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 08:58:31 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 0.089 0.609- 55 1.62 45 1.63 35 1.63 78 1.63 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 0.343 0.347 0.537- 39 1.63 43 1.64 35 1.65 41 1.67 8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.332 0.591 0.617- 39 1.61 99 1.63 51 1.64 94 1.66 11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63 13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.344 0.839 0.539- 51 1.62 57 1.62 55 1.62 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 0.812 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.597 0.424 0.461- 41 1.62 80 1.62 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 1.58 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 0.815 0.657 0.652- 92 1.61 97 1.64 82 1.66 62 1.68 25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.839 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.72 29 0.964 0.387 0.651- 98 1.63 70 1.63 62 1.66 47 1.67 30 0.540 0.221 0.650- 95 1.60 78 1.62 96 1.65 76 1.67 31 0.567 0.516 0.706- 95 1.66 100 1.68 92 1.69 94 1.73 101 2.12 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 0.553- 3 1.63 7 1.65 36 0.152 0.270 0.108- 103 0.97 4 1.67 37 0.153 0.278 0.415- 1 1.62 5 1.62 38 0.415 0.491 0.268- 9 1.62 6 1.63 39 0.358 0.436 0.595- 10 1.61 7 1.63 40 0.462 0.310 0.184- 6 1.63 18 1.63 41 0.446 0.376 0.481- 19 1.62 7 1.67 42 0.220 0.437 0.194- 6 1.63 4 1.63 43 0.196 0.407 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 1.67 48 0.048 0.522 0.110- 104 1.00 4 1.61 49 0.068 0.528 0.431- 5 1.63 8 1.63 50 0.306 0.744 0.268- 9 1.63 13 1.63 51 0.381 0.689 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 1.62 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 0.863 0.519- 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 0.922 0.538 0.679- 29 1.66 24 1.68 63 0.555 0.989 0.105- 106 1.00 25 1.61 64 0.573 0.082 0.442- 26 1.62 15 1.63 65 0.815 0.196 0.256- 16 1.62 20 1.62 66 0.784 0.201 0.556- 21 1.64 17 1.64 67 0.648 0.238 0.108- 107 0.97 18 1.67 68 0.656 0.326 0.410- 15 1.63 19 1.63 69 0.876 0.446 0.284- 23 1.62 20 1.62 70 0.921 0.429 0.586- 21 1.61 29 1.63 71 0.972 0.331 0.186- 20 1.62 4 1.62 72 0.944 0.328 0.487- 21 1.58 5 1.63 73 0.714 0.407 0.195- 20 1.62 18 1.63 74 0.704 0.436 0.514- 21 1.60 19 1.63 75 0.756 0.099 0.360- 15 1.62 16 1.62 76 0.666 0.105 0.652- 17 1.65 30 1.67 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.393 0.148 0.662- 30 1.62 3 1.63 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 1.65 24 1.66 83 0.652 0.737 0.108- 109 0.97 25 1.66 84 0.646 0.832 0.411- 26 1.62 22 1.62 85 0.887 0.946 0.282- 16 1.62 27 1.63 86 0.885 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 0.667 0.585 0.655- 24 1.61 31 1.69 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.424 0.592 0.677- 10 1.66 31 1.73 95 0.549 0.350 0.693- 30 1.60 31 1.66 96 0.541 0.270 0.583- 110 0.98 30 1.65 97 0.830 0.780 0.699- 112 0.97 24 1.64 98 0.121 0.366 0.673- 113 0.98 29 1.63 99 0.177 0.647 0.630- 114 0.97 10 1.63 100 0.666 0.506 0.765- 115 0.97 31 1.68 101 0.444 0.598 0.773- 116 0.99 117 1.09 31 2.12 102 0.100 0.113 0.107- 32 1.00 103 0.197 0.299 0.073- 36 0.97 104 0.093 0.613 0.110- 48 1.00 105 0.207 0.790 0.071- 52 0.97 106 0.590 0.085 0.108- 63 1.00 107 0.686 0.265 0.072- 67 0.97 108 0.590 0.585 0.109- 79 1.00 109 0.692 0.763 0.071- 83 0.97 110 0.614 0.227 0.560- 96 0.98 111 0.081 0.015 0.619- 45 0.98 112 0.769 0.858 0.695- 97 0.97 113 0.148 0.269 0.674- 98 0.98 114 0.119 0.614 0.661- 99 0.97 115 0.762 0.530 0.763- 100 0.97 116 0.501 0.628 0.806- 101 0.99 117 0.409 0.650 0.734- 101 1.09 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 0.303261320 0.088611470 0.608918690 0.097837850 0.396884080 0.149675610 0.090833690 0.381338180 0.462566510 0.348877110 0.370226080 0.228628800 0.343204520 0.346696660 0.536573930 0.126263950 0.630565070 0.381973250 0.377020630 0.623635060 0.306661370 0.331572090 0.590510160 0.617398810 0.110924510 0.895398760 0.146582620 0.085695800 0.875370290 0.463563250 0.357028540 0.871129810 0.228494140 0.343766230 0.839183900 0.539274890 0.622203930 0.172576020 0.386729050 0.866874770 0.098288940 0.308200490 0.811730120 0.122926400 0.617194360 0.594074430 0.368386390 0.148537670 0.597427490 0.424065810 0.460984870 0.844310140 0.346934370 0.229486500 0.835868050 0.353301710 0.536094470 0.629582630 0.678201850 0.385145050 0.873272220 0.604005720 0.305074550 0.815488400 0.656853150 0.651604470 0.601381020 0.868912000 0.147600060 0.587447680 0.924258020 0.463225340 0.854407730 0.849685990 0.226434890 0.838855740 0.855738330 0.545098580 0.964379260 0.387240680 0.650873320 0.540064540 0.221355330 0.650284880 0.567173070 0.515601880 0.706448660 0.068880470 0.016597420 0.103352750 0.078795040 0.030116140 0.438489050 0.298766660 0.242137380 0.268415090 0.302208170 0.187530700 0.552615920 0.151710360 0.270056660 0.107601940 0.153480100 0.277950270 0.414990090 0.415466680 0.490956790 0.267892510 0.357852090 0.436136370 0.595117510 0.462478430 0.310303500 0.184092420 0.445737650 0.376314110 0.480661710 0.220011690 0.436887430 0.194407420 0.196131200 0.406775070 0.513654480 0.264636230 0.071637870 0.356300840 0.151195220 0.071668340 0.636909940 0.011309780 0.146078830 0.336132900 0.895878720 0.231310320 0.658450940 0.048084850 0.521716000 0.109715960 0.068196260 0.528471950 0.431273550 0.305619540 0.743536570 0.268238630 0.381044280 0.689052980 0.564499310 0.163098530 0.763997970 0.106660480 0.141341520 0.779670260 0.412131620 0.419051070 0.993628100 0.268306190 0.374531090 0.944424890 0.591415550 0.473896150 0.810783380 0.185600020 0.437137360 0.871621810 0.483644420 0.230817350 0.936363140 0.192178080 0.184950660 0.863317650 0.519493050 0.274380060 0.578750610 0.358428320 0.026026410 0.643688400 0.326992240 0.921688750 0.537795820 0.679027290 0.555269620 0.989196100 0.104521440 0.572846940 0.081643320 0.441507980 0.814734990 0.196299270 0.256496980 0.783937700 0.200680360 0.556105360 0.647796590 0.238209030 0.108284560 0.656113790 0.326076100 0.410219240 0.876381810 0.446273250 0.283566260 0.920582330 0.429221150 0.585898070 0.972420920 0.330706880 0.185903040 0.943760340 0.327880310 0.487133410 0.713569880 0.406696550 0.194557140 0.703781620 0.436346890 0.514403790 0.756106810 0.098888730 0.359836870 0.666212870 0.104830320 0.652045170 0.505562790 0.187344010 0.337930610 0.393134670 0.148260640 0.662347300 0.551502030 0.490389150 0.105728730 0.585170850 0.580413760 0.438077880 0.823459700 0.697077910 0.251438030 0.834237990 0.718189440 0.585787360 0.651912480 0.737256710 0.107520710 0.645745510 0.832111690 0.410940420 0.886870190 0.946000990 0.281582690 0.884703190 0.979115730 0.594003490 0.982408670 0.836009010 0.182875660 0.933956330 0.829988440 0.486017190 0.724076780 0.910925840 0.191642820 0.691147070 0.906985240 0.519225360 0.773522520 0.623413830 0.359786520 0.666531440 0.584811300 0.654891040 0.517488120 0.682834440 0.334225970 0.424276000 0.592304760 0.676617940 0.549251110 0.349545470 0.693067040 0.541077490 0.270174960 0.582830180 0.829813460 0.779608840 0.699196950 0.121070280 0.366217600 0.673018870 0.176595600 0.646939480 0.629847570 0.666398460 0.505758850 0.764881170 0.444014950 0.597919430 0.772706250 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 0.614230600 0.227037230 0.560339650 0.080818580 0.014683700 0.619003410 0.768840320 0.857822190 0.694915180 0.148475880 0.269461240 0.674435250 0.119158350 0.613509430 0.660925680 0.762317690 0.530021370 0.762677260 0.500645450 0.627531740 0.805591770 0.409379660 0.650419940 0.734424300 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 0.30326132 0.08861147 0.60891869 0.09783785 0.39688408 0.14967561 0.09083369 0.38133818 0.46256651 0.34887711 0.37022608 0.22862880 0.34320452 0.34669666 0.53657393 0.12626395 0.63056507 0.38197325 0.37702063 0.62363506 0.30666137 0.33157209 0.59051016 0.61739881 0.11092451 0.89539876 0.14658262 0.08569580 0.87537029 0.46356325 0.35702854 0.87112981 0.22849414 0.34376623 0.83918390 0.53927489 0.62220393 0.17257602 0.38672905 0.86687477 0.09828894 0.30820049 0.81173012 0.12292640 0.61719436 0.59407443 0.36838639 0.14853767 0.59742749 0.42406581 0.46098487 0.84431014 0.34693437 0.22948650 0.83586805 0.35330171 0.53609447 0.62958263 0.67820185 0.38514505 0.87327222 0.60400572 0.30507455 0.81548840 0.65685315 0.65160447 0.60138102 0.86891200 0.14760006 0.58744768 0.92425802 0.46322534 0.85440773 0.84968599 0.22643489 0.83885574 0.85573833 0.54509858 0.96437926 0.38724068 0.65087332 0.54006454 0.22135533 0.65028488 0.56717307 0.51560188 0.70644866 0.06888047 0.01659742 0.10335275 0.07879504 0.03011614 0.43848905 0.29876666 0.24213738 0.26841509 0.30220817 0.18753070 0.55261592 0.15171036 0.27005666 0.10760194 0.15348010 0.27795027 0.41499009 0.41546668 0.49095679 0.26789251 0.35785209 0.43613637 0.59511751 0.46247843 0.31030350 0.18409242 0.44573765 0.37631411 0.48066171 0.22001169 0.43688743 0.19440742 0.19613120 0.40677507 0.51365448 0.26463623 0.07163787 0.35630084 0.15119522 0.07166834 0.63690994 0.01130978 0.14607883 0.33613290 0.89587872 0.23131032 0.65845094 0.04808485 0.52171600 0.10971596 0.06819626 0.52847195 0.43127355 0.30561954 0.74353657 0.26823863 0.38104428 0.68905298 0.56449931 0.16309853 0.76399797 0.10666048 0.14134152 0.77967026 0.41213162 0.41905107 0.99362810 0.26830619 0.37453109 0.94442489 0.59141555 0.47389615 0.81078338 0.18560002 0.43713736 0.87162181 0.48364442 0.23081735 0.93636314 0.19217808 0.18495066 0.86331765 0.51949305 0.27438006 0.57875061 0.35842832 0.02602641 0.64368840 0.32699224 0.92168875 0.53779582 0.67902729 0.55526962 0.98919610 0.10452144 0.57284694 0.08164332 0.44150798 0.81473499 0.19629927 0.25649698 0.78393770 0.20068036 0.55610536 0.64779659 0.23820903 0.10828456 0.65611379 0.32607610 0.41021924 0.87638181 0.44627325 0.28356626 0.92058233 0.42922115 0.58589807 0.97242092 0.33070688 0.18590304 0.94376034 0.32788031 0.48713341 0.71356988 0.40669655 0.19455714 0.70378162 0.43634689 0.51440379 0.75610681 0.09888873 0.35983687 0.66621287 0.10483032 0.65204517 0.50556279 0.18734401 0.33793061 0.39313467 0.14826064 0.66234730 0.55150203 0.49038915 0.10572873 0.58517085 0.58041376 0.43807788 0.82345970 0.69707791 0.25143803 0.83423799 0.71818944 0.58578736 0.65191248 0.73725671 0.10752071 0.64574551 0.83211169 0.41094042 0.88687019 0.94600099 0.28158269 0.88470319 0.97911573 0.59400349 0.98240867 0.83600901 0.18287566 0.93395633 0.82998844 0.48601719 0.72407678 0.91092584 0.19164282 0.69114707 0.90698524 0.51922536 0.77352252 0.62341383 0.35978652 0.66653144 0.58481130 0.65489104 0.51748812 0.68283444 0.33422597 0.42427600 0.59230476 0.67661794 0.54925111 0.34954547 0.69306704 0.54107749 0.27017496 0.58283018 0.82981346 0.77960884 0.69919695 0.12107028 0.36621760 0.67301887 0.17659560 0.64693948 0.62984757 0.66639846 0.50575885 0.76488117 0.44401495 0.59791943 0.77270625 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 0.61423060 0.22703723 0.56033965 0.08081858 0.01468370 0.61900341 0.76884032 0.85782219 0.69491518 0.14847588 0.26946124 0.67443525 0.11915835 0.61350943 0.66092568 0.76231769 0.53002137 0.76267726 0.50064545 0.62753174 0.80559177 0.40937966 0.65041994 0.73442430 position of ions in cartesian coordinates (Angst): 1.22250913 1.26131072 9.04343871 3.61638795 1.20185624 7.19583206 2.95507535 0.86345852 14.26555222 0.95336332 3.86736548 3.50655229 0.88511254 3.71588125 10.83686017 3.39957020 3.60760140 5.35624237 3.34429467 3.37832320 12.57068233 1.23035633 6.14442782 8.94874707 3.67380967 6.07689959 7.18436444 3.23094455 5.75411996 14.46422175 1.08088392 8.72505205 3.43409071 0.83504730 8.52988822 10.86021148 3.47900034 8.48856763 5.35308759 3.34976815 8.17727646 12.63395955 6.06295420 1.68163596 9.06016443 8.44710516 0.95775888 7.22042246 7.90975804 1.19783418 14.45943196 5.78885135 3.58967487 3.47989300 5.82152464 4.13223295 10.79980602 8.22722818 3.38063952 5.37633629 8.14496576 3.44268492 12.55944969 6.13485461 6.60861585 9.02305498 8.50944396 5.88562502 7.14718893 7.94637993 6.40058729 15.26558101 5.86004910 8.46695658 3.45792697 5.72427818 9.00626591 10.85229503 8.32562233 8.27961219 5.30484414 8.17407876 8.33858812 12.77039510 9.39722011 3.77339710 15.24845186 5.26256170 2.15695717 15.23466608 5.52671589 5.02418971 16.55045314 0.67119334 0.16173057 2.42131515 0.76780408 0.29346131 10.27278115 2.91127794 2.35946411 6.28834284 2.94481312 1.82735915 12.94650894 1.47831430 2.63151851 2.52086382 1.49555921 2.70843637 9.72225503 4.04844028 4.78404007 6.27610000 3.48702528 4.24985235 13.94222259 4.50653782 3.02369660 4.31285831 4.34341030 3.66692511 11.26078873 2.14386431 4.25717092 4.55451483 1.91116517 3.96374645 12.03373279 2.57870011 0.69806233 8.34730206 1.47329461 0.69835924 14.92132226 0.11020612 1.42343886 7.87481402 8.72972893 2.25396178 15.42597792 0.46855417 5.08376765 2.57039040 0.66452618 5.14959979 10.10373872 2.97805460 7.24525827 6.28420879 3.71301740 6.71435273 13.22490919 1.58928427 7.44464070 2.49880759 1.37727700 7.59735651 9.65528771 4.08336772 9.68223017 6.28579156 3.64955079 9.20277834 13.85549425 4.61779573 7.90053271 4.34817788 4.25960632 8.49336184 11.33066671 2.24915812 9.12422207 4.50228656 1.80221842 8.41244344 12.17051694 2.67364711 5.63953114 8.39714398 0.25360967 6.27230575 7.66066956 8.98123012 5.24045456 15.90803406 5.41072486 9.63904334 2.44869485 5.58200389 0.79555864 10.34350767 7.93903846 1.91280290 6.00912917 7.63893981 1.95549365 13.02825842 6.31233727 2.32118502 2.53685602 6.39338273 3.17738986 9.61048508 8.53974480 4.34862936 6.64329960 8.97044881 4.18246824 13.72623250 9.47558062 3.22251366 4.35527693 9.19630276 3.19497066 11.41240565 6.95325325 3.96298133 4.55802242 6.85787332 4.25190373 12.05128738 7.36774671 0.96360343 8.43014304 6.49179139 1.02150018 15.27590559 4.92636561 1.82553998 7.91693019 3.83083003 1.44469912 15.51726059 5.37401226 4.77850880 2.47697885 5.70209202 5.65573741 10.26314839 8.02405482 6.79255022 5.89060971 8.12908193 6.99826772 13.72363882 6.35244382 7.18406530 2.51896079 6.29235089 8.10836258 9.62738066 8.64194693 9.21813637 6.59682915 8.62083099 9.54081699 13.91612368 9.57290445 8.14633932 4.28435244 9.10076935 8.08767296 11.38625520 7.05563585 8.87635288 4.48974666 6.73475822 8.83795441 12.16424558 7.53745096 6.07474385 8.42896346 6.49489564 5.69858845 15.34257772 5.04256984 6.65375729 7.83013907 4.13428111 5.77160712 15.85158858 5.35207858 3.40608291 16.23695283 5.27243221 2.63267127 13.65435895 8.08596789 7.59675801 16.38056240 1.17974755 3.56854148 15.76727072 1.72080404 6.30398531 14.75586732 6.49359984 4.92827608 17.91939129 4.32662376 5.82631826 18.10271476 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 5.98525952 2.21232342 13.12745801 0.78752211 0.14308267 14.50181381 7.49182611 8.35889392 16.28025046 1.44679649 2.62571655 15.80045322 1.16111709 5.97823221 15.48395533 7.42826751 5.16469784 17.86775879 4.87844947 6.11487008 18.87314620 3.98912641 6.33790003 17.20585748 -------------------------------------------------------------------------------------------------------- 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 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) : 0.4240434E+04 (-0.2386138E+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 = 46155.80806010 -Hartree energ DENC = -76263.72228577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.30886692 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00391349 eigenvalues EBANDS = -1925.02420165 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4240.43426950 eV energy without entropy = 4240.43035602 energy(sigma->0) = 4240.43296501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3351 total energy-change (2. order) :-0.4665453E+04 (-0.4570054E+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 = 46155.80806010 -Hartree energ DENC = -76263.72228577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.30886692 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01342676 eigenvalues EBANDS = -6590.48682506 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.01884064 eV energy without entropy = -425.03226740 energy(sigma->0) = -425.02331623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5167304E+03 (-0.5144387E+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 = 46155.80806010 -Hartree energ DENC = -76263.72228577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.30886692 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01162701 eigenvalues EBANDS = -7107.21539855 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -941.74921388 eV energy without entropy = -941.76084089 energy(sigma->0) = -941.75308955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.1241182E+02 (-0.1236485E+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 = 46155.80806010 -Hartree energ DENC = -76263.72228577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.30886692 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01162217 eigenvalues EBANDS = -7119.62721686 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.16103703 eV energy without entropy = -954.17265920 energy(sigma->0) = -954.16491108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4092001E+00 (-0.4086554E+00) number of electron 560.0000088 magnetization augmentation part 51.9022267 magnetization Broyden mixing: rms(total) = 0.81165E+01 rms(broyden)= 0.81109E+01 rms(prec ) = 0.84285E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -76263.72228577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.30886692 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01162102 eigenvalues EBANDS = -7120.03641584 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.57023715 eV energy without entropy = -954.58185818 energy(sigma->0) = -954.57411083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.1080534E+03 (-0.4699730E+02) number of electron 560.0000077 magnetization augmentation part 42.2658591 magnetization Broyden mixing: rms(total) = 0.37507E+01 rms(broyden)= 0.37484E+01 rms(prec ) = 0.37838E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1345 1.1345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -77578.40228796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.07483959 PAW double counting = 45860.19991390 -45463.57323426 entropy T*S EENTRO = 0.01160354 eigenvalues EBANDS = -5757.35291465 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51684875 eV energy without entropy = -846.52845228 energy(sigma->0) = -846.52071659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4773138E+00 (-0.1452476E+01) number of electron 560.0000076 magnetization augmentation part 41.5767891 magnetization Broyden mixing: rms(total) = 0.14561E+01 rms(broyden)= 0.14559E+01 rms(prec ) = 0.14846E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2775 1.2775 1.2775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -77796.38342970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.18196348 PAW double counting = 65433.81728036 -65036.88827196 entropy T*S EENTRO = 0.01162322 eigenvalues EBANDS = -5550.30393143 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.03953493 eV energy without entropy = -846.05115815 energy(sigma->0) = -846.04340934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3598594E+00 (-0.9745928E-01) number of electron 560.0000076 magnetization augmentation part 41.7914600 magnetization Broyden mixing: rms(total) = 0.59395E+00 rms(broyden)= 0.59394E+00 rms(prec ) = 0.61207E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5588 1.0862 1.0862 2.5040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -77902.84106153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.10230580 PAW double counting = 75377.14000365 -74980.25783554 entropy T*S EENTRO = 0.01198420 eigenvalues EBANDS = -5447.36030318 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.67967550 eV energy without entropy = -845.69165970 energy(sigma->0) = -845.68367023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.7568853E-01 (-0.4286375E-01) number of electron 560.0000076 magnetization augmentation part 41.7147939 magnetization Broyden mixing: rms(total) = 0.86272E-01 rms(broyden)= 0.86226E-01 rms(prec ) = 0.99438E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4970 2.5186 1.0358 1.0358 1.3977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -78039.67576509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.02607432 PAW double counting = 83223.60299057 -82827.28777428 entropy T*S EENTRO = 0.01236834 eigenvalues EBANDS = -5315.80711193 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.60398697 eV energy without entropy = -845.61635531 energy(sigma->0) = -845.60810975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.5020450E-02 (-0.6944194E-02) number of electron 560.0000076 magnetization augmentation part 41.6749274 magnetization Broyden mixing: rms(total) = 0.57636E-01 rms(broyden)= 0.57605E-01 rms(prec ) = 0.68723E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3931 2.5571 1.6726 1.0259 1.0259 0.6840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -78067.51890857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56206151 PAW double counting = 82771.62972413 -82375.27290217 entropy T*S EENTRO = 0.01264693 eigenvalues EBANDS = -5288.53681945 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.59896652 eV energy without entropy = -845.61161345 energy(sigma->0) = -845.60318216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.6662735E-02 (-0.7222758E-03) number of electron 560.0000076 magnetization augmentation part 41.6875056 magnetization Broyden mixing: rms(total) = 0.31774E-01 rms(broyden)= 0.31770E-01 rms(prec ) = 0.43934E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4761 2.4953 2.2678 1.0306 1.0306 1.0161 1.0161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -78083.01269191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69931344 PAW double counting = 82560.10021062 -82163.65729790 entropy T*S EENTRO = 0.01338321 eigenvalues EBANDS = -5273.26045234 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.59230378 eV energy without entropy = -845.60568699 energy(sigma->0) = -845.59676485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.6697097E-02 (-0.7290462E-03) number of electron 560.0000077 magnetization augmentation part 41.6880798 magnetization Broyden mixing: rms(total) = 0.13578E-01 rms(broyden)= 0.13551E-01 rms(prec ) = 0.25332E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4945 2.8777 2.5063 1.1599 1.1599 0.9528 0.9023 0.9023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -78106.06747144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85518256 PAW double counting = 82245.60802511 -81849.09649902 entropy T*S EENTRO = 0.01620442 eigenvalues EBANDS = -5250.42627941 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.58560669 eV energy without entropy = -845.60181110 energy(sigma->0) = -845.59100816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.2091054E-02 (-0.6582966E-03) number of electron 560.0000077 magnetization augmentation part 41.6943186 magnetization Broyden mixing: rms(total) = 0.23153E-01 rms(broyden)= 0.23029E-01 rms(prec ) = 0.29928E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3401 2.8952 2.5049 1.1610 1.1610 0.9453 0.9149 0.9149 0.2232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -78124.56635839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94121168 PAW double counting = 82167.31288095 -81770.75458037 entropy T*S EENTRO = 0.02478172 eigenvalues EBANDS = -5232.06668233 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.58351563 eV energy without entropy = -845.60829736 energy(sigma->0) = -845.59177621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2820934E-03 (-0.3373739E-03) number of electron 560.0000077 magnetization augmentation part 41.6942006 magnetization Broyden mixing: rms(total) = 0.21863E-01 rms(broyden)= 0.21861E-01 rms(prec ) = 0.28440E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2391 2.9920 2.5183 1.1627 1.1627 0.8950 0.9503 0.9503 0.3454 0.1753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -78124.05025266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94053849 PAW double counting = 82163.80106658 -81767.24212230 entropy T*S EENTRO = 0.02347971 eigenvalues EBANDS = -5232.58173863 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.58379773 eV energy without entropy = -845.60727743 energy(sigma->0) = -845.59162430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.7764935E-04 (-0.3374439E-04) number of electron 560.0000077 magnetization augmentation part 41.6934210 magnetization Broyden mixing: rms(total) = 0.20471E-01 rms(broyden)= 0.20469E-01 rms(prec ) = 0.26578E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3382 3.1990 2.5126 1.7150 1.0502 1.0502 1.0360 1.0360 0.5677 0.6715 0.5444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -78125.79471536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95613455 PAW double counting = 82162.82148199 -81766.25589758 entropy T*S EENTRO = 0.02234765 eigenvalues EBANDS = -5230.85845771 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.58387538 eV energy without entropy = -845.60622302 energy(sigma->0) = -845.59132459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2967 total energy-change (2. order) :-0.6459346E-02 (-0.1210335E-02) number of electron 560.0000077 magnetization augmentation part 41.6899751 magnetization Broyden mixing: rms(total) = 0.33943E-01 rms(broyden)= 0.33915E-01 rms(prec ) = 0.36164E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4622 3.8501 2.5686 2.5686 0.6110 1.1043 1.1043 1.0742 1.0742 0.8222 0.8222 0.4850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -78140.81882640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02087570 PAW double counting = 82384.61175481 -81988.00789740 entropy T*S EENTRO = 0.01742156 eigenvalues EBANDS = -5215.93889409 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.59033472 eV energy without entropy = -845.60775628 energy(sigma->0) = -845.59614191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.4963576E-02 (-0.2481132E-03) number of electron 560.0000077 magnetization augmentation part 41.6868547 magnetization Broyden mixing: rms(total) = 0.44242E-01 rms(broyden)= 0.44237E-01 rms(prec ) = 0.45866E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4728 4.4892 2.6163 2.6163 0.6228 1.1250 1.1250 1.0878 1.0878 0.8182 0.8182 0.7975 0.4695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -78148.75243996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05380097 PAW double counting = 82476.68978536 -82080.08018089 entropy T*S EENTRO = 0.01569635 eigenvalues EBANDS = -5208.04719123 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.59529830 eV energy without entropy = -845.61099465 energy(sigma->0) = -845.60053041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3759 total energy-change (2. order) :-0.2088445E-02 (-0.5619438E-04) number of electron 560.0000077 magnetization augmentation part 41.6863105 magnetization Broyden mixing: rms(total) = 0.45466E-01 rms(broyden)= 0.45464E-01 rms(prec ) = 0.47025E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4444 4.4989 2.6031 2.6031 0.6275 1.1843 1.1843 1.1008 1.1008 0.8755 0.8755 0.8512 0.7842 0.4881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -78149.86374002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05520635 PAW double counting = 82477.74739382 -82081.13457173 entropy T*S EENTRO = 0.01414566 eigenvalues EBANDS = -5206.94105191 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.59738674 eV energy without entropy = -845.61153240 energy(sigma->0) = -845.60210196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 4389 total energy-change (2. order) :-0.2032744E-02 (-0.5626674E-04) number of electron 560.0000077 magnetization augmentation part 41.6861647 magnetization Broyden mixing: rms(total) = 0.47642E-01 rms(broyden)= 0.47640E-01 rms(prec ) = 0.49326E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4439 4.2739 2.5891 2.5891 0.6298 1.5164 1.5164 1.0145 1.0145 1.0923 1.0923 0.8972 0.7949 0.7160 0.4779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -78149.18866355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05070221 PAW double counting = 82466.61899498 -82070.00373935 entropy T*S EENTRO = 0.01275893 eigenvalues EBANDS = -5207.61470379 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.59941949 eV energy without entropy = -845.61217841 energy(sigma->0) = -845.60367246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 4389 total energy-change (2. order) :-0.3014480E-02 (-0.1496039E-03) number of electron 560.0000077 magnetization augmentation part 41.6860550 magnetization Broyden mixing: rms(total) = 0.53545E-01 rms(broyden)= 0.53544E-01 rms(prec ) = 0.55723E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4634 4.3412 1.6088 2.4640 2.4640 0.6318 1.8395 1.1155 1.1155 1.1287 1.1287 1.0304 1.0304 0.7861 0.7861 0.4802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -78147.70484984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04635076 PAW double counting = 82466.34076072 -82069.72007366 entropy T*S EENTRO = 0.01189903 eigenvalues EBANDS = -5209.10175207 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.60243397 eV energy without entropy = -845.61433300 energy(sigma->0) = -845.60640031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3273 total energy-change (2. order) : 0.1632117E-02 (-0.9712083E-04) number of electron 560.0000077 magnetization augmentation part 41.6866308 magnetization Broyden mixing: rms(total) = 0.51200E-01 rms(broyden)= 0.51200E-01 rms(prec ) = 0.53164E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3704 4.3372 1.5170 2.4958 2.4281 1.8699 0.6320 1.1152 1.1152 1.1163 1.1163 1.0243 1.0243 0.7894 0.7894 0.4802 0.0760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -78148.62626623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04303699 PAW double counting = 82444.34459231 -82047.73094181 entropy T*S EENTRO = 0.01228648 eigenvalues EBANDS = -5208.16874069 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.60080185 eV energy without entropy = -845.61308833 energy(sigma->0) = -845.60489734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.4096785E-04 (-0.1904313E-04) number of electron 560.0000077 magnetization augmentation part 41.6865961 magnetization Broyden mixing: rms(total) = 0.50120E-01 rms(broyden)= 0.50120E-01 rms(prec ) = 0.52025E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2719 4.4417 2.5452 2.5452 0.9333 0.6342 1.2678 1.2678 1.2872 1.0534 1.0534 1.0244 0.9993 0.8085 0.8085 0.4800 0.2343 0.2388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -78148.61667504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04302654 PAW double counting = 82444.55408363 -82047.94035312 entropy T*S EENTRO = 0.01228107 eigenvalues EBANDS = -5208.17843698 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.60084282 eV energy without entropy = -845.61312389 energy(sigma->0) = -845.60493651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3606 total energy-change (2. order) :-0.8565152E-03 (-0.1415015E-04) number of electron 560.0000077 magnetization augmentation part 41.6863608 magnetization Broyden mixing: rms(total) = 0.52997E-01 rms(broyden)= 0.52997E-01 rms(prec ) = 0.55065E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3429 4.5852 1.9637 2.5863 2.5863 0.6313 1.7572 1.0398 1.0398 1.2463 1.2463 1.0375 1.0375 0.8830 0.7480 0.7480 0.4807 0.2780 0.2780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -78148.32008067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04487210 PAW double counting = 82454.59578095 -82057.97934170 entropy T*S EENTRO = 0.01206849 eigenvalues EBANDS = -5208.48022960 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.60169933 eV energy without entropy = -845.61376782 energy(sigma->0) = -845.60572216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 4425 total energy-change (2. order) : 0.1978771E-02 (-0.1285257E-03) number of electron 560.0000077 magnetization augmentation part 41.6868514 magnetization Broyden mixing: rms(total) = 0.44840E-01 rms(broyden)= 0.44840E-01 rms(prec ) = 0.46414E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3929 4.7320 2.8914 2.7583 2.4951 0.6311 1.4606 1.4211 1.4211 1.0930 1.0930 1.0350 1.0350 0.8999 0.8999 0.7590 0.7590 0.4804 0.2999 0.2999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -78149.68801039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04221840 PAW double counting = 82435.93692992 -82039.32905643 entropy T*S EENTRO = 0.01283496 eigenvalues EBANDS = -5207.09986811 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.59972056 eV energy without entropy = -845.61255552 energy(sigma->0) = -845.60399888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 3741 total energy-change (2. order) : 0.1511958E-02 (-0.3324041E-03) number of electron 560.0000077 magnetization augmentation part 41.6860267 magnetization Broyden mixing: rms(total) = 0.37389E-01 rms(broyden)= 0.37385E-01 rms(prec ) = 0.38451E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3944 4.6945 3.5279 2.8156 2.4879 1.7144 1.7144 0.6311 1.1403 1.1403 1.1773 1.0400 1.0400 0.9033 0.9033 0.7292 0.7292 0.4801 0.4210 0.2989 0.2989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -78150.90475352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04338036 PAW double counting = 82420.94028431 -82024.33982073 entropy T*S EENTRO = 0.01468063 eigenvalues EBANDS = -5205.87721075 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.59820860 eV energy without entropy = -845.61288923 energy(sigma->0) = -845.60310215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.7249936E-03 (-0.2208150E-03) number of electron 560.0000077 magnetization augmentation part 41.6864102 magnetization Broyden mixing: rms(total) = 0.35239E-01 rms(broyden)= 0.35233E-01 rms(prec ) = 0.36246E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3630 4.7561 3.8674 2.8062 2.5119 1.7285 1.7285 0.6311 1.1468 1.1468 1.1298 1.0454 1.0454 0.8905 0.8905 0.7348 0.7348 0.4804 0.2982 0.2982 0.3765 0.3765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -78151.60321452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04363523 PAW double counting = 82415.30485559 -82018.70705982 entropy T*S EENTRO = 0.01693276 eigenvalues EBANDS = -5205.17786394 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.59748361 eV energy without entropy = -845.61441637 energy(sigma->0) = -845.60312786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 3669 total energy-change (2. order) : 0.8354870E-03 (-0.7604163E-04) number of electron 560.0000077 magnetization augmentation part 41.6864977 magnetization Broyden mixing: rms(total) = 0.37056E-01 rms(broyden)= 0.37044E-01 rms(prec ) = 0.38475E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3030 4.7651 3.8932 2.8065 2.5119 1.7202 1.7202 0.6311 1.1483 1.1483 1.1300 1.0447 1.0447 0.8901 0.8901 0.7401 0.7311 0.4804 0.2981 0.2981 0.3618 0.3618 0.0516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -78152.45660677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04450470 PAW double counting = 82409.68809688 -82013.09415228 entropy T*S EENTRO = 0.02022709 eigenvalues EBANDS = -5204.32394884 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.59664812 eV energy without entropy = -845.61687521 energy(sigma->0) = -845.60339049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 3012 total energy-change (2. order) :-0.6510357E-04 (-0.3516415E-04) number of electron 560.0000077 magnetization augmentation part 41.6864946 magnetization Broyden mixing: rms(total) = 0.34347E-01 rms(broyden)= 0.34347E-01 rms(prec ) = 0.35637E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3022 4.7928 4.0202 2.7941 2.5093 1.6806 1.6806 0.6311 1.1331 1.1331 1.1749 1.0385 1.0385 0.8962 0.8962 0.7388 0.7388 0.4804 0.5559 0.5559 0.4532 0.4135 0.2978 0.2978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -78152.17048120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04405128 PAW double counting = 82408.91618887 -82012.32227755 entropy T*S EENTRO = 0.01929413 eigenvalues EBANDS = -5204.60871986 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.59671323 eV energy without entropy = -845.61600736 energy(sigma->0) = -845.60314460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 4497 total energy-change (2. order) : 0.1328896E-02 (-0.9006002E-04) number of electron 560.0000077 magnetization augmentation part 41.6876813 magnetization Broyden mixing: rms(total) = 0.35604E-01 rms(broyden)= 0.35563E-01 rms(prec ) = 0.38613E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3007 4.0920 4.8960 2.8244 2.5199 0.9783 1.5384 1.5384 0.6310 1.1902 1.1902 1.1924 1.0251 1.0251 0.8648 0.8648 0.8435 0.6482 0.6482 0.6598 0.4808 0.4845 0.4845 0.2976 0.2976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -78153.31058540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03715885 PAW double counting = 82370.14579151 -81973.56807385 entropy T*S EENTRO = 0.02577404 eigenvalues EBANDS = -5203.45068057 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.59538433 eV energy without entropy = -845.62115837 energy(sigma->0) = -845.60397568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 3894 total energy-change (2. order) : 0.2034109E-02 (-0.8866115E-04) number of electron 560.0000078 magnetization augmentation part 41.6878714 magnetization Broyden mixing: rms(total) = 0.39622E-01 rms(broyden)= 0.39577E-01 rms(prec ) = 0.44549E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2776 5.0629 3.6174 2.8755 2.5046 1.5680 0.6310 1.4421 1.4421 1.3622 1.1434 1.1434 1.0224 1.0224 0.8512 0.8512 0.8356 0.6316 0.6316 0.6551 0.5584 0.5584 0.4807 0.4547 0.2976 0.2976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -78154.61554988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03472129 PAW double counting = 82346.82281676 -81950.25641936 entropy T*S EENTRO = 0.03161832 eigenvalues EBANDS = -5202.13576845 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.59335022 eV energy without entropy = -845.62496854 energy(sigma->0) = -845.60388966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) :-0.1424342E-03 (-0.3558314E-04) number of electron 560.0000078 magnetization augmentation part 41.6877803 magnetization Broyden mixing: rms(total) = 0.35309E-01 rms(broyden)= 0.35309E-01 rms(prec ) = 0.39886E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3217 5.2975 3.2174 3.2174 2.9145 2.4755 1.7745 0.6310 1.2808 1.2808 1.1317 1.1317 0.7512 0.7512 1.0249 1.0249 0.8712 0.8712 0.8132 0.5907 0.5907 0.6508 0.4807 0.4971 0.4971 0.2976 0.2976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -78154.73063213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03395895 PAW double counting = 82348.60678548 -81952.03925406 entropy T*S EENTRO = 0.02976667 eigenvalues EBANDS = -5202.01934866 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.59349266 eV energy without entropy = -845.62325932 energy(sigma->0) = -845.60341488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 3912 total energy-change (2. order) :-0.3736318E-02 (-0.7031242E-03) number of electron 560.0000077 magnetization augmentation part 41.6880525 magnetization Broyden mixing: rms(total) = 0.25370E-01 rms(broyden)= 0.25178E-01 rms(prec ) = 0.26851E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3152 5.3730 3.4047 3.4047 2.8661 2.4230 2.0302 0.6310 0.7321 0.7321 1.1213 1.1213 1.2337 1.2337 1.0424 1.0424 0.8611 0.8313 0.8313 0.6852 0.6852 0.5765 0.5765 0.4806 0.4975 0.4975 0.2976 0.2976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -78153.73770673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03149273 PAW double counting = 82358.93273987 -81962.35990230 entropy T*S EENTRO = 0.01816097 eigenvalues EBANDS = -5203.00724460 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.59722897 eV energy without entropy = -845.61538994 energy(sigma->0) = -845.60328263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 3273 total energy-change (2. order) :-0.3742730E-02 (-0.6956945E-03) number of electron 560.0000077 magnetization augmentation part 41.6878093 magnetization Broyden mixing: rms(total) = 0.37282E-01 rms(broyden)= 0.37242E-01 rms(prec ) = 0.39098E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3099 5.3590 3.2046 3.2046 2.8247 2.4046 2.3084 0.6310 1.3330 1.3330 0.6949 0.6949 1.2004 1.2004 1.0049 1.0049 1.0297 1.0297 0.8836 0.7653 0.7653 0.6143 0.6143 0.4807 0.5243 0.4856 0.4856 0.2976 0.2976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -78152.28298080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03017542 PAW double counting = 82355.50964495 -81958.93740956 entropy T*S EENTRO = 0.01355949 eigenvalues EBANDS = -5204.45919230 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.60097170 eV energy without entropy = -845.61453120 energy(sigma->0) = -845.60549154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.2109940E-03 (-0.1552051E-03) number of electron 560.0000077 magnetization augmentation part 41.6880829 magnetization Broyden mixing: rms(total) = 0.31956E-01 rms(broyden)= 0.31953E-01 rms(prec ) = 0.33638E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3546 5.7069 2.9559 2.9559 3.2008 2.6636 2.3407 2.3407 0.6310 1.3666 1.3666 0.7310 0.7310 1.0675 1.0675 1.0695 1.0695 0.9178 0.9178 0.8993 0.8201 0.6014 0.6014 0.6188 0.6188 0.4806 0.4736 0.4736 0.2976 0.2976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -78151.84660171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02622393 PAW double counting = 82336.62696380 -81940.06357321 entropy T*S EENTRO = 0.01347554 eigenvalues EBANDS = -5204.88248015 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.60076071 eV energy without entropy = -845.61423625 energy(sigma->0) = -845.60525256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.3224348E-03 (-0.1011807E-03) number of electron 560.0000077 magnetization augmentation part 41.6882066 magnetization Broyden mixing: rms(total) = 0.21524E-01 rms(broyden)= 0.21522E-01 rms(prec ) = 0.23065E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4098 5.4644 5.4644 2.9488 2.9488 3.0291 2.4466 2.3187 0.6310 1.3186 1.3186 0.7369 0.7369 1.0701 1.0701 1.0108 1.0108 0.9556 0.9556 0.8336 0.8336 0.7063 0.7063 0.6076 0.6076 0.4807 0.5338 0.4765 0.4765 0.2976 0.2976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -78151.28307027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02327156 PAW double counting = 82323.21853600 -81926.66330817 entropy T*S EENTRO = 0.01330535 eigenvalues EBANDS = -5205.43440384 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.60043828 eV energy without entropy = -845.61374362 energy(sigma->0) = -845.60487339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.1623914E-03 (-0.5838645E-04) number of electron 560.0000077 magnetization augmentation part 41.6883767 magnetization Broyden mixing: rms(total) = 0.15006E-01 rms(broyden)= 0.15005E-01 rms(prec ) = 0.16597E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3994 5.7845 5.7845 2.9015 2.9015 3.0021 2.5434 2.0491 0.6310 1.3468 1.3468 0.7368 0.7368 1.0883 1.0883 1.0075 1.0075 0.9460 0.9460 0.8060 0.8060 0.7559 0.7559 0.6085 0.6085 0.2976 0.2976 0.5738 0.5738 0.4806 0.4838 0.4838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -78150.77930308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02066421 PAW double counting = 82306.99824205 -81910.45091845 entropy T*S EENTRO = 0.01333096 eigenvalues EBANDS = -5205.92752266 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.60027588 eV energy without entropy = -845.61360685 energy(sigma->0) = -845.60471954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 4101 total energy-change (2. order) :-0.5458994E-03 (-0.2174434E-04) number of electron 560.0000077 magnetization augmentation part 41.6884335 magnetization Broyden mixing: rms(total) = 0.17766E-01 rms(broyden)= 0.17766E-01 rms(prec ) = 0.19475E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4020 5.6557 5.6557 2.8528 2.8528 2.8896 2.6195 2.1052 0.6310 1.2738 1.2738 1.3595 1.3595 0.7348 0.7348 1.0358 1.0358 1.0081 1.0081 0.9528 0.9528 0.8382 0.8382 0.6062 0.6062 0.2976 0.2976 0.6875 0.6875 0.5763 0.4807 0.4781 0.4781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -78150.28518120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01975207 PAW double counting = 82308.01538131 -81911.46634275 entropy T*S EENTRO = 0.01276830 eigenvalues EBANDS = -5206.42243061 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.60082178 eV energy without entropy = -845.61359008 energy(sigma->0) = -845.60507788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 3930 total energy-change (2. order) :-0.6792520E-03 (-0.4880813E-04) number of electron 560.0000077 magnetization augmentation part 41.6883047 magnetization Broyden mixing: rms(total) = 0.22135E-01 rms(broyden)= 0.22135E-01 rms(prec ) = 0.24064E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4473 6.3765 6.3765 2.8227 2.8227 3.1591 2.6760 2.3805 1.5761 1.5761 0.6310 0.7342 0.7342 1.0393 1.0393 1.1218 1.1218 1.0175 1.0175 0.9628 0.9628 0.8425 0.8425 0.6072 0.6072 0.7520 0.7520 0.2976 0.2976 0.5879 0.5879 0.4806 0.4792 0.4792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -78149.70812186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02074509 PAW double counting = 82317.62214099 -81921.06918568 entropy T*S EENTRO = 0.01233116 eigenvalues EBANDS = -5207.00464184 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.60150104 eV energy without entropy = -845.61383220 energy(sigma->0) = -845.60561142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 3732 total energy-change (2. order) :-0.6347577E-03 (-0.2029351E-04) number of electron 560.0000077 magnetization augmentation part 41.6880611 magnetization Broyden mixing: rms(total) = 0.24445E-01 rms(broyden)= 0.24444E-01 rms(prec ) = 0.26599E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4447 7.0864 6.3367 2.7848 2.7848 3.2032 2.5643 2.4058 1.6536 1.6536 0.6310 0.7343 0.7343 1.0515 1.0515 1.1448 1.1448 0.8597 0.8597 1.0240 1.0240 0.9390 0.9390 0.2976 0.2976 0.6076 0.6076 0.7294 0.7294 0.4807 0.6032 0.6032 0.5935 0.4795 0.4795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -78148.96693703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02133654 PAW double counting = 82324.44224782 -81927.88704811 entropy T*S EENTRO = 0.01205722 eigenvalues EBANDS = -5207.74902333 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.60213579 eV energy without entropy = -845.61419302 energy(sigma->0) = -845.60615487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) :-0.1040628E-02 (-0.6856073E-04) number of electron 560.0000077 magnetization augmentation part 41.6882051 magnetization Broyden mixing: rms(total) = 0.30443E-01 rms(broyden)= 0.30442E-01 rms(prec ) = 0.32931E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4084 7.1713 6.1162 2.7737 2.7737 3.2166 2.5796 2.3837 1.7188 1.7188 0.6310 0.7343 0.7343 1.1493 1.1493 1.0526 1.0526 0.8744 0.8744 1.0198 1.0198 0.9542 0.9542 0.6072 0.6072 0.2976 0.2976 0.7162 0.7162 0.6102 0.6102 0.4807 0.5576 0.4789 0.4789 0.1830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -78148.31957890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02140990 PAW double counting = 82330.58967284 -81934.03183467 entropy T*S EENTRO = 0.01186568 eigenvalues EBANDS = -5208.39994237 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.60317642 eV energy without entropy = -845.61504210 energy(sigma->0) = -845.60713165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2198713E-03 (-0.2891502E-04) number of electron 560.0000077 magnetization augmentation part 41.6880374 magnetization Broyden mixing: rms(total) = 0.32754E-01 rms(broyden)= 0.32754E-01 rms(prec ) = 0.35250E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3735 7.1138 6.0970 2.7680 2.7680 3.2444 2.5932 2.4020 1.7151 1.7151 0.6310 0.7344 0.7344 1.1443 1.1443 1.0451 1.0451 0.9006 0.9006 1.0173 1.0173 0.9519 0.9519 0.6073 0.6073 0.2976 0.2976 0.6980 0.6980 0.5984 0.5984 0.5635 0.4807 0.4786 0.4786 0.2034 0.2034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -78148.23510121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02149110 PAW double counting = 82332.49435333 -81935.93573083 entropy T*S EENTRO = 0.01184371 eigenvalues EBANDS = -5208.48548348 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.60339629 eV energy without entropy = -845.61524000 energy(sigma->0) = -845.60734420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 2031 total energy-change (2. order) :-0.6801402E-04 (-0.7468608E-06) number of electron 560.0000077 magnetization augmentation part 41.6880445 magnetization Broyden mixing: rms(total) = 0.33129E-01 rms(broyden)= 0.33129E-01 rms(prec ) = 0.35646E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3430 7.0868 6.1604 2.7693 2.7693 3.2537 2.5888 2.4081 1.7128 1.7128 0.6310 0.7344 0.7344 1.1424 1.1424 1.0441 1.0441 0.9029 0.9029 1.0195 1.0195 0.9489 0.9489 0.6071 0.6071 0.2976 0.2976 0.1275 0.6953 0.6953 0.5921 0.5921 0.5761 0.4807 0.4790 0.4790 0.2432 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -78148.20869304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02158004 PAW double counting = 82333.23792842 -81936.67902811 entropy T*S EENTRO = 0.01183656 eigenvalues EBANDS = -5208.51231927 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.60346431 eV energy without entropy = -845.61530087 energy(sigma->0) = -845.60740983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 1788 total energy-change (2. order) :-0.6349233E-05 (-0.2123717E-06) number of electron 560.0000077 magnetization augmentation part 41.6880445 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.80806010 -Hartree energ DENC = -78148.19589898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02161158 PAW double counting = 82333.19330509 -81936.63442262 entropy T*S EENTRO = 0.01183499 eigenvalues EBANDS = -5208.52513182 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.60347066 eV energy without entropy = -845.61530565 energy(sigma->0) = -845.60741565 -------------------------------------------------------------------------------------------------------- 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 -90.1990 2 -90.2382 3 -89.9777 4 -89.9922 5 -89.9341 6 -90.2108 7 -90.1898 8 -90.0884 9 -90.1837 10 -89.9013 11 -89.9722 12 -90.2725 13 -90.2008 14 -90.1055 15 -90.3327 16 -90.2169 17 -90.9599 18 -90.0061 19 -90.2204 20 -90.1802 21 -90.2427 22 -90.1232 23 -90.1151 24 -90.2806 25 -89.9918 26 -90.4027 27 -90.1786 28 -91.0172 29 -90.5496 30 -90.2698 31 -90.3957 32 -75.5052 33 -76.1813 34 -76.1186 35 -75.9152 36 -76.5031 37 -76.0091 38 -76.1125 39 -75.6672 40 -76.0748 41 -76.0823 42 -76.0801 43 -75.6432 44 -76.1109 45 -76.1087 46 -76.1193 47 -76.4853 48 -75.5272 49 -75.8995 50 -76.0744 51 -75.9166 52 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-.534E-01 -.760E-01 0.458E+02 -.706E+02 -.116E+03 -.474E+02 0.727E+02 0.114E+03 0.182E+01 -.225E+01 0.381E+01 0.461E-01 -.507E-01 0.787E-01 ----------------------------------------------------------------------------------------------- -.119E+03 -.839E+02 0.761E+02 -.568E-13 -.284E-13 0.256E-11 0.118E+03 0.843E+02 -.791E+02 0.279E+00 -.362E+00 0.303E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.22251 1.26131 9.04344 0.000379 0.082711 0.161101 3.61639 1.20186 7.19583 -0.060043 -0.049928 0.015547 2.95508 0.86346 14.26555 -0.137399 -0.135667 -0.017554 0.95336 3.86737 3.50655 -0.010913 -0.029066 0.062024 0.88511 3.71588 10.83686 -0.124113 0.456293 -0.475215 3.39957 3.60760 5.35624 -0.008299 0.011233 0.003877 3.34429 3.37832 12.57068 0.088948 0.110598 -0.020449 1.23036 6.14443 8.94875 -0.104202 -0.190553 0.301387 3.67381 6.07690 7.18436 -0.017769 0.003377 0.130395 3.23094 5.75412 14.46422 0.144194 0.035197 0.170393 1.08088 8.72505 3.43409 -0.001972 -0.004704 0.049953 0.83505 8.52989 10.86021 0.317715 -0.198724 0.049579 3.47900 8.48857 5.35309 -0.010353 -0.035782 0.015154 3.34977 8.17728 12.63396 0.078348 -0.096043 0.035927 6.06295 1.68164 9.06016 0.030399 -0.034255 -0.113044 8.44711 0.95776 7.22042 0.071018 -0.018140 -0.015799 7.90976 1.19783 14.45943 0.083075 0.044683 0.003842 5.78885 3.58967 3.47989 0.044434 -0.031252 0.073647 5.82152 4.13223 10.79981 -0.258666 0.823752 -0.105459 8.22723 3.38064 5.37634 0.024411 0.042005 0.002103 8.14497 3.44268 12.55945 0.052618 0.048219 0.009744 6.13485 6.60862 9.02305 -0.061395 -0.059083 0.210968 8.50944 5.88563 7.14719 0.060408 0.034354 0.110982 7.94638 6.40059 15.26558 -0.219347 -0.045116 0.088221 5.86005 8.46696 3.45793 0.045229 0.002420 0.093968 5.72428 9.00627 10.85230 0.387266 -0.684728 0.698834 8.32562 8.27961 5.30484 0.004283 0.004967 -0.017295 8.17408 8.33859 12.77040 0.008008 0.096750 -0.047491 9.39722 3.77340 15.24845 0.042336 0.027910 -0.031902 5.26256 2.15696 15.23467 -0.076492 0.194319 0.125308 5.52672 5.02419 16.55045 0.284254 -0.163250 -0.016698 0.67119 0.16173 2.42132 -0.010423 -0.011679 -0.015300 0.76780 0.29346 10.27278 -0.099659 0.019421 -0.085635 2.91128 2.35946 6.28834 0.002202 0.028231 -0.007149 2.94481 1.82736 12.94651 -0.080733 -0.145523 -0.151396 1.47831 2.63152 2.52086 0.008065 0.020936 -0.014983 1.49556 2.70844 9.72226 -0.023215 -0.175034 -0.117160 4.04844 4.78404 6.27610 0.019830 -0.094782 -0.050059 3.48703 4.24985 13.94222 -0.153098 0.017591 -0.139004 4.50654 3.02370 4.31286 0.046250 -0.021242 -0.030577 4.34341 3.66693 11.26079 -0.467426 -0.671548 1.181349 2.14386 4.25717 4.55451 -0.058797 0.024696 -0.021936 1.91117 3.96375 12.03373 -0.004002 -0.006282 -0.038511 2.57870 0.69806 8.34730 0.040732 -0.002210 -0.057066 1.47329 0.69836 14.92132 -0.115996 -0.000565 0.037139 0.11021 1.42344 7.87481 -0.051049 0.020822 -0.064089 8.72973 2.25396 15.42598 0.018796 -0.041079 0.027686 0.46855 5.08377 2.57039 -0.005912 -0.000331 -0.008612 0.66453 5.14960 10.10374 -0.246109 0.164176 -0.473875 2.97805 7.24526 6.28421 -0.016270 0.070469 -0.051260 3.71302 6.71435 13.22491 0.018736 -0.044090 -0.030731 1.58928 7.44464 2.49881 0.006737 -0.020460 -0.011570 1.37728 7.59736 9.65529 -0.034692 0.091165 -0.031754 4.08337 9.68223 6.28579 0.018417 -0.050768 -0.021950 3.64955 9.20278 13.85549 0.047361 -0.005435 -0.027315 4.61780 7.90053 4.34818 0.032877 0.003343 -0.016281 4.25961 8.49336 11.33067 0.237709 0.048156 -0.191532 2.24916 9.12422 4.50229 -0.042520 0.026931 -0.015719 1.80222 8.41244 12.17052 -0.013363 -0.039500 -0.006926 2.67365 5.63953 8.39714 0.069836 0.021059 -0.104766 0.25361 6.27231 7.66067 -0.029719 0.055870 -0.111122 8.98123 5.24045 15.90803 0.173270 0.053628 0.120539 5.41072 9.63904 2.44869 0.003001 -0.011618 -0.026209 5.58200 0.79556 10.34351 0.081588 -0.033793 0.200928 7.93904 1.91280 6.00913 -0.028467 0.045206 -0.003567 7.63894 1.95549 13.02826 -0.036249 0.027080 -0.015115 6.31234 2.32119 2.53686 -0.018130 0.006449 -0.012281 6.39338 3.17739 9.61049 0.078165 -0.082914 0.136686 8.53974 4.34863 6.64330 -0.013830 -0.106949 -0.077772 8.97045 4.18247 13.72623 0.027718 -0.046648 -0.043079 9.47558 3.22251 4.35528 0.072921 -0.025311 -0.041138 9.19630 3.19497 11.41241 1.142713 -0.312500 -1.785049 6.95325 3.96298 4.55802 -0.064533 0.017240 -0.026762 6.85787 4.25190 12.05129 -0.025333 0.010368 -0.047534 7.36775 0.96360 8.43014 -0.066487 0.020133 0.030046 6.49179 1.02150 15.27591 0.006353 -0.098652 0.026084 4.92637 1.82554 7.91693 0.043772 0.007971 0.037014 3.83083 1.44470 15.51726 -0.030966 -0.020768 0.020514 5.37401 4.77851 2.47698 -0.011407 0.011052 -0.047683 5.70209 5.65574 10.26315 -0.191767 0.078955 -0.382039 8.02405 6.79255 5.89061 -0.033149 0.059778 -0.039463 8.12908 6.99827 13.72364 0.129306 0.039554 -0.014473 6.35244 7.18407 2.51896 0.007926 -0.000099 -0.015877 6.29235 8.10836 9.62738 -0.006271 0.094510 -0.107822 8.64195 9.21814 6.59683 0.008034 -0.047951 -0.026350 8.62083 9.54082 13.91612 -0.090761 -0.004976 0.059955 9.57290 8.14634 4.28435 0.082972 -0.022542 -0.029113 9.10077 8.08767 11.38626 -0.750506 0.368127 1.774088 7.05564 8.87635 4.48975 -0.080649 0.044642 -0.046708 6.73476 8.83795 12.16425 -0.062791 0.013232 -0.055510 7.53745 6.07474 8.42896 0.001750 -0.015732 -0.056257 6.49490 5.69859 15.34258 -0.206684 -0.271229 0.212745 5.04257 6.65376 7.83014 -0.023224 0.015959 -0.094142 4.13428 5.77161 15.85159 -0.494187 0.441285 -0.134090 5.35208 3.40608 16.23695 0.153153 0.091875 0.101294 5.27243 2.63267 13.65436 -0.020166 -0.020951 -0.100019 8.08597 7.59676 16.38056 0.177618 0.118532 0.047742 1.17975 3.56854 15.76727 -0.048095 0.008537 -0.022712 1.72080 6.30399 14.75587 0.091843 0.058785 0.078977 6.49360 4.92828 17.91939 0.240097 0.136644 0.051103 4.32662 5.82632 18.10271 -0.585767 -0.307707 -0.988594 0.97890 1.10553 2.51757 0.003113 -0.012879 -0.004890 1.91994 2.91559 1.70414 0.010258 -0.012463 0.000409 0.90863 5.97807 2.57133 0.007785 0.004962 0.000521 2.02044 7.69333 1.66475 0.001662 -0.009142 0.018079 5.74587 0.83143 2.53578 0.006118 -0.007985 -0.019482 6.68857 2.58671 1.68167 0.006170 -0.007903 0.003415 5.74850 5.70069 2.54215 0.015265 0.015352 0.000617 6.74205 7.43679 1.66582 0.012883 -0.015142 0.012646 5.98526 2.21232 13.12746 0.028432 -0.043467 -0.066721 0.78752 0.14308 14.50181 0.002585 0.009526 -0.006580 7.49183 8.35889 16.28025 0.029482 0.023369 -0.002176 1.44680 2.62572 15.80045 -0.001430 0.029419 -0.009425 1.16112 5.97823 15.48396 0.188594 -0.070584 0.064075 7.42827 5.16470 17.86776 0.416130 0.008994 -0.265489 4.87845 6.11487 18.87315 -0.383627 0.380066 -1.083835 3.98913 6.33790 17.20586 0.232875 -0.156162 1.798535 ----------------------------------------------------------------------------------- total drift: 0.067132 0.059459 0.014722 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.6034706561 eV energy without entropy= -845.6153056471 energy(sigma->0) = -845.60741565 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.632 0.994 0.511 2.138 4 0.627 0.983 0.503 2.113 5 0.624 0.996 0.530 2.150 6 0.619 0.975 0.509 2.103 7 0.607 0.933 0.479 2.018 8 0.620 0.983 0.518 2.120 9 0.619 0.978 0.513 2.111 10 0.622 0.969 0.494 2.086 11 0.627 0.983 0.505 2.115 12 0.620 0.981 0.516 2.117 13 0.619 0.974 0.508 2.102 14 0.623 0.988 0.518 2.130 15 0.619 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.950 0.475 2.044 18 0.629 0.983 0.501 2.112 19 0.622 0.987 0.519 2.128 20 0.617 0.981 0.519 2.118 21 0.636 1.032 0.558 2.226 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.621 0.948 0.472 2.041 25 0.629 0.983 0.500 2.112 26 0.615 0.965 0.501 2.081 27 0.617 0.980 0.518 2.116 28 0.600 0.894 0.434 1.928 29 0.624 0.959 0.477 2.059 30 0.626 0.978 0.498 2.102 31 0.592 0.873 0.426 1.891 32 1.238 2.973 0.009 4.220 33 1.232 2.999 0.005 4.237 34 1.235 2.987 0.006 4.228 35 1.236 2.991 0.006 4.233 36 1.238 2.971 0.010 4.219 37 1.234 3.001 0.006 4.240 38 1.233 2.996 0.005 4.234 39 1.237 3.006 0.006 4.250 40 1.235 2.990 0.006 4.230 41 1.234 2.980 0.005 4.218 42 1.234 2.991 0.005 4.230 43 1.238 3.012 0.006 4.256 44 1.235 2.991 0.006 4.232 45 1.239 2.974 0.010 4.223 46 1.230 3.005 0.005 4.240 47 1.236 2.962 0.006 4.204 48 1.239 2.972 0.009 4.219 49 1.232 3.003 0.005 4.240 50 1.235 2.988 0.006 4.229 51 1.235 2.990 0.006 4.231 52 1.238 2.970 0.010 4.218 53 1.233 3.004 0.005 4.242 54 1.233 2.993 0.005 4.231 55 1.241 2.992 0.007 4.240 56 1.235 2.991 0.006 4.231 57 1.232 3.001 0.005 4.239 58 1.234 2.992 0.005 4.231 59 1.233 2.993 0.005 4.231 60 1.236 2.989 0.006 4.231 61 1.233 3.002 0.005 4.241 62 1.240 2.952 0.006 4.198 63 1.239 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.998 0.006 4.237 66 1.242 2.991 0.007 4.240 67 1.238 2.972 0.010 4.219 68 1.236 2.989 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.997 0.007 4.245 71 1.230 3.006 0.005 4.240 72 1.233 3.023 0.006 4.261 73 1.232 2.996 0.005 4.233 74 1.238 2.998 0.006 4.242 75 1.232 3.005 0.005 4.242 76 1.240 2.954 0.007 4.200 77 1.231 3.005 0.005 4.241 78 1.244 2.975 0.008 4.227 79 1.239 2.972 0.009 4.220 80 1.234 3.002 0.006 4.241 81 1.235 2.995 0.006 4.235 82 1.229 2.970 0.005 4.204 83 1.238 2.971 0.010 4.219 84 1.234 2.999 0.006 4.238 85 1.232 2.999 0.005 4.237 86 1.233 2.945 0.005 4.183 87 1.229 3.009 0.004 4.243 88 1.238 2.957 0.006 4.201 89 1.233 2.995 0.005 4.233 90 1.229 2.979 0.004 4.213 91 1.231 3.008 0.005 4.244 92 1.240 2.974 0.006 4.220 93 1.231 3.007 0.005 4.243 94 1.235 2.975 0.005 4.215 95 1.229 2.994 0.005 4.227 96 1.246 2.985 0.011 4.242 97 1.243 2.954 0.011 4.208 98 1.246 2.956 0.011 4.212 99 1.240 2.966 0.010 4.216 100 1.245 2.940 0.011 4.195 101 1.241 2.922 0.010 4.173 102 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 0.148 0.006 0.000 0.155 111 0.148 0.006 0.000 0.154 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.156 0.006 0.000 0.162 116 0.146 0.005 0.000 0.151 117 0.117 0.005 0.000 0.122 -------------------------------------------------- tot 108.05 239.25 16.08 363.38 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): 1106.439 User time (sec): 850.455 System time (sec): 255.985 Elapsed time (sec): 1107.639 Maximum memory used (kb): 958692. Average memory used (kb): N/A Minor page faults: 358989 Major page faults: 0 Voluntary context switches: 32548