entropy T*S EENTRO = 0.04155784 eigenvalues EBANDS = -5291.59266790 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.79311758 eV energy without entropy = -844.83467542 energy(sigma->0) = -844.80697019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3426 total energy-change (2. order) : 0.1566419E-01 (-0.2235310E-02) number of electron 560.0000065 magnetization augmentation part 41.6887776 magnetization Broyden mixing: rms(total) = 0.50934E-01 rms(broyden)= 0.50405E-01 rms(prec ) = 0.63280E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2176 2.5476 1.7396 1.0297 1.0297 0.5954 0.3639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -77970.59143744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.14538326 PAW double counting = 82262.67795220 -81866.31867067 entropy T*S EENTRO = 0.04442094 eigenvalues EBANDS = -5283.52363108 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.77745339 eV energy without entropy = -844.82187433 energy(sigma->0) = -844.79226037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.7923417E-02 (-0.7625241E-03) number of electron 560.0000062 magnetization augmentation part 41.6924000 magnetization Broyden mixing: rms(total) = 0.54076E-01 rms(broyden)= 0.53874E-01 rms(prec ) = 0.69775E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1136 2.5398 1.7641 1.0310 1.0310 0.5805 0.5805 0.2682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -77982.98778570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.24896522 PAW double counting = 82108.95488405 -81712.53978858 entropy T*S EENTRO = 0.06757456 eigenvalues EBANDS = -5271.30190893 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.76952998 eV energy without entropy = -844.83710454 energy(sigma->0) = -844.79205483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.6138453E-02 (-0.3902889E-03) number of electron 560.0000062 magnetization augmentation part 41.6920862 magnetization Broyden mixing: rms(total) = 0.55327E-01 rms(broyden)= 0.55279E-01 rms(prec ) = 0.74137E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1182 2.5366 1.8001 1.0122 1.0122 0.8556 0.8556 0.5819 0.2909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -77984.05904817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.25697116 PAW double counting = 82090.16309256 -81693.74364335 entropy T*S EENTRO = 0.07955376 eigenvalues EBANDS = -5270.24884689 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.76339152 eV energy without entropy = -844.84294529 energy(sigma->0) = -844.78990945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 4191 total energy-change (2. order) :-0.6971501E-02 (-0.1873543E-05) number of electron 560.0000064 magnetization augmentation part 41.6940857 magnetization Broyden mixing: rms(total) = 0.32897E-01 rms(broyden)= 0.32501E-01 rms(prec ) = 0.44878E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1529 2.5611 2.2222 0.7621 1.0326 1.0326 0.9778 0.9778 0.5226 0.2871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -77988.06214772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.28464021 PAW double counting = 82022.81422981 -81626.38621555 entropy T*S EENTRO = 0.04640913 eigenvalues EBANDS = -5266.25580830 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.77036303 eV energy without entropy = -844.81677216 energy(sigma->0) = -844.78583274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3327 total energy-change (2. order) :-0.2637451E-03 (-0.7890587E-03) number of electron 560.0000064 magnetization augmentation part 41.6960371 magnetization Broyden mixing: rms(total) = 0.24866E-01 rms(broyden)= 0.24750E-01 rms(prec ) = 0.33006E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1532 2.6030 2.3635 0.8185 1.0669 1.0669 0.8350 0.8350 0.8272 0.8272 0.2883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -78002.32431625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.38592548 PAW double counting = 81876.25970871 -81479.78585431 entropy T*S EENTRO = 0.03646713 eigenvalues EBANDS = -5252.13108694 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.77062677 eV energy without entropy = -844.80709390 energy(sigma->0) = -844.78278248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3777 total energy-change (2. order) :-0.7881715E-03 (-0.4399010E-03) number of electron 560.0000064 magnetization augmentation part 41.6973011 magnetization Broyden mixing: rms(total) = 0.20891E-01 rms(broyden)= 0.20841E-01 rms(prec ) = 0.27450E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2013 2.6141 2.4972 0.8312 1.1385 1.1385 1.0746 1.0746 0.9774 0.9774 0.6028 0.2880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -78011.05168651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.43329379 PAW double counting = 81841.76622567 -81445.27290953 entropy T*S EENTRO = 0.02960306 eigenvalues EBANDS = -5243.46447082 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.77141494 eV energy without entropy = -844.80101800 energy(sigma->0) = -844.78128263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3903 total energy-change (2. order) :-0.2143834E-02 (-0.1752400E-03) number of electron 560.0000064 magnetization augmentation part 41.6964545 magnetization Broyden mixing: rms(total) = 0.15094E-01 rms(broyden)= 0.15076E-01 rms(prec ) = 0.20360E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2705 3.0357 2.4807 0.8359 1.4923 1.0011 1.0011 1.3158 1.1160 1.1160 0.9304 0.6326 0.2880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -78021.67829548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.48052038 PAW double counting = 81844.07454360 -81447.57089828 entropy T*S EENTRO = 0.02634055 eigenvalues EBANDS = -5232.89429896 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.77355878 eV energy without entropy = -844.79989933 energy(sigma->0) = -844.78233896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3930 total energy-change (2. order) :-0.6475919E-02 (-0.4946624E-03) number of electron 560.0000064 magnetization augmentation part 41.6957165 magnetization Broyden mixing: rms(total) = 0.18227E-01 rms(broyden)= 0.18215E-01 rms(prec ) = 0.22085E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3283 3.5163 2.5371 0.8377 1.7791 1.2017 1.2017 1.2811 1.0687 1.0687 0.9279 0.9279 0.6321 0.2880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -78034.96992554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.52841979 PAW double counting = 81875.56004955 -81479.04521337 entropy T*S EENTRO = 0.02519856 eigenvalues EBANDS = -5219.66709309 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.78003470 eV energy without entropy = -844.80523326 energy(sigma->0) = -844.78843422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3777 total energy-change (2. order) :-0.8318647E-02 (-0.7451282E-03) number of electron 560.0000064 magnetization augmentation part 41.6955244 magnetization Broyden mixing: rms(total) = 0.27456E-01 rms(broyden)= 0.27450E-01 rms(prec ) = 0.32185E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2611 3.5648 2.5469 0.8382 1.6043 1.6043 1.1616 1.1616 1.0771 1.0771 0.8718 0.8718 0.6353 0.2880 0.3522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -78042.75680199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54103321 PAW double counting = 81879.81976038 -81483.30405557 entropy T*S EENTRO = 0.02477027 eigenvalues EBANDS = -5211.90158903 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.78835334 eV energy without entropy = -844.81312361 energy(sigma->0) = -844.79661010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.4134277E-02 (-0.9372875E-03) number of electron 560.0000064 magnetization augmentation part 41.6959701 magnetization Broyden mixing: rms(total) = 0.35538E-01 rms(broyden)= 0.35534E-01 rms(prec ) = 0.40787E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2056 3.6297 2.5502 0.8384 1.5347 1.5347 1.1768 1.1768 1.0865 1.0865 0.8877 0.8877 0.6345 0.2880 0.3862 0.3862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -78044.27603475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54363175 PAW double counting = 81878.37300124 -81481.85982735 entropy T*S EENTRO = 0.02460501 eigenvalues EBANDS = -5210.38639292 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.79248762 eV energy without entropy = -844.81709263 energy(sigma->0) = -844.80068929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1430769E-03 (-0.1829066E-03) number of electron 560.0000064 magnetization augmentation part 41.6959510 magnetization Broyden mixing: rms(total) = 0.38091E-01 rms(broyden)= 0.38091E-01 rms(prec ) = 0.43179E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1243 3.6378 2.5568 0.8382 1.5414 1.5414 1.1831 1.1831 1.0893 1.0893 0.8808 0.8808 0.6393 0.2880 0.3180 0.1610 0.1610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -78044.27644278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54372109 PAW double counting = 81878.29635350 -81481.78310084 entropy T*S EENTRO = 0.02460483 eigenvalues EBANDS = -5210.38629590 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.79263070 eV energy without entropy = -844.81723553 energy(sigma->0) = -844.80083231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2121 total energy-change (2. order) : 0.2050892E-04 (-0.1834244E-05) number of electron 560.0000064 magnetization augmentation part 41.6959924 magnetization Broyden mixing: rms(total) = 0.38036E-01 rms(broyden)= 0.38036E-01 rms(prec ) = 0.43133E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2934 3.8465 1.9689 2.6110 0.8401 2.0341 1.2118 1.2118 1.0554 1.0554 1.1356 1.1356 1.1795 0.8567 0.8567 0.6278 0.2880 0.0728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -78044.36069453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54314903 PAW double counting = 81877.65414952 -81481.14024831 entropy T*S EENTRO = 0.02461146 eigenvalues EBANDS = -5210.30210676 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.79261019 eV energy without entropy = -844.81722165 energy(sigma->0) = -844.80081401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 4650 total energy-change (2. order) : 0.7747575E-02 (-0.3730186E-03) number of electron 560.0000064 magnetization augmentation part 41.6962780 magnetization Broyden mixing: rms(total) = 0.29272E-01 rms(broyden)= 0.29266E-01 rms(prec ) = 0.32490E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3514 3.4370 3.9864 2.5910 2.1873 0.8399 1.2445 1.2445 1.0575 1.0575 1.1133 1.1133 1.0800 0.8157 0.8157 0.7561 0.6252 0.2880 0.0725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -78044.47026513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54667429 PAW double counting = 81900.00902281 -81503.47820687 entropy T*S EENTRO = 0.02548194 eigenvalues EBANDS = -5210.20609907 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.78486261 eV energy without entropy = -844.81034455 energy(sigma->0) = -844.79335659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 4263 total energy-change (2. order) : 0.2884093E-02 (-0.7296994E-03) number of electron 560.0000064 magnetization augmentation part 41.6957185 magnetization Broyden mixing: rms(total) = 0.24531E-01 rms(broyden)= 0.24525E-01 rms(prec ) = 0.26453E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2770 3.0026 3.9599 2.6250 2.2061 0.8399 1.2517 1.2517 1.0855 1.0855 1.0438 0.9481 0.9481 0.7859 0.7859 0.6253 0.2880 0.7290 0.7290 0.0725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -78043.47864298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55033111 PAW double counting = 81905.29802772 -81508.76306940 entropy T*S EENTRO = 0.02700401 eigenvalues EBANDS = -5211.20415838 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.78197852 eV energy without entropy = -844.80898253 energy(sigma->0) = -844.79097985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.1115449E-02 (-0.3789441E-03) number of electron 560.0000064 magnetization augmentation part 41.6957469 magnetization Broyden mixing: rms(total) = 0.19982E-01 rms(broyden)= 0.19978E-01 rms(prec ) = 0.21856E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2578 3.1169 3.9848 2.6378 2.2443 0.8399 1.2770 1.2770 0.7351 0.7351 0.9981 0.9981 1.0636 1.0636 0.9888 0.8320 0.8320 0.2880 0.6246 0.5465 0.0725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -78043.64060159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54684039 PAW double counting = 81902.79953196 -81506.26865859 entropy T*S EENTRO = 0.02635536 eigenvalues EBANDS = -5211.03509090 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.78309397 eV energy without entropy = -844.80944933 energy(sigma->0) = -844.79187909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.6417801E-04 (-0.4466968E-04) number of electron 560.0000064 magnetization augmentation part 41.6958425 magnetization Broyden mixing: rms(total) = 0.18546E-01 rms(broyden)= 0.18545E-01 rms(prec ) = 0.20275E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3309 3.6460 4.2592 2.6282 0.8399 2.1197 1.1608 1.1608 1.3954 1.3954 1.0108 1.0108 1.0855 1.0855 1.0526 0.2880 0.8515 0.8515 0.6266 0.7042 0.7042 0.0725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -78043.70526415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54599300 PAW double counting = 81907.45356787 -81510.92403321 entropy T*S EENTRO = 0.02654292 eigenvalues EBANDS = -5210.96849397 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.78315815 eV energy without entropy = -844.80970106 energy(sigma->0) = -844.79200578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 4182 total energy-change (2. order) :-0.1194543E-03 (-0.7403308E-04) number of electron 560.0000064 magnetization augmentation part 41.6957363 magnetization Broyden mixing: rms(total) = 0.17848E-01 rms(broyden)= 0.17846E-01 rms(prec ) = 0.19200E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3668 4.6676 3.6797 2.6020 2.0662 2.0662 0.8399 1.4126 1.4126 1.1794 1.1794 0.7556 0.7556 1.1142 1.1142 0.9807 0.9807 0.2880 0.8868 0.6256 0.6946 0.6946 0.0725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -78044.08197689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54257368 PAW double counting = 81903.01863644 -81506.49346533 entropy T*S EENTRO = 0.02874705 eigenvalues EBANDS = -5210.58632196 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.78327760 eV energy without entropy = -844.81202465 energy(sigma->0) = -844.79285995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1043992E-02 (-0.2784290E-03) number of electron 560.0000064 magnetization augmentation part 41.6955130 magnetization Broyden mixing: rms(total) = 0.22218E-01 rms(broyden)= 0.22213E-01 rms(prec ) = 0.23507E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3320 3.6928 4.6954 2.5963 2.2142 2.2142 0.8399 1.3630 1.3630 0.7997 0.7997 1.1465 1.1465 1.1173 1.1173 0.9916 0.9916 0.2880 0.9107 0.6260 0.7001 0.7001 0.2498 0.0725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -78044.54308938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.53856465 PAW double counting = 81895.43301886 -81498.91953727 entropy T*S EENTRO = 0.03061404 eigenvalues EBANDS = -5210.11242189 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.78432159 eV energy without entropy = -844.81493564 energy(sigma->0) = -844.79452627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.3295025E-03 (-0.1149352E-03) number of electron 560.0000064 magnetization augmentation part 41.6955740 magnetization Broyden mixing: rms(total) = 0.22766E-01 rms(broyden)= 0.22766E-01 rms(prec ) = 0.24087E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3243 4.9492 3.7113 2.5874 2.3193 2.3193 0.8399 1.4209 1.4209 1.1945 1.1945 1.0831 1.0831 1.0051 1.0051 0.7083 0.7083 0.8681 0.7053 0.7053 0.6262 0.2880 0.4842 0.4842 0.0725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -78044.46464261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.53755072 PAW double counting = 81894.74672903 -81498.23400416 entropy T*S EENTRO = 0.03077773 eigenvalues EBANDS = -5210.18959121 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.78465109 eV energy without entropy = -844.81542883 energy(sigma->0) = -844.79491034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 3642 total energy-change (2. order) : 0.1305831E-03 (-0.9609944E-05) number of electron 560.0000064 magnetization augmentation part 41.6956012 magnetization Broyden mixing: rms(total) = 0.23428E-01 rms(broyden)= 0.23427E-01 rms(prec ) = 0.24796E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3903 5.3389 3.8761 2.6644 2.6644 2.5468 0.8399 1.5789 1.5789 0.9711 0.9711 1.2867 1.1055 1.0623 1.0623 1.0096 1.0096 0.9030 0.7686 0.7686 0.2880 0.7001 0.7001 0.6220 0.3688 0.0725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -78044.73659719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.53819906 PAW double counting = 81894.08602122 -81497.57607220 entropy T*S EENTRO = 0.03294303 eigenvalues EBANDS = -5209.91754384 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.78452051 eV energy without entropy = -844.81746354 energy(sigma->0) = -844.79550152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 4578 total energy-change (2. order) : 0.3112927E-02 (-0.8152535E-04) number of electron 560.0000063 magnetization augmentation part 41.6954025 magnetization Broyden mixing: rms(total) = 0.34405E-01 rms(broyden)= 0.34308E-01 rms(prec ) = 0.39091E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3496 5.5485 3.8331 2.5555 2.4511 2.4511 0.8399 1.7092 1.7092 0.9522 0.9522 1.2881 1.0878 1.0878 1.0092 1.0092 1.0576 0.2880 0.7957 0.7957 0.7927 0.7629 0.7629 0.6214 0.4190 0.2360 0.0725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -78044.67702270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.53892890 PAW double counting = 81891.55884624 -81495.05207567 entropy T*S EENTRO = 0.05151878 eigenvalues EBANDS = -5209.99013253 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.78140758 eV energy without entropy = -844.83292637 energy(sigma->0) = -844.79858051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1133418E-02 (-0.2383338E-03) number of electron 560.0000064 magnetization augmentation part 41.6953603 magnetization Broyden mixing: rms(total) = 0.26053E-01 rms(broyden)= 0.26049E-01 rms(prec ) = 0.29209E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3086 5.6102 3.8206 2.5653 2.3418 2.3418 0.8399 1.7551 1.7551 0.9441 0.9441 1.2901 1.0677 1.0677 1.0169 0.8940 0.8940 0.9006 0.9006 0.8548 0.7698 0.7698 0.6239 0.3960 0.0725 0.2880 0.3184 0.2905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -78044.93684251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.53902256 PAW double counting = 81892.95842672 -81496.45390823 entropy T*S EENTRO = 0.04584482 eigenvalues EBANDS = -5209.72361378 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.78254100 eV energy without entropy = -844.82838583 energy(sigma->0) = -844.79782261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 3417 total energy-change (2. order) :-0.3783973E-03 (-0.1807100E-04) number of electron 560.0000064 magnetization augmentation part 41.6954263 magnetization Broyden mixing: rms(total) = 0.23927E-01 rms(broyden)= 0.23924E-01 rms(prec ) = 0.26546E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2772 5.6405 3.8191 2.5509 2.4169 2.4169 1.7120 1.7120 0.8399 0.9424 0.9424 1.3147 1.0660 1.0660 0.9338 0.9338 0.8124 0.8124 0.9390 0.9390 0.7901 0.7901 0.6238 0.2880 0.4548 0.3908 0.0725 0.2702 0.2702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -78045.01933663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.53892914 PAW double counting = 81894.38312864 -81497.87779573 entropy T*S EENTRO = 0.04366331 eigenvalues EBANDS = -5209.64003754 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.78291940 eV energy without entropy = -844.82658271 energy(sigma->0) = -844.79747384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2044456E-03 (-0.1238434E-04) number of electron 560.0000064 magnetization augmentation part 41.6954415 magnetization Broyden mixing: rms(total) = 0.24156E-01 rms(broyden)= 0.24155E-01 rms(prec ) = 0.26569E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2898 5.8235 3.7792 2.6114 2.6114 2.4843 0.8399 1.5979 1.5979 0.6106 0.9413 0.9413 1.2959 1.0916 1.0916 0.9683 0.9683 0.9963 0.9963 0.8418 0.8418 0.7061 0.7061 0.6247 0.2880 0.6032 0.6032 0.4347 0.4347 0.0725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -78045.06424814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.53892675 PAW double counting = 81894.10359867 -81497.59815272 entropy T*S EENTRO = 0.04284330 eigenvalues EBANDS = -5209.59462111 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.78312385 eV energy without entropy = -844.82596715 energy(sigma->0) = -844.79740495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 2256 total energy-change (2. order) :-0.4299107E-03 ( 0.1865096E-05) number of electron 560.0000064 magnetization augmentation part 41.6954282 magnetization Broyden mixing: rms(total) = 0.22199E-01 rms(broyden)= 0.22195E-01 rms(prec ) = 0.24021E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3557 7.2028 3.7043 2.9386 2.5787 0.8399 1.9134 1.9134 1.6120 1.6120 0.6996 0.8932 0.8932 1.1187 1.1187 1.1171 1.1171 1.0019 1.0019 0.7937 0.7937 0.9089 0.8320 0.8320 0.2880 0.6478 0.6208 0.5586 0.5586 0.4884 0.0725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -78045.31363893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.53990817 PAW double counting = 81893.53174448 -81497.02673817 entropy T*S EENTRO = 0.04031137 eigenvalues EBANDS = -5209.34367008 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.78355376 eV energy without entropy = -844.82386513 energy(sigma->0) = -844.79699088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 4002 total energy-change (2. order) :-0.7194589E-03 (-0.4381713E-04) number of electron 560.0000064 magnetization augmentation part 41.6952591 magnetization Broyden mixing: rms(total) = 0.16882E-01 rms(broyden)= 0.16868E-01 rms(prec ) = 0.18047E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3237 7.2436 3.7027 3.0017 2.6067 0.8399 1.5604 1.5604 1.8060 1.8060 0.7061 0.9144 0.9144 1.3561 1.0988 1.0988 1.0395 1.0100 1.0100 0.8003 0.8003 0.8713 0.8713 0.2880 0.6982 0.6982 0.6207 0.5836 0.5836 0.4349 0.4349 0.0725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -78045.85891164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54061551 PAW double counting = 81895.72489095 -81499.21784137 entropy T*S EENTRO = 0.03572292 eigenvalues EBANDS = -5208.79727898 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.78427322 eV energy without entropy = -844.81999614 energy(sigma->0) = -844.79618086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.2079882E-03 (-0.4681385E-04) number of electron 560.0000064 magnetization augmentation part 41.6952778 magnetization Broyden mixing: rms(total) = 0.17792E-01 rms(broyden)= 0.17790E-01 rms(prec ) = 0.18939E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2824 7.2484 3.7018 3.0025 2.6094 0.8399 1.5576 1.5576 1.7956 1.7956 0.7065 1.3648 0.9148 0.9148 1.1004 1.1004 1.0408 1.0108 1.0108 0.8038 0.8038 0.8683 0.8683 0.6972 0.6972 0.6203 0.5790 0.5790 0.2880 0.0725 0.0307 0.4356 0.4202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -78045.88330140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54048438 PAW double counting = 81895.77479275 -81499.26809418 entropy T*S EENTRO = 0.03512441 eigenvalues EBANDS = -5208.77201657 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.78448120 eV energy without entropy = -844.81960562 energy(sigma->0) = -844.79618934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 2517 total energy-change (2. order) :-0.4484924E-04 (-0.2935965E-05) number of electron 560.0000064 magnetization augmentation part 41.6953058 magnetization Broyden mixing: rms(total) = 0.18064E-01 rms(broyden)= 0.18064E-01 rms(prec ) = 0.19183E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2491 7.2785 3.7007 3.0116 2.6235 1.5545 1.5545 0.8399 1.6861 1.6861 1.5166 0.7073 0.9153 0.9153 1.1079 1.1079 1.0226 1.0226 1.0335 0.8112 0.8112 0.8680 0.8680 0.6936 0.6936 0.6198 0.5677 0.5677 0.2880 0.4560 0.0725 0.1194 0.1194 0.3806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -78045.89969951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54049657 PAW double counting = 81895.86883354 -81499.36217005 entropy T*S EENTRO = 0.03492233 eigenvalues EBANDS = -5208.75543834 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.78452605 eV energy without entropy = -844.81944839 energy(sigma->0) = -844.79616683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1705176E-04 (-0.2691184E-06) number of electron 560.0000064 magnetization augmentation part 41.6953091 magnetization Broyden mixing: rms(total) = 0.18159E-01 rms(broyden)= 0.18159E-01 rms(prec ) = 0.19265E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2599 7.4369 3.6856 3.0570 2.6150 0.8399 1.9245 1.5861 1.5861 0.7147 1.2609 1.2609 1.2892 1.2892 0.8800 0.8800 0.6561 0.6561 1.0916 1.0095 1.0095 0.7810 0.7810 0.8951 0.8951 0.6843 0.6843 0.6243 0.6117 0.6117 0.2880 0.4856 0.4856 0.0725 0.2080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -78045.90481256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54043010 PAW double counting = 81895.61170151 -81499.10525453 entropy T*S EENTRO = 0.03484689 eigenvalues EBANDS = -5208.74998393 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.78454310 eV energy without entropy = -844.81939000 energy(sigma->0) = -844.79615874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 2067 total energy-change (2. order) :-0.1310913E-03 ( 0.6322080E-06) number of electron 560.0000064 magnetization augmentation part 41.6953311 magnetization Broyden mixing: rms(total) = 0.17508E-01 rms(broyden)= 0.17507E-01 rms(prec ) = 0.18475E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2574 7.3969 3.6664 3.0720 2.6014 2.0329 1.6459 1.6459 0.8399 1.0656 1.0656 0.7176 1.3009 1.3009 0.8267 0.8267 1.2031 1.2031 1.0094 1.0094 1.0695 0.7213 0.7213 0.8655 0.8655 0.6778 0.6778 0.6989 0.6989 0.6240 0.0725 0.2880 0.4619 0.4619 0.4532 0.2194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -78046.01017394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54033620 PAW double counting = 81895.72990449 -81499.22381265 entropy T*S EENTRO = 0.03372067 eigenvalues EBANDS = -5208.64317837 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.78467420 eV energy without entropy = -844.81839487 energy(sigma->0) = -844.79591442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 2769 total energy-change (2. order) :-0.1353271E-03 (-0.3042362E-05) number of electron 560.0000064 magnetization augmentation part 41.6953746 magnetization Broyden mixing: rms(total) = 0.16726E-01 rms(broyden)= 0.16725E-01 rms(prec ) = 0.17592E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2605 7.4440 3.6560 3.0934 2.5864 2.0998 1.7590 1.7590 0.8399 1.2661 1.2661 0.7185 1.3085 1.3085 0.8890 0.8890 1.1173 1.1173 1.0411 1.0411 1.0467 0.8818 0.8818 0.7744 0.7744 0.6080 0.6080 0.0725 0.6765 0.6765 0.6253 0.2880 0.5392 0.5392 0.4853 0.4853 0.2159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -78046.11421512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54023706 PAW double counting = 81895.92889579 -81499.42285506 entropy T*S EENTRO = 0.03263498 eigenvalues EBANDS = -5208.53803658 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.78480952 eV energy without entropy = -844.81744450 energy(sigma->0) = -844.79568785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1835601E-03 (-0.2432854E-05) number of electron 560.0000064 magnetization augmentation part 41.6953961 magnetization Broyden mixing: rms(total) = 0.15691E-01 rms(broyden)= 0.15690E-01 rms(prec ) = 0.16473E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2916 7.5535 3.6318 3.1339 2.2677 2.2677 2.5389 2.1440 0.8399 1.3450 1.3450 0.7189 1.2524 1.2524 0.9796 0.9796 1.1162 1.1162 1.0172 1.0172 0.9120 0.9120 1.0603 0.6416 0.6416 0.8694 0.8694 0.2880 0.7217 0.7217 0.5945 0.5945 0.6238 0.0725 0.5259 0.5259 0.4825 0.2167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -78046.25812191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54028043 PAW double counting = 81896.48730891 -81499.98086631 entropy T*S EENTRO = 0.03132327 eigenvalues EBANDS = -5208.39344687 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.78499308 eV energy without entropy = -844.81631635 energy(sigma->0) = -844.79543417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 4083 total energy-change (2. order) :-0.4642822E-03 (-0.1999436E-05) number of electron 560.0000064 magnetization augmentation part 41.6953839 magnetization Broyden mixing: rms(total) = 0.14752E-01 rms(broyden)= 0.14748E-01 rms(prec ) = 0.15509E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3019 7.5129 3.6209 3.1212 2.7364 2.7364 2.5871 2.2200 0.8399 0.7190 1.3124 1.3124 1.1655 1.1655 1.1388 1.1388 0.9188 0.9188 1.0967 1.0967 0.9677 0.9677 1.0223 0.6614 0.6614 0.9011 0.9011 0.0725 0.6704 0.6704 0.7073 0.7073 0.2880 0.6257 0.5501 0.5501 0.4868 0.4868 0.2166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -78046.62015870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54028841 PAW double counting = 81897.40862719 -81500.90112244 entropy T*S EENTRO = 0.02887763 eigenvalues EBANDS = -5208.03049887 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.78545737 eV energy without entropy = -844.81433500 energy(sigma->0) = -844.79508324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 3759 total energy-change (2. order) :-0.4704437E-03 (-0.5955626E-04) number of electron 560.0000064 magnetization augmentation part 41.6954380 magnetization Broyden mixing: rms(total) = 0.15254E-01 rms(broyden)= 0.15253E-01 rms(prec ) = 0.16220E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2919 7.5866 3.6173 3.1754 2.8749 2.8749 2.6104 2.2558 0.8399 1.3768 1.3768 0.7190 1.1481 1.1481 1.1360 1.1360 0.9037 0.9037 1.0912 1.0912 0.9857 0.9857 1.0289 0.6653 0.6653 0.8663 0.8663 0.7343 0.7343 0.0725 0.6628 0.6628 0.6240 0.5591 0.5591 0.2880 0.4868 0.4868 0.2167 0.3656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -78046.89544623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54036242 PAW double counting = 81897.52784330 -81501.01987586 entropy T*S EENTRO = 0.02763639 eigenvalues EBANDS = -5207.75497723 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.78592781 eV energy without entropy = -844.81356420 energy(sigma->0) = -844.79513994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 3300 total energy-change (2. order) :-0.3886477E-03 (-0.6343723E-04) number of electron 560.0000064 magnetization augmentation part 41.6955504 magnetization Broyden mixing: rms(total) = 0.17677E-01 rms(broyden)= 0.17676E-01 rms(prec ) = 0.18862E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2611 7.5915 3.6170 3.1600 2.8714 2.8714 2.6054 2.2701 0.8399 1.3765 1.3765 0.7190 1.1472 1.1472 1.1379 1.1379 0.9036 0.9036 1.0895 1.0895 0.9839 0.9839 1.0232 0.6673 0.6673 0.8637 0.8637 0.7321 0.7321 0.0725 0.6650 0.6650 0.6241 0.5556 0.5556 0.4904 0.4904 0.2880 0.2245 0.2245 0.2165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -78047.01576376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54022989 PAW double counting = 81897.22597841 -81500.71829849 entropy T*S EENTRO = 0.02708998 eigenvalues EBANDS = -5207.63408189 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.78631646 eV energy without entropy = -844.81340644 energy(sigma->0) = -844.79534645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.4009651E-04 (-0.2725265E-04) number of electron 560.0000064 magnetization augmentation part 41.6955952 magnetization Broyden mixing: rms(total) = 0.19396E-01 rms(broyden)= 0.19396E-01 rms(prec ) = 0.20569E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2313 7.6087 3.6170 3.1542 2.8597 2.8597 2.6181 2.2616 0.8399 1.3836 1.3836 1.1447 1.1447 0.7190 1.1375 1.1375 0.9011 0.9011 1.0891 1.0891 1.0275 0.9923 0.9923 0.8615 0.8615 0.6682 0.6682 0.7306 0.7306 0.6599 0.6599 0.6234 0.5558 0.5558 0.2880 0.4905 0.4905 0.0725 0.1059 0.1059 0.2168 0.2771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -78047.02104414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54025649 PAW double counting = 81897.19298406 -81500.68529115 entropy T*S EENTRO = 0.02707660 eigenvalues EBANDS = -5207.62886782 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.78635655 eV energy without entropy = -844.81343316 energy(sigma->0) = -844.79538209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 1869 total energy-change (2. order) : 0.9642092E-05 (-0.2479085E-06) number of electron 560.0000064 magnetization augmentation part 41.6955952 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46055.07135841 -Hartree energ DENC = -78047.01559839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54026334 PAW double counting = 81897.11563510 -81500.60799196 entropy T*S EENTRO = 0.02709018 eigenvalues EBANDS = -5207.63427458 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.78634691 eV energy without entropy = -844.81343709 energy(sigma->0) = -844.79537697 -------------------------------------------------------------------------------------------------------- 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 -90.1595 2 -90.2295 3 -89.9294 4 -90.0160 5 -89.8532 6 -90.2194 7 -90.1266 8 -90.0609 9 -90.1794 10 -89.9142 11 -89.9966 12 -90.2523 13 -90.2107 14 -90.0505 15 -90.3186 16 -90.2114 17 -90.9420 18 -90.0282 19 -90.1980 20 -90.1913 21 -90.2287 22 -90.1181 23 -90.1124 24 -90.4483 25 -90.0134 26 -90.3990 27 -90.1911 28 -91.0341 29 -90.5694 30 -90.4161 31 -90.8684 32 -75.5581 33 -76.1288 34 -76.1216 35 -75.6051 36 -76.5555 37 -75.9236 38 -76.1189 39 -75.6213 40 -76.1056 41 -75.9995 42 -76.1104 43 -75.3886 44 -76.0846 45 -76.0459 46 -76.0956 47 -76.4660 48 -75.5787 49 -75.8130 50 -76.0797 51 -75.8462 52 -76.5356 53 -76.0668 54 -76.1321 55 -75.9143 56 -76.0985 57 -76.1196 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310 6.1494 0.00000 311 6.1947 0.00000 312 6.2330 0.00000 313 6.2666 0.00000 314 6.3566 0.00000 315 6.3703 0.00000 316 6.3845 0.00000 317 6.4410 0.00000 318 6.4523 0.00000 319 6.5013 0.00000 320 6.5086 0.00000 321 6.5969 0.00000 322 6.6002 0.00000 323 6.6063 0.00000 324 6.6446 0.00000 325 6.6843 0.00000 326 6.7252 0.00000 327 6.7400 0.00000 328 6.7590 0.00000 329 6.8260 0.00000 330 6.8272 0.00000 331 6.8648 0.00000 332 6.9076 0.00000 333 6.9150 0.00000 334 6.9495 0.00000 335 6.9852 0.00000 336 7.0101 0.00000 337 7.0447 0.00000 338 7.0652 0.00000 339 7.1254 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -22.1303 2.00000 2 -21.6817 2.00000 3 -21.6381 2.00000 4 -21.5822 2.00000 5 -21.5260 2.00000 6 -21.4393 2.00000 7 -21.4217 2.00000 8 -21.3525 2.00000 9 -21.3434 2.00000 10 -21.3215 2.00000 11 -21.2812 2.00000 12 -21.2683 2.00000 13 -21.2561 2.00000 14 -21.2103 2.00000 15 -21.1383 2.00000 16 -21.1145 2.00000 17 -20.9875 2.00000 18 -20.9384 2.00000 19 -20.8739 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charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.192 26.782 -0.002 -0.001 -0.001 -0.004 -0.003 -0.002 26.782 37.378 -0.003 -0.002 -0.002 -0.006 -0.003 -0.003 -0.002 -0.003 4.281 -0.000 0.000 7.983 -0.000 0.000 -0.001 -0.002 -0.000 4.280 -0.000 -0.000 7.983 -0.000 -0.001 -0.002 0.000 -0.000 4.281 0.000 -0.000 7.983 -0.004 -0.006 7.983 -0.000 0.000 14.898 -0.001 0.000 -0.003 -0.003 -0.000 7.983 -0.000 -0.001 14.898 -0.001 -0.002 -0.003 0.000 -0.000 7.983 0.000 -0.001 14.898 total augmentation occupancy for first ion, spin component: 1 13.355 -7.077 0.196 0.003 0.074 -0.080 -0.003 -0.033 -7.077 3.881 -0.114 0.001 -0.041 0.046 0.001 0.019 0.196 -0.114 5.979 0.059 -0.119 -1.967 -0.015 0.046 0.003 0.001 0.059 6.440 0.021 -0.015 -2.147 -0.009 0.074 -0.041 -0.119 0.021 5.976 0.046 -0.009 -1.966 -0.080 0.046 -1.967 -0.015 0.046 0.667 0.005 -0.018 -0.003 0.001 -0.015 -2.147 -0.009 0.005 0.736 0.003 -0.033 0.019 0.046 -0.009 -1.966 -0.018 0.003 0.666 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57562.28898 57476.93165-68984.33778 -35.65447 358.29573 -79.90859 Hartree 67611.78566 67269.55154-56834.68183 13.78673 390.91178 -54.11555 E(xc) -2610.39779 -2608.92432 -2609.86209 0.68958 -0.15739 -0.18876 Local ************************117928.45523 39.75211 -767.34908 109.39146 n-local -803.30891 -797.15249 -783.31485 -10.06674 -3.66264 -0.15167 augment 336.35343 332.30575 329.55795 0.18166 1.49486 1.63068 Kinetic 10539.38959 10474.98742 10428.18561 1.43892 21.81814 23.64998 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.7488320 -27.8239600 -42.4005777 10.1277900 1.3514004 0.3075567 in kB -14.9441727 -20.0399745 -30.5386615 7.2944561 0.9733348 0.2215151 external PRESSURE = -21.8409362 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-.368E-02 -.340E-01 0.488E+02 -.531E+02 -.118E+03 -.507E+02 0.546E+02 0.115E+03 0.198E+01 -.127E+01 0.335E+01 0.129E-01 -.930E-02 0.112E-01 ----------------------------------------------------------------------------------------------- -.105E+03 -.774E+02 0.574E+02 0.504E-12 0.497E-12 0.101E-11 0.105E+03 0.775E+02 -.609E+02 0.619E-01 -.233E-01 0.357E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.22251 1.26131 9.04344 0.012188 0.121740 0.217439 3.61639 1.20186 7.19583 -0.071245 -0.048897 0.050898 2.95192 0.85518 14.26556 0.030512 0.308049 -0.198453 0.95336 3.86737 3.50655 -0.011800 -0.029517 0.075474 0.88511 3.71588 10.83686 0.109894 0.451343 -0.280422 3.39957 3.60760 5.35624 -0.008265 0.007445 0.029220 3.35619 3.40358 12.59041 -0.303219 -0.486445 -0.243070 1.23036 6.14443 8.94875 -0.110809 -0.233981 0.335270 3.67381 6.07690 7.18436 -0.028382 -0.001960 0.156633 3.20930 5.78375 14.49186 -0.372996 -0.127599 -0.966357 1.08088 8.72505 3.43409 -0.001573 -0.006805 0.058903 0.83505 8.52989 10.86021 0.367066 -0.130273 0.063784 3.47900 8.48857 5.35309 -0.009300 -0.034587 0.038005 3.34592 8.17244 12.62600 0.028088 0.146033 0.265038 6.06295 1.68164 9.06016 0.017359 -0.036123 -0.096155 8.44711 0.95776 7.22042 0.088811 -0.009995 0.010867 7.92279 1.18642 14.45037 -0.108965 0.109773 0.126687 5.78885 3.58967 3.47989 0.040450 -0.031257 0.084176 5.82152 4.13223 10.79981 -0.312361 0.808172 -0.111992 8.22723 3.38064 5.37634 0.024532 0.038742 0.026169 8.14374 3.44181 12.55551 0.139490 -0.046960 0.118575 6.13485 6.60862 9.02305 -0.063238 -0.068481 0.211129 8.50944 5.88563 7.14719 0.075438 0.035045 0.132445 7.92344 6.38638 15.26090 0.401645 0.157208 0.135842 5.86005 8.46696 3.45793 0.041780 0.001838 0.099827 5.72428 9.00627 10.85230 0.324609 -0.639920 0.661026 8.32562 8.27961 5.30484 0.003984 0.003691 0.005344 8.17379 8.34151 12.76162 0.050726 -0.143275 0.238794 9.40411 3.77513 15.24514 -0.084848 0.032666 0.043878 5.28268 2.14827 15.25571 -0.074542 -0.145003 -0.271595 5.56782 5.02342 16.56617 -0.324255 0.045875 0.243133 0.67119 0.16173 2.42132 -0.001072 -0.004805 -0.004043 0.76780 0.29346 10.27278 -0.125927 0.005831 -0.111649 2.91128 2.35946 6.28834 0.005524 0.037361 -0.025854 2.94632 1.82658 12.93598 0.048793 0.052178 0.181293 1.47831 2.63152 2.52086 0.012022 0.033264 -0.027384 1.49556 2.70844 9.72226 -0.037400 -0.196654 -0.162383 4.04844 4.78404 6.27610 0.018960 -0.100322 -0.065315 3.48490 4.27853 13.95630 0.059869 0.085769 0.172732 4.50654 3.02370 4.31286 0.054002 -0.013907 -0.042442 4.34341 3.66693 11.26079 -0.409464 -0.593895 1.290723 2.14386 4.25717 4.55451 -0.066849 0.020784 -0.038251 1.90944 3.96226 12.04060 0.038500 0.038744 -0.063291 2.57870 0.69806 8.34730 0.055187 -0.009392 -0.083066 1.46855 0.70071 14.93006 -0.040379 -0.066943 -0.036217 0.11021 1.42344 7.87481 -0.073275 0.013553 -0.092497 8.73364 2.24919 15.42286 -0.048918 -0.005279 -0.007191 0.46855 5.08377 2.57039 0.006430 0.003917 -0.002644 0.66453 5.14960 10.10374 -0.263256 0.199047 -0.504488 2.97805 7.24526 6.28421 -0.013657 0.078240 -0.066664 3.68166 6.70355 13.20741 0.155295 -0.064034 0.194252 1.58928 7.44464 2.49881 0.008994 -0.007233 -0.021240 1.37728 7.59736 9.65529 -0.027140 0.106799 -0.007325 4.08337 9.68223 6.28579 0.018058 -0.060341 -0.039315 3.65147 9.19877 13.85585 0.017222 -0.198814 -0.114446 4.61780 7.90053 4.34818 0.039120 0.010041 -0.026991 4.25961 8.49336 11.33067 0.291696 0.034783 -0.276820 2.24916 9.12422 4.50229 -0.050239 0.022080 -0.031433 1.79916 8.42743 12.17491 -0.086229 -0.068285 -0.116459 2.67365 5.63953 8.39714 0.086030 0.028989 -0.126891 0.25361 6.27231 7.66067 -0.041107 0.062661 -0.132588 9.00376 5.25634 15.90801 -0.208320 -0.104001 -0.072728 5.41072 9.63904 2.44869 0.013815 -0.005222 -0.015235 5.58200 0.79556 10.34351 0.093100 -0.045638 0.193722 7.93904 1.91280 6.00913 -0.029634 0.053409 -0.018166 7.63942 1.95264 13.02537 -0.009163 0.034283 -0.021657 6.31234 2.32119 2.53686 -0.014849 0.018286 -0.024441 6.39338 3.17739 9.61049 0.088364 -0.076591 0.135616 8.53974 4.34863 6.64330 -0.018139 -0.112701 -0.094635 8.96688 4.17878 13.72770 -0.041827 0.008584 -0.073576 9.47558 3.22251 4.35528 0.079113 -0.018494 -0.053296 9.19630 3.19497 11.41241 1.116218 -0.318067 -1.820228 6.95325 3.96298 4.55802 -0.070145 0.013641 -0.040957 6.85667 4.24984 12.05373 -0.092326 0.064503 -0.068404 7.36775 0.96360 8.43014 -0.064043 0.016945 0.020569 6.49537 0.96618 15.25615 -0.043235 0.397301 0.119632 4.92637 1.82554 7.91693 0.044781 0.007546 0.025295 3.83977 1.44501 15.51713 0.004773 0.070945 0.095099 5.37401 4.77851 2.47698 0.000008 0.016033 -0.039509 5.70209 5.65574 10.26315 -0.169948 0.096005 -0.382587 8.02405 6.79255 5.89061 -0.034338 0.067578 -0.052668 8.12859 6.99440 13.72751 -0.076727 0.116926 -0.141252 6.35244 7.18407 2.51896 0.011774 0.011577 -0.026017 6.29235 8.10836 9.62738 0.001987 0.095702 -0.099289 8.64195 9.21814 6.59683 0.003982 -0.057376 -0.044722 8.63743 9.53527 13.90635 -0.078356 -0.034245 -0.004308 9.57290 8.14634 4.28435 0.088949 -0.016104 -0.040596 9.10077 8.08767 11.38626 -0.748529 0.326753 1.692772 7.05564 8.87635 4.48975 -0.085190 0.040206 -0.059384 6.73314 8.84028 12.16485 -0.050103 0.000777 -0.051051 7.53745 6.07474 8.42896 -0.000198 -0.014092 -0.062559 6.47563 5.65601 15.34918 0.206815 0.355670 -0.276881 5.04257 6.65376 7.83014 -0.021531 0.017759 -0.099655 4.05669 5.84668 15.88998 0.805437 -0.288624 0.811021 5.41437 3.41200 16.25342 -0.382116 -0.317468 -0.146186 5.27701 2.62063 13.66826 0.047537 0.101440 -0.034983 8.08232 7.59081 16.36926 -0.055620 -0.017969 0.008717 1.18121 3.56411 15.76689 0.029227 0.097751 0.025692 1.66658 6.29258 14.69733 0.289049 0.029774 0.265110 6.57444 4.82037 17.90181 -0.061188 0.467147 0.176230 4.32365 6.08815 18.13209 -1.752612 -0.905259 -3.427804 0.97890 1.10553 2.51757 -0.001286 -0.026460 -0.007145 1.91994 2.91559 1.70414 0.003555 -0.019008 0.012904 0.90863 5.97807 2.57133 0.002050 -0.006037 -0.000518 2.02044 7.69333 1.66475 -0.004227 -0.014692 0.028052 5.74587 0.83143 2.53578 0.001099 -0.021258 -0.021647 6.68857 2.58671 1.68167 0.000440 -0.013984 0.015918 5.74850 5.70069 2.54215 0.009783 0.003955 -0.001346 6.74205 7.43679 1.66582 0.005995 -0.019978 0.023429 5.99138 2.22037 13.12035 -0.091796 -0.015889 0.115352 0.78869 0.14112 14.50084 0.048524 0.050860 0.038526 7.48772 8.35496 16.28053 0.025277 0.012319 0.003278 1.44778 2.62313 15.80420 0.010264 -0.061940 -0.025453 1.15095 5.98152 15.46270 0.008901 -0.003267 0.100200 7.49939 5.13507 17.95669 -0.434176 0.082786 -0.369566 4.84380 5.98203 18.87142 2.041303 0.183063 2.675875 3.93784 6.31337 17.15982 0.055936 0.184163 0.262815 ----------------------------------------------------------------------------------- total drift: 0.074746 0.072370 0.074552 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -844.7863469109 eV energy without entropy= -844.8134370867 energy(sigma->0) = -844.79537697 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.983 0.500 2.114 4 0.627 0.982 0.503 2.112 5 0.623 0.994 0.528 2.145 6 0.619 0.975 0.509 2.102 7 0.604 0.921 0.467 1.992 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.625 0.972 0.493 2.089 11 0.626 0.983 0.505 2.114 12 0.620 0.981 0.515 2.117 13 0.619 0.974 0.508 2.101 14 0.624 0.989 0.519 2.133 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.947 0.471 2.037 18 0.629 0.982 0.501 2.111 19 0.623 0.987 0.519 2.129 20 0.617 0.981 0.519 2.118 21 0.637 1.034 0.559 2.230 22 0.619 0.988 0.526 2.134 23 0.621 0.988 0.524 2.133 24 0.618 0.938 0.462 2.019 25 0.629 0.982 0.500 2.111 26 0.615 0.965 0.501 2.082 27 0.617 0.980 0.518 2.116 28 0.600 0.893 0.433 1.925 29 0.623 0.955 0.472 2.050 30 0.622 0.959 0.480 2.061 31 0.594 0.853 0.406 1.853 32 1.239 2.975 0.009 4.223 33 1.232 2.999 0.005 4.236 34 1.235 2.988 0.006 4.228 35 1.236 2.968 0.006 4.209 36 1.238 2.973 0.010 4.221 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.235 3.004 0.006 4.245 40 1.235 2.991 0.006 4.232 41 1.234 2.974 0.005 4.214 42 1.234 2.992 0.005 4.232 43 1.236 3.001 0.006 4.243 44 1.235 2.991 0.006 4.232 45 1.239 2.968 0.010 4.216 46 1.230 3.005 0.005 4.240 47 1.236 2.958 0.006 4.200 48 1.239 2.974 0.009 4.222 49 1.232 3.000 0.005 4.237 50 1.235 2.988 0.006 4.229 51 1.236 2.987 0.006 4.228 52 1.238 2.973 0.010 4.220 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.232 55 1.241 2.987 0.007 4.234 56 1.235 2.992 0.006 4.232 57 1.232 3.002 0.005 4.239 58 1.234 2.993 0.005 4.232 59 1.233 2.992 0.005 4.231 60 1.236 2.989 0.006 4.231 61 1.233 3.002 0.005 4.240 62 1.241 2.943 0.006 4.190 63 1.240 2.973 0.009 4.222 64 1.235 2.992 0.006 4.232 65 1.234 2.998 0.006 4.237 66 1.242 2.990 0.007 4.239 67 1.238 2.974 0.010 4.222 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.997 0.007 4.245 71 1.230 3.007 0.005 4.241 72 1.233 3.022 0.006 4.260 73 1.233 2.997 0.005 4.235 74 1.238 2.998 0.006 4.242 75 1.232 3.005 0.005 4.242 76 1.241 2.940 0.006 4.188 77 1.231 3.005 0.005 4.241 78 1.242 2.972 0.007 4.221 79 1.239 2.975 0.009 4.223 80 1.234 3.001 0.006 4.240 81 1.235 2.995 0.006 4.236 82 1.228 2.966 0.004 4.199 83 1.238 2.973 0.010 4.221 84 1.233 2.998 0.006 4.237 85 1.232 3.000 0.005 4.237 86 1.234 2.947 0.005 4.185 87 1.229 3.011 0.004 4.244 88 1.238 2.960 0.006 4.203 89 1.233 2.996 0.005 4.234 90 1.229 2.980 0.004 4.213 91 1.231 3.008 0.005 4.244 92 1.240 2.982 0.006 4.229 93 1.231 3.007 0.005 4.243 94 1.238 2.953 0.005 4.195 95 1.229 2.992 0.005 4.225 96 1.244 2.980 0.010 4.234 97 1.244 2.952 0.011 4.206 98 1.245 2.958 0.011 4.214 99 1.244 2.958 0.010 4.213 100 1.240 2.943 0.009 4.193 101 1.221 3.006 0.008 4.236 102 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 0.144 107 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 0.153 111 0.147 0.006 0.000 0.153 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.157 115 0.149 0.006 0.000 0.155 116 0.165 0.008 0.001 0.174 117 0.112 0.006 0.000 0.118 -------------------------------------------------- tot 108.03 239.17 15.99 363.19 total amount of memory used by VASP MPI-rank0 426141. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12075. 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): 1110.175 User time (sec): 855.053 System time (sec): 255.122 Elapsed time (sec): 1110.877 Maximum memory used (kb): 960384. Average memory used (kb): N/A Minor page faults: 371782 Major page faults: 0 Voluntary context switches: 33011