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 2025.07.02 00:10:20 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 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.302 0.088 0.608- 55 1.62 45 1.63 35 1.64 78 1.65 4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.346 0.344 0.536- 39 1.64 43 1.64 35 1.66 41 1.67 8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.332 0.589 0.618- 39 1.62 99 1.63 51 1.64 94 1.65 11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.64 13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.348 0.838 0.539- 51 1.62 57 1.62 55 1.63 59 1.63 15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.815 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.841 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.819 0.654 0.649- 92 1.63 97 1.64 82 1.66 62 1.68 25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.844 0.856 0.544- 90 1.64 82 1.64 88 1.67 86 1.72 29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.544 0.215 0.647- 95 1.62 78 1.62 96 1.66 76 1.67 31 0.567 0.514 0.692- 94 1.63 92 1.63 100 1.64 95 1.65 32 0.073 0.015 0.103- 102 1.00 11 1.61 33 0.082 0.028 0.438- 12 1.62 1 1.63 34 0.302 0.240 0.268- 2 1.63 6 1.63 35 0.297 0.186 0.551- 3 1.64 7 1.66 36 0.155 0.268 0.107- 103 0.97 4 1.67 37 0.157 0.276 0.415- 1 1.62 5 1.62 38 0.419 0.489 0.268- 9 1.62 6 1.63 39 0.361 0.435 0.594- 10 1.62 7 1.64 40 0.466 0.308 0.184- 6 1.63 18 1.63 41 0.449 0.374 0.480- 19 1.62 7 1.67 42 0.224 0.435 0.194- 6 1.63 4 1.63 43 0.200 0.408 0.513- 5 1.60 7 1.64 44 0.268 0.070 0.356- 1 1.63 2 1.63 45 0.151 0.069 0.637- 111 0.98 3 1.63 46 0.015 0.144 0.336- 16 1.62 1 1.62 47 0.897 0.230 0.659- 17 1.65 29 1.67 48 0.052 0.520 0.109- 104 1.00 4 1.61 49 0.072 0.526 0.431- 5 1.63 8 1.63 50 0.309 0.741 0.268- 9 1.63 13 1.63 51 0.384 0.689 0.566- 14 1.62 10 1.64 52 0.167 0.762 0.106- 105 0.97 11 1.67 53 0.145 0.778 0.412- 12 1.62 8 1.62 54 0.423 0.992 0.268- 2 1.63 13 1.63 55 0.377 0.946 0.591- 3 1.62 14 1.63 56 0.478 0.809 0.185- 13 1.63 25 1.63 57 0.441 0.870 0.483- 14 1.62 26 1.62 58 0.234 0.934 0.192- 13 1.62 11 1.63 59 0.189 0.858 0.519- 14 1.63 12 1.64 60 0.278 0.577 0.358- 8 1.63 9 1.63 61 0.030 0.642 0.327- 23 1.62 8 1.62 62 0.917 0.534 0.680- 29 1.66 24 1.68 63 0.559 0.987 0.104- 106 1.00 25 1.61 64 0.577 0.080 0.441- 26 1.62 15 1.63 65 0.818 0.194 0.256- 16 1.62 20 1.62 66 0.786 0.202 0.556- 21 1.64 17 1.64 67 0.651 0.236 0.108- 107 0.97 18 1.67 68 0.660 0.324 0.410- 15 1.63 19 1.63 69 0.880 0.444 0.283- 23 1.62 20 1.62 70 0.927 0.427 0.586- 21 1.61 29 1.63 71 0.976 0.329 0.186- 20 1.62 4 1.62 72 0.947 0.326 0.487- 21 1.57 5 1.63 73 0.717 0.405 0.194- 20 1.62 18 1.63 74 0.707 0.435 0.514- 21 1.60 19 1.63 75 0.760 0.097 0.360- 15 1.62 16 1.62 76 0.668 0.097 0.650- 17 1.65 30 1.67 77 0.509 0.185 0.338- 15 1.62 2 1.62 78 0.393 0.153 0.661- 30 1.62 3 1.65 79 0.555 0.488 0.105- 108 1.00 18 1.61 80 0.589 0.578 0.438- 19 1.62 22 1.62 81 0.827 0.695 0.251- 23 1.62 27 1.63 82 0.846 0.718 0.585- 28 1.64 24 1.66 83 0.656 0.735 0.107- 109 0.97 25 1.66 84 0.649 0.830 0.411- 26 1.62 22 1.62 85 0.891 0.944 0.281- 16 1.62 27 1.63 86 0.888 0.979 0.593- 17 1.66 28 1.72 87 0.986 0.834 0.183- 27 1.62 11 1.62 88 0.938 0.828 0.486- 12 1.63 28 1.67 89 0.728 0.909 0.191- 27 1.62 25 1.63 90 0.695 0.905 0.519- 28 1.64 26 1.66 91 0.777 0.621 0.360- 22 1.61 23 1.62 92 0.670 0.578 0.644- 24 1.63 31 1.63 93 0.521 0.681 0.334- 22 1.62 9 1.62 94 0.419 0.586 0.679- 31 1.63 10 1.65 95 0.574 0.346 0.688- 30 1.62 31 1.65 96 0.538 0.258 0.579- 110 0.98 30 1.66 97 0.826 0.774 0.698- 112 0.97 24 1.64 98 0.122 0.367 0.674- 113 0.98 29 1.62 99 0.178 0.644 0.633- 114 0.97 10 1.63 100 0.608 0.556 0.758- 115 0.97 31 1.64 101 0.365 0.693 0.800- 116 0.98 117 0.98 102 0.104 0.111 0.107- 32 1.00 103 0.201 0.297 0.072- 36 0.97 104 0.097 0.611 0.109- 48 1.00 105 0.211 0.787 0.071- 52 0.97 106 0.593 0.083 0.108- 63 1.00 107 0.690 0.263 0.072- 67 0.97 108 0.594 0.583 0.108- 79 1.00 109 0.696 0.761 0.071- 83 0.97 110 0.616 0.223 0.556- 96 0.98 111 0.081 0.011 0.620- 45 0.98 112 0.767 0.854 0.694- 97 0.97 113 0.151 0.271 0.676- 98 0.98 114 0.136 0.609 0.668- 99 0.97 115 0.702 0.541 0.770- 100 0.97 116 0.454 0.646 0.802- 101 0.98 117 0.346 0.694 0.759- 101 0.98 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) 0.129125880 0.127357420 0.385736240 0.374795030 0.121255970 0.306871980 0.301640300 0.087843610 0.608195820 0.101505090 0.394800890 0.149396730 0.094500930 0.379254990 0.462287630 0.352544350 0.368142890 0.228349920 0.346014210 0.343930860 0.535876890 0.129931190 0.628481880 0.381694370 0.380687870 0.621551870 0.306382490 0.332085910 0.588598360 0.618236500 0.114591750 0.893315570 0.146303740 0.089363040 0.873287100 0.463284370 0.360695780 0.869046620 0.228215260 0.347855740 0.837633090 0.539344600 0.625871170 0.170492830 0.386450170 0.870542010 0.096205750 0.307921610 0.815180240 0.121404810 0.616648230 0.597741670 0.366303200 0.148258790 0.601094730 0.421982620 0.460705990 0.847977380 0.344851180 0.229207620 0.840502220 0.353293730 0.535909860 0.633249870 0.676118660 0.384866170 0.876939460 0.601922530 0.304795670 0.818717930 0.654083050 0.649239240 0.605048260 0.866828810 0.147321180 0.591114920 0.922174830 0.462946460 0.858074970 0.847602800 0.226156010 0.843585820 0.855643620 0.544336660 0.965882470 0.385696330 0.651242480 0.543869580 0.215165930 0.646923310 0.566713150 0.514371450 0.692069800 0.072547710 0.014514230 0.103073870 0.082462280 0.028032950 0.438210170 0.302433900 0.240054190 0.268136210 0.296514390 0.185596990 0.551377680 0.155377600 0.267973470 0.107323060 0.157147340 0.275867080 0.414711210 0.419133920 0.488873600 0.267613630 0.360744790 0.435115910 0.594356170 0.466145670 0.308220310 0.183813540 0.449404890 0.374230920 0.480382830 0.223678930 0.434804240 0.194128540 0.200240930 0.407530440 0.512923150 0.268303470 0.069554680 0.356021960 0.151262060 0.068513790 0.637445150 0.014977020 0.143995640 0.335854020 0.896809870 0.229608230 0.658746960 0.051752090 0.519632810 0.109437080 0.071863500 0.526388760 0.430994670 0.309286780 0.741453380 0.267959750 0.384125060 0.688765650 0.566422320 0.166765770 0.761914780 0.106381600 0.145008760 0.777587070 0.411852740 0.422718310 0.991544910 0.268027310 0.377378360 0.945502130 0.590827340 0.477563390 0.808700190 0.185321140 0.440804600 0.869538620 0.483365540 0.234484590 0.934279950 0.191899200 0.188705110 0.858476870 0.519242150 0.278047300 0.576667420 0.358149440 0.029693650 0.641605210 0.326713360 0.917484520 0.533542680 0.679963870 0.558936860 0.987112910 0.104242560 0.576514180 0.079560130 0.441229100 0.818402230 0.194216080 0.256218100 0.786429940 0.201618550 0.556254600 0.651463830 0.236125840 0.108005680 0.659781030 0.323992910 0.409940360 0.880049050 0.444190060 0.283287380 0.927314960 0.427199260 0.585635730 0.976088160 0.328623690 0.185624160 0.947427580 0.325797120 0.486854530 0.717237120 0.404613360 0.194278260 0.707486800 0.435264570 0.514253690 0.759774050 0.096805540 0.359557990 0.667923430 0.097456130 0.649790580 0.509230030 0.185260820 0.337651730 0.393201500 0.152806160 0.660954640 0.555169270 0.488305960 0.105449850 0.588838090 0.578330570 0.437799000 0.827126940 0.694994720 0.251159150 0.846093940 0.717765460 0.584646780 0.655579720 0.735173520 0.107241830 0.649412750 0.830028500 0.410661540 0.890537430 0.943917800 0.281303810 0.888407490 0.978512680 0.593387470 0.986075910 0.833925820 0.182596780 0.937623570 0.827905250 0.485738310 0.727744020 0.908842650 0.191363940 0.694670040 0.905231150 0.519011390 0.777189760 0.621330640 0.359507640 0.669987020 0.578342360 0.643981300 0.521155360 0.680751250 0.333947090 0.418800670 0.586489510 0.678953760 0.573607520 0.345999880 0.687783330 0.538120350 0.258261000 0.578612770 0.826181970 0.774307760 0.697932380 0.122042550 0.366569630 0.674033910 0.178127470 0.644093800 0.633152800 0.607742440 0.556183990 0.757679080 0.365143690 0.692987750 0.800061340 0.104125980 0.111370880 0.107182350 0.200699020 0.297126360 0.072461760 0.096914180 0.611410040 0.109477310 0.211012970 0.787436510 0.070780410 0.593330710 0.083241660 0.107959660 0.690074170 0.263374670 0.071502630 0.593601020 0.582943960 0.108231670 0.695562880 0.761108730 0.070825940 0.616144360 0.223005610 0.556327580 0.080742880 0.011431850 0.619628270 0.766961870 0.854017750 0.694318250 0.151227140 0.270660310 0.676495100 0.135579960 0.608990410 0.667837830 0.701941720 0.541396530 0.769752820 0.453712410 0.646187770 0.801729480 0.346403790 0.693558260 0.759086850 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) 0.12912588 0.12735742 0.38573624 0.37479503 0.12125597 0.30687198 0.30164030 0.08784361 0.60819582 0.10150509 0.39480089 0.14939673 0.09450093 0.37925499 0.46228763 0.35254435 0.36814289 0.22834992 0.34601421 0.34393086 0.53587689 0.12993119 0.62848188 0.38169437 0.38068787 0.62155187 0.30638249 0.33208591 0.58859836 0.61823650 0.11459175 0.89331557 0.14630374 0.08936304 0.87328710 0.46328437 0.36069578 0.86904662 0.22821526 0.34785574 0.83763309 0.53934460 0.62587117 0.17049283 0.38645017 0.87054201 0.09620575 0.30792161 0.81518024 0.12140481 0.61664823 0.59774167 0.36630320 0.14825879 0.60109473 0.42198262 0.46070599 0.84797738 0.34485118 0.22920762 0.84050222 0.35329373 0.53590986 0.63324987 0.67611866 0.38486617 0.87693946 0.60192253 0.30479567 0.81871793 0.65408305 0.64923924 0.60504826 0.86682881 0.14732118 0.59111492 0.92217483 0.46294646 0.85807497 0.84760280 0.22615601 0.84358582 0.85564362 0.54433666 0.96588247 0.38569633 0.65124248 0.54386958 0.21516593 0.64692331 0.56671315 0.51437145 0.69206980 0.07254771 0.01451423 0.10307387 0.08246228 0.02803295 0.43821017 0.30243390 0.24005419 0.26813621 0.29651439 0.18559699 0.55137768 0.15537760 0.26797347 0.10732306 0.15714734 0.27586708 0.41471121 0.41913392 0.48887360 0.26761363 0.36074479 0.43511591 0.59435617 0.46614567 0.30822031 0.18381354 0.44940489 0.37423092 0.48038283 0.22367893 0.43480424 0.19412854 0.20024093 0.40753044 0.51292315 0.26830347 0.06955468 0.35602196 0.15126206 0.06851379 0.63744515 0.01497702 0.14399564 0.33585402 0.89680987 0.22960823 0.65874696 0.05175209 0.51963281 0.10943708 0.07186350 0.52638876 0.43099467 0.30928678 0.74145338 0.26795975 0.38412506 0.68876565 0.56642232 0.16676577 0.76191478 0.10638160 0.14500876 0.77758707 0.41185274 0.42271831 0.99154491 0.26802731 0.37737836 0.94550213 0.59082734 0.47756339 0.80870019 0.18532114 0.44080460 0.86953862 0.48336554 0.23448459 0.93427995 0.19189920 0.18870511 0.85847687 0.51924215 0.27804730 0.57666742 0.35814944 0.02969365 0.64160521 0.32671336 0.91748452 0.53354268 0.67996387 0.55893686 0.98711291 0.10424256 0.57651418 0.07956013 0.44122910 0.81840223 0.19421608 0.25621810 0.78642994 0.20161855 0.55625460 0.65146383 0.23612584 0.10800568 0.65978103 0.32399291 0.40994036 0.88004905 0.44419006 0.28328738 0.92731496 0.42719926 0.58563573 0.97608816 0.32862369 0.18562416 0.94742758 0.32579712 0.48685453 0.71723712 0.40461336 0.19427826 0.70748680 0.43526457 0.51425369 0.75977405 0.09680554 0.35955799 0.66792343 0.09745613 0.64979058 0.50923003 0.18526082 0.33765173 0.39320150 0.15280616 0.66095464 0.55516927 0.48830596 0.10544985 0.58883809 0.57833057 0.43779900 0.82712694 0.69499472 0.25115915 0.84609394 0.71776546 0.58464678 0.65557972 0.73517352 0.10724183 0.64941275 0.83002850 0.41066154 0.89053743 0.94391780 0.28130381 0.88840749 0.97851268 0.59338747 0.98607591 0.83392582 0.18259678 0.93762357 0.82790525 0.48573831 0.72774402 0.90884265 0.19136394 0.69467004 0.90523115 0.51901139 0.77718976 0.62133064 0.35950764 0.66998702 0.57834236 0.64398130 0.52115536 0.68075125 0.33394709 0.41880067 0.58648951 0.67895376 0.57360752 0.34599988 0.68778333 0.53812035 0.25826100 0.57861277 0.82618197 0.77430776 0.69793238 0.12204255 0.36656963 0.67403391 0.17812747 0.64409380 0.63315280 0.60774244 0.55618399 0.75767908 0.36514369 0.69298775 0.80006134 0.10412598 0.11137088 0.10718235 0.20069902 0.29712636 0.07246176 0.09691418 0.61141004 0.10947731 0.21101297 0.78743651 0.07078041 0.59333071 0.08324166 0.10795966 0.69007417 0.26337467 0.07150263 0.59360102 0.58294396 0.10823167 0.69556288 0.76110873 0.07082594 0.61614436 0.22300561 0.55632758 0.08074288 0.01143185 0.61962827 0.76696187 0.85401775 0.69431825 0.15122714 0.27066031 0.67649510 0.13557996 0.60899041 0.66783783 0.70194172 0.54139653 0.76975282 0.45371241 0.64618777 0.80172948 0.34640379 0.69355826 0.75908685 position of ions in cartesian coordinates (Angst): 1.25824390 1.24101145 9.03690520 3.65212271 1.18155697 7.18929855 2.93927961 0.85597625 14.24861705 0.98909808 3.84706621 3.50001878 0.92084730 3.69558198 10.83032666 3.43530496 3.58730213 5.34970885 3.37167319 3.35137236 12.55435230 1.26609109 6.12412855 8.94221356 3.70954443 6.05660032 7.17783093 3.23595137 5.73549077 14.48384689 1.11661868 8.70475278 3.42755720 0.87078206 8.50958895 10.85367797 3.51473510 8.46826836 5.34655408 3.38961764 8.16216487 12.63559270 6.09868896 1.66133669 9.05363092 8.48283992 0.93745961 7.21388894 7.94337712 1.18300732 14.44663741 5.82458611 3.56937560 3.47335949 5.85725940 4.11193368 10.79327251 8.26296294 3.36034025 5.36980277 8.19012259 3.44260716 12.55512471 6.17058937 6.58831658 9.01652147 8.54517872 5.86532575 7.14065542 7.97784950 6.37359455 15.21016916 5.89578386 8.44665731 3.45139346 5.76001294 8.98596664 10.84576152 8.36135709 8.25931292 5.29831063 8.22017018 8.33766524 12.75254508 9.41186787 3.75834846 15.25710042 5.29963923 2.09664568 15.15591229 5.52223428 5.01220001 16.21358981 0.70692810 0.14143130 2.41478164 0.80353884 0.27316204 10.26624764 2.94701270 2.33916484 6.28180932 2.88933110 1.80851646 12.91749985 1.51404906 2.61121924 2.51433031 1.53129397 2.68813710 9.71572152 4.08417504 4.76374080 6.26956649 3.51521267 4.23990866 13.92438616 4.54227258 3.00339733 4.30632479 4.37914506 3.64662584 11.25425522 2.17959907 4.23687165 4.54798131 1.95121170 3.97110702 12.01659942 2.61443487 0.67776306 8.34076855 1.47394592 0.66762029 14.93386099 0.14594088 1.40313959 7.86828051 8.73880235 2.23737607 15.43291298 0.50428893 5.06346838 2.56385689 0.70026094 5.12930052 10.09720521 3.01378936 7.22495900 6.27767528 3.74303750 6.71155290 13.26996086 1.62501903 7.42434143 2.49227408 1.41301176 7.57705724 9.64875420 4.11910248 9.66193090 6.27925805 3.67729550 9.21327532 13.84171386 4.65353049 7.88023344 4.34164437 4.29534108 8.47306257 11.32413319 2.28489288 9.10392280 4.49575305 1.83880298 8.36527333 12.16463893 2.70938187 5.61923187 8.39061047 0.28934443 6.25200648 7.65413605 8.94026276 5.19901061 15.92997596 5.44645962 9.61874407 2.44216134 5.61773865 0.77525937 10.33697416 7.97477322 1.89250363 6.00259566 7.66322499 1.96463567 13.03175477 6.34807203 2.30088575 2.53032251 6.42911749 3.15709059 9.60395157 8.57547956 4.32833009 6.63676609 9.03605371 4.16276629 13.72008648 9.51131538 3.20221439 4.34874342 9.23203752 3.17467139 11.40587214 6.98898801 3.94268206 4.55148891 6.89397777 4.24135725 12.04777089 7.40348147 0.94330416 8.42360953 6.50845964 0.94964372 15.22308578 4.96210037 1.80524071 7.91039668 3.83148124 1.48899212 15.48463380 5.40974702 4.75820953 2.47044534 5.73782678 5.63543814 10.25661488 8.05978958 6.77225095 5.88407620 8.24461010 6.99413633 13.69691767 6.38817858 7.16376603 2.51242728 6.32808565 8.08806331 9.62084715 8.67768169 9.19783710 6.59029564 8.65692687 9.53494068 13.90169176 9.60863921 8.12604005 4.27781893 9.13650411 8.06737369 11.37972169 7.09137061 8.85605361 4.48321315 6.76908716 8.82086200 12.15923276 7.57318572 6.05444458 8.42242995 6.52856792 5.63555303 15.08698782 5.07830460 6.63345802 7.82360556 4.08092774 5.71494146 15.90631142 5.58941523 3.37153355 16.11316776 5.24361689 2.51657783 13.55555482 8.05058149 7.54510259 16.35093646 1.18922166 3.57197178 15.79105075 1.73573107 6.27625610 14.83330119 5.92203681 5.41963478 17.75066303 3.55807696 6.75269439 18.74358105 1.01463687 1.08523349 2.51103380 1.95567547 2.89529433 1.69761093 0.94436278 5.95777508 2.56479939 2.05617790 7.67303333 1.65822080 5.78160430 0.81113337 2.52924437 6.72430354 2.56640706 1.67514073 5.78423829 5.68039249 2.53561693 6.77778728 7.41648702 1.65928746 6.00390781 2.17303803 13.03346452 0.78678446 0.11139560 14.51645283 7.47352189 8.32182224 16.26626578 1.47360564 2.63740067 15.84871072 1.32113452 5.93419743 15.64589097 6.83994474 5.27554104 18.03352275 4.42111891 6.29666041 18.78266170 3.37546938 6.75825362 17.78364381 -------------------------------------------------------------------------------------------------------- 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 426154. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12088. 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 1352 Maximum index for augmentation-charges 1354 (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) : 0.4232415E+04 (-0.2386410E+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 = 46014.04180596 -Hartree energ DENC = -76118.70411630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.85851974 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00658644 eigenvalues EBANDS = -1935.83499420 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4232.41454517 eV energy without entropy = 4232.42113160 energy(sigma->0) = 4232.41674065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4663044E+04 (-0.4560180E+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 = 46014.04180596 -Hartree energ DENC = -76118.70411630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.85851974 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02474479 eigenvalues EBANDS = -6598.91078671 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.62991611 eV energy without entropy = -430.65466090 energy(sigma->0) = -430.63816438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5128843E+03 (-0.5106629E+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 = 46014.04180596 -Hartree energ DENC = -76118.70411630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.85851974 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01209212 eigenvalues EBANDS = -7111.78241834 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.51420042 eV energy without entropy = -943.52629254 energy(sigma->0) = -943.51823112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1220643E+02 (-0.1216205E+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 = 46014.04180596 -Hartree energ DENC = -76118.70411630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.85851974 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01203097 eigenvalues EBANDS = -7123.98879191 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.72063514 eV energy without entropy = -955.73266611 energy(sigma->0) = -955.72464546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3949821E+00 (-0.3944606E+00) number of electron 559.9999873 magnetization augmentation part 51.8854448 magnetization Broyden mixing: rms(total) = 0.81259E+01 rms(broyden)= 0.81203E+01 rms(prec ) = 0.84374E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46014.04180596 -Hartree energ DENC = -76118.70411630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.85851974 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01201471 eigenvalues EBANDS = -7124.38375776 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -956.11561726 eV energy without entropy = -956.12763196 energy(sigma->0) = -956.11962216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080550E+03 (-0.4708775E+02) number of electron 559.9999890 magnetization augmentation part 42.2427992 magnetization Broyden mixing: rms(total) = 0.37640E+01 rms(broyden)= 0.37617E+01 rms(prec ) = 0.37967E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1348 1.1348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46014.04180596 -Hartree energ DENC = -77423.83288355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.83083537 PAW double counting = 45921.95888493 -45525.32636626 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5771.46161230 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -848.06056904 eV energy without entropy = -848.07216485 energy(sigma->0) = -848.06443431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4668779E+00 (-0.1439956E+01) number of electron 559.9999890 magnetization augmentation part 41.5626650 magnetization Broyden mixing: rms(total) = 0.14622E+01 rms(broyden)= 0.14619E+01 rms(prec ) = 0.14902E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2794 1.2794 1.2794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46014.04180596 -Hartree energ DENC = -77632.27151950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.99574128 PAW double counting = 65595.58033123 -65198.61711504 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5574.05170191 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.59369114 eV energy without entropy = -847.60528698 energy(sigma->0) = -847.59755642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3382242E+00 (-0.9590365E-01) number of electron 559.9999890 magnetization augmentation part 41.7770710 magnetization Broyden mixing: rms(total) = 0.59251E+00 rms(broyden)= 0.59250E+00 rms(prec ) = 0.60981E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5581 1.0865 1.0865 2.5014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46014.04180596 -Hartree energ DENC = -77729.47669405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.97394553 PAW double counting = 75657.56712256 -75260.65659924 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5480.43381456 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.25546695 eV energy without entropy = -847.26706279 energy(sigma->0) = -847.25933223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4677219E-01 (-0.4109164E-01) number of electron 559.9999890 magnetization augmentation part 41.7018564 magnetization Broyden mixing: rms(total) = 0.85599E-01 rms(broyden)= 0.85555E-01 rms(prec ) = 0.96205E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5013 2.5217 1.0375 1.0375 1.4085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46014.04180596 -Hartree energ DENC = -77853.80253545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.89132657 PAW double counting = 83502.52445638 -83106.18922730 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5361.40328775 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20869476 eV energy without entropy = -847.22029060 energy(sigma->0) = -847.21256004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.6385456E-02 (-0.7018228E-02) number of electron 559.9999890 magnetization augmentation part 41.6590080 magnetization Broyden mixing: rms(total) = 0.58848E-01 rms(broyden)= 0.58819E-01 rms(prec ) = 0.67147E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3868 2.5551 1.6693 1.0271 1.0271 0.6557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46014.04180596 -Hartree energ DENC = -77877.00863967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.44259280 PAW double counting = 83062.85959573 -82666.48746970 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5338.79173218 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21508021 eV energy without entropy = -847.22667606 energy(sigma->0) = -847.21894550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.1604675E-03 (-0.6453317E-03) number of electron 559.9999890 magnetization augmentation part 41.6724021 magnetization Broyden mixing: rms(total) = 0.33075E-01 rms(broyden)= 0.33072E-01 rms(prec ) = 0.42025E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4778 2.5008 2.2669 1.0305 1.0305 1.0189 1.0189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46014.04180596 -Hartree energ DENC = -77887.83677532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54711357 PAW double counting = 82849.45797207 -82453.00395348 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5328.14984940 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21491975 eV energy without entropy = -847.22651559 energy(sigma->0) = -847.21878503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.1501414E-02 (-0.7058957E-03) number of electron 559.9999890 magnetization augmentation part 41.6730082 magnetization Broyden mixing: rms(total) = 0.11705E-01 rms(broyden)= 0.11693E-01 rms(prec ) = 0.20798E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5058 2.9616 2.5201 1.1485 1.1485 0.9030 0.9294 0.9294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46014.04180596 -Hartree energ DENC = -77904.92691100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.68730166 PAW double counting = 82528.63956904 -82132.11841448 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5311.26853918 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21642116 eV energy without entropy = -847.22801701 energy(sigma->0) = -847.22028644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.3416879E-02 (-0.4359212E-03) number of electron 559.9999890 magnetization augmentation part 41.6781737 magnetization Broyden mixing: rms(total) = 0.13482E-01 rms(broyden)= 0.13476E-01 rms(prec ) = 0.17611E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5041 3.1337 2.5405 1.1481 1.1481 1.1467 1.1467 0.8844 0.8844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46014.04180596 -Hartree energ DENC = -77917.48978476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75750619 PAW double counting = 82434.73489966 -82038.16614503 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5298.82688691 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21983804 eV energy without entropy = -847.23143389 energy(sigma->0) = -847.22370332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.4026117E-02 (-0.2799592E-03) number of electron 559.9999890 magnetization augmentation part 41.6773232 magnetization Broyden mixing: rms(total) = 0.93757E-02 rms(broyden)= 0.93675E-02 rms(prec ) = 0.12259E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6023 3.5057 2.4388 2.2371 1.1350 1.1350 0.8973 1.0316 1.0200 1.0200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46014.04180596 -Hartree energ DENC = -77924.75709605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78397944 PAW double counting = 82484.19199277 -82087.62355855 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5291.58975456 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22386416 eV energy without entropy = -847.23546000 energy(sigma->0) = -847.22772944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.4921747E-02 (-0.1219164E-03) number of electron 559.9999890 magnetization augmentation part 41.6753917 magnetization Broyden mixing: rms(total) = 0.35874E-02 rms(broyden)= 0.35812E-02 rms(prec ) = 0.53758E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7162 4.8456 2.7778 2.4848 1.0796 1.0796 1.0865 1.0865 0.9208 0.9208 0.8800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46014.04180596 -Hartree energ DENC = -77933.36228457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81724639 PAW double counting = 82583.60970711 -82187.04900402 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5283.01502362 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22878590 eV energy without entropy = -847.24038175 energy(sigma->0) = -847.23265119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.2216584E-02 (-0.4079427E-04) number of electron 559.9999890 magnetization augmentation part 41.6740615 magnetization Broyden mixing: rms(total) = 0.36681E-02 rms(broyden)= 0.36667E-02 rms(prec ) = 0.43314E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7145 5.3508 2.8266 2.4704 1.0203 1.0203 1.0222 1.0222 1.1977 1.1141 0.9644 0.8506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46014.04180596 -Hartree energ DENC = -77937.46033766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82226880 PAW double counting = 82598.28039715 -82201.72386855 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5278.92003503 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23100249 eV energy without entropy = -847.24259833 energy(sigma->0) = -847.23486777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1049652E-02 (-0.1894424E-04) number of electron 559.9999890 magnetization augmentation part 41.6742185 magnetization Broyden mixing: rms(total) = 0.24827E-02 rms(broyden)= 0.24812E-02 rms(prec ) = 0.29538E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7290 5.6657 2.8265 2.4561 1.3389 1.3389 1.2769 1.0551 1.0551 0.8751 0.8751 0.9927 0.9927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46014.04180596 -Hartree energ DENC = -77938.53502925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81745771 PAW double counting = 82582.82087284 -82186.26492453 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5277.84100171 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23205214 eV energy without entropy = -847.24364799 energy(sigma->0) = -847.23591742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2355 total energy-change (2. order) :-0.7313839E-03 (-0.2745427E-05) number of electron 559.9999890 magnetization augmentation part 41.6744772 magnetization Broyden mixing: rms(total) = 0.13319E-02 rms(broyden)= 0.13317E-02 rms(prec ) = 0.17031E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8731 6.9081 3.2409 2.5414 2.4733 0.9676 0.9676 1.1769 1.1769 0.8661 1.0420 1.0420 0.9740 0.9740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46014.04180596 -Hartree energ DENC = -77939.20858966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81409502 PAW double counting = 82572.07945553 -82175.52418156 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5277.16413566 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23278352 eV energy without entropy = -847.24437937 energy(sigma->0) = -847.23664881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.5547958E-03 (-0.4004183E-05) number of electron 559.9999890 magnetization augmentation part 41.6748270 magnetization Broyden mixing: rms(total) = 0.72415E-03 rms(broyden)= 0.72345E-03 rms(prec ) = 0.87009E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8622 7.0966 3.4194 2.6186 2.4780 1.2504 1.2504 0.9885 0.9885 1.0304 1.0304 0.8720 0.8720 1.0879 1.0879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46014.04180596 -Hartree energ DENC = -77939.91001648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81138682 PAW double counting = 82565.20625275 -82168.65171735 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.45981686 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23333832 eV energy without entropy = -847.24493417 energy(sigma->0) = -847.23720360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2679 total energy-change (2. order) :-0.9596766E-04 (-0.3198636E-05) number of electron 559.9999890 magnetization augmentation part 41.6745464 magnetization Broyden mixing: rms(total) = 0.67868E-03 rms(broyden)= 0.67752E-03 rms(prec ) = 0.75368E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8213 7.3529 3.5513 2.8032 2.4766 1.2604 1.2604 0.9840 0.9840 1.1259 1.1259 0.9151 0.9151 0.9552 0.8045 0.8045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46014.04180596 -Hartree energ DENC = -77940.04731790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81433365 PAW double counting = 82566.78409755 -82170.22938566 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.32573473 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23343429 eV energy without entropy = -847.24503013 energy(sigma->0) = -847.23729957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3276410E-04 (-0.3369941E-06) number of electron 559.9999890 magnetization augmentation part 41.6746954 magnetization Broyden mixing: rms(total) = 0.59060E-03 rms(broyden)= 0.59056E-03 rms(prec ) = 0.63865E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8242 7.4017 3.7513 2.8188 2.4506 1.6356 1.2607 1.2607 1.0536 1.0536 0.8604 0.9025 0.9025 0.9741 0.9741 0.9437 0.9437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46014.04180596 -Hartree energ DENC = -77940.09573941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81399407 PAW double counting = 82566.13027299 -82169.57451534 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.27805216 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23346705 eV energy without entropy = -847.24506290 energy(sigma->0) = -847.23733233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1969399E-04 (-0.2030274E-06) number of electron 559.9999890 magnetization augmentation part 41.6747242 magnetization Broyden mixing: rms(total) = 0.27611E-03 rms(broyden)= 0.27600E-03 rms(prec ) = 0.31103E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9061 7.8424 4.6899 2.9332 2.4966 2.2252 1.2491 1.2491 0.9916 0.9916 0.9671 0.9671 1.0107 1.0107 1.0273 1.0221 0.8652 0.8652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46014.04180596 -Hartree energ DENC = -77940.13752118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81461043 PAW double counting = 82568.29983025 -82171.74354901 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.23743005 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23348674 eV energy without entropy = -847.24508259 energy(sigma->0) = -847.23735203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.8349656E-05 (-0.1603437E-06) number of electron 559.9999890 magnetization augmentation part 41.6747242 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46014.04180596 -Hartree energ DENC = -77940.19972860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81519822 PAW double counting = 82568.81103716 -82172.25448256 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.17609212 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23349509 eV energy without entropy = -847.24509094 energy(sigma->0) = -847.23736038 -------------------------------------------------------------------------------------------------------- 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 -90.3136 2 -90.3004 3 -90.2504 4 -89.9483 5 -90.0524 6 -90.2175 7 -90.4189 8 -90.1680 9 -90.2370 10 -90.1994 11 -89.9190 12 -90.4422 13 -90.2041 14 -90.3692 15 -90.4621 16 -90.2816 17 -91.1960 18 -89.9651 19 -90.4068 20 -90.1891 21 -90.4768 22 -90.2422 23 -90.1675 24 -90.6423 25 -89.9423 26 -90.5933 27 -90.1822 28 -91.1888 29 -90.7746 30 -90.7175 31 -90.4896 32 -75.4334 33 -76.3323 34 -76.1499 35 -76.0030 36 -76.4489 37 -76.1227 38 -76.1398 39 -75.9566 40 -76.0577 41 -76.2427 42 -76.0650 43 -75.6973 44 -76.1981 45 -76.3137 46 -76.1992 47 -76.7608 48 -75.4630 49 -75.9556 50 -76.0983 51 -76.2119 52 -76.4128 53 -76.1891 54 -76.1577 55 -76.2202 56 -76.0442 57 -76.3575 58 -76.0440 59 -76.3598 60 -76.1121 61 -76.0635 62 -76.4836 63 -75.4659 64 -76.5240 65 -76.1322 66 -76.9481 67 -76.5051 68 -76.4363 69 -76.1133 70 -76.6024 71 -76.0676 72 -76.3699 73 -76.0529 74 -76.5529 75 -76.2761 76 -76.7961 77 -76.2929 78 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----------------------------------------------------------------------------------- 1.25824 1.24101 9.03691 0.022052 0.095349 0.058209 3.65212 1.18156 7.18930 -0.085194 -0.053641 -0.086073 2.93928 0.85598 14.24862 0.008903 -0.016410 -0.002435 0.98910 3.84707 3.50002 -0.006476 -0.017471 -0.035677 0.92085 3.69558 10.83033 -0.067703 0.541947 -0.609014 3.43530 3.58730 5.34971 -0.010558 0.014033 -0.086342 3.37167 3.35137 12.55435 -0.018178 0.008410 0.023878 1.26609 6.12413 8.94221 -0.114735 -0.222740 0.243739 3.70954 6.05660 7.17783 -0.034583 0.002315 0.037530 3.23595 5.73549 14.48385 -0.034420 -0.002400 -0.013510 1.11662 8.70475 3.42756 0.001319 -0.009651 -0.043666 0.87078 8.50959 10.85368 0.418004 -0.284264 -0.037096 3.51474 8.46827 5.34655 -0.020709 -0.033121 -0.095324 3.38962 8.16216 12.63559 -0.008181 0.004072 0.000163 6.09869 1.66134 9.05363 0.036522 -0.040468 -0.235126 8.48284 0.93746 7.21389 0.066964 -0.037786 -0.120747 7.94338 1.18301 14.44664 -0.010656 -0.008984 -0.003489 5.82459 3.56938 3.47336 0.044074 -0.007490 -0.015980 5.85726 4.11193 10.79327 -0.244441 0.868349 -0.176143 8.26296 3.36034 5.36980 0.009693 0.069228 -0.090543 8.19012 3.44261 12.55512 -0.004835 0.014988 -0.008814 6.17059 6.58832 9.01652 -0.059685 -0.084365 0.101737 8.54518 5.86533 7.14066 0.077628 0.016153 0.014352 7.97785 6.37359 15.21017 0.000367 0.012675 -0.004976 5.89578 8.44666 3.45139 0.049498 -0.008989 0.000600 5.76001 8.98597 10.84576 0.409281 -0.656101 0.577536 8.36136 8.25931 5.29831 0.011316 0.002164 -0.109985 8.22017 8.33767 12.75255 -0.004861 -0.029283 0.011428 9.41187 3.75835 15.25710 -0.000355 0.020336 0.006991 5.29964 2.09665 15.15591 -0.003749 -0.003239 -0.012752 5.52223 5.01220 16.21359 0.052380 0.003848 0.017957 0.70693 0.14143 2.41478 -0.016811 -0.015014 0.022768 0.80354 0.27316 10.26625 -0.095737 -0.027678 0.009353 2.94701 2.33916 6.28181 0.005646 0.006135 0.038109 2.88933 1.80852 12.91750 -0.014416 0.003567 -0.006951 1.51405 2.61122 2.51433 0.000772 0.037607 0.011984 1.53129 2.68814 9.71572 -0.027809 -0.182264 -0.068670 4.08418 4.76374 6.26957 0.021602 -0.069210 -0.006204 3.51521 4.23991 13.92439 0.020696 -0.030287 -0.012409 4.54227 3.00340 4.30632 0.032586 -0.020790 0.012400 4.37915 3.64663 11.25426 -0.458304 -0.663179 1.092304 2.17960 4.23687 4.54798 -0.037298 0.019538 0.021443 1.95121 3.97111 12.01660 0.020474 0.002647 0.007628 2.61443 0.67776 8.34077 0.024731 -0.005737 -0.010158 1.47395 0.66762 14.93386 0.005010 0.003466 0.013241 0.14594 1.40314 7.86828 -0.033770 0.024151 -0.016179 8.73880 2.23738 15.43291 0.017152 -0.004873 0.002137 0.50429 5.06347 2.56386 -0.008640 -0.017753 0.024157 0.70026 5.12930 10.09721 -0.306117 0.183600 -0.509888 3.01379 7.22496 6.27768 -0.012003 0.051386 -0.008058 3.74304 6.71155 13.26996 -0.016095 0.003518 -0.037503 1.62502 7.42434 2.49227 0.003458 0.007004 0.024802 1.41301 7.57706 9.64875 -0.049434 0.133800 -0.005398 4.11910 9.66193 6.27926 0.021222 -0.022162 0.027636 3.67730 9.21328 13.84171 -0.005795 0.020182 0.006463 4.65353 7.88023 4.34164 0.015637 0.004653 0.032649 4.29534 8.47306 11.32413 0.162109 -0.059589 0.001141 2.28489 9.10392 4.49575 -0.011357 0.025964 0.035727 1.83880 8.36527 12.16464 -0.011113 0.031001 -0.001029 2.70938 5.61923 8.39061 0.073302 0.017974 -0.073836 0.28934 6.25201 7.65414 -0.020511 0.063711 -0.087006 8.94026 5.19901 15.92998 -0.011117 -0.017765 -0.000119 5.44646 9.61874 2.44216 0.012597 -0.010831 0.014769 5.61774 0.77526 10.33697 0.068195 -0.056603 0.260078 7.97477 1.89250 6.00260 -0.025442 0.022718 0.043275 7.66322 1.96464 13.03175 -0.003824 -0.006257 0.003876 6.34807 2.30089 2.53032 -0.009229 0.026339 0.007397 6.42912 3.15709 9.60395 0.086478 -0.052691 0.208268 8.57548 4.32833 6.63677 -0.011479 -0.088975 -0.032491 9.03605 4.16277 13.72009 0.002651 -0.004815 -0.002166 9.51132 3.20221 4.34874 0.052174 -0.032723 0.004790 9.23204 3.17467 11.40587 1.105319 -0.330320 -1.757470 6.98899 3.94268 4.55149 -0.044376 0.012656 0.015313 6.89398 4.24136 12.04777 0.004523 -0.008379 -0.000424 7.40348 0.94330 8.42361 -0.098458 0.025830 0.087525 6.50846 0.94964 15.22309 -0.009643 0.016910 -0.003083 4.96210 1.80524 7.91040 0.078829 0.018202 0.097784 3.83148 1.48899 15.48463 0.002656 0.005072 -0.011494 5.40975 4.75821 2.47045 -0.007704 -0.002509 -0.007697 5.73783 5.63544 10.25661 -0.198205 0.059964 -0.332271 8.05979 6.77225 5.88408 -0.033003 0.041277 0.007762 8.24461 6.99414 13.69692 0.005888 0.008274 0.003189 6.38818 7.16377 2.51243 0.009270 0.017891 0.014530 6.32809 8.08806 9.62085 -0.015164 0.131311 -0.043244 8.67768 9.19784 6.59030 0.012523 -0.019863 0.023569 8.65693 9.53494 13.90169 -0.001240 0.011182 -0.000252 9.60864 8.12604 4.27782 0.060470 -0.026317 0.024077 9.13650 8.06737 11.37972 -0.624530 0.495636 1.534296 7.09137 8.85605 4.48321 -0.050683 0.037160 0.003560 6.76909 8.82086 12.15923 0.007404 0.002806 0.006184 7.57319 6.05444 8.42243 -0.026346 -0.005078 0.000236 6.52857 5.63555 15.08699 -0.029916 -0.001312 -0.001166 5.07830 6.63346 7.82361 0.013462 0.023167 -0.041927 4.08093 5.71494 15.90631 -0.007870 0.025404 -0.010604 5.58942 3.37153 16.11317 -0.000406 0.028526 -0.011233 5.24362 2.51658 13.55555 -0.007470 -0.017945 0.002283 8.05058 7.54510 16.35094 -0.011584 -0.012556 -0.011376 1.18922 3.57197 15.79105 0.000649 0.001679 0.003950 1.73573 6.27626 14.83330 -0.007762 -0.032034 -0.004502 5.92204 5.41963 17.75066 -0.020415 0.001257 -0.024695 3.55808 6.75269 18.74358 -0.100125 0.055025 -0.040156 1.01464 1.08523 2.51103 0.003127 -0.016240 -0.013576 1.95568 2.89529 1.69761 0.007387 -0.015257 -0.005421 0.94436 5.95778 2.56480 0.010849 0.012292 -0.012041 2.05618 7.67303 1.65822 0.000118 -0.016238 0.000772 5.78160 0.81113 2.52924 0.002284 -0.015362 -0.027700 6.72430 2.56641 1.67514 0.000380 -0.011980 0.003985 5.78424 5.68039 2.53562 0.013017 0.019828 -0.010776 6.77779 7.41649 1.65929 0.004058 -0.018358 0.004834 6.00391 2.17304 13.03346 -0.003301 -0.004290 -0.014994 0.78678 0.11140 14.51645 0.005235 -0.000991 -0.002580 7.47352 8.32182 16.26627 -0.006791 -0.017860 -0.013128 1.47361 2.63740 15.84871 0.010263 -0.006252 0.003928 1.32113 5.93420 15.64589 0.032713 0.012842 0.022520 6.83994 5.27554 18.03352 -0.014617 0.016590 0.028077 4.42112 6.29666 18.78266 -0.009400 0.030449 -0.005851 3.37547 6.75825 17.78364 -0.000292 0.010679 0.164534 ----------------------------------------------------------------------------------- total drift: 0.068365 0.026488 -0.001658 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.2334950944 eV energy without entropy= -847.2450909415 energy(sigma->0) = -847.23736038 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.984 0.501 2.116 4 0.627 0.982 0.503 2.113 5 0.625 0.998 0.530 2.153 6 0.619 0.975 0.509 2.103 7 0.604 0.924 0.472 2.000 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.624 0.972 0.493 2.089 11 0.627 0.983 0.505 2.115 12 0.619 0.980 0.514 2.113 13 0.619 0.975 0.508 2.102 14 0.622 0.982 0.513 2.117 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.621 0.953 0.478 2.051 18 0.629 0.982 0.501 2.112 19 0.622 0.985 0.518 2.125 20 0.617 0.981 0.519 2.118 21 0.636 1.032 0.557 2.225 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.944 0.468 2.031 25 0.629 0.982 0.500 2.112 26 0.616 0.965 0.501 2.082 27 0.617 0.981 0.518 2.116 28 0.602 0.902 0.441 1.944 29 0.624 0.960 0.477 2.061 30 0.627 0.973 0.490 2.090 31 0.625 0.971 0.491 2.087 32 1.239 2.972 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 35 1.237 2.977 0.006 4.220 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.236 3.001 0.006 4.242 40 1.235 2.990 0.006 4.230 41 1.234 2.979 0.005 4.218 42 1.234 2.991 0.005 4.230 43 1.238 3.006 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.004 0.005 4.240 47 1.236 2.962 0.006 4.203 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.234 2.989 0.006 4.229 52 1.238 2.972 0.010 4.220 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.989 0.007 4.236 56 1.235 2.991 0.006 4.231 57 1.233 2.998 0.005 4.236 58 1.234 2.992 0.005 4.231 59 1.233 2.992 0.005 4.229 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.951 0.006 4.198 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.993 0.007 4.242 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.996 0.007 4.244 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.237 2.996 0.006 4.240 75 1.232 3.005 0.005 4.242 76 1.241 2.954 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.244 2.968 0.008 4.219 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.230 2.975 0.005 4.209 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.189 87 1.229 3.009 0.004 4.242 88 1.239 2.961 0.006 4.206 89 1.233 2.995 0.005 4.233 90 1.229 2.979 0.004 4.212 91 1.231 3.008 0.005 4.244 92 1.240 2.983 0.006 4.230 93 1.231 3.007 0.005 4.242 94 1.239 2.973 0.006 4.218 95 1.233 2.988 0.005 4.225 96 1.243 2.986 0.010 4.240 97 1.243 2.956 0.011 4.210 98 1.245 2.959 0.011 4.215 99 1.244 2.960 0.011 4.214 100 1.240 2.964 0.010 4.215 101 1.250 2.933 0.015 4.198 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.146 0.006 0.000 0.153 111 0.147 0.006 0.000 0.154 112 0.152 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.157 115 0.152 0.006 0.000 0.158 116 0.155 0.006 0.000 0.161 117 0.156 0.006 0.000 0.162 -------------------------------------------------- tot 108.13 239.33 16.13 363.59 total amount of memory used by VASP MPI-rank0 426154. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12088. 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): 1022.769 User time (sec): 833.895 System time (sec): 188.874 Elapsed time (sec): 1024.291 Maximum memory used (kb): 943940. Average memory used (kb): N/A Minor page faults: 295572 Major page faults: 0 Voluntary context switches: 22402