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 05:10:58 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 1.64 4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.091 0.381 0.463- 43 1.60 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 1.64 35 1.66 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 0.330 0.593 0.618- 39 1.62 99 1.64 51 1.64 94 1.64 11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63 13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.343 0.839 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 0.656 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 0.388 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 1.62 96 1.65 76 1.69 31 0.570 0.516 0.707- 95 1.65 92 1.66 100 1.70 94 1.81 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 0.188 0.552- 3 1.64 7 1.66 36 0.152 0.270 0.108- 103 0.97 4 1.67 37 0.153 0.278 0.415- 1 1.62 5 1.62 38 0.415 0.491 0.268- 9 1.62 6 1.63 39 0.358 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 1.64 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 1.64 52 0.163 0.764 0.107- 105 0.97 11 1.67 53 0.141 0.780 0.412- 12 1.62 8 1.62 54 0.419 0.994 0.268- 2 1.63 13 1.63 55 0.375 0.944 0.591- 3 1.62 14 1.63 56 0.474 0.811 0.186- 13 1.63 25 1.63 57 0.437 0.872 0.484- 14 1.62 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 0.923 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 0.666 0.100 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 1.62 3 1.64 79 0.552 0.490 0.106- 108 1.00 18 1.61 80 0.585 0.580 0.438- 19 1.62 22 1.62 81 0.823 0.697 0.251- 23 1.62 27 1.63 82 0.834 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 0.582 0.655- 24 1.62 31 1.66 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.419 0.598 0.678- 10 1.64 31 1.81 95 0.554 0.350 0.694- 30 1.62 31 1.65 96 0.542 0.269 0.583- 110 0.98 30 1.65 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 0.172 0.646 0.628- 114 0.97 10 1.64 100 0.673 0.496 0.764- 115 0.98 31 1.70 101 0.443 0.622 0.773- 116 0.95 117 1.05 102 0.100 0.113 0.107- 32 1.00 103 0.197 0.299 0.073- 36 0.97 104 0.093 0.613 0.110- 48 1.00 105 0.207 0.790 0.071- 52 0.97 106 0.590 0.085 0.108- 63 1.00 107 0.686 0.265 0.072- 67 0.97 108 0.590 0.585 0.109- 79 1.00 109 0.692 0.763 0.071- 83 0.97 110 0.615 0.228 0.560- 96 0.98 111 0.081 0.014 0.619- 45 0.98 112 0.769 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 0.769 0.528 0.766- 100 0.98 116 0.499 0.616 0.807- 101 0.95 117 0.405 0.647 0.732- 101 1.05 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 0.303104800 0.088033230 0.608917230 0.097837850 0.396884080 0.149675610 0.090833690 0.381338180 0.462566510 0.348877110 0.370226080 0.228628800 0.344341900 0.349014120 0.537345380 0.126263950 0.630565070 0.381973250 0.377020630 0.623635060 0.306661370 0.329636220 0.593135310 0.618338680 0.110924510 0.895398760 0.146582620 0.085695800 0.875370290 0.463563250 0.357028540 0.871129810 0.228494140 0.343388960 0.838756050 0.539001880 0.622203930 0.172576020 0.386729050 0.866874770 0.098288940 0.308200490 0.812706050 0.121901660 0.616897050 0.594074430 0.368386390 0.148537670 0.597427490 0.424065810 0.460984870 0.844310140 0.346934370 0.229486500 0.835962950 0.353191320 0.535962650 0.629582630 0.678201850 0.385145050 0.873272220 0.604005720 0.305074550 0.813477110 0.655703320 0.651464920 0.601381020 0.868912000 0.147600060 0.587447680 0.924258020 0.463225340 0.854407730 0.849685990 0.226434890 0.838911830 0.855826080 0.544816160 0.965067470 0.387509070 0.650720000 0.541866150 0.220483050 0.651003100 0.569565140 0.515842110 0.706718140 0.068880470 0.016597420 0.103352750 0.078795040 0.030116140 0.438489050 0.298766660 0.242137380 0.268415090 0.302347140 0.187573010 0.552219870 0.151710360 0.270056660 0.107601940 0.153480100 0.277950270 0.414990090 0.415466680 0.490956790 0.267892510 0.357773970 0.438968940 0.595764610 0.462478430 0.310303500 0.184092420 0.445737650 0.376314110 0.480661710 0.220011690 0.436887430 0.194407420 0.196019790 0.406592820 0.513948300 0.264636230 0.071637870 0.356300840 0.150661160 0.071871290 0.637238320 0.011309780 0.146078830 0.336132900 0.896174490 0.230845410 0.658342120 0.048084850 0.521716000 0.109715960 0.068196260 0.528471950 0.431273550 0.305619540 0.743536570 0.268238630 0.378214100 0.687918300 0.563977600 0.163098530 0.763997970 0.106660480 0.141341520 0.779670260 0.412131620 0.419051070 0.993628100 0.268306190 0.374722860 0.943880610 0.591369480 0.473896150 0.810783380 0.185600020 0.437137360 0.871621810 0.483644420 0.230817350 0.936363140 0.192178080 0.184628240 0.864715850 0.519639990 0.274380060 0.578750610 0.358428320 0.026026410 0.643688400 0.326992240 0.923326590 0.539306880 0.679005670 0.555269620 0.989196100 0.104521440 0.572846940 0.081643320 0.441507980 0.814734990 0.196299270 0.256496980 0.784026620 0.200474000 0.555978010 0.647796590 0.238209030 0.108284560 0.656113790 0.326076100 0.410219240 0.876381810 0.446273250 0.283566260 0.920169010 0.428871550 0.585938880 0.972420920 0.330706880 0.185903040 0.943760340 0.327880310 0.487133410 0.713569880 0.406696550 0.194557140 0.703654370 0.436203310 0.514509850 0.756106810 0.098888730 0.359836870 0.666257200 0.100188160 0.651312880 0.505562790 0.187344010 0.337930610 0.394238990 0.148428780 0.662363000 0.551502030 0.490389150 0.105728730 0.585170850 0.580413760 0.438077880 0.823459700 0.697077910 0.251438030 0.834104300 0.717801240 0.585977460 0.651912480 0.737256710 0.107520710 0.645745510 0.832111690 0.410940420 0.886870190 0.946000990 0.281582690 0.886334350 0.978536070 0.593596970 0.982408670 0.836009010 0.182875660 0.933956330 0.829988440 0.486017190 0.724076780 0.910925840 0.191642820 0.691011350 0.907223920 0.519263470 0.773522520 0.623413830 0.359786520 0.665168130 0.581559010 0.655045490 0.517488120 0.682834440 0.334225970 0.418517970 0.598144110 0.677987870 0.554372900 0.350188440 0.693612810 0.541552140 0.268939380 0.583424310 0.829220380 0.778822790 0.698666820 0.121267010 0.365814250 0.673015740 0.171900330 0.645852430 0.627658080 0.673193770 0.496292150 0.764436420 0.443025210 0.621969850 0.773314620 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 0.614704630 0.227786230 0.560104250 0.080869530 0.014465880 0.618965870 0.768554760 0.857340460 0.694930200 0.148605310 0.269167840 0.674578620 0.118159370 0.613849940 0.660135760 0.768523430 0.527623550 0.765999880 0.498708610 0.615523540 0.806509910 0.405489680 0.647123560 0.732418730 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 0.30310480 0.08803323 0.60891723 0.09783785 0.39688408 0.14967561 0.09083369 0.38133818 0.46256651 0.34887711 0.37022608 0.22862880 0.34434190 0.34901412 0.53734538 0.12626395 0.63056507 0.38197325 0.37702063 0.62363506 0.30666137 0.32963622 0.59313531 0.61833868 0.11092451 0.89539876 0.14658262 0.08569580 0.87537029 0.46356325 0.35702854 0.87112981 0.22849414 0.34338896 0.83875605 0.53900188 0.62220393 0.17257602 0.38672905 0.86687477 0.09828894 0.30820049 0.81270605 0.12190166 0.61689705 0.59407443 0.36838639 0.14853767 0.59742749 0.42406581 0.46098487 0.84431014 0.34693437 0.22948650 0.83596295 0.35319132 0.53596265 0.62958263 0.67820185 0.38514505 0.87327222 0.60400572 0.30507455 0.81347711 0.65570332 0.65146492 0.60138102 0.86891200 0.14760006 0.58744768 0.92425802 0.46322534 0.85440773 0.84968599 0.22643489 0.83891183 0.85582608 0.54481616 0.96506747 0.38750907 0.65072000 0.54186615 0.22048305 0.65100310 0.56956514 0.51584211 0.70671814 0.06888047 0.01659742 0.10335275 0.07879504 0.03011614 0.43848905 0.29876666 0.24213738 0.26841509 0.30234714 0.18757301 0.55221987 0.15171036 0.27005666 0.10760194 0.15348010 0.27795027 0.41499009 0.41546668 0.49095679 0.26789251 0.35777397 0.43896894 0.59576461 0.46247843 0.31030350 0.18409242 0.44573765 0.37631411 0.48066171 0.22001169 0.43688743 0.19440742 0.19601979 0.40659282 0.51394830 0.26463623 0.07163787 0.35630084 0.15066116 0.07187129 0.63723832 0.01130978 0.14607883 0.33613290 0.89617449 0.23084541 0.65834212 0.04808485 0.52171600 0.10971596 0.06819626 0.52847195 0.43127355 0.30561954 0.74353657 0.26823863 0.37821410 0.68791830 0.56397760 0.16309853 0.76399797 0.10666048 0.14134152 0.77967026 0.41213162 0.41905107 0.99362810 0.26830619 0.37472286 0.94388061 0.59136948 0.47389615 0.81078338 0.18560002 0.43713736 0.87162181 0.48364442 0.23081735 0.93636314 0.19217808 0.18462824 0.86471585 0.51963999 0.27438006 0.57875061 0.35842832 0.02602641 0.64368840 0.32699224 0.92332659 0.53930688 0.67900567 0.55526962 0.98919610 0.10452144 0.57284694 0.08164332 0.44150798 0.81473499 0.19629927 0.25649698 0.78402662 0.20047400 0.55597801 0.64779659 0.23820903 0.10828456 0.65611379 0.32607610 0.41021924 0.87638181 0.44627325 0.28356626 0.92016901 0.42887155 0.58593888 0.97242092 0.33070688 0.18590304 0.94376034 0.32788031 0.48713341 0.71356988 0.40669655 0.19455714 0.70365437 0.43620331 0.51450985 0.75610681 0.09888873 0.35983687 0.66625720 0.10018816 0.65131288 0.50556279 0.18734401 0.33793061 0.39423899 0.14842878 0.66236300 0.55150203 0.49038915 0.10572873 0.58517085 0.58041376 0.43807788 0.82345970 0.69707791 0.25143803 0.83410430 0.71780124 0.58597746 0.65191248 0.73725671 0.10752071 0.64574551 0.83211169 0.41094042 0.88687019 0.94600099 0.28158269 0.88633435 0.97853607 0.59359697 0.98240867 0.83600901 0.18287566 0.93395633 0.82998844 0.48601719 0.72407678 0.91092584 0.19164282 0.69101135 0.90722392 0.51926347 0.77352252 0.62341383 0.35978652 0.66516813 0.58155901 0.65504549 0.51748812 0.68283444 0.33422597 0.41851797 0.59814411 0.67798787 0.55437290 0.35018844 0.69361281 0.54155214 0.26893938 0.58342431 0.82922038 0.77882279 0.69866682 0.12126701 0.36581425 0.67301574 0.17190033 0.64585243 0.62765808 0.67319377 0.49629215 0.76443642 0.44302521 0.62196985 0.77331462 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 0.61470463 0.22778623 0.56010425 0.08086953 0.01446588 0.61896587 0.76855476 0.85734046 0.69493020 0.14860531 0.26916784 0.67457862 0.11815937 0.61384994 0.66013576 0.76852343 0.52762355 0.76599988 0.49870861 0.61552354 0.80650991 0.40548968 0.64712356 0.73241873 position of ions in cartesian coordinates (Angst): 1.22250913 1.26131072 9.04343871 3.61638795 1.20185624 7.19583206 2.95355016 0.85782396 14.26551801 0.95336332 3.86736548 3.50655229 0.88511254 3.71588125 10.83686017 3.39957020 3.60760140 5.35624237 3.35537766 3.40090527 12.58875561 1.23035633 6.14442782 8.94874707 3.67380967 6.07689959 7.18436444 3.21208081 5.77970026 14.48624073 1.08088392 8.72505205 3.43409071 0.83504730 8.52988822 10.86021148 3.47900034 8.48856763 5.35308759 3.34609191 8.17310735 12.62756356 6.06295420 1.68163596 9.06016443 8.44710516 0.95775888 7.22042246 7.91926782 1.18784878 14.45246668 5.78885135 3.58967487 3.47989300 5.82152464 4.13223295 10.79980602 8.22722818 3.38063952 5.37633629 8.14589049 3.44160924 12.55636146 6.13485461 6.60861585 9.02305498 8.50944396 5.88562502 7.14718893 7.92678127 6.38938298 15.26231168 5.86004910 8.46695658 3.45792697 5.72427818 9.00626591 10.85229503 8.32562233 8.27961219 5.30484414 8.17462532 8.33944319 12.76377866 9.40392625 3.77601238 15.24485993 5.28011716 2.14845739 15.25149231 5.55002499 5.02653059 16.55676643 0.67119334 0.16173057 2.42131515 0.76780408 0.29346131 10.27278115 2.91127794 2.35946411 6.28834284 2.94616728 1.82777143 12.93723040 1.47831430 2.63151851 2.52086382 1.49555921 2.70843637 9.72225503 4.04844028 4.78404007 6.27610000 3.48626405 4.27745382 13.95738264 4.50653782 3.02369660 4.31285831 4.34341030 3.66692511 11.26078873 2.14386431 4.25717092 4.55451483 1.91007956 3.96197055 12.04061631 2.57870011 0.69806233 8.34730206 1.46809055 0.70033685 14.92901544 0.11020612 1.42343886 7.87481402 8.73261101 2.24943155 15.42342852 0.46855417 5.08376765 2.57039040 0.66452618 5.14959979 10.10373872 2.97805460 7.24525827 6.28420879 3.68543922 6.70329605 13.21268674 1.58928427 7.44464070 2.49880759 1.37727700 7.59735651 9.65528771 4.08336772 9.68223017 6.28579156 3.65141946 9.19747471 13.85441494 4.61779573 7.90053271 4.34817788 4.25960632 8.49336184 11.33066671 2.24915812 9.12422207 4.50228656 1.79907665 8.42606795 12.17395940 2.67364711 5.63953114 8.39714398 0.25360967 6.27230575 7.66066956 8.99718976 5.25517882 15.90752755 5.41072486 9.63904334 2.44869485 5.58200389 0.79555864 10.34350767 7.93903846 1.91280290 6.00912917 7.63980627 1.95348281 13.02527491 6.31233727 2.32118502 2.53685602 6.39338273 3.17738986 9.61048508 8.53974480 4.34862936 6.64329960 8.96642129 4.17906162 13.72718858 9.47558062 3.22251366 4.35527693 9.19630276 3.19497066 11.41240565 6.95325325 3.96298133 4.55802242 6.85663335 4.25050464 12.05377212 7.36774671 0.96360343 8.43014304 6.49222336 0.97626549 15.25874973 4.92636561 1.82553998 7.91693019 3.84159088 1.44633753 15.51762841 5.37401226 4.77850880 2.47697885 5.70209202 5.65573741 10.26314839 8.02405482 6.79255022 5.89060971 8.12777921 6.99448498 13.72809242 6.35244382 7.18406530 2.51896079 6.29235089 8.10836258 9.62738066 8.64194693 9.21813637 6.59682915 8.63672553 9.53516860 13.90659986 9.57290445 8.14633932 4.28435244 9.10076935 8.08767296 11.38625520 7.05563585 8.87635288 4.48974666 6.73343572 8.84028019 12.16513841 7.53745096 6.07474385 8.42896346 6.48161111 5.66689709 15.34619613 5.04256984 6.65375729 7.83013907 4.07817303 5.82850761 15.88368286 5.40198694 3.41234822 16.24973896 5.27705735 2.62063138 13.66827804 8.08018873 7.58909849 16.36814269 1.18166455 3.56461111 15.76719739 1.67505182 6.29339275 14.70457265 6.55981552 4.83602952 17.90897183 4.31697941 6.06067325 18.11696746 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 5.98987862 2.21962192 13.12194314 0.78801858 0.14096016 14.50093433 7.48904352 8.35419979 16.28060235 1.44805769 2.62285757 15.80381204 1.15138271 5.98155025 15.46544934 7.48873823 5.14133271 17.94560007 4.85957628 5.99785834 18.89465609 3.95122120 6.30577905 17.15887163 -------------------------------------------------------------------------------------------------------- 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 426140. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12074. 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 1359 (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) : 0.4236257E+04 (-0.2385914E+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 = 46081.01119976 -Hartree energ DENC = -76193.54019474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.01906453 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01054916 eigenvalues EBANDS = -1924.30328747 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.25724765 eV energy without entropy = 4236.24669849 energy(sigma->0) = 4236.25373126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3351 total energy-change (2. order) :-0.4661145E+04 (-0.4565613E+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 = 46081.01119976 -Hartree energ DENC = -76193.54019474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.01906453 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01293610 eigenvalues EBANDS = -6585.45037380 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.88745174 eV energy without entropy = -424.90038784 energy(sigma->0) = -424.89176378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5162288E+03 (-0.5139261E+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 = 46081.01119976 -Hartree energ DENC = -76193.54019474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.01906453 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01342048 eigenvalues EBANDS = -7101.67966562 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -941.11625919 eV energy without entropy = -941.12967967 energy(sigma->0) = -941.12073268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1242360E+02 (-0.1237601E+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 = 46081.01119976 -Hartree energ DENC = -76193.54019474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.01906453 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01347722 eigenvalues EBANDS = -7114.10331795 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.53985478 eV energy without entropy = -953.55333199 energy(sigma->0) = -953.54434718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4090796E+00 (-0.4085136E+00) number of electron 560.0000024 magnetization augmentation part 51.9197193 magnetization Broyden mixing: rms(total) = 0.81041E+01 rms(broyden)= 0.80985E+01 rms(prec ) = 0.84168E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.01119976 -Hartree energ DENC = -76193.54019474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.01906453 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01342443 eigenvalues EBANDS = -7114.51234475 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.94893437 eV energy without entropy = -953.96235879 energy(sigma->0) = -953.95340917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1081288E+03 (-0.4706869E+02) number of electron 560.0000026 magnetization augmentation part 42.2659983 magnetization Broyden mixing: rms(total) = 0.37486E+01 rms(broyden)= 0.37463E+01 rms(prec ) = 0.37813E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1318 1.1318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.01119976 -Hartree energ DENC = -77506.91351674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.82235680 PAW double counting = 45778.52510111 -45381.91004337 entropy T*S EENTRO = 0.01164717 eigenvalues EBANDS = -5753.08401221 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.82009648 eV energy without entropy = -845.83174365 energy(sigma->0) = -845.82397887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4255966E+00 (-0.1449927E+01) number of electron 560.0000027 magnetization augmentation part 41.5827965 magnetization Broyden mixing: rms(total) = 0.14547E+01 rms(broyden)= 0.14545E+01 rms(prec ) = 0.14831E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2736 1.2736 1.2736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.01119976 -Hartree energ DENC = -77721.32964102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.79610275 PAW double counting = 65230.89560159 -64833.96542647 entropy T*S EENTRO = 0.01161805 eigenvalues EBANDS = -5549.53112553 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.39449987 eV energy without entropy = -845.40611792 energy(sigma->0) = -845.39837255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3392779E+00 (-0.9607560E-01) number of electron 560.0000026 magnetization augmentation part 41.7963842 magnetization Broyden mixing: rms(total) = 0.59745E+00 rms(broyden)= 0.59743E+00 rms(prec ) = 0.61530E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5583 1.0856 1.0856 2.5038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.01119976 -Hartree energ DENC = -77825.62346715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.67708704 PAW double counting = 75063.02475192 -74666.15380967 entropy T*S EENTRO = 0.01225879 eigenvalues EBANDS = -5448.72041369 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.05522200 eV energy without entropy = -845.06748080 energy(sigma->0) = -845.05930827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.6343643E-01 (-0.4272590E-01) number of electron 560.0000026 magnetization augmentation part 41.7201587 magnetization Broyden mixing: rms(total) = 0.85752E-01 rms(broyden)= 0.85706E-01 rms(prec ) = 0.98378E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4918 2.5170 1.0343 1.0343 1.3815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.01119976 -Hartree energ DENC = -77960.82592123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.59239705 PAW double counting = 82892.05101002 -82495.76682860 entropy T*S EENTRO = 0.01381942 eigenvalues EBANDS = -5318.78463299 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.99178557 eV energy without entropy = -845.00560499 energy(sigma->0) = -844.99639205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.3670025E-02 (-0.6817455E-02) number of electron 560.0000027 magnetization augmentation part 41.6812101 magnetization Broyden mixing: rms(total) = 0.58064E-01 rms(broyden)= 0.58032E-01 rms(prec ) = 0.68954E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3843 2.5549 1.6337 1.0210 1.0210 0.6907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.01119976 -Hartree energ DENC = -77987.75602765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.11567422 PAW double counting = 82449.92526677 -82053.60151129 entropy T*S EENTRO = 0.01608760 eigenvalues EBANDS = -5292.41597595 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.98811555 eV energy without entropy = -845.00420314 energy(sigma->0) = -844.99347808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.6799167E-02 (-0.7139453E-03) number of electron 560.0000027 magnetization augmentation part 41.6938576 magnetization Broyden mixing: rms(total) = 0.34949E-01 rms(broyden)= 0.34917E-01 rms(prec ) = 0.47514E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4239 2.5331 1.9796 1.0049 1.0049 1.0104 1.0104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.01119976 -Hartree energ DENC = -78002.95430237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.25151158 PAW double counting = 82247.94390510 -81851.53702259 entropy T*S EENTRO = 0.02058165 eigenvalues EBANDS = -5277.43436052 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.98131638 eV energy without entropy = -845.00189803 energy(sigma->0) = -844.98817693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 4218 total energy-change (2. order) : 0.1159776E-01 (-0.1037540E-02) number of electron 560.0000027 magnetization augmentation part 41.6954964 magnetization Broyden mixing: rms(total) = 0.18364E-01 rms(broyden)= 0.18309E-01 rms(prec ) = 0.31313E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4733 2.7780 2.5129 1.1032 1.1032 0.8350 0.9905 0.9905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.01119976 -Hartree energ DENC = -78022.78735465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.37404333 PAW double counting = 82000.07055672 -81603.60971110 entropy T*S EENTRO = 0.03013723 eigenvalues EBANDS = -5257.77576090 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.96971862 eV energy without entropy = -844.99985585 energy(sigma->0) = -844.97976436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3714 total energy-change (2. order) :-0.4630938E-02 (-0.9639074E-03) number of electron 560.0000024 magnetization augmentation part 41.6966035 magnetization Broyden mixing: rms(total) = 0.81561E-01 rms(broyden)= 0.81117E-01 rms(prec ) = 0.91619E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2635 2.5914 2.5914 1.0737 1.0737 0.9460 0.9460 0.4429 0.4429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.01119976 -Hartree energ DENC = -78044.33541849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.49190978 PAW double counting = 81855.65545940 -81459.14327622 entropy T*S EENTRO = 0.03610036 eigenvalues EBANDS = -5236.40749515 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.97434956 eV energy without entropy = -845.01044992 energy(sigma->0) = -844.98638301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.8542477E-02 (-0.5706806E-03) number of electron 560.0000025 magnetization augmentation part 41.6958244 magnetization Broyden mixing: rms(total) = 0.37476E-01 rms(broyden)= 0.37351E-01 rms(prec ) = 0.43014E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1796 2.6100 2.6100 1.0802 1.0802 0.9518 0.9518 0.4826 0.4247 0.4247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.01119976 -Hartree energ DENC = -78041.20145283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.48632643 PAW double counting = 81850.29547453 -81453.78888488 entropy T*S EENTRO = 0.03326288 eigenvalues EBANDS = -5239.51890396 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.96580708 eV energy without entropy = -844.99906996 energy(sigma->0) = -844.97689471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) :-0.5095435E-03 (-0.2783200E-03) number of electron 560.0000026 magnetization augmentation part 41.6957455 magnetization Broyden mixing: rms(total) = 0.15304E-01 rms(broyden)= 0.15066E-01 rms(prec ) = 0.21379E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2504 3.0155 2.5276 1.3070 1.0985 0.9743 0.9530 0.9530 0.6254 0.5247 0.5247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.01119976 -Hartree energ DENC = -78043.76427667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.49867778 PAW double counting = 81861.78194397 -81465.27173074 entropy T*S EENTRO = 0.03360151 eigenvalues EBANDS = -5236.97290323 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.96631662 eV energy without entropy = -844.99991814 energy(sigma->0) = -844.97751713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) :-0.2100339E-02 (-0.1672593E-03) number of electron 560.0000025 magnetization augmentation part 41.6966248 magnetization Broyden mixing: rms(total) = 0.26122E-01 rms(broyden)= 0.26051E-01 rms(prec ) = 0.31550E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1642 2.9756 2.5343 1.3196 1.0942 0.9614 0.9445 0.9445 0.6090 0.5450 0.5450 0.3331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.01119976 -Hartree energ DENC = -78056.10087521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.53483577 PAW double counting = 81913.15296792 -81516.62686273 entropy T*S EENTRO = 0.04199498 eigenvalues EBANDS = -5224.69884844 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.96841696 eV energy without entropy = -845.01041194 energy(sigma->0) = -844.98241529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.4366663E-03 (-0.1424339E-03) number of electron 560.0000026 magnetization augmentation part 41.6970407 magnetization Broyden mixing: rms(total) = 0.17614E-01 rms(broyden)= 0.17590E-01 rms(prec ) = 0.23532E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0716 2.9760 2.5343 1.3175 1.0955 0.9616 0.9465 0.9465 0.6008 0.5399 0.5399 0.3694 0.0315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.01119976 -Hartree energ DENC = -78056.54096069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.53533300 PAW double counting = 81923.86075882 -81527.33665568 entropy T*S EENTRO = 0.04464757 eigenvalues EBANDS = -5224.25947407 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.96798030 eV energy without entropy = -845.01262786 energy(sigma->0) = -844.98286282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1968471E-03 (-0.2473941E-04) number of electron 560.0000026 magnetization augmentation part 41.6973744 magnetization Broyden mixing: rms(total) = 0.14205E-01 rms(broyden)= 0.14193E-01 rms(prec ) = 0.19996E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1626 3.0754 2.5234 0.9615 1.4427 1.1147 1.1147 1.0749 0.9740 0.7644 0.7644 0.4663 0.4663 0.3714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.01119976 -Hartree energ DENC = -78056.64661663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.53404856 PAW double counting = 81922.50173379 -81525.97693991 entropy T*S EENTRO = 0.04323863 eigenvalues EBANDS = -5224.15201234 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.96817714 eV energy without entropy = -845.01141577 energy(sigma->0) = -844.98259002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 4020 total energy-change (2. order) :-0.2156041E-02 (-0.1017802E-03) number of electron 560.0000027 magnetization augmentation part 41.6982651 magnetization Broyden mixing: rms(total) = 0.22335E-01 rms(broyden)= 0.22181E-01 rms(prec ) = 0.26033E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2445 3.5097 1.3354 2.4815 2.3547 1.0066 1.0066 1.0659 1.0659 0.8603 0.8045 0.4684 0.4684 0.4977 0.4977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.01119976 -Hartree energ DENC = -78060.35122570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54235583 PAW double counting = 81936.66506514 -81540.13921834 entropy T*S EENTRO = 0.03634055 eigenvalues EBANDS = -5220.45202142 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.97033318 eV energy without entropy = -845.00667373 energy(sigma->0) = -844.98244670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.3498247E-02 (-0.9751024E-04) number of electron 560.0000026 magnetization augmentation part 41.6974448 magnetization Broyden mixing: rms(total) = 0.13080E-01 rms(broyden)= 0.13000E-01 rms(prec ) = 0.14618E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2388 3.5821 1.4768 2.5706 2.2884 1.0400 1.0400 1.0940 1.0940 1.0217 0.7571 0.6432 0.6432 0.4653 0.4653 0.4008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.01119976 -Hartree energ DENC = -78069.47387235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56955387 PAW double counting = 81971.49486910 -81574.97574832 entropy T*S EENTRO = 0.03215117 eigenvalues EBANDS = -5211.34915567 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.97383143 eV energy without entropy = -845.00598261 energy(sigma->0) = -844.98454849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3903 total energy-change (2. order) :-0.1552232E-02 (-0.1143746E-03) number of electron 560.0000026 magnetization augmentation part 41.6961999 magnetization Broyden mixing: rms(total) = 0.11965E-01 rms(broyden)= 0.11952E-01 rms(prec ) = 0.13332E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1989 3.5843 1.5324 2.5609 2.2015 1.0076 1.0076 1.0826 1.0826 1.0323 0.7412 0.7412 0.7484 0.4650 0.4650 0.4647 0.4647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.01119976 -Hartree energ DENC = -78071.36408167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57842023 PAW double counting = 81960.05535552 -81563.54203401 entropy T*S EENTRO = 0.02856953 eigenvalues EBANDS = -5209.45998402 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.97538366 eV energy without entropy = -845.00395319 energy(sigma->0) = -844.98490684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3606 total energy-change (2. order) :-0.7760543E-03 (-0.1299728E-03) number of electron 560.0000026 magnetization augmentation part 41.6958205 magnetization Broyden mixing: rms(total) = 0.97994E-02 rms(broyden)= 0.97937E-02 rms(prec ) = 0.11371E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2655 3.7915 1.6347 2.5397 2.4122 1.2859 1.2859 1.0107 1.0107 1.0764 1.0764 0.9407 0.7723 0.6513 0.6513 0.4662 0.4662 0.4407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.01119976 -Hartree energ DENC = -78071.87830072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57818189 PAW double counting = 81953.07713286 -81556.56381570 entropy T*S EENTRO = 0.02727267 eigenvalues EBANDS = -5208.94500147 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.97615972 eV energy without entropy = -845.00343239 energy(sigma->0) = -844.98525061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 4362 total energy-change (2. order) :-0.1965119E-02 (-0.5138384E-04) number of electron 560.0000026 magnetization augmentation part 41.6959728 magnetization Broyden mixing: rms(total) = 0.12722E-01 rms(broyden)= 0.12688E-01 rms(prec ) = 0.15105E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3799 3.9404 1.7464 2.3961 2.3961 2.5115 2.5115 1.0366 1.0366 1.0742 1.0742 0.4661 0.4661 0.7070 0.7070 0.8943 0.8013 0.6239 0.4493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.01119976 -Hartree energ DENC = -78074.22253157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57880401 PAW double counting = 81965.01723607 -81568.50455028 entropy T*S EENTRO = 0.02608302 eigenvalues EBANDS = -5206.60153684 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.97812484 eV energy without entropy = -845.00420785 energy(sigma->0) = -844.98681917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 4497 total energy-change (2. order) :-0.3941903E-02 (-0.2046983E-03) number of electron 560.0000026 magnetization augmentation part 41.6963994 magnetization Broyden mixing: rms(total) = 0.18096E-01 rms(broyden)= 0.18092E-01 rms(prec ) = 0.21331E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3184 4.0899 1.6883 2.5154 2.5154 2.1298 2.1298 1.0346 1.0346 1.0733 1.0733 0.4661 0.4661 0.9116 0.7289 0.7289 0.7910 0.6650 0.4489 0.5584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.01119976 -Hartree energ DENC = -78076.28736913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57546734 PAW double counting = 81961.48343796 -81564.97112839 entropy T*S EENTRO = 0.02496292 eigenvalues EBANDS = -5204.53580818 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.98206674 eV energy without entropy = -845.00702966 energy(sigma->0) = -844.99038771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 3462 total energy-change (2. order) : 0.2063622E-02 (-0.1627298E-03) number of electron 560.0000026 magnetization augmentation part 41.6963259 magnetization Broyden mixing: rms(total) = 0.15665E-01 rms(broyden)= 0.15663E-01 rms(prec ) = 0.18157E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2838 4.1220 1.6307 2.5228 2.4957 2.1366 2.1366 0.9636 1.0387 1.0387 1.0727 1.0727 0.9123 0.7256 0.7256 0.4661 0.4661 0.7991 0.6547 0.4486 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.01119976 -Hartree energ DENC = -78075.85110621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57890511 PAW double counting = 81970.26865599 -81573.75454919 entropy T*S EENTRO = 0.02550328 eigenvalues EBANDS = -5204.97578286 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.98000312 eV energy without entropy = -845.00550640 energy(sigma->0) = -844.98850421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 4533 total energy-change (2. order) : 0.1056795E-02 (-0.1717782E-03) number of electron 560.0000026 magnetization augmentation part 41.6954936 magnetization Broyden mixing: rms(total) = 0.90652E-02 rms(broyden)= 0.90607E-02 rms(prec ) = 0.10767E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4148 5.5566 2.0289 2.0289 2.8107 2.5045 1.8022 1.8022 1.0250 1.0250 1.0824 1.0824 1.0243 0.4661 0.4661 0.8373 0.8373 0.7207 0.7207 0.7198 0.7198 0.4494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.01119976 -Hartree energ DENC = -78075.38114817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58374838 PAW double counting = 81973.72885218 -81577.21404428 entropy T*S EENTRO = 0.02666229 eigenvalues EBANDS = -5205.45138747 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.97894632 eV energy without entropy = -845.00560861 energy(sigma->0) = -844.98783375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 4434 total energy-change (2. order) : 0.2091705E-03 (-0.1979897E-03) number of electron 560.0000026 magnetization augmentation part 41.6942283 magnetization Broyden mixing: rms(total) = 0.81913E-02 rms(broyden)= 0.81222E-02 rms(prec ) = 0.94456E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3895 5.7799 2.1302 2.1302 2.8393 2.4565 1.5612 1.5612 1.4991 1.0111 1.0111 1.0386 1.0386 0.7813 0.7813 0.4660 0.4660 0.7524 0.7524 0.7590 0.7365 0.5660 0.4500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.01119976 -Hartree energ DENC = -78075.58882094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58884422 PAW double counting = 81985.65763537 -81589.14350483 entropy T*S EENTRO = 0.03154779 eigenvalues EBANDS = -5205.25280953 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.97873715 eV energy without entropy = -845.01028495 energy(sigma->0) = -844.98925308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 3291 total energy-change (2. order) : 0.3059595E-03 (-0.2661310E-03) number of electron 560.0000026 magnetization augmentation part 41.6937766 magnetization Broyden mixing: rms(total) = 0.11384E-01 rms(broyden)= 0.11354E-01 rms(prec ) = 0.13305E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3408 5.7585 2.1025 2.1025 2.8423 2.4542 1.5811 1.5811 1.4902 1.0184 1.0184 1.0404 1.0404 0.8112 0.8112 0.4661 0.4661 0.7586 0.7586 0.7509 0.7509 0.6120 0.4498 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.01119976 -Hartree energ DENC = -78075.38521647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58773987 PAW double counting = 81979.94036722 -81583.42657589 entropy T*S EENTRO = 0.03641733 eigenvalues EBANDS = -5205.45953401 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.97843119 eV energy without entropy = -845.01484853 energy(sigma->0) = -844.99057030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.1728588E-03 (-0.1229500E-03) number of electron 560.0000026 magnetization augmentation part 41.6935632 magnetization Broyden mixing: rms(total) = 0.10912E-01 rms(broyden)= 0.10910E-01 rms(prec ) = 0.12645E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2888 5.7570 2.0999 2.0999 2.8435 2.4522 1.5802 1.5802 1.5097 1.0275 1.0275 1.0430 1.0430 0.8008 0.8008 0.4661 0.4661 0.7569 0.7569 0.7650 0.7397 0.6008 0.4499 0.1328 0.1328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.01119976 -Hartree energ DENC = -78075.44929758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58786760 PAW double counting = 81980.11684434 -81583.60310460 entropy T*S EENTRO = 0.03563084 eigenvalues EBANDS = -5205.39491540 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.97860405 eV energy without entropy = -845.01423489 energy(sigma->0) = -844.99048100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 2517 total energy-change (2. order) :-0.2618333E-05 (-0.2906991E-05) number of electron 560.0000026 magnetization augmentation part 41.6935632 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.01119976 -Hartree energ DENC = -78075.45277974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58795174 PAW double counting = 81979.97579098 -81583.46206515 entropy T*S EENTRO = 0.03561153 eigenvalues EBANDS = -5205.39148679 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.97860667 eV energy without entropy = -845.01421820 energy(sigma->0) = -844.99047718 -------------------------------------------------------------------------------------------------------- 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 -90.1475 2 -90.1976 3 -90.0010 4 -89.9582 5 -89.8710 6 -90.1728 7 -90.1721 8 -90.0467 9 -90.1460 10 -89.9752 11 -89.9329 12 -90.2567 13 -90.1605 14 -90.0962 15 -90.3048 16 -90.1773 17 -90.9941 18 -89.9752 19 -90.2009 20 -90.1423 21 -90.2476 22 -90.1012 23 -90.0765 24 -90.4328 25 -89.9556 26 -90.4019 27 -90.1375 28 -91.0490 29 -90.6217 30 -90.4333 31 -90.8795 32 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-802.87523 -796.66721 -783.34899 -10.30932 -3.77967 -0.06140 augment 336.34650 332.23913 329.60593 0.15910 1.46065 1.70054 Kinetic 10539.39595 10474.80602 10428.41702 1.26308 21.66352 24.06477 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.9583842 -27.0855223 -43.6538851 10.1431934 1.8717048 -0.6998749 in kB -15.0951009 -19.5081209 -31.4413457 7.3055502 1.3480797 -0.5040791 external PRESSURE = -22.0148558 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 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-.769E+01 -.240E+01 -.555E+00 -.676E-01 -.211E-01 -.459E-02 -.330E+02 -.100E+02 -.185E+03 0.386E+02 0.982E+01 0.193E+03 -.503E+01 0.859E+00 -.729E+01 0.710E-02 -.124E-01 -.382E-01 0.489E+02 -.552E+02 -.116E+03 -.511E+02 0.571E+02 0.112E+03 0.206E+01 -.138E+01 0.378E+01 0.195E-01 -.145E-01 0.233E-01 ----------------------------------------------------------------------------------------------- -.110E+03 -.777E+02 0.542E+02 0.163E-12 0.178E-12 -.149E-11 0.110E+03 0.779E+02 -.582E+02 0.120E+00 -.107E+00 0.405E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.22251 1.26131 9.04344 0.009847 0.115891 0.176037 3.61639 1.20186 7.19583 -0.072433 -0.051562 0.018028 2.95355 0.85782 14.26552 -0.026667 0.173328 -0.171403 0.95336 3.86737 3.50655 -0.017628 -0.021491 0.069500 0.88511 3.71588 10.83686 0.110572 0.459471 -0.326353 3.39957 3.60760 5.35624 -0.010033 0.009231 0.005239 3.35538 3.40091 12.58876 -0.269512 -0.371284 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-0.040827 -0.045115 0.11021 1.42344 7.87481 -0.062928 0.017050 -0.071050 8.73261 2.24943 15.42343 -0.028269 0.022175 -0.002618 0.46855 5.08377 2.57039 -0.000460 -0.000020 -0.010793 0.66453 5.14960 10.10374 -0.259007 0.181844 -0.475959 2.97805 7.24526 6.28421 -0.016173 0.070167 -0.049374 3.68544 6.70330 13.21269 0.154990 0.063976 0.074257 1.58928 7.44464 2.49881 0.010950 -0.023833 -0.020893 1.37728 7.59736 9.65529 -0.029718 0.112778 0.011577 4.08337 9.68223 6.28579 0.021905 -0.051775 -0.021769 3.65142 9.19747 13.85441 -0.003231 -0.041101 -0.010541 4.61780 7.90053 4.34818 0.035250 0.001913 -0.018128 4.25961 8.49336 11.33067 0.258156 0.017965 -0.224796 2.24916 9.12422 4.50229 -0.041087 0.025622 -0.017123 1.79908 8.42607 12.17396 -0.032623 -0.080074 -0.057786 2.67365 5.63953 8.39714 0.078391 0.026795 -0.106225 0.25361 6.27231 7.66067 -0.031920 0.062653 -0.111609 8.99719 5.25518 15.90753 -0.066336 -0.154742 -0.033860 5.41072 9.63904 2.44869 0.008329 -0.008469 -0.026287 5.58200 0.79556 10.34351 0.086920 -0.051169 0.213911 7.93904 1.91280 6.00913 -0.032122 0.046231 -0.003901 7.63981 1.95348 13.02527 -0.020232 -0.005177 0.031136 6.31234 2.32119 2.53686 -0.015165 0.009039 -0.023019 6.39338 3.17739 9.61049 0.082462 -0.071515 0.153246 8.53974 4.34863 6.64330 -0.016408 -0.109332 -0.077594 8.96642 4.17906 13.72719 0.017399 0.025664 -0.008931 9.47558 3.22251 4.35528 0.076276 -0.025193 -0.045327 9.19630 3.19497 11.41241 1.144024 -0.319243 -1.821441 6.95325 3.96298 4.55802 -0.070164 0.016636 -0.033462 6.85663 4.25050 12.05377 -0.033421 0.019120 -0.036967 7.36775 0.96360 8.43014 -0.073143 0.019641 0.041359 6.49222 0.97627 15.25875 0.038857 0.265641 0.115468 4.92637 1.82554 7.91693 0.052002 0.010716 0.043948 3.84159 1.44634 15.51763 -0.130391 -0.016503 0.054038 5.37401 4.77851 2.47698 -0.007984 0.011638 -0.051979 5.70209 5.65574 10.26315 -0.177837 0.086443 -0.366369 8.02405 6.79255 5.89061 -0.036931 0.057872 -0.036822 8.12778 6.99448 13.72809 -0.024480 0.116684 -0.144577 6.35244 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-0.964698 0.97890 1.10553 2.51757 0.000411 -0.028247 -0.005198 1.91994 2.91559 1.70414 0.007395 -0.014013 0.006971 0.90863 5.97807 2.57133 0.005936 -0.000838 0.001366 2.02044 7.69333 1.66475 -0.000916 -0.008769 0.022927 5.74587 0.83143 2.53578 0.003535 -0.019402 -0.019432 6.68857 2.58671 1.68167 0.004554 -0.009750 0.009815 5.74850 5.70069 2.54215 0.014050 0.011350 0.001419 6.74205 7.43679 1.66582 0.010181 -0.014910 0.018497 5.98988 2.21962 13.12194 -0.039240 -0.030778 0.059655 0.78802 0.14096 14.50093 0.042856 0.046326 0.025449 7.48904 8.35420 16.28060 -0.002439 0.052193 -0.001189 1.44806 2.62286 15.80381 -0.004338 -0.027412 -0.024711 1.15138 5.98155 15.46545 0.058640 0.003313 0.056762 7.48874 5.14133 17.94560 -0.378020 0.065535 -0.372935 4.85958 5.99786 18.89466 0.566304 0.618160 0.481211 3.95122 6.30578 17.15887 -0.084486 0.480418 0.142270 ----------------------------------------------------------------------------------- total drift: 0.075318 0.055897 0.093962 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -844.9786066696 eV energy without entropy= -845.0142181984 energy(sigma->0) = -844.99047718 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.630 0.981 0.498 2.109 4 0.627 0.983 0.503 2.113 5 0.623 0.994 0.528 2.144 6 0.619 0.975 0.509 2.103 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 0.624 0.973 0.495 2.092 11 0.627 0.983 0.505 2.115 12 0.620 0.981 0.516 2.117 13 0.619 0.975 0.509 2.102 14 0.624 0.988 0.518 2.130 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.945 0.470 2.034 18 0.629 0.983 0.501 2.112 19 0.623 0.987 0.519 2.128 20 0.617 0.981 0.520 2.118 21 0.637 1.034 0.560 2.230 22 0.619 0.989 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.620 0.945 0.470 2.035 25 0.629 0.983 0.501 2.112 26 0.615 0.965 0.501 2.082 27 0.617 0.981 0.518 2.116 28 0.600 0.892 0.433 1.925 29 0.623 0.954 0.472 2.048 30 0.623 0.965 0.487 2.075 31 0.592 0.852 0.406 1.850 32 1.238 2.974 0.009 4.222 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 35 1.236 2.973 0.006 4.215 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.240 38 1.233 2.996 0.005 4.233 39 1.236 3.006 0.006 4.247 40 1.235 2.990 0.006 4.230 41 1.235 2.976 0.005 4.215 42 1.234 2.991 0.005 4.230 43 1.236 3.004 0.006 4.247 44 1.235 2.991 0.006 4.232 45 1.239 2.969 0.010 4.218 46 1.230 3.005 0.005 4.240 47 1.236 2.959 0.006 4.200 48 1.239 2.973 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.236 2.989 0.006 4.230 52 1.238 2.971 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.989 0.007 4.236 56 1.235 2.991 0.006 4.231 57 1.232 3.002 0.005 4.239 58 1.234 2.992 0.005 4.231 59 1.233 2.993 0.005 4.232 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.240 62 1.241 2.946 0.006 4.193 63 1.239 2.972 0.009 4.220 64 1.235 2.992 0.006 4.232 65 1.234 2.997 0.006 4.237 66 1.242 2.990 0.007 4.239 67 1.238 2.972 0.010 4.220 68 1.236 2.988 0.006 4.230 69 1.233 3.001 0.005 4.239 70 1.241 2.998 0.007 4.246 71 1.230 3.006 0.005 4.240 72 1.233 3.023 0.006 4.262 73 1.232 2.996 0.005 4.233 74 1.238 2.998 0.006 4.242 75 1.232 3.004 0.005 4.241 76 1.241 2.945 0.006 4.192 77 1.231 3.005 0.005 4.241 78 1.243 2.974 0.007 4.224 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.241 81 1.235 2.994 0.006 4.235 82 1.229 2.968 0.004 4.201 83 1.238 2.972 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.946 0.005 4.185 87 1.229 3.010 0.004 4.243 88 1.238 2.959 0.006 4.203 89 1.233 2.995 0.005 4.233 90 1.229 2.979 0.004 4.213 91 1.231 3.007 0.005 4.244 92 1.240 2.982 0.006 4.228 93 1.231 3.007 0.005 4.242 94 1.237 2.961 0.005 4.203 95 1.229 2.993 0.005 4.226 96 1.244 2.984 0.010 4.238 97 1.244 2.957 0.011 4.211 98 1.245 2.959 0.011 4.215 99 1.244 2.960 0.010 4.214 100 1.242 2.934 0.009 4.185 101 1.222 2.986 0.008 4.216 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.147 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 0.150 0.006 0.000 0.156 115 0.150 0.006 0.000 0.156 116 0.151 0.007 0.000 0.158 117 0.115 0.006 0.000 0.122 -------------------------------------------------- tot 108.02 239.18 16.01 363.20 total amount of memory used by VASP MPI-rank0 426140. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12074. 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): 1078.693 User time (sec): 854.157 System time (sec): 224.536 Elapsed time (sec): 1079.067 Maximum memory used (kb): 948248. Average memory used (kb): N/A Minor page faults: 324575 Major page faults: 0 Voluntary context switches: 25056