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 2025.06.30 21:12:26 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 0.303 0.088 0.609- 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 1.59 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 1.63 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 0.328 0.589 0.617- 39 1.62 99 1.64 51 1.64 94 1.67 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 1.63 13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.347 0.839 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 0.352 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 0.817 0.655 0.650- 92 1.62 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 1.68 86 1.72 29 0.965 0.385 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.544 0.217 0.648- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.564 0.515 0.694- 92 1.62 100 1.64 95 1.65 94 1.67 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 0.360 0.435 0.594- 10 1.62 7 1.63 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 1.59 7 1.64 44 0.268 0.070 0.356- 1 1.63 2 1.63 45 0.152 0.067 0.638- 111 0.98 3 1.63 46 0.015 0.144 0.336- 16 1.62 1 1.62 47 0.898 0.228 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 0.380 0.688 0.565- 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- 14 1.62 26 1.62 58 0.234 0.934 0.192- 13 1.62 11 1.63 59 0.188 0.862 0.519- 12 1.63 14 1.63 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 0.915 0.533 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 0.926 0.426 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 0.100 0.650- 17 1.65 30 1.67 77 0.509 0.185 0.338- 15 1.62 2 1.62 78 0.394 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 0.843 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 0.887 0.977 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 1.68 89 0.728 0.909 0.191- 27 1.62 25 1.63 90 0.694 0.905 0.519- 28 1.64 26 1.66 91 0.777 0.621 0.360- 22 1.61 23 1.62 92 0.667 0.582 0.647- 31 1.62 24 1.62 93 0.521 0.681 0.334- 22 1.62 9 1.62 94 0.415 0.590 0.679- 31 1.67 10 1.67 95 0.571 0.347 0.689- 30 1.62 31 1.65 96 0.539 0.261 0.580- 110 0.98 30 1.65 97 0.827 0.776 0.698- 112 0.97 24 1.64 98 0.121 0.367 0.675- 113 0.98 29 1.62 99 0.171 0.641 0.630- 114 0.97 10 1.64 100 0.612 0.548 0.760- 115 0.98 31 1.64 101 0.357 0.698 0.798- 117 0.96 116 1.03 102 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 0.615 0.223 0.557- 96 0.98 111 0.082 0.011 0.620- 45 0.98 112 0.766 0.854 0.694- 97 0.97 113 0.151 0.272 0.677- 98 0.98 114 0.131 0.609 0.666- 99 0.97 115 0.707 0.540 0.773- 100 0.98 116 0.449 0.647 0.804- 101 1.03 117 0.330 0.702 0.758- 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 0.302741800 0.087722950 0.608622690 0.101505090 0.394800890 0.149396730 0.094500930 0.379254990 0.462287630 0.352544350 0.368142890 0.228349920 0.345964870 0.344306770 0.536082650 0.129931190 0.628481880 0.381694370 0.380687870 0.621551870 0.306382490 0.328107130 0.589028850 0.617315420 0.114591750 0.893315570 0.146303740 0.089363040 0.873287100 0.463284370 0.360695780 0.869046620 0.228215260 0.347078770 0.838577340 0.539171040 0.625871170 0.170492830 0.386450170 0.870542010 0.096205750 0.307921610 0.814672160 0.120862190 0.616772860 0.597741670 0.366303200 0.148258790 0.601094730 0.421982620 0.460705990 0.847977380 0.344851180 0.229207620 0.840077080 0.352279300 0.535889280 0.633249870 0.676118660 0.384866170 0.876939460 0.601922530 0.304795670 0.816643490 0.654692600 0.649846020 0.605048260 0.866828810 0.147321180 0.591114920 0.922174830 0.462946460 0.858074970 0.847602800 0.226156010 0.842848730 0.854684540 0.544469070 0.964946210 0.385467770 0.651333650 0.543562150 0.217352580 0.647868720 0.564172090 0.515385080 0.694056800 0.072547710 0.014514230 0.103073870 0.082462280 0.028032950 0.438210170 0.302433900 0.240054190 0.268136210 0.297137880 0.185874470 0.551918270 0.155377600 0.267973470 0.107323060 0.157147340 0.275867080 0.414711210 0.419133920 0.488873600 0.267613630 0.360223860 0.435223240 0.594385970 0.466145670 0.308220310 0.183813540 0.449404890 0.374230920 0.480382830 0.223678930 0.434804240 0.194128540 0.200215460 0.407369060 0.512898400 0.268303470 0.069554680 0.356021960 0.152487010 0.067408930 0.637964650 0.014977020 0.143995640 0.335854020 0.897821810 0.228466320 0.658680180 0.051752090 0.519632810 0.109437080 0.071863500 0.526388760 0.430994670 0.309286780 0.741453380 0.267959750 0.379779270 0.687983640 0.564811950 0.166765770 0.761914780 0.106381600 0.145008760 0.777587070 0.411852740 0.422718310 0.991544910 0.268027310 0.378134780 0.945236590 0.591030880 0.477563390 0.808700190 0.185321140 0.440804600 0.869538620 0.483365540 0.234484590 0.934279950 0.191899200 0.188149570 0.861864250 0.519344130 0.278047300 0.576667420 0.358149440 0.029693650 0.641605210 0.326713360 0.915446630 0.533316140 0.679714750 0.558936860 0.987112910 0.104242560 0.576514180 0.079560130 0.441229100 0.818402230 0.194216080 0.256218100 0.786015600 0.200521150 0.556232280 0.651463830 0.236125840 0.108005680 0.659781030 0.323992910 0.409940360 0.880049050 0.444190060 0.283287380 0.926177960 0.426299390 0.585742730 0.976088160 0.328623690 0.185624160 0.947427580 0.325797120 0.486854530 0.717237120 0.404613360 0.194278260 0.707252830 0.434620400 0.514295030 0.759774050 0.096805540 0.359557990 0.667619820 0.099657910 0.650445880 0.509230030 0.185260820 0.337651730 0.393652820 0.153133700 0.661455920 0.555169270 0.488305960 0.105449850 0.588838090 0.578330570 0.437799000 0.827126940 0.694994720 0.251159150 0.842580160 0.716760960 0.584904200 0.655579720 0.735173520 0.107241830 0.649412750 0.830028500 0.410661540 0.890537430 0.943917800 0.281303810 0.887155040 0.977423370 0.593719860 0.986075910 0.833925820 0.182596780 0.937623570 0.827905250 0.485738310 0.727744020 0.908842650 0.191363940 0.694457110 0.905101980 0.518973380 0.777189760 0.621330640 0.359507640 0.666796340 0.581985040 0.647120310 0.521155360 0.680751250 0.333947090 0.414950100 0.590374960 0.678855050 0.571044610 0.346915940 0.689343090 0.538823350 0.261092410 0.579723340 0.826774470 0.776003480 0.698001010 0.120809470 0.367351230 0.674548990 0.171239040 0.641458480 0.630257740 0.612370760 0.547776540 0.759678700 0.357481660 0.697866450 0.797706790 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 0.615062420 0.222967120 0.557241360 0.082188820 0.010793490 0.619797530 0.765886100 0.854374710 0.694006560 0.150736510 0.271628720 0.676815220 0.131011710 0.608938570 0.665848440 0.707252040 0.540329140 0.772805600 0.449183780 0.647143150 0.804340940 0.330174550 0.701832740 0.758399820 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 0.30274180 0.08772295 0.60862269 0.10150509 0.39480089 0.14939673 0.09450093 0.37925499 0.46228763 0.35254435 0.36814289 0.22834992 0.34596487 0.34430677 0.53608265 0.12993119 0.62848188 0.38169437 0.38068787 0.62155187 0.30638249 0.32810713 0.58902885 0.61731542 0.11459175 0.89331557 0.14630374 0.08936304 0.87328710 0.46328437 0.36069578 0.86904662 0.22821526 0.34707877 0.83857734 0.53917104 0.62587117 0.17049283 0.38645017 0.87054201 0.09620575 0.30792161 0.81467216 0.12086219 0.61677286 0.59774167 0.36630320 0.14825879 0.60109473 0.42198262 0.46070599 0.84797738 0.34485118 0.22920762 0.84007708 0.35227930 0.53588928 0.63324987 0.67611866 0.38486617 0.87693946 0.60192253 0.30479567 0.81664349 0.65469260 0.64984602 0.60504826 0.86682881 0.14732118 0.59111492 0.92217483 0.46294646 0.85807497 0.84760280 0.22615601 0.84284873 0.85468454 0.54446907 0.96494621 0.38546777 0.65133365 0.54356215 0.21735258 0.64786872 0.56417209 0.51538508 0.69405680 0.07254771 0.01451423 0.10307387 0.08246228 0.02803295 0.43821017 0.30243390 0.24005419 0.26813621 0.29713788 0.18587447 0.55191827 0.15537760 0.26797347 0.10732306 0.15714734 0.27586708 0.41471121 0.41913392 0.48887360 0.26761363 0.36022386 0.43522324 0.59438597 0.46614567 0.30822031 0.18381354 0.44940489 0.37423092 0.48038283 0.22367893 0.43480424 0.19412854 0.20021546 0.40736906 0.51289840 0.26830347 0.06955468 0.35602196 0.15248701 0.06740893 0.63796465 0.01497702 0.14399564 0.33585402 0.89782181 0.22846632 0.65868018 0.05175209 0.51963281 0.10943708 0.07186350 0.52638876 0.43099467 0.30928678 0.74145338 0.26795975 0.37977927 0.68798364 0.56481195 0.16676577 0.76191478 0.10638160 0.14500876 0.77758707 0.41185274 0.42271831 0.99154491 0.26802731 0.37813478 0.94523659 0.59103088 0.47756339 0.80870019 0.18532114 0.44080460 0.86953862 0.48336554 0.23448459 0.93427995 0.19189920 0.18814957 0.86186425 0.51934413 0.27804730 0.57666742 0.35814944 0.02969365 0.64160521 0.32671336 0.91544663 0.53331614 0.67971475 0.55893686 0.98711291 0.10424256 0.57651418 0.07956013 0.44122910 0.81840223 0.19421608 0.25621810 0.78601560 0.20052115 0.55623228 0.65146383 0.23612584 0.10800568 0.65978103 0.32399291 0.40994036 0.88004905 0.44419006 0.28328738 0.92617796 0.42629939 0.58574273 0.97608816 0.32862369 0.18562416 0.94742758 0.32579712 0.48685453 0.71723712 0.40461336 0.19427826 0.70725283 0.43462040 0.51429503 0.75977405 0.09680554 0.35955799 0.66761982 0.09965791 0.65044588 0.50923003 0.18526082 0.33765173 0.39365282 0.15313370 0.66145592 0.55516927 0.48830596 0.10544985 0.58883809 0.57833057 0.43779900 0.82712694 0.69499472 0.25115915 0.84258016 0.71676096 0.58490420 0.65557972 0.73517352 0.10724183 0.64941275 0.83002850 0.41066154 0.89053743 0.94391780 0.28130381 0.88715504 0.97742337 0.59371986 0.98607591 0.83392582 0.18259678 0.93762357 0.82790525 0.48573831 0.72774402 0.90884265 0.19136394 0.69445711 0.90510198 0.51897338 0.77718976 0.62133064 0.35950764 0.66679634 0.58198504 0.64712031 0.52115536 0.68075125 0.33394709 0.41495010 0.59037496 0.67885505 0.57104461 0.34691594 0.68934309 0.53882335 0.26109241 0.57972334 0.82677447 0.77600348 0.69800101 0.12080947 0.36735123 0.67454899 0.17123904 0.64145848 0.63025774 0.61237076 0.54777654 0.75967870 0.35748166 0.69786645 0.79770679 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 0.61506242 0.22296712 0.55724136 0.08218882 0.01079349 0.61979753 0.76588610 0.85437471 0.69400656 0.15073651 0.27162872 0.67681522 0.13101171 0.60893857 0.66584844 0.70725204 0.54032914 0.77280560 0.44918378 0.64714315 0.80434094 0.33017455 0.70183274 0.75839982 position of ions in cartesian coordinates (Angst): 1.25824390 1.24101145 9.03690520 3.65212271 1.18155697 7.18929855 2.95001298 0.85480050 14.25861762 0.98909808 3.84706621 3.50001878 0.92084730 3.69558198 10.83032666 3.43530496 3.58730213 5.34970885 3.37119240 3.35503535 12.55917278 1.26609109 6.12412855 8.94221356 3.70954443 6.05660032 7.17783093 3.19718087 5.73968560 14.46226812 1.11661868 8.70475278 3.42755720 0.87078206 8.50958895 10.85367797 3.51473510 8.46826836 5.34655408 3.38204660 8.17136595 12.63152659 6.09868896 1.66133669 9.05363092 8.48283992 0.93745961 7.21388894 7.93842622 1.17771986 14.44955720 5.82458611 3.56937560 3.47335949 5.85725940 4.11193368 10.79327251 8.26296294 3.36034025 5.36980277 8.18597989 3.43272223 12.55464257 6.17058937 6.58831658 9.01652147 8.54517872 5.86532575 7.14065542 7.95763549 6.37953420 15.22438461 5.89578386 8.44665731 3.45139346 5.76001294 8.98596664 10.84576152 8.36135709 8.25931292 5.29831063 8.21298774 8.32831966 12.75564714 9.40274465 3.75612130 15.25923633 5.29664353 2.11795309 15.17806105 5.49747338 5.02207714 16.26014061 0.70692810 0.14143130 2.41478164 0.80353884 0.27316204 10.26624764 2.94701270 2.33916484 6.28180932 2.89540659 1.81122032 12.93016462 1.51404906 2.61121924 2.51433031 1.53129397 2.68813710 9.71572152 4.08417504 4.76374080 6.26956649 3.51013656 4.24095452 13.92508430 4.54227258 3.00339733 4.30632479 4.37914506 3.64662584 11.25425522 2.17959907 4.23687165 4.54798131 1.95096351 3.96953448 12.01601959 2.61443487 0.67776306 8.34076855 1.48588222 0.65685418 14.94603167 0.14594088 1.40313959 7.86828051 8.74866302 2.22624893 15.43134848 0.50428893 5.06346838 2.56385689 0.70026094 5.12930052 10.09720521 3.01378936 7.22495900 6.27767528 3.70069074 6.70393274 13.23223362 1.62501903 7.42434143 2.49227408 1.41301176 7.57705724 9.64875420 4.11910248 9.66193090 6.27925805 3.68466630 9.21068781 13.84648233 4.65353049 7.88023344 4.34164437 4.29534108 8.47306257 11.32413319 2.28489288 9.10392280 4.49575305 1.83338962 8.39828105 12.16702809 2.70938187 5.61923187 8.39061047 0.28934443 6.25200648 7.65413605 8.92040491 5.19680313 15.92413965 5.44645962 9.61874407 2.44216134 5.61773865 0.77525937 10.33697416 7.97477322 1.89250363 6.00259566 7.65918753 1.95394225 13.03123186 6.34807203 2.30088575 2.53032251 6.42911749 3.15709059 9.60395157 8.57547956 4.32833009 6.63676609 9.02497442 4.15399767 13.72259324 9.51131538 3.20221439 4.34874342 9.23203752 3.17467139 11.40587214 6.98898801 3.94268206 4.55148891 6.89169790 4.23508026 12.04873939 7.40348147 0.94330416 8.42360953 6.50550116 0.97109857 15.23843793 4.96210037 1.80524071 7.91039668 3.83587905 1.49218378 15.49637763 5.40974702 4.75820953 2.47044534 5.73782678 5.63543814 10.25661488 8.05978958 6.77225095 5.88407620 8.21037070 6.98434816 13.70294843 6.38817858 7.16376603 2.51242728 6.32808565 8.08806331 9.62084715 8.67768169 9.19783710 6.59029564 8.64472260 9.52432609 13.90947889 9.60863921 8.12604005 4.27781893 9.13650411 8.06737369 11.37972169 7.09137061 8.85605361 4.48321315 6.76701231 8.81960333 12.15834228 7.57318572 6.05444458 8.42242995 6.49747691 5.67104846 15.16052754 5.07830460 6.63345802 7.82360556 4.04340656 5.75280253 15.90399888 5.56444141 3.38045993 16.14970932 5.25046715 2.54416799 13.58157290 8.05635500 7.56162623 16.35254430 1.17720613 3.57958794 15.80311788 1.66860800 6.25057670 14.76547665 5.96713664 5.33770989 17.79750949 3.48341569 6.80023401 18.68841941 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 5.99336504 2.17266297 13.05487226 0.80087416 0.10517522 14.52041820 7.46303924 8.32530057 16.25896361 1.46882479 2.64683717 15.85621039 1.27662003 5.93369229 15.59928418 6.89169020 5.26514005 18.10504230 4.37699049 6.30596994 18.84384215 3.21732647 6.83888281 17.76754830 -------------------------------------------------------------------------------------------------------- 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 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 1361 (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) : 0.4228607E+04 (-0.2386098E+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 = 45843.15121585 -Hartree energ DENC = -75951.66049652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.58548348 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01741304 eigenvalues EBANDS = -1935.51210359 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.60660260 eV energy without entropy = 4228.62401563 energy(sigma->0) = 4228.61240694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4659426E+04 (-0.4556113E+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 = 45843.15121585 -Hartree energ DENC = -75951.66049652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.58548348 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01420391 eigenvalues EBANDS = -6594.96952064 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.81919750 eV energy without entropy = -430.83340142 energy(sigma->0) = -430.82393214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5125187E+03 (-0.5103148E+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 = 45843.15121585 -Hartree energ DENC = -75951.66049652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.58548348 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01160897 eigenvalues EBANDS = -7107.48565917 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.33793098 eV energy without entropy = -943.34953995 energy(sigma->0) = -943.34180064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1221110E+02 (-0.1216576E+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 = 45843.15121585 -Hartree energ DENC = -75951.66049652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.58548348 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01160300 eigenvalues EBANDS = -7119.69675423 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.54903202 eV energy without entropy = -955.56063501 energy(sigma->0) = -955.55289968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4020382E+00 (-0.4015017E+00) number of electron 559.9999701 magnetization augmentation part 51.8918399 magnetization Broyden mixing: rms(total) = 0.81244E+01 rms(broyden)= 0.81188E+01 rms(prec ) = 0.84363E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45843.15121585 -Hartree energ DENC = -75951.66049652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.58548348 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01160262 eigenvalues EBANDS = -7120.09879206 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.95107022 eV energy without entropy = -955.96267284 energy(sigma->0) = -955.95493776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1081474E+03 (-0.4717041E+02) number of electron 559.9999754 magnetization augmentation part 42.2431659 magnetization Broyden mixing: rms(total) = 0.37614E+01 rms(broyden)= 0.37591E+01 rms(prec ) = 0.37941E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1340 1.1340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45843.15121585 -Hartree energ DENC = -77258.62777080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.57538081 PAW double counting = 45905.24528304 -45508.62803058 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5765.24853623 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.80369111 eV energy without entropy = -847.81528692 energy(sigma->0) = -847.80755638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4650578E+00 (-0.1438302E+01) number of electron 559.9999756 magnetization augmentation part 41.5642631 magnetization Broyden mixing: rms(total) = 0.14625E+01 rms(broyden)= 0.14623E+01 rms(prec ) = 0.14905E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2791 1.2791 1.2791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45843.15121585 -Hartree energ DENC = -77467.26810113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.68856291 PAW double counting = 65532.13927230 -65135.19596207 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5567.58238797 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.33863328 eV energy without entropy = -847.35022911 energy(sigma->0) = -847.34249855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.3361096E+00 (-0.9629804E-01) number of electron 559.9999755 magnetization augmentation part 41.7791693 magnetization Broyden mixing: rms(total) = 0.59257E+00 rms(broyden)= 0.59255E+00 rms(prec ) = 0.60990E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5574 1.0862 1.0862 2.4998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45843.15121585 -Hartree energ DENC = -77565.27673234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.65975028 PAW double counting = 75586.16229772 -75189.27206134 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5473.15576067 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.00252367 eV energy without entropy = -847.01411950 energy(sigma->0) = -847.00638894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.4519539E-01 (-0.4149251E-01) number of electron 559.9999755 magnetization augmentation part 41.7031354 magnetization Broyden mixing: rms(total) = 0.85959E-01 rms(broyden)= 0.85915E-01 rms(prec ) = 0.96631E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4983 2.5234 1.0357 1.0357 1.3983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45843.15121585 -Hartree energ DENC = -77690.51806570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.56785479 PAW double counting = 83416.22964137 -83019.91983220 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5353.19690922 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.95732828 eV energy without entropy = -846.96892412 energy(sigma->0) = -846.96119356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.6020445E-02 (-0.6805221E-02) number of electron 559.9999755 magnetization augmentation part 41.6621457 magnetization Broyden mixing: rms(total) = 0.58922E-01 rms(broyden)= 0.58894E-01 rms(prec ) = 0.67356E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3861 2.5565 1.6533 1.0234 1.0234 0.6737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45843.15121585 -Hartree energ DENC = -77714.02950505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.11796052 PAW double counting = 82992.84961802 -82596.50357735 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5330.27782754 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.96334872 eV energy without entropy = -846.97494456 energy(sigma->0) = -846.96721400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.4742096E-03 (-0.6355835E-03) number of electron 559.9999755 magnetization augmentation part 41.6748893 magnetization Broyden mixing: rms(total) = 0.32828E-01 rms(broyden)= 0.32824E-01 rms(prec ) = 0.41974E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4808 2.5055 2.2783 1.0277 1.0277 1.0230 1.0230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45843.15121585 -Hartree energ DENC = -77725.30178654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.22611520 PAW double counting = 82775.15192838 -82378.72482800 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5319.19428624 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.96287451 eV energy without entropy = -846.97447035 energy(sigma->0) = -846.96673979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.1000313E-02 (-0.7058447E-03) number of electron 559.9999755 magnetization augmentation part 41.6755487 magnetization Broyden mixing: rms(total) = 0.11605E-01 rms(broyden)= 0.11593E-01 rms(prec ) = 0.20879E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5078 2.9592 2.5180 1.1490 1.1490 0.9096 0.9348 0.9348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45843.15121585 -Hartree energ DENC = -77743.06372644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.36995142 PAW double counting = 82447.83413075 -82051.33892301 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5301.64529024 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.96387482 eV energy without entropy = -846.97547066 energy(sigma->0) = -846.96774010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) :-0.3045597E-02 (-0.4362332E-03) number of electron 559.9999755 magnetization augmentation part 41.6804175 magnetization Broyden mixing: rms(total) = 0.13352E-01 rms(broyden)= 0.13346E-01 rms(prec ) = 0.17596E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5051 3.1286 2.5408 1.1515 1.1515 1.1507 1.1507 0.8837 0.8837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45843.15121585 -Hartree energ DENC = -77756.01585981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.44251215 PAW double counting = 82356.78424201 -81960.24351230 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5288.81428516 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.96692042 eV energy without entropy = -846.97851626 energy(sigma->0) = -846.97078570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.3833917E-02 (-0.2689029E-03) number of electron 559.9999755 magnetization augmentation part 41.6792864 magnetization Broyden mixing: rms(total) = 0.92908E-02 rms(broyden)= 0.92826E-02 rms(prec ) = 0.12247E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6197 3.5419 2.3802 2.3802 1.1488 1.1488 0.9053 1.0281 1.0220 1.0220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45843.15121585 -Hartree energ DENC = -77763.62198435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.47068245 PAW double counting = 82405.08318061 -82008.54363917 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5281.23897656 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.97075434 eV energy without entropy = -846.98235018 energy(sigma->0) = -846.97461962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.5063291E-02 (-0.1324848E-03) number of electron 559.9999755 magnetization augmentation part 41.6774706 magnetization Broyden mixing: rms(total) = 0.39269E-02 rms(broyden)= 0.39205E-02 rms(prec ) = 0.55179E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7239 4.9046 2.7736 2.4865 1.0901 1.0901 1.0877 1.0877 0.9228 0.9228 0.8736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45843.15121585 -Hartree energ DENC = -77772.95423641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.50531036 PAW double counting = 82508.27038112 -82111.73823709 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5271.93901829 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.97581763 eV energy without entropy = -846.98741347 energy(sigma->0) = -846.97968291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.2031194E-02 (-0.4100575E-04) number of electron 559.9999755 magnetization augmentation part 41.6762332 magnetization Broyden mixing: rms(total) = 0.37652E-02 rms(broyden)= 0.37639E-02 rms(prec ) = 0.44079E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6977 5.3032 2.8114 2.4702 0.9934 0.9934 1.1350 1.1350 1.0174 1.0174 0.8466 0.9522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45843.15121585 -Hartree energ DENC = -77776.84229606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.50978013 PAW double counting = 82516.78529806 -82120.25685804 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5268.05375560 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.97784882 eV energy without entropy = -846.98944466 energy(sigma->0) = -846.98171410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.9111753E-03 (-0.1737333E-04) number of electron 559.9999755 magnetization augmentation part 41.6763975 magnetization Broyden mixing: rms(total) = 0.24342E-02 rms(broyden)= 0.24328E-02 rms(prec ) = 0.29346E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7254 5.6662 2.8045 2.4652 1.3685 1.3685 1.1769 1.0549 1.0549 0.8857 0.8857 0.9870 0.9870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45843.15121585 -Hartree energ DENC = -77777.73334492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.50522778 PAW double counting = 82503.00962163 -82106.48163841 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5267.15860877 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.97876000 eV energy without entropy = -846.99035584 energy(sigma->0) = -846.98262528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2373 total energy-change (2. order) :-0.7717811E-03 (-0.2813075E-05) number of electron 559.9999755 magnetization augmentation part 41.6766500 magnetization Broyden mixing: rms(total) = 0.13086E-02 rms(broyden)= 0.13083E-02 rms(prec ) = 0.16997E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8586 6.8693 3.2192 2.5048 2.4342 0.9490 0.9490 1.1713 1.1713 1.0296 1.0296 0.9888 0.9888 0.8564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45843.15121585 -Hartree energ DENC = -77778.46662358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.50180266 PAW double counting = 82492.69624674 -82096.16896730 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5266.42197299 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.97953178 eV energy without entropy = -846.99112762 energy(sigma->0) = -846.98339706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2616 total energy-change (2. order) :-0.5659619E-03 (-0.3581031E-05) number of electron 559.9999755 magnetization augmentation part 41.6769662 magnetization Broyden mixing: rms(total) = 0.81730E-03 rms(broyden)= 0.81682E-03 rms(prec ) = 0.96921E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8610 7.0755 3.3504 2.6029 2.4662 1.3047 1.3047 0.9811 0.9811 1.0348 1.0348 0.8750 0.8750 1.0840 1.0840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45843.15121585 -Hartree energ DENC = -77779.15178251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.49847624 PAW double counting = 82485.74480000 -82089.21838826 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5265.73318590 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98009774 eV energy without entropy = -846.99169358 energy(sigma->0) = -846.98396302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2733 total energy-change (2. order) :-0.1130907E-03 (-0.3637915E-05) number of electron 559.9999755 magnetization augmentation part 41.6767537 magnetization Broyden mixing: rms(total) = 0.68082E-03 rms(broyden)= 0.67950E-03 rms(prec ) = 0.75614E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8172 7.3388 3.4835 2.7673 2.4753 1.2564 1.2564 0.9873 0.9873 1.1129 1.1129 0.8946 0.8712 0.8712 0.9211 0.9211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45843.15121585 -Hartree energ DENC = -77779.30068382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.50165561 PAW double counting = 82486.45539517 -82089.92862534 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5265.58793515 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98021083 eV energy without entropy = -846.99180667 energy(sigma->0) = -846.98407611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.3006799E-04 (-0.4518444E-06) number of electron 559.9999755 magnetization augmentation part 41.6769024 magnetization Broyden mixing: rms(total) = 0.57163E-03 rms(broyden)= 0.57157E-03 rms(prec ) = 0.62021E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7950 7.3305 3.6041 2.7886 2.4582 1.3563 1.3563 1.2394 1.0522 1.0522 0.8506 0.9078 0.9078 0.9799 0.9799 0.9280 0.9280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45843.15121585 -Hartree energ DENC = -77779.34219164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.50104472 PAW double counting = 82485.66934212 -82089.14170143 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5265.54671737 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98024090 eV energy without entropy = -846.99183674 energy(sigma->0) = -846.98410618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1822277E-04 (-0.1890992E-06) number of electron 559.9999755 magnetization augmentation part 41.6769110 magnetization Broyden mixing: rms(total) = 0.31414E-03 rms(broyden)= 0.31405E-03 rms(prec ) = 0.35223E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8965 7.9238 4.5631 2.9110 2.4869 2.0451 1.2984 1.2984 1.0057 1.0057 0.9544 0.9544 1.0633 1.0061 1.0061 0.9612 0.8788 0.8788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45843.15121585 -Hartree energ DENC = -77779.37084608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.50166758 PAW double counting = 82487.08997805 -82090.56195477 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5265.51908659 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98025912 eV energy without entropy = -846.99185496 energy(sigma->0) = -846.98412440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1235304E-04 (-0.1653018E-06) number of electron 559.9999755 magnetization augmentation part 41.6768961 magnetization Broyden mixing: rms(total) = 0.14860E-03 rms(broyden)= 0.14847E-03 rms(prec ) = 0.17082E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8841 7.9975 4.6855 2.9043 2.4735 2.2852 1.3180 1.3180 1.0346 1.0346 0.9829 0.9829 1.0674 1.0674 1.0995 1.0526 0.8451 0.8823 0.8823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45843.15121585 -Hartree energ DENC = -77779.43873256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.50233076 PAW double counting = 82487.95840380 -82091.42999835 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5265.45225781 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98027148 eV energy without entropy = -846.99186732 energy(sigma->0) = -846.98413676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.2571207E-05 (-0.7772721E-07) number of electron 559.9999755 magnetization augmentation part 41.6768961 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45843.15121585 -Hartree energ DENC = -77779.46239525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.50263836 PAW double counting = 82488.50631184 -82091.97799709 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5265.42881461 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98027405 eV energy without entropy = -846.99186989 energy(sigma->0) = -846.98413933 -------------------------------------------------------------------------------------------------------- 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 -90.2862 2 -90.2881 3 -90.2279 4 -89.9520 5 -90.0316 6 -90.2143 7 -90.3940 8 -90.1595 9 -90.2286 10 -90.2362 11 -89.9230 12 -90.4086 13 -90.2012 14 -90.3359 15 -90.4418 16 -90.2685 17 -91.1534 18 -89.9694 19 -90.3763 20 -90.1855 21 -90.4433 22 -90.2266 23 -90.1594 24 -90.5985 25 -89.9469 26 -90.5658 27 -90.1792 28 -91.1837 29 -90.7421 30 -90.6488 31 -90.5387 32 -75.4398 33 -76.2855 34 -76.1420 35 -75.9835 36 -76.4560 37 -76.0980 38 -76.1338 39 -75.9447 40 -76.0582 41 -76.2095 42 -76.0652 43 -75.6843 44 -76.1802 45 -76.2780 46 -76.1796 47 -76.7070 48 -75.4700 49 -75.9409 50 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0.271755 1.11662 8.70475 3.42756 0.000439 -0.008120 -0.031124 0.87078 8.50959 10.85368 0.326681 -0.166336 -0.075065 3.51474 8.46827 5.34655 -0.020170 -0.030825 -0.082502 3.38205 8.17137 12.63153 -0.013475 0.091499 -0.047794 6.09869 1.66134 9.05363 0.037069 -0.035494 -0.220889 8.48284 0.93746 7.21389 0.072184 -0.033825 -0.103109 7.93843 1.17772 14.44956 -0.010658 0.020574 0.034660 5.82459 3.56938 3.47336 0.044285 -0.009258 -0.002113 5.85726 4.11193 10.79327 -0.266364 0.842624 -0.174491 8.26296 3.36034 5.36980 0.009778 0.065632 -0.077271 8.18598 3.43272 12.55464 0.016388 -0.009315 -0.012525 6.17059 6.58832 9.01652 -0.059740 -0.078682 0.112766 8.54518 5.86533 7.14066 0.074327 0.016102 0.024409 7.95764 6.37953 15.22438 0.081295 0.008029 0.058269 5.89578 8.44666 3.45139 0.049392 -0.007323 0.014529 5.76001 8.98597 10.84576 0.381348 -0.653907 0.560838 8.36136 8.25931 5.29831 0.011680 0.003197 -0.096352 8.21299 8.32832 12.75565 0.020938 0.016060 -0.012680 9.40274 3.75612 15.25924 -0.037965 0.001883 0.002644 5.29664 2.11795 15.17806 0.012599 -0.133310 -0.049515 5.49747 5.02208 16.26014 -0.404090 0.166734 0.052498 0.70693 0.14143 2.41478 -0.017000 -0.014080 0.018388 0.80354 0.27316 10.26625 -0.113941 0.002414 -0.057641 2.94701 2.33916 6.28181 0.005561 0.010739 0.030394 2.89541 1.81122 12.93016 0.020471 -0.001695 -0.032853 1.51405 2.61122 2.51433 0.001325 0.036619 0.007644 1.53129 2.68814 9.71572 -0.027233 -0.177626 -0.074476 4.08418 4.76374 6.26957 0.020766 -0.071026 -0.011676 3.51014 4.24095 13.92508 -0.001650 0.124914 0.132353 4.54227 3.00340 4.30632 0.035720 -0.019961 0.005517 4.37915 3.64663 11.25426 -0.504543 -0.687583 1.169310 2.17960 4.23687 4.54798 -0.040541 0.020479 0.014897 1.95096 3.96953 12.01602 0.028470 0.000346 0.029732 2.61443 0.67776 8.34077 0.032317 -0.005550 -0.020860 1.48588 0.65685 14.94603 0.007675 0.015083 0.001817 0.14594 1.40314 7.86828 -0.040700 0.026505 -0.030883 8.74866 2.22625 15.43135 -0.008618 0.014524 -0.009877 0.50429 5.06347 2.56386 -0.008909 -0.015631 0.018910 0.70026 5.12930 10.09721 -0.303273 0.191252 -0.512210 3.01379 7.22496 6.27768 -0.012759 0.053587 -0.013295 3.70069 6.70393 13.23223 0.014955 -0.133637 0.184654 1.62502 7.42434 2.49227 0.004390 0.004857 0.019753 1.41301 7.57706 9.64875 -0.033661 0.134434 0.037186 4.11910 9.66193 6.27926 0.020954 -0.026820 0.019887 3.68467 9.21069 13.84648 0.015218 -0.026500 -0.023280 4.65353 7.88023 4.34164 0.018573 0.004361 0.025739 4.29534 8.47306 11.32413 0.153473 -0.023679 -0.024834 2.28489 9.10392 4.49575 -0.014505 0.025728 0.029064 1.83339 8.39828 12.16703 0.032837 -0.011890 0.028690 2.70938 5.61923 8.39061 0.072572 0.020886 -0.077388 0.28934 6.25201 7.65414 -0.018950 0.066724 -0.087666 8.92040 5.19680 15.92414 0.035466 -0.027958 0.055969 5.44646 9.61874 2.44216 0.012061 -0.010082 0.009563 5.61774 0.77526 10.33697 0.068818 -0.053596 0.254832 7.97477 1.89250 6.00260 -0.026709 0.027083 0.035230 7.65919 1.95394 13.03123 0.005339 0.014606 -0.022421 6.34807 2.30089 2.53032 -0.009196 0.025458 0.002997 6.42912 3.15709 9.60395 0.086248 -0.055487 0.193975 8.57548 4.32833 6.63677 -0.011403 -0.089687 -0.037882 9.02497 4.15400 13.72259 0.010583 0.005889 -0.027151 9.51132 3.20221 4.34874 0.055434 -0.031201 -0.001828 9.23204 3.17467 11.40587 1.078864 -0.335429 -1.730503 6.98899 3.94268 4.55149 -0.048135 0.013756 0.008347 6.89170 4.23508 12.04874 0.016530 0.012652 0.001012 7.40348 0.94330 8.42361 -0.096590 0.024590 0.080232 6.50550 0.97110 15.23844 0.031343 -0.039317 -0.018252 4.96210 1.80524 7.91040 0.074803 0.017280 0.089902 3.83588 1.49218 15.49638 -0.099059 -0.062100 -0.027983 5.40975 4.75821 2.47045 -0.008439 0.000222 -0.013999 5.73783 5.63544 10.25661 -0.188155 0.059440 -0.328953 8.05979 6.77225 5.88408 -0.033071 0.043447 0.002268 8.21037 6.98435 13.70295 0.033077 0.037704 -0.074279 6.38818 7.16377 2.51243 0.009323 0.015641 0.008823 6.32809 8.08806 9.62085 -0.016596 0.124713 -0.052871 8.67768 9.19784 6.59030 0.011649 -0.025040 0.015436 8.64472 9.52433 13.90948 0.004314 -0.007750 -0.011996 9.60864 8.12604 4.27782 0.063698 -0.025926 0.017522 9.13650 8.06737 11.37972 -0.711796 0.429191 1.657679 7.09137 8.85605 4.48321 -0.054451 0.037055 -0.003551 6.76701 8.81960 12.15834 0.002760 -0.004516 0.002451 7.57319 6.05444 8.42243 -0.022507 -0.005890 -0.006207 6.49748 5.67105 15.16053 0.061788 0.043884 -0.428237 5.07830 6.63346 7.82361 0.009438 0.021761 -0.047662 4.04341 5.75280 15.90400 0.403387 -0.374724 0.035449 5.56444 3.38046 16.14971 -0.064520 0.117015 -0.101546 5.25047 2.54417 13.58157 -0.014421 0.012088 -0.102943 8.05636 7.56163 16.35254 0.017226 0.011488 -0.001268 1.17721 3.57959 15.80312 0.047495 -0.004433 0.007315 1.66861 6.25058 14.76548 0.315999 -0.060320 0.071688 5.96714 5.33771 17.79751 -0.237643 0.293977 0.276091 3.48342 6.80023 18.68842 1.506360 -0.632159 1.966211 1.01464 1.08523 2.51103 0.002908 -0.016463 -0.012524 1.95568 2.89529 1.69761 0.007113 -0.015398 -0.003622 0.94436 5.95778 2.56480 0.010403 0.011894 -0.010529 2.05618 7.67303 1.65822 -0.000472 -0.015308 0.003111 5.78160 0.81113 2.52924 0.002273 -0.015248 -0.026571 6.72430 2.56641 1.67514 0.000627 -0.012087 0.005567 5.78424 5.68039 2.53562 0.013000 0.019457 -0.008949 6.77779 7.41649 1.65929 0.004669 -0.017583 0.007457 5.99337 2.17266 13.05487 0.019046 0.001701 -0.021118 0.80087 0.10518 14.52042 -0.010233 -0.001423 -0.001457 7.46304 8.32530 16.25896 0.006534 0.010073 0.020987 1.46882 2.64684 15.85621 0.009005 0.000968 0.007856 1.27662 5.93369 15.59928 -0.016591 0.010264 0.038931 6.89169 5.26514 18.10504 -0.368594 0.002934 -0.343563 4.37699 6.30597 18.84384 -2.093513 1.085057 -1.199429 3.21733 6.83888 17.76755 0.564114 -0.396764 -0.663069 ----------------------------------------------------------------------------------- total drift: 0.081014 0.010541 0.004109 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.9802740474 eV energy without entropy= -846.9918698884 energy(sigma->0) = -846.98413933 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.983 0.500 2.114 4 0.627 0.982 0.503 2.113 5 0.624 0.998 0.531 2.153 6 0.619 0.975 0.509 2.103 7 0.605 0.925 0.472 2.003 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.622 0.958 0.480 2.061 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.516 2.118 13 0.619 0.975 0.508 2.102 14 0.623 0.985 0.516 2.124 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.952 0.477 2.049 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 0.947 0.472 2.039 25 0.629 0.982 0.500 2.112 26 0.616 0.966 0.502 2.084 27 0.617 0.981 0.518 2.116 28 0.601 0.898 0.438 1.937 29 0.624 0.960 0.478 2.062 30 0.628 0.978 0.495 2.100 31 0.619 0.956 0.482 2.057 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.237 2.977 0.006 4.219 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 4.244 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.238 3.007 0.006 4.251 44 1.235 2.991 0.006 4.232 45 1.239 2.970 0.010 4.219 46 1.230 3.005 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 1.235 2.989 0.006 4.229 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.234 56 1.235 2.991 0.006 4.231 57 1.233 2.999 0.005 4.237 58 1.234 2.992 0.005 4.231 59 1.233 2.993 0.005 4.232 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.240 2.954 0.006 4.200 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 2.992 0.007 4.241 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 2.997 0.007 4.245 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 1.240 2.955 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 2.974 0.005 4.208 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 1.233 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.204 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.239 2.995 0.006 4.240 93 1.231 3.007 0.005 4.242 94 1.238 2.953 0.006 4.196 95 1.234 2.988 0.005 4.227 96 1.244 2.987 0.010 4.240 97 1.244 2.955 0.011 4.209 98 1.245 2.960 0.011 4.215 99 1.245 2.954 0.011 4.210 100 1.233 2.971 0.009 4.213 101 1.241 2.927 0.013 4.181 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.153 111 0.148 0.006 0.000 0.154 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.157 115 0.148 0.006 0.000 0.154 116 0.138 0.004 0.000 0.142 117 0.159 0.006 0.000 0.166 -------------------------------------------------- tot 108.10 239.30 16.11 363.50 total amount of memory used by VASP MPI-rank0 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. 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): 1066.790 User time (sec): 876.039 System time (sec): 190.750 Elapsed time (sec): 1068.760 Maximum memory used (kb): 943360. Average memory used (kb): N/A Minor page faults: 317068 Major page faults: 0 Voluntary context switches: 23776