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 15:18:59 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 1.66 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 0.840 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 0.818 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 0.843 0.855 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 0.216 0.647- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.566 0.514 0.693- 92 1.63 100 1.64 94 1.64 95 1.64 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 0.552- 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 0.595- 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 0.407 0.513- 5 1.60 7 1.64 44 0.268 0.070 0.356- 1 1.63 2 1.63 45 0.151 0.068 0.638- 111 0.98 3 1.63 46 0.015 0.144 0.336- 16 1.62 1 1.62 47 0.897 0.229 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 0.567- 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 0.378 0.945 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- 26 1.62 14 1.62 58 0.234 0.934 0.192- 13 1.62 11 1.63 59 0.189 0.859 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 0.201 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 0.098 0.650- 17 1.65 30 1.67 77 0.509 0.185 0.338- 15 1.62 2 1.62 78 0.393 0.152 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 0.845 0.717 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 0.978 0.594- 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 0.669 0.579 0.645- 24 1.63 31 1.63 93 0.521 0.681 0.334- 22 1.62 9 1.62 94 0.418 0.587 0.679- 31 1.64 10 1.66 95 0.573 0.346 0.688- 30 1.62 31 1.64 96 0.539 0.259 0.579- 110 0.98 30 1.65 97 0.827 0.775 0.698- 112 0.97 24 1.64 98 0.122 0.367 0.674- 113 0.98 29 1.62 99 0.177 0.644 0.633- 114 0.97 10 1.63 100 0.609 0.554 0.758- 115 0.97 31 1.64 101 0.364 0.694 0.799- 117 0.96 116 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 0.557- 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 0.677- 98 0.98 114 0.133 0.609 0.667- 99 0.97 115 0.704 0.540 0.770- 100 0.97 116 0.452 0.645 0.801- 101 0.98 117 0.346 0.694 0.759- 101 0.96 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 0.301898500 0.087546220 0.608298760 0.101505090 0.394800890 0.149396730 0.094500930 0.379254990 0.462287630 0.352544350 0.368142890 0.228349920 0.346212350 0.344101260 0.536058740 0.129931190 0.628481880 0.381694370 0.380687870 0.621551870 0.306382490 0.331658830 0.588650970 0.618346210 0.114591750 0.893315570 0.146303740 0.089363040 0.873287100 0.463284370 0.360695780 0.869046620 0.228215260 0.347942770 0.837512860 0.539417590 0.625871170 0.170492830 0.386450170 0.870542010 0.096205750 0.307921610 0.814897070 0.121310100 0.616666670 0.597741670 0.366303200 0.148258790 0.601094730 0.421982620 0.460705990 0.847977380 0.344851180 0.229207620 0.840299000 0.353006540 0.535862240 0.633249870 0.676118660 0.384866170 0.876939460 0.601922530 0.304795670 0.818155540 0.654453650 0.649473080 0.605048260 0.866828810 0.147321180 0.591114920 0.922174830 0.462946460 0.858074970 0.847602800 0.226156010 0.843355690 0.855340820 0.544393300 0.965575120 0.385767160 0.651270600 0.543593320 0.215573360 0.647236330 0.566470640 0.514242820 0.692895660 0.072547710 0.014514230 0.103073870 0.082462280 0.028032950 0.438210170 0.302433900 0.240054190 0.268136210 0.297267590 0.185517610 0.551564450 0.155377600 0.267973470 0.107323060 0.157147340 0.275867080 0.414711210 0.419133920 0.488873600 0.267613630 0.360973400 0.435065170 0.594567060 0.466145670 0.308220310 0.183813540 0.449404890 0.374230920 0.480382830 0.223678930 0.434804240 0.194128540 0.200257640 0.407261510 0.512994590 0.268303470 0.069554680 0.356021960 0.151476180 0.068384890 0.637520450 0.014977020 0.143995640 0.335854020 0.896912280 0.229459720 0.658726560 0.051752090 0.519632810 0.109437080 0.071863500 0.526388760 0.430994670 0.309286780 0.741453380 0.267959750 0.384135170 0.688756140 0.566505970 0.166765770 0.761914780 0.106381600 0.145008760 0.777587070 0.411852740 0.422718310 0.991544910 0.268027310 0.377761790 0.945310600 0.590937690 0.477563390 0.808700190 0.185321140 0.440804600 0.869538620 0.483365540 0.234484590 0.934279950 0.191899200 0.188874430 0.859260820 0.519228450 0.278047300 0.576667420 0.358149440 0.029693650 0.641605210 0.326713360 0.917420430 0.533989990 0.679902370 0.558936860 0.987112910 0.104242560 0.576514180 0.079560130 0.441229100 0.818402230 0.194216080 0.256218100 0.786282680 0.201258810 0.556194630 0.651463830 0.236125840 0.108005680 0.659781030 0.323992910 0.409940360 0.880049050 0.444190060 0.283287380 0.926690980 0.427086500 0.585686350 0.976088160 0.328623690 0.185624160 0.947427580 0.325797120 0.486854530 0.717237120 0.404613360 0.194278260 0.707433150 0.435150130 0.514225490 0.759774050 0.096805540 0.359557990 0.667704360 0.097955110 0.649982440 0.509230030 0.185260820 0.337651730 0.393358660 0.152354740 0.661114380 0.555169270 0.488305960 0.105449850 0.588838090 0.578330570 0.437799000 0.827126940 0.694994720 0.251159150 0.845105680 0.717498990 0.584804620 0.655579720 0.735173520 0.107241830 0.649412750 0.830028500 0.410661540 0.890537430 0.943917800 0.281303810 0.887944000 0.978268350 0.593518150 0.986075910 0.833925820 0.182596780 0.937623570 0.827905250 0.485738310 0.727744020 0.908842650 0.191363940 0.694681080 0.905309750 0.519014750 0.777189760 0.621330640 0.359507640 0.669101680 0.579132690 0.644914590 0.521155360 0.680751250 0.333947090 0.418038530 0.586817050 0.679338620 0.572513820 0.346037470 0.688315520 0.538679480 0.259455940 0.579059010 0.826791960 0.775172630 0.697909190 0.121623100 0.366721550 0.674152110 0.177349130 0.644001090 0.632680810 0.608729210 0.553750040 0.758454290 0.363770900 0.693594210 0.799232390 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 0.616045670 0.223241270 0.556678430 0.081001630 0.011328340 0.619681880 0.766971910 0.854462690 0.694401170 0.151014180 0.270871780 0.676578480 0.132951490 0.608873900 0.666947630 0.703846310 0.540058500 0.769575510 0.452173170 0.645338040 0.801031860 0.345736780 0.694351220 0.758793850 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 0.30189850 0.08754622 0.60829876 0.10150509 0.39480089 0.14939673 0.09450093 0.37925499 0.46228763 0.35254435 0.36814289 0.22834992 0.34621235 0.34410126 0.53605874 0.12993119 0.62848188 0.38169437 0.38068787 0.62155187 0.30638249 0.33165883 0.58865097 0.61834621 0.11459175 0.89331557 0.14630374 0.08936304 0.87328710 0.46328437 0.36069578 0.86904662 0.22821526 0.34794277 0.83751286 0.53941759 0.62587117 0.17049283 0.38645017 0.87054201 0.09620575 0.30792161 0.81489707 0.12131010 0.61666667 0.59774167 0.36630320 0.14825879 0.60109473 0.42198262 0.46070599 0.84797738 0.34485118 0.22920762 0.84029900 0.35300654 0.53586224 0.63324987 0.67611866 0.38486617 0.87693946 0.60192253 0.30479567 0.81815554 0.65445365 0.64947308 0.60504826 0.86682881 0.14732118 0.59111492 0.92217483 0.46294646 0.85807497 0.84760280 0.22615601 0.84335569 0.85534082 0.54439330 0.96557512 0.38576716 0.65127060 0.54359332 0.21557336 0.64723633 0.56647064 0.51424282 0.69289566 0.07254771 0.01451423 0.10307387 0.08246228 0.02803295 0.43821017 0.30243390 0.24005419 0.26813621 0.29726759 0.18551761 0.55156445 0.15537760 0.26797347 0.10732306 0.15714734 0.27586708 0.41471121 0.41913392 0.48887360 0.26761363 0.36097340 0.43506517 0.59456706 0.46614567 0.30822031 0.18381354 0.44940489 0.37423092 0.48038283 0.22367893 0.43480424 0.19412854 0.20025764 0.40726151 0.51299459 0.26830347 0.06955468 0.35602196 0.15147618 0.06838489 0.63752045 0.01497702 0.14399564 0.33585402 0.89691228 0.22945972 0.65872656 0.05175209 0.51963281 0.10943708 0.07186350 0.52638876 0.43099467 0.30928678 0.74145338 0.26795975 0.38413517 0.68875614 0.56650597 0.16676577 0.76191478 0.10638160 0.14500876 0.77758707 0.41185274 0.42271831 0.99154491 0.26802731 0.37776179 0.94531060 0.59093769 0.47756339 0.80870019 0.18532114 0.44080460 0.86953862 0.48336554 0.23448459 0.93427995 0.19189920 0.18887443 0.85926082 0.51922845 0.27804730 0.57666742 0.35814944 0.02969365 0.64160521 0.32671336 0.91742043 0.53398999 0.67990237 0.55893686 0.98711291 0.10424256 0.57651418 0.07956013 0.44122910 0.81840223 0.19421608 0.25621810 0.78628268 0.20125881 0.55619463 0.65146383 0.23612584 0.10800568 0.65978103 0.32399291 0.40994036 0.88004905 0.44419006 0.28328738 0.92669098 0.42708650 0.58568635 0.97608816 0.32862369 0.18562416 0.94742758 0.32579712 0.48685453 0.71723712 0.40461336 0.19427826 0.70743315 0.43515013 0.51422549 0.75977405 0.09680554 0.35955799 0.66770436 0.09795511 0.64998244 0.50923003 0.18526082 0.33765173 0.39335866 0.15235474 0.66111438 0.55516927 0.48830596 0.10544985 0.58883809 0.57833057 0.43779900 0.82712694 0.69499472 0.25115915 0.84510568 0.71749899 0.58480462 0.65557972 0.73517352 0.10724183 0.64941275 0.83002850 0.41066154 0.89053743 0.94391780 0.28130381 0.88794400 0.97826835 0.59351815 0.98607591 0.83392582 0.18259678 0.93762357 0.82790525 0.48573831 0.72774402 0.90884265 0.19136394 0.69468108 0.90530975 0.51901475 0.77718976 0.62133064 0.35950764 0.66910168 0.57913269 0.64491459 0.52115536 0.68075125 0.33394709 0.41803853 0.58681705 0.67933862 0.57251382 0.34603747 0.68831552 0.53867948 0.25945594 0.57905901 0.82679196 0.77517263 0.69790919 0.12162310 0.36672155 0.67415211 0.17734913 0.64400109 0.63268081 0.60872921 0.55375004 0.75845429 0.36377090 0.69359421 0.79923239 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 0.61604567 0.22324127 0.55667843 0.08100163 0.01132834 0.61968188 0.76697191 0.85446269 0.69440117 0.15101418 0.27087178 0.67657848 0.13295149 0.60887390 0.66694763 0.70384631 0.54005850 0.76957551 0.45217317 0.64533804 0.80103186 0.34573678 0.69435122 0.75879385 position of ions in cartesian coordinates (Angst): 1.25824390 1.24101145 9.03690520 3.65212271 1.18155697 7.18929855 2.94179559 0.85307838 14.25102869 0.98909808 3.84706621 3.50001878 0.92084730 3.69558198 10.83032666 3.43530496 3.58730213 5.34970885 3.37360393 3.35303279 12.55861262 1.26609109 6.12412855 8.94221356 3.70954443 6.05660032 7.17783093 3.23178977 5.73600342 14.48641714 1.11661868 8.70475278 3.42755720 0.87078206 8.50958895 10.85367797 3.51473510 8.46826836 5.34655408 3.39046569 8.16099331 12.63730268 6.09868896 1.66133669 9.05363092 8.48283992 0.93745961 7.21388894 7.94061782 1.18208443 14.44706941 5.82458611 3.56937560 3.47335949 5.85725940 4.11193368 10.79327251 8.26296294 3.36034025 5.36980277 8.18814235 3.43980869 12.55400908 6.17058937 6.58831658 9.01652147 8.54517872 5.86532575 7.14065542 7.97236939 6.37720579 15.21564749 5.89578386 8.44665731 3.45139346 5.76001294 8.98596664 10.84576152 8.36135709 8.25931292 5.29831063 8.21792772 8.33471466 12.75387203 9.40887295 3.75903865 15.25775921 5.29694726 2.10061580 15.16324562 5.51987119 5.01094660 16.23293780 0.70692810 0.14143130 2.41478164 0.80353884 0.27316204 10.26624764 2.94701270 2.33916484 6.28180932 2.89667052 1.80774296 12.92187543 1.51404906 2.61121924 2.51433031 1.53129397 2.68813710 9.71572152 4.08417504 4.76374080 6.26956649 3.51744032 4.23941424 13.92932682 4.54227258 3.00339733 4.30632479 4.37914506 3.64662584 11.25425522 2.17959907 4.23687165 4.54798131 1.95137453 3.96848648 12.01827310 2.61443487 0.67776306 8.34076855 1.47603237 0.66636425 14.93562510 0.14594088 1.40313959 7.86828051 8.73980027 2.23592894 15.43243506 0.50428893 5.06346838 2.56385689 0.70026094 5.12930052 10.09720521 3.01378936 7.22495900 6.27767528 3.74313602 6.71146023 13.27192058 1.62501903 7.42434143 2.49227408 1.41301176 7.57705724 9.64875420 4.11910248 9.66193090 6.27925805 3.68103177 9.21140899 13.84429910 4.65353049 7.88023344 4.34164437 4.29534108 8.47306257 11.32413319 2.28489288 9.10392280 4.49575305 1.84045289 8.37291239 12.16431797 2.70938187 5.61923187 8.39061047 0.28934443 6.25200648 7.65413605 8.93963824 5.20336934 15.92853516 5.44645962 9.61874407 2.44216134 5.61773865 0.77525937 10.33697416 7.97477322 1.89250363 6.00259566 7.66179004 1.96113025 13.03034981 6.34807203 2.30088575 2.53032251 6.42911749 3.15709059 9.60395157 8.57547956 4.32833009 6.63676609 9.02997345 4.16166752 13.72127239 9.51131538 3.20221439 4.34874342 9.23203752 3.17467139 11.40587214 6.98898801 3.94268206 4.55148891 6.89345499 4.24024211 12.04711023 7.40348147 0.94330416 8.42360953 6.50632495 0.95450594 15.22758061 4.96210037 1.80524071 7.91039668 3.83301266 1.48459334 15.48837614 5.40974702 4.75820953 2.47044534 5.73782678 5.63543814 10.25661488 8.05978958 6.77225095 5.88407620 8.23498018 6.99153976 13.70061550 6.38817858 7.16376603 2.51242728 6.32808565 8.08806331 9.62084715 8.67768169 9.19783710 6.59029564 8.65241048 9.53255985 13.90475329 9.60863921 8.12604005 4.27781893 9.13650411 8.06737369 11.37972169 7.09137061 8.85605361 4.48321315 6.76919474 8.82162790 12.15931148 7.57318572 6.05444458 8.42242995 6.51994088 5.64325425 15.10885264 5.07830460 6.63345802 7.82360556 4.07350121 5.71813312 15.91532780 5.57875787 3.37189984 16.12563574 5.24906523 2.52822171 13.56600919 8.05652543 7.55353016 16.35039317 1.18513441 3.57345213 15.79381990 1.72814667 6.27535270 14.82224356 5.93165222 5.39591759 17.76882440 3.54470006 6.75860393 18.72416068 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 6.00294614 2.17533437 13.04168412 0.78930580 0.11038697 14.51770879 7.47361972 8.32615788 16.26820840 1.47153049 2.63946130 15.85066412 1.29552186 5.93306212 15.62503565 6.85850368 5.26250284 18.02936878 4.40612006 6.28838037 18.76631809 3.36896982 6.76598048 17.77677950 -------------------------------------------------------------------------------------------------------- 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 1352 (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) : 0.4232037E+04 (-0.2386406E+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 = 45938.69965123 -Hartree energ DENC = -76043.50343563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.83982640 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00760046 eigenvalues EBANDS = -1936.05100074 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4232.03735720 eV energy without entropy = 4232.04495767 energy(sigma->0) = 4232.03989069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4662681E+04 (-0.4559698E+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 = 45938.69965123 -Hartree energ DENC = -76043.50343563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.83982640 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02084786 eigenvalues EBANDS = -6598.76090245 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.64409618 eV energy without entropy = -430.66494404 energy(sigma->0) = -430.65104547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5128628E+03 (-0.5106466E+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 = 45938.69965123 -Hartree energ DENC = -76043.50343563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.83982640 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01269659 eigenvalues EBANDS = -7111.61559859 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.50694359 eV energy without entropy = -943.51964018 energy(sigma->0) = -943.51117578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1221814E+02 (-0.1217331E+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 = 45938.69965123 -Hartree energ DENC = -76043.50343563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.83982640 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01257596 eigenvalues EBANDS = -7123.83361865 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.72508428 eV energy without entropy = -955.73766024 energy(sigma->0) = -955.72927627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.3951113E+00 (-0.3945708E+00) number of electron 559.9999932 magnetization augmentation part 51.8876455 magnetization Broyden mixing: rms(total) = 0.81252E+01 rms(broyden)= 0.81196E+01 rms(prec ) = 0.84368E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.69965123 -Hartree energ DENC = -76043.50343563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.83982640 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01254192 eigenvalues EBANDS = -7124.22869593 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -956.12019559 eV energy without entropy = -956.13273752 energy(sigma->0) = -956.12437624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080714E+03 (-0.4710077E+02) number of electron 559.9999944 magnetization augmentation part 42.2441452 magnetization Broyden mixing: rms(total) = 0.37636E+01 rms(broyden)= 0.37613E+01 rms(prec ) = 0.37964E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1346 1.1346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.69965123 -Hartree energ DENC = -77348.80651792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.82046371 PAW double counting = 45916.55451126 -45519.92284629 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5771.12282998 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -848.04880119 eV energy without entropy = -848.06039700 energy(sigma->0) = -848.05266646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4686888E+00 (-0.1437870E+01) number of electron 559.9999945 magnetization augmentation part 41.5647017 magnetization Broyden mixing: rms(total) = 0.14621E+01 rms(broyden)= 0.14619E+01 rms(prec ) = 0.14901E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2792 1.2792 1.2792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.69965123 -Hartree energ DENC = -77557.09109468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.98139425 PAW double counting = 65580.66143251 -65183.69920935 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5573.86105318 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.58011238 eV energy without entropy = -847.59170822 energy(sigma->0) = -847.58397766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3372261E+00 (-0.9555162E-01) number of electron 559.9999945 magnetization augmentation part 41.7782520 magnetization Broyden mixing: rms(total) = 0.59251E+00 rms(broyden)= 0.59250E+00 rms(prec ) = 0.60980E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5586 1.0867 1.0867 2.5023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.69965123 -Hartree energ DENC = -77654.27442859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.96497057 PAW double counting = 75641.58160356 -75244.67253017 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5480.27091974 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.24288631 eV energy without entropy = -847.25448215 energy(sigma->0) = -847.24675159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4610926E-01 (-0.4105919E-01) number of electron 559.9999945 magnetization augmentation part 41.7035799 magnetization Broyden mixing: rms(total) = 0.85702E-01 rms(broyden)= 0.85658E-01 rms(prec ) = 0.96269E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5025 2.5209 1.0380 1.0380 1.4131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.69965123 -Hartree energ DENC = -77778.50700408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.88119923 PAW double counting = 83484.63742239 -83088.30276678 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5361.33404589 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19677705 eV energy without entropy = -847.20837289 energy(sigma->0) = -847.20064233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.6384347E-02 (-0.7047910E-02) number of electron 559.9999945 magnetization augmentation part 41.6604225 magnetization Broyden mixing: rms(total) = 0.58699E-01 rms(broyden)= 0.58670E-01 rms(prec ) = 0.66993E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3881 2.5544 1.6771 1.0282 1.0282 0.6527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.69965123 -Hartree energ DENC = -77801.68165601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.43112516 PAW double counting = 83035.50693100 -82639.13587784 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5338.75210177 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20316139 eV energy without entropy = -847.21475724 energy(sigma->0) = -847.20702667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.2100239E-03 (-0.6493304E-03) number of electron 559.9999945 magnetization augmentation part 41.6739024 magnetization Broyden mixing: rms(total) = 0.32997E-01 rms(broyden)= 0.32994E-01 rms(prec ) = 0.41935E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4774 2.5004 2.2644 1.0301 1.0301 1.0197 1.0197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.69965123 -Hartree energ DENC = -77812.48917560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.53593706 PAW double counting = 82822.87480078 -82426.42189784 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5328.13103384 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20295137 eV energy without entropy = -847.21454721 energy(sigma->0) = -847.20681665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.1441066E-02 (-0.7029292E-03) number of electron 559.9999945 magnetization augmentation part 41.6745970 magnetization Broyden mixing: rms(total) = 0.11707E-01 rms(broyden)= 0.11695E-01 rms(prec ) = 0.20791E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5060 2.9611 2.5193 1.1488 1.1488 0.9000 0.9319 0.9319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.69965123 -Hartree energ DENC = -77829.45012264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67461473 PAW double counting = 82505.65326753 -82109.13402746 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5311.37654267 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20439244 eV energy without entropy = -847.21598828 energy(sigma->0) = -847.20825772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.3414934E-02 (-0.4356953E-03) number of electron 559.9999945 magnetization augmentation part 41.6797353 magnetization Broyden mixing: rms(total) = 0.13439E-01 rms(broyden)= 0.13434E-01 rms(prec ) = 0.17571E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5046 3.1321 2.5401 1.1526 1.1526 1.1458 1.1458 0.8840 0.8840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.69965123 -Hartree energ DENC = -77842.00333184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74513885 PAW double counting = 82411.86193240 -82015.29506662 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5298.94489822 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20780737 eV energy without entropy = -847.21940321 energy(sigma->0) = -847.21167265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.4010475E-02 (-0.2803926E-03) number of electron 559.9999945 magnetization augmentation part 41.6789519 magnetization Broyden mixing: rms(total) = 0.93616E-02 rms(broyden)= 0.93533E-02 rms(prec ) = 0.12244E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6036 3.5106 2.4394 2.2413 1.1364 1.1364 0.8936 1.0304 1.0220 1.0220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.69965123 -Hartree energ DENC = -77849.23289702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77121789 PAW double counting = 82461.13185595 -82064.56494349 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5291.74546926 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21181784 eV energy without entropy = -847.22341369 energy(sigma->0) = -847.21568313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.4906445E-02 (-0.1225515E-03) number of electron 559.9999945 magnetization augmentation part 41.6769792 magnetization Broyden mixing: rms(total) = 0.35979E-02 rms(broyden)= 0.35917E-02 rms(prec ) = 0.53771E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7162 4.8421 2.7792 2.4844 1.0800 1.0800 1.0868 1.0868 0.9215 0.9215 0.8800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.69965123 -Hartree energ DENC = -77857.83452646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80464012 PAW double counting = 82560.10408951 -82163.54495280 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5283.17439273 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21672429 eV energy without entropy = -847.22832014 energy(sigma->0) = -847.22058957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.2209959E-02 (-0.4074498E-04) number of electron 559.9999945 magnetization augmentation part 41.6756738 magnetization Broyden mixing: rms(total) = 0.36610E-02 rms(broyden)= 0.36596E-02 rms(prec ) = 0.43248E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7143 5.3498 2.8274 2.4697 1.0190 1.0190 1.0256 1.0256 1.1897 1.1222 0.8514 0.9576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.69965123 -Hartree energ DENC = -77861.89580221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80928158 PAW double counting = 82574.89421939 -82178.33916460 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5279.11588648 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21893425 eV energy without entropy = -847.23053009 energy(sigma->0) = -847.22279953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1053554E-02 (-0.1910769E-04) number of electron 559.9999945 magnetization augmentation part 41.6758585 magnetization Broyden mixing: rms(total) = 0.24635E-02 rms(broyden)= 0.24619E-02 rms(prec ) = 0.29357E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7299 5.6654 2.8289 2.4569 1.3431 1.3431 1.2774 1.0556 1.0556 0.8747 0.8747 0.9917 0.9917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.69965123 -Hartree energ DENC = -77862.97745176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80437283 PAW double counting = 82559.36375828 -82162.80921437 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5278.02987085 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21998780 eV energy without entropy = -847.23158365 energy(sigma->0) = -847.22385309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2346 total energy-change (2. order) :-0.7293886E-03 (-0.2712190E-05) number of electron 559.9999945 magnetization augmentation part 41.6760974 magnetization Broyden mixing: rms(total) = 0.13399E-02 rms(broyden)= 0.13397E-02 rms(prec ) = 0.17091E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8734 6.9079 3.2404 2.5411 2.4740 0.9672 0.9672 1.1810 1.1810 1.0446 1.0446 0.8655 0.9702 0.9702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.69965123 -Hartree energ DENC = -77863.65008416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80116227 PAW double counting = 82548.92026678 -82152.36649931 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5277.35398085 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22071719 eV energy without entropy = -847.23231304 energy(sigma->0) = -847.22458247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.5524561E-03 (-0.4045165E-05) number of electron 559.9999945 magnetization augmentation part 41.6764452 magnetization Broyden mixing: rms(total) = 0.73019E-03 rms(broyden)= 0.72950E-03 rms(prec ) = 0.87514E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8621 7.1058 3.4192 2.6170 2.4791 1.2482 1.2482 0.9883 0.9883 1.0306 1.0306 0.8706 0.8706 1.0867 1.0867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.69965123 -Hartree energ DENC = -77864.35427282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79849982 PAW double counting = 82541.93328699 -82145.38026787 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.64693385 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22126965 eV energy without entropy = -847.23286549 energy(sigma->0) = -847.22513493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.9512335E-04 (-0.3251734E-05) number of electron 559.9999945 magnetization augmentation part 41.6761685 magnetization Broyden mixing: rms(total) = 0.68240E-03 rms(broyden)= 0.68124E-03 rms(prec ) = 0.75736E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8223 7.3660 3.5527 2.8074 2.4764 1.2598 1.2598 0.9834 0.9834 1.1254 1.1254 0.9102 0.9102 0.9616 0.8067 0.8067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.69965123 -Hartree energ DENC = -77864.49098563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80140957 PAW double counting = 82543.47862355 -82146.92545473 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.51337560 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22136477 eV energy without entropy = -847.23296062 energy(sigma->0) = -847.22523005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3303924E-04 (-0.3428292E-06) number of electron 559.9999945 magnetization augmentation part 41.6763148 magnetization Broyden mixing: rms(total) = 0.59455E-03 rms(broyden)= 0.59451E-03 rms(prec ) = 0.64250E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8263 7.4230 3.7640 2.8256 2.4503 1.6253 1.2693 1.2693 1.0546 1.0546 0.8583 0.9003 0.9003 0.9729 0.9729 0.9401 0.9401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.69965123 -Hartree energ DENC = -77864.54045548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80111317 PAW double counting = 82542.82481899 -82146.27060150 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.46469105 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22139781 eV energy without entropy = -847.23299366 energy(sigma->0) = -847.22526309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1951970E-04 (-0.2049010E-06) number of electron 559.9999945 magnetization augmentation part 41.6763439 magnetization Broyden mixing: rms(total) = 0.28092E-03 rms(broyden)= 0.28081E-03 rms(prec ) = 0.31543E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9055 7.8370 4.6854 2.9349 2.4933 2.2326 1.2501 1.2501 0.9898 0.9898 1.0106 1.0106 1.0245 1.0245 0.8650 0.8650 0.9652 0.9652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.69965123 -Hartree energ DENC = -77864.58205354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80172877 PAW double counting = 82545.02927634 -82148.47452707 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.42425991 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22141733 eV energy without entropy = -847.23301318 energy(sigma->0) = -847.22528261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.8284151E-05 (-0.1645935E-06) number of electron 559.9999945 magnetization augmentation part 41.6763439 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.69965123 -Hartree energ DENC = -77864.64309055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80232314 PAW double counting = 82545.59626328 -82149.04124261 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.36409695 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22142561 eV energy without entropy = -847.23302146 energy(sigma->0) = -847.22529090 -------------------------------------------------------------------------------------------------------- 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 -90.3109 2 -90.2991 3 -90.2439 4 -89.9482 5 -90.0581 6 -90.2172 7 -90.4238 8 -90.1713 9 -90.2374 10 -90.2113 11 -89.9189 12 -90.4426 13 -90.2038 14 -90.3723 15 -90.4600 16 -90.2805 17 -91.1935 18 -89.9648 19 -90.4023 20 -90.1888 21 -90.4785 22 -90.2421 23 -90.1681 24 -90.6483 25 -89.9421 26 -90.5905 27 -90.1820 28 -91.2011 29 -90.7858 30 -90.7017 31 -90.5002 32 -75.4332 33 -76.3265 34 -76.1491 35 -76.0000 36 -76.4488 37 -76.1212 38 -76.1397 39 -75.9607 40 -76.0574 41 -76.2376 42 -76.0648 43 -75.6986 44 -76.1962 45 -76.3139 46 -76.1974 47 -76.7561 48 -75.4629 49 -75.9619 50 -76.0984 51 -76.2176 52 -76.4129 53 -76.1936 54 -76.1570 55 -76.2168 56 -76.0440 57 -76.3507 58 -76.0437 59 -76.3574 60 -76.1134 61 -76.0653 62 -76.5027 63 -75.4656 64 -76.5207 65 -76.1315 66 -76.9467 67 -76.5048 68 -76.4340 69 -76.1134 70 -76.6032 71 -76.0673 72 -76.3738 73 -76.0526 74 -76.5566 75 -76.2746 76 -76.7848 77 -76.2912 78 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----------------------------------------------------------------------------------- 1.25824 1.24101 9.03691 0.020585 0.091631 0.062289 3.65212 1.18156 7.18930 -0.085387 -0.053586 -0.084206 2.94180 0.85308 14.25103 0.016773 0.000921 0.016589 0.98910 3.84707 3.50002 -0.006714 -0.017583 -0.035568 0.92085 3.69558 10.83033 -0.040910 0.533651 -0.583450 3.43530 3.58730 5.34971 -0.010806 0.013196 -0.086167 3.37360 3.35303 12.55861 -0.027385 -0.025975 -0.030904 1.26609 6.12413 8.94221 -0.112421 -0.222710 0.237519 3.70954 6.05660 7.17783 -0.033490 0.002505 0.036220 3.23179 5.73600 14.48642 0.039153 -0.026815 0.067979 1.11662 8.70475 3.42756 0.001112 -0.009447 -0.043542 0.87078 8.50959 10.85368 0.429601 -0.258868 -0.029116 3.51474 8.46827 5.34655 -0.020559 -0.032260 -0.095206 3.39047 8.16099 12.63730 -0.008415 0.066998 -0.037106 6.09869 1.66134 9.05363 0.034883 -0.040708 -0.232896 8.48284 0.93746 7.21389 0.067292 -0.037196 -0.119342 7.94062 1.18208 14.44707 -0.013520 -0.003157 0.021106 5.82459 3.56938 3.47336 0.043860 -0.007624 -0.016031 5.85726 4.11193 10.79327 -0.263380 0.861350 -0.193818 8.26296 3.36034 5.36980 0.009258 0.068368 -0.090703 8.18814 3.43981 12.55401 0.011789 0.010070 0.014408 6.17059 6.58832 9.01652 -0.060896 -0.083182 0.101874 8.54518 5.86533 7.14066 0.075544 0.015631 0.012913 7.97237 6.37721 15.21565 -0.000845 0.006100 0.009651 5.89578 8.44666 3.45139 0.049331 -0.008960 0.000535 5.76001 8.98597 10.84576 0.402470 -0.653713 0.578330 8.36136 8.25931 5.29831 0.011049 0.002951 -0.110004 8.21793 8.33471 12.75387 0.009995 -0.001708 0.014283 9.40887 3.75904 15.25776 -0.013792 0.008777 -0.004118 5.29695 2.10062 15.16325 0.028031 -0.023125 -0.014591 5.51987 5.01095 16.23294 -0.208615 0.052262 -0.148168 0.70693 0.14143 2.41478 -0.016975 -0.015052 0.022649 0.80354 0.27316 10.26625 -0.102530 -0.023426 -0.001792 2.94701 2.33916 6.28181 0.005379 0.006743 0.037424 2.89667 1.80774 12.92188 -0.012655 0.029618 -0.026137 1.51405 2.61122 2.51433 0.000593 0.037605 0.011854 1.53129 2.68814 9.71572 -0.030010 -0.177601 -0.068393 4.08418 4.76374 6.26957 0.021205 -0.068735 -0.005918 3.51744 4.23941 13.92933 -0.015270 0.023885 -0.005447 4.54227 3.00340 4.30632 0.032415 -0.020666 0.012241 4.37915 3.64663 11.25426 -0.476354 -0.667487 1.137375 2.17960 4.23687 4.54798 -0.037585 0.019709 0.021301 1.95137 3.96849 12.01827 0.021439 0.001430 0.009239 2.61443 0.67776 8.34077 0.025022 -0.005553 -0.011580 1.47603 0.66636 14.93563 0.001323 0.001609 0.008494 0.14594 1.40314 7.86828 -0.034842 0.024754 -0.018033 8.73980 2.23593 15.43244 -0.000660 -0.000659 -0.004670 0.50429 5.06347 2.56386 -0.008785 -0.017682 0.024005 0.70026 5.12930 10.09721 -0.301851 0.179402 -0.499108 3.01379 7.22496 6.27768 -0.012450 0.050894 -0.007700 3.74314 6.71146 13.27192 -0.026588 -0.040184 -0.014652 1.62502 7.42434 2.49227 0.003308 0.006901 0.024601 1.41301 7.57706 9.64875 -0.049109 0.131333 0.003249 4.11910 9.66193 6.27926 0.020987 -0.022795 0.026925 3.68103 9.21141 13.84430 -0.013063 0.000328 -0.012052 4.65353 7.88023 4.34164 0.015362 0.004512 0.032554 4.29534 8.47306 11.32413 0.153974 -0.073388 0.027007 2.28489 9.10392 4.49575 -0.011687 0.025809 0.035511 1.84045 8.37291 12.16432 -0.000559 -0.003904 0.015033 2.70938 5.61923 8.39061 0.071173 0.018261 -0.072256 0.28934 6.25201 7.65414 -0.019361 0.063651 -0.084677 8.93964 5.20337 15.92854 -0.000434 -0.056278 0.006012 5.44646 9.61874 2.44216 0.012346 -0.010870 0.014685 5.61774 0.77526 10.33697 0.068682 -0.057078 0.258692 7.97477 1.89250 6.00260 -0.025709 0.023130 0.042680 7.66179 1.96113 13.03035 0.003016 0.005689 -0.002104 6.34807 2.30089 2.53032 -0.009449 0.026354 0.007366 6.42912 3.15709 9.60395 0.086643 -0.053079 0.205031 8.57548 4.32833 6.63677 -0.011358 -0.088221 -0.032059 9.02997 4.16167 13.72127 0.009240 -0.004538 -0.005692 9.51132 3.20221 4.34874 0.052058 -0.032571 0.004656 9.23204 3.17467 11.40587 1.100864 -0.329313 -1.746997 6.98899 3.94268 4.55149 -0.044501 0.012801 0.015313 6.89345 4.24024 12.04711 0.010781 -0.000106 0.010117 7.40348 0.94330 8.42361 -0.098086 0.025654 0.086668 6.50632 0.95451 15.22758 0.025779 0.001355 -0.013653 4.96210 1.80524 7.91040 0.078329 0.018204 0.096655 3.83301 1.48459 15.48838 -0.037329 0.003643 -0.008600 5.40975 4.75821 2.47045 -0.007964 -0.002443 -0.007692 5.73783 5.63544 10.25661 -0.196910 0.062074 -0.332288 8.05979 6.77225 5.88408 -0.032940 0.040883 0.008175 8.23498 6.99154 13.70062 0.013296 0.034867 -0.059922 6.38818 7.16377 2.51243 0.009023 0.017904 0.014505 6.32809 8.08806 9.62085 -0.013215 0.129858 -0.043737 8.67768 9.19784 6.59030 0.012321 -0.020558 0.023100 8.65241 9.53256 13.90475 0.009121 -0.008546 -0.013996 9.60864 8.12604 4.27782 0.060301 -0.026456 0.023977 9.13650 8.06737 11.37972 -0.648443 0.475073 1.585949 7.09137 8.85605 4.48321 -0.050858 0.037036 0.003475 6.76919 8.82163 12.15931 -0.005765 -0.006486 -0.004611 7.57319 6.05444 8.42243 -0.025663 -0.005251 0.000211 6.51994 5.64325 15.10885 0.043529 0.016567 -0.058968 5.07830 6.63346 7.82361 0.013017 0.022875 -0.042020 4.07350 5.71813 15.91533 0.119212 -0.059400 -0.005546 5.57876 3.37190 16.12564 0.022075 0.016067 -0.015725 5.24907 2.52822 13.56601 -0.031960 -0.002274 -0.037494 8.05653 7.55353 16.35039 -0.021185 -0.020214 0.003046 1.18513 3.57345 15.79382 0.013676 0.011995 0.004061 1.72815 6.27535 14.82224 0.015299 -0.023915 -0.014915 5.93165 5.39592 17.76882 -0.020862 0.070201 0.064619 3.54470 6.75860 18.72416 0.285683 -0.094489 0.616577 1.01464 1.08523 2.51103 0.002907 -0.016254 -0.013625 1.95568 2.89529 1.69761 0.007174 -0.015287 -0.005426 0.94436 5.95778 2.56480 0.010604 0.012260 -0.012076 2.05618 7.67303 1.65822 -0.000126 -0.016181 0.000834 5.78160 0.81113 2.52924 0.002102 -0.015317 -0.027770 6.72430 2.56641 1.67514 0.000186 -0.011973 0.003850 5.78424 5.68039 2.53562 0.012854 0.019824 -0.010872 6.77779 7.41649 1.65929 0.003892 -0.018388 0.004692 6.00295 2.17533 13.04168 0.007664 -0.011586 -0.019569 0.78931 0.11039 14.51771 -0.003297 -0.003863 -0.002549 7.47362 8.32616 16.26821 -0.005493 -0.011225 -0.007858 1.47153 2.63946 15.85066 0.007280 -0.007393 0.001464 1.29552 5.93306 15.62504 0.052483 0.008997 0.040295 6.85850 5.26250 18.02937 -0.047596 0.032074 0.046044 4.40612 6.28838 18.76632 -0.226106 0.160816 0.025506 3.36897 6.76598 17.77678 -0.151630 0.026245 -0.508291 ----------------------------------------------------------------------------------- total drift: 0.092217 0.026478 0.006595 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.2214256143 eV energy without entropy= -847.2330214599 energy(sigma->0) = -847.22529090 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.985 0.501 2.117 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.530 2.151 6 0.619 0.975 0.509 2.103 7 0.604 0.923 0.471 1.998 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.623 0.968 0.490 2.082 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 0.981 0.513 2.116 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.953 0.477 2.050 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.518 2.126 20 0.617 0.981 0.519 2.118 21 0.636 1.031 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 0.945 0.469 2.033 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 0.601 0.900 0.440 1.941 29 0.624 0.959 0.477 2.060 30 0.627 0.975 0.492 2.094 31 0.625 0.970 0.491 2.086 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 3.000 0.006 4.242 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.005 0.006 4.249 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 2.961 0.006 4.203 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.234 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 2.988 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 2.991 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 2.997 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 2.969 0.008 4.220 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 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.961 0.006 4.205 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 2.984 0.006 4.231 93 1.231 3.007 0.005 4.242 94 1.238 2.969 0.006 4.213 95 1.233 2.989 0.005 4.227 96 1.243 2.987 0.010 4.240 97 1.243 2.956 0.011 4.210 98 1.245 2.960 0.011 4.215 99 1.243 2.961 0.011 4.214 100 1.240 2.966 0.010 4.216 101 1.250 2.937 0.016 4.203 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.146 0.006 0.000 0.153 111 0.148 0.006 0.000 0.154 112 0.152 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 0.151 0.006 0.000 0.158 116 0.153 0.006 0.000 0.159 117 0.160 0.006 0.000 0.166 -------------------------------------------------- tot 108.13 239.32 16.12 363.58 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): 1060.841 User time (sec): 874.352 System time (sec): 186.489 Elapsed time (sec): 1063.154 Maximum memory used (kb): 942368. Average memory used (kb): N/A Minor page faults: 298375 Major page faults: 0 Voluntary context switches: 23594