vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 08:58:28 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 0.087 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 0.588 0.619- 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 55 1.63 57 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 0.655 0.650- 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 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.543 0.216 0.647- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.566 0.515 0.694- 92 1.63 94 1.63 100 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 0.298 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 0.152 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 0.383 0.688 0.566- 14 1.62 10 1.64 52 0.167 0.762 0.106- 105 0.97 11 1.67 53 0.145 0.778 0.412- 12 1.62 8 1.62 54 0.423 0.992 0.268- 2 1.63 13 1.63 55 0.378 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 1.63 58 0.234 0.934 0.192- 13 1.62 11 1.63 59 0.189 0.861 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 0.926 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 0.099 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 0.844 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 0.978 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 0.580 0.646- 24 1.63 31 1.63 93 0.521 0.681 0.334- 22 1.62 9 1.62 94 0.418 0.587 0.680- 31 1.63 10 1.66 95 0.571 0.346 0.689- 30 1.62 31 1.64 96 0.539 0.261 0.579- 110 0.98 30 1.65 97 0.827 0.776 0.698- 112 0.97 24 1.64 98 0.121 0.367 0.674- 113 0.98 29 1.62 99 0.177 0.643 0.632- 114 0.97 10 1.63 100 0.610 0.551 0.759- 115 0.97 31 1.64 101 0.364 0.694 0.799- 116 0.96 117 0.98 102 0.104 0.111 0.107- 32 1.00 103 0.201 0.297 0.072- 36 0.97 104 0.097 0.611 0.109- 48 1.00 105 0.211 0.787 0.071- 52 0.97 106 0.593 0.083 0.108- 63 1.00 107 0.690 0.263 0.072- 67 0.97 108 0.594 0.583 0.108- 79 1.00 109 0.696 0.761 0.071- 83 0.97 110 0.616 0.223 0.557- 96 0.98 111 0.081 0.011 0.620- 45 0.98 112 0.767 0.855 0.694- 97 0.97 113 0.151 0.271 0.677- 98 0.98 114 0.131 0.609 0.666- 99 0.97 115 0.706 0.539 0.770- 100 0.97 116 0.450 0.645 0.801- 101 0.96 117 0.343 0.696 0.758- 101 0.98 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.129125880 0.127357420 0.385736240 0.374795030 0.121255970 0.306871980 0.302147850 0.087478070 0.608423070 0.101505090 0.394800890 0.149396730 0.094500930 0.379254990 0.462287630 0.352544350 0.368142890 0.228349920 0.346171350 0.344246300 0.536138440 0.129931190 0.628481880 0.381694370 0.380687870 0.621551870 0.306382490 0.332065770 0.588330940 0.618590020 0.114591750 0.893315570 0.146303740 0.089363040 0.873287100 0.463284370 0.360695780 0.869046620 0.228215260 0.347629790 0.837649610 0.539417690 0.625871170 0.170492830 0.386450170 0.870542010 0.096205750 0.307921610 0.814651590 0.121212860 0.616723070 0.597741670 0.366303200 0.148258790 0.601094730 0.421982620 0.460705990 0.847977380 0.344851180 0.229207620 0.840164330 0.352640830 0.535867300 0.633249870 0.676118660 0.384866170 0.876939460 0.601922530 0.304795670 0.817944460 0.654850430 0.649604680 0.605048260 0.866828810 0.147321180 0.591114920 0.922174830 0.462946460 0.858074970 0.847602800 0.226156010 0.843131350 0.855348580 0.544354780 0.965350260 0.385656510 0.651284800 0.543260580 0.215915560 0.647477280 0.565751170 0.514512640 0.693530620 0.072547710 0.014514230 0.103073870 0.082462280 0.028032950 0.438210170 0.302433900 0.240054190 0.268136210 0.297770120 0.185558280 0.551694490 0.155377600 0.267973470 0.107323060 0.157147340 0.275867080 0.414711210 0.419133920 0.488873600 0.267613630 0.361049060 0.434870520 0.594772550 0.466145670 0.308220310 0.183813540 0.449404890 0.374230920 0.480382830 0.223678930 0.434804240 0.194128540 0.200203500 0.407129020 0.513044660 0.268303470 0.069554680 0.356021960 0.151795960 0.068218240 0.637692770 0.014977020 0.143995640 0.335854020 0.897092060 0.229261800 0.658642220 0.051752090 0.519632810 0.109437080 0.071863500 0.526388760 0.430994670 0.309286780 0.741453380 0.267959750 0.382845030 0.688360580 0.566364490 0.166765770 0.761914780 0.106381600 0.145008760 0.777587070 0.411852740 0.422718310 0.991544910 0.268027310 0.377894640 0.945201770 0.590984670 0.477563390 0.808700190 0.185321140 0.440804600 0.869538620 0.483365540 0.234484590 0.934279950 0.191899200 0.188640240 0.860857940 0.519365010 0.278047300 0.576667420 0.358149440 0.029693650 0.641605210 0.326713360 0.916858050 0.533808890 0.679900420 0.558936860 0.987112910 0.104242560 0.576514180 0.079560130 0.441229100 0.818402230 0.194216080 0.256218100 0.786101680 0.200859000 0.556163420 0.651463830 0.236125840 0.108005680 0.659781030 0.323992910 0.409940360 0.880049050 0.444190060 0.283287380 0.926116640 0.427004600 0.585745740 0.976088160 0.328623690 0.185624160 0.947427580 0.325797120 0.486854530 0.717237120 0.404613360 0.194278260 0.707426130 0.434999730 0.514234090 0.759774050 0.096805540 0.359557990 0.667664770 0.098665930 0.650226890 0.509230030 0.185260820 0.337651730 0.393310700 0.152011120 0.661336450 0.555169270 0.488305960 0.105449850 0.588838090 0.578330570 0.437799000 0.827126940 0.694994720 0.251159150 0.843980540 0.717408440 0.584734450 0.655579720 0.735173520 0.107241830 0.649412750 0.830028500 0.410661540 0.890537430 0.943917800 0.281303810 0.887475640 0.978030700 0.593610620 0.986075910 0.833925820 0.182596780 0.937623570 0.827905250 0.485738310 0.727744020 0.908842650 0.191363940 0.694506470 0.905251070 0.518997540 0.777189760 0.621330640 0.359507640 0.668546210 0.580272270 0.645746800 0.521155360 0.680751250 0.333947090 0.418160830 0.587106590 0.679754170 0.571163190 0.346247660 0.688715690 0.538916170 0.260758840 0.579395920 0.826960260 0.775766060 0.697972610 0.121348570 0.366944730 0.674297290 0.177191040 0.642689790 0.632046820 0.609811680 0.551237500 0.759411360 0.363935930 0.693560040 0.799037300 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 0.615728930 0.223457440 0.557027410 0.081451960 0.011272690 0.619719280 0.766721620 0.854770850 0.694374900 0.150843190 0.271119570 0.676633730 0.130780610 0.609280440 0.666119820 0.705800780 0.539034070 0.769581730 0.450086650 0.645416850 0.800981520 0.343341960 0.695719550 0.758002400 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 0.30214785 0.08747807 0.60842307 0.10150509 0.39480089 0.14939673 0.09450093 0.37925499 0.46228763 0.35254435 0.36814289 0.22834992 0.34617135 0.34424630 0.53613844 0.12993119 0.62848188 0.38169437 0.38068787 0.62155187 0.30638249 0.33206577 0.58833094 0.61859002 0.11459175 0.89331557 0.14630374 0.08936304 0.87328710 0.46328437 0.36069578 0.86904662 0.22821526 0.34762979 0.83764961 0.53941769 0.62587117 0.17049283 0.38645017 0.87054201 0.09620575 0.30792161 0.81465159 0.12121286 0.61672307 0.59774167 0.36630320 0.14825879 0.60109473 0.42198262 0.46070599 0.84797738 0.34485118 0.22920762 0.84016433 0.35264083 0.53586730 0.63324987 0.67611866 0.38486617 0.87693946 0.60192253 0.30479567 0.81794446 0.65485043 0.64960468 0.60504826 0.86682881 0.14732118 0.59111492 0.92217483 0.46294646 0.85807497 0.84760280 0.22615601 0.84313135 0.85534858 0.54435478 0.96535026 0.38565651 0.65128480 0.54326058 0.21591556 0.64747728 0.56575117 0.51451264 0.69353062 0.07254771 0.01451423 0.10307387 0.08246228 0.02803295 0.43821017 0.30243390 0.24005419 0.26813621 0.29777012 0.18555828 0.55169449 0.15537760 0.26797347 0.10732306 0.15714734 0.27586708 0.41471121 0.41913392 0.48887360 0.26761363 0.36104906 0.43487052 0.59477255 0.46614567 0.30822031 0.18381354 0.44940489 0.37423092 0.48038283 0.22367893 0.43480424 0.19412854 0.20020350 0.40712902 0.51304466 0.26830347 0.06955468 0.35602196 0.15179596 0.06821824 0.63769277 0.01497702 0.14399564 0.33585402 0.89709206 0.22926180 0.65864222 0.05175209 0.51963281 0.10943708 0.07186350 0.52638876 0.43099467 0.30928678 0.74145338 0.26795975 0.38284503 0.68836058 0.56636449 0.16676577 0.76191478 0.10638160 0.14500876 0.77758707 0.41185274 0.42271831 0.99154491 0.26802731 0.37789464 0.94520177 0.59098467 0.47756339 0.80870019 0.18532114 0.44080460 0.86953862 0.48336554 0.23448459 0.93427995 0.19189920 0.18864024 0.86085794 0.51936501 0.27804730 0.57666742 0.35814944 0.02969365 0.64160521 0.32671336 0.91685805 0.53380889 0.67990042 0.55893686 0.98711291 0.10424256 0.57651418 0.07956013 0.44122910 0.81840223 0.19421608 0.25621810 0.78610168 0.20085900 0.55616342 0.65146383 0.23612584 0.10800568 0.65978103 0.32399291 0.40994036 0.88004905 0.44419006 0.28328738 0.92611664 0.42700460 0.58574574 0.97608816 0.32862369 0.18562416 0.94742758 0.32579712 0.48685453 0.71723712 0.40461336 0.19427826 0.70742613 0.43499973 0.51423409 0.75977405 0.09680554 0.35955799 0.66766477 0.09866593 0.65022689 0.50923003 0.18526082 0.33765173 0.39331070 0.15201112 0.66133645 0.55516927 0.48830596 0.10544985 0.58883809 0.57833057 0.43779900 0.82712694 0.69499472 0.25115915 0.84398054 0.71740844 0.58473445 0.65557972 0.73517352 0.10724183 0.64941275 0.83002850 0.41066154 0.89053743 0.94391780 0.28130381 0.88747564 0.97803070 0.59361062 0.98607591 0.83392582 0.18259678 0.93762357 0.82790525 0.48573831 0.72774402 0.90884265 0.19136394 0.69450647 0.90525107 0.51899754 0.77718976 0.62133064 0.35950764 0.66854621 0.58027227 0.64574680 0.52115536 0.68075125 0.33394709 0.41816083 0.58710659 0.67975417 0.57116319 0.34624766 0.68871569 0.53891617 0.26075884 0.57939592 0.82696026 0.77576606 0.69797261 0.12134857 0.36694473 0.67429729 0.17719104 0.64268979 0.63204682 0.60981168 0.55123750 0.75941136 0.36393593 0.69356004 0.79903730 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 0.61572893 0.22345744 0.55702741 0.08145196 0.01127269 0.61971928 0.76672162 0.85477085 0.69437490 0.15084319 0.27111957 0.67663373 0.13078061 0.60928044 0.66611982 0.70580078 0.53903407 0.76958173 0.45008665 0.64541685 0.80098152 0.34334196 0.69571955 0.75800240 position of ions in cartesian coordinates (Angst): 1.25824390 1.24101145 9.03690520 3.65212271 1.18155697 7.18929855 2.94422534 0.85241431 14.25394099 0.98909808 3.84706621 3.50001878 0.92084730 3.69558198 10.83032666 3.43530496 3.58730213 5.34970885 3.37320441 3.35444611 12.56047981 1.26609109 6.12412855 8.94221356 3.70954443 6.05660032 7.17783093 3.23575512 5.73288495 14.49212904 1.11661868 8.70475278 3.42755720 0.87078206 8.50958895 10.85367797 3.51473510 8.46826836 5.34655408 3.38741592 8.16232585 12.63730503 6.09868896 1.66133669 9.05363092 8.48283992 0.93745961 7.21388894 7.93822578 1.18113690 14.44839073 5.82458611 3.56937560 3.47335949 5.85725940 4.11193368 10.79327251 8.26296294 3.36034025 5.36980277 8.18683008 3.43624509 12.55412763 6.17058937 6.58831658 9.01652147 8.54517872 5.86532575 7.14065542 7.97031256 6.38107214 15.21873057 5.89578386 8.44665731 3.45139346 5.76001294 8.98596664 10.84576152 8.36135709 8.25931292 5.29831063 8.21574168 8.33479028 12.75296959 9.40668185 3.75796044 15.25809188 5.29370493 2.10395031 15.16889052 5.51286044 5.01357581 16.24781344 0.70692810 0.14143130 2.41478164 0.80353884 0.27316204 10.26624764 2.94701270 2.33916484 6.28180932 2.90156734 1.80813926 12.92492197 1.51404906 2.61121924 2.51433031 1.53129397 2.68813710 9.71572152 4.08417504 4.76374080 6.26956649 3.51817758 4.23751751 13.93414097 4.54227258 3.00339733 4.30632479 4.37914506 3.64662584 11.25425522 2.17959907 4.23687165 4.54798131 1.95084697 3.96719545 12.01944612 2.61443487 0.67776306 8.34076855 1.47914841 0.66474036 14.93966215 0.14594088 1.40313959 7.86828051 8.74155210 2.23400034 15.43045916 0.50428893 5.06346838 2.56385689 0.70026094 5.12930052 10.09720521 3.01378936 7.22495900 6.27767528 3.73056448 6.70760577 13.26860604 1.62501903 7.42434143 2.49227408 1.41301176 7.57705724 9.64875420 4.11910248 9.66193090 6.27925805 3.68232630 9.21034851 13.84539973 4.65353049 7.88023344 4.34164437 4.29534108 8.47306257 11.32413319 2.28489288 9.10392280 4.49575305 1.83817086 8.38847524 12.16751726 2.70938187 5.61923187 8.39061047 0.28934443 6.25200648 7.65413605 8.93415823 5.20160464 15.92848947 5.44645962 9.61874407 2.44216134 5.61773865 0.77525937 10.33697416 7.97477322 1.89250363 6.00259566 7.66002632 1.95723437 13.02961863 6.34807203 2.30088575 2.53032251 6.42911749 3.15709059 9.60395157 8.57547956 4.32833009 6.63676609 9.02437690 4.16086946 13.72266376 9.51131538 3.20221439 4.34874342 9.23203752 3.17467139 11.40587214 6.98898801 3.94268206 4.55148891 6.89338659 4.23877657 12.04731171 7.40348147 0.94330416 8.42360953 6.50593917 0.96143240 15.23330751 4.96210037 1.80524071 7.91039668 3.83254532 1.48124500 15.49357872 5.40974702 4.75820953 2.47044534 5.73782678 5.63543814 10.25661488 8.05978958 6.77225095 5.88407620 8.22401646 6.99065741 13.69897158 6.38817858 7.16376603 2.51242728 6.32808565 8.08806331 9.62084715 8.67768169 9.19783710 6.59029564 8.64784663 9.53024411 13.90691965 9.60863921 8.12604005 4.27781893 9.13650411 8.06737369 11.37972169 7.09137061 8.85605361 4.48321315 6.76749329 8.82105611 12.15890829 7.57318572 6.05444458 8.42242995 6.51452821 5.65435869 15.12834939 5.07830460 6.63345802 7.82360556 4.07469294 5.72095449 15.92506317 5.56559690 3.37394800 16.13501080 5.25137161 2.54091758 13.57390221 8.05816540 7.55931273 16.35187896 1.18245930 3.57562687 15.79722113 1.72660619 6.26257497 14.80739064 5.94220015 5.37143460 17.79124633 3.54630816 6.75827097 18.71959017 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 5.99985973 2.17744080 13.04985991 0.79369396 0.10984470 14.51858498 7.47118082 8.32916069 16.26759296 1.46986431 2.64187585 15.85195850 1.27436811 5.93702358 15.60564198 6.87754866 5.25252047 18.02951450 4.38578835 6.28914832 18.76513874 3.34563393 6.77931393 17.75823767 -------------------------------------------------------------------------------------------------------- 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 426145. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12079. 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 1348 Maximum index for augmentation-charges 1351 (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) : 0.4231612E+04 (-0.2386382E+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 = 45866.10842134 -Hartree energ DENC = -75971.14129731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.81500020 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00853501 eigenvalues EBANDS = -1936.22176211 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4231.61174352 eV energy without entropy = 4231.62027853 energy(sigma->0) = 4231.61458852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4662348E+04 (-0.4559297E+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 = 45866.10842134 -Hartree energ DENC = -75971.14129731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.81500020 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01864204 eigenvalues EBANDS = -6598.59707674 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.73639406 eV energy without entropy = -430.75503610 energy(sigma->0) = -430.74260808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5127798E+03 (-0.5105709E+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 = 45866.10842134 -Hartree energ DENC = -75971.14129731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.81500020 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01275582 eigenvalues EBANDS = -7111.37095928 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.51616282 eV energy without entropy = -943.52891864 energy(sigma->0) = -943.52041476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1220963E+02 (-0.1216411E+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 = 45866.10842134 -Hartree energ DENC = -75971.14129731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.81500020 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01262593 eigenvalues EBANDS = -7123.58045699 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.72579042 eV energy without entropy = -955.73841635 energy(sigma->0) = -955.72999906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4011405E+00 (-0.4005897E+00) number of electron 559.9999882 magnetization augmentation part 51.8905337 magnetization Broyden mixing: rms(total) = 0.81253E+01 rms(broyden)= 0.81197E+01 rms(prec ) = 0.84370E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45866.10842134 -Hartree energ DENC = -75971.14129731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.81500020 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01259057 eigenvalues EBANDS = -7123.98156215 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -956.12693094 eV energy without entropy = -956.13952151 energy(sigma->0) = -956.13112780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1081006E+03 (-0.4711399E+02) number of electron 559.9999907 magnetization augmentation part 42.2456786 magnetization Broyden mixing: rms(total) = 0.37634E+01 rms(broyden)= 0.37611E+01 rms(prec ) = 0.37961E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1345 1.1345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45866.10842134 -Hartree energ DENC = -77276.34834580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.80594089 PAW double counting = 45914.96736969 -45518.33971454 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5770.94876955 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -848.02633117 eV energy without entropy = -848.03792698 energy(sigma->0) = -848.03019644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4661723E+00 (-0.1439294E+01) number of electron 559.9999908 magnetization augmentation part 41.5666790 magnetization Broyden mixing: rms(total) = 0.14624E+01 rms(broyden)= 0.14622E+01 rms(prec ) = 0.14904E+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 = 45866.10842134 -Hartree energ DENC = -77484.39403003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.96296338 PAW double counting = 65573.53027760 -65176.57255709 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5573.92400093 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.56015890 eV energy without entropy = -847.57175473 energy(sigma->0) = -847.56402418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3359193E+00 (-0.9587585E-01) number of electron 559.9999908 magnetization augmentation part 41.7803096 magnetization Broyden mixing: rms(total) = 0.59262E+00 rms(broyden)= 0.59260E+00 rms(prec ) = 0.60988E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5576 1.0863 1.0863 2.5001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45866.10842134 -Hartree energ DENC = -77581.41678149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.94406050 PAW double counting = 75632.01288422 -75235.10978429 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5480.49180676 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22423964 eV energy without entropy = -847.23583548 energy(sigma->0) = -847.22810492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4466510E-01 (-0.4104337E-01) number of electron 559.9999908 magnetization augmentation part 41.7054817 magnetization Broyden mixing: rms(total) = 0.85716E-01 rms(broyden)= 0.85672E-01 rms(prec ) = 0.96217E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5023 2.5216 1.0376 1.0376 1.4122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45866.10842134 -Hartree energ DENC = -77705.35907640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.85436918 PAW double counting = 83467.90692983 -83071.57933357 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5361.83965176 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.17957454 eV energy without entropy = -847.19117038 energy(sigma->0) = -847.18343982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.6595047E-02 (-0.7081532E-02) number of electron 559.9999908 magnetization augmentation part 41.6622572 magnetization Broyden mixing: rms(total) = 0.58898E-01 rms(broyden)= 0.58869E-01 rms(prec ) = 0.67084E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3860 2.5552 1.6668 1.0265 1.0265 0.6551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45866.10842134 -Hartree energ DENC = -77728.62820197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.41307152 PAW double counting = 83030.72552231 -82634.36188618 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5339.17186344 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.18616959 eV energy without entropy = -847.19776543 energy(sigma->0) = -847.19003487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.1288360E-03 (-0.6473953E-03) number of electron 559.9999908 magnetization augmentation part 41.6758629 magnetization Broyden mixing: rms(total) = 0.33301E-01 rms(broyden)= 0.33298E-01 rms(prec ) = 0.42114E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4764 2.5031 2.2520 1.0319 1.0319 1.0197 1.0197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45866.10842134 -Hartree energ DENC = -77739.24742682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.51507877 PAW double counting = 82819.69671746 -82423.25165695 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5328.73594139 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.18604075 eV energy without entropy = -847.19763659 energy(sigma->0) = -847.18990603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.1480374E-02 (-0.7025494E-03) number of electron 559.9999908 magnetization augmentation part 41.6763741 magnetization Broyden mixing: rms(total) = 0.11716E-01 rms(broyden)= 0.11704E-01 rms(prec ) = 0.20742E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5044 2.9546 2.5199 1.1476 1.1476 0.9040 0.9286 0.9286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45866.10842134 -Hartree energ DENC = -77756.14685781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.65504416 PAW double counting = 82499.05596822 -82102.54470075 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5312.04416312 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.18752112 eV energy without entropy = -847.19911697 energy(sigma->0) = -847.19138641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3375645E-02 (-0.4316222E-03) number of electron 559.9999908 magnetization augmentation part 41.6815992 magnetization Broyden mixing: rms(total) = 0.13444E-01 rms(broyden)= 0.13438E-01 rms(prec ) = 0.17555E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5036 3.1285 2.5405 1.1466 1.1466 1.1457 1.1457 0.8878 0.8878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45866.10842134 -Hartree energ DENC = -77768.61561597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.72489150 PAW double counting = 82401.95894498 -82005.39939530 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5299.69691016 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19089677 eV energy without entropy = -847.20249261 energy(sigma->0) = -847.19476205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.3929463E-02 (-0.2801128E-03) number of electron 559.9999908 magnetization augmentation part 41.6809346 magnetization Broyden mixing: rms(total) = 0.94088E-02 rms(broyden)= 0.94005E-02 rms(prec ) = 0.12276E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5993 3.4947 2.4490 2.2046 1.1365 1.1365 0.9007 1.0333 1.0192 1.0192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45866.10842134 -Hartree energ DENC = -77775.79769992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75089165 PAW double counting = 82450.05238496 -82053.49249372 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5292.54509739 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19482623 eV energy without entropy = -847.20642207 energy(sigma->0) = -847.19869151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.4832522E-02 (-0.1213330E-03) number of electron 559.9999908 magnetization augmentation part 41.6788410 magnetization Broyden mixing: rms(total) = 0.35888E-02 rms(broyden)= 0.35826E-02 rms(prec ) = 0.53927E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7121 4.8143 2.7708 2.4865 1.0818 1.0818 1.0826 1.0826 0.9208 0.9208 0.8787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45866.10842134 -Hartree energ DENC = -77784.34283387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78546193 PAW double counting = 82548.80447281 -82152.25242854 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5284.03151927 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19965875 eV energy without entropy = -847.21125460 energy(sigma->0) = -847.20352404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.2224049E-02 (-0.4100464E-04) number of electron 559.9999908 magnetization augmentation part 41.6775935 magnetization Broyden mixing: rms(total) = 0.36904E-02 rms(broyden)= 0.36890E-02 rms(prec ) = 0.43536E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7146 5.3359 2.8268 2.4706 1.0226 1.0226 1.0252 1.0252 1.1974 1.1165 0.8573 0.9606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45866.10842134 -Hartree energ DENC = -77788.46704179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79024884 PAW double counting = 82565.04999351 -82168.50193938 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5279.91033216 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20188280 eV energy without entropy = -847.21347865 energy(sigma->0) = -847.20574808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1059995E-02 (-0.2003622E-04) number of electron 559.9999908 magnetization augmentation part 41.6777578 magnetization Broyden mixing: rms(total) = 0.24961E-02 rms(broyden)= 0.24944E-02 rms(prec ) = 0.29618E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7271 5.6580 2.8274 2.4582 1.3233 1.3233 1.2926 1.0546 1.0546 0.8729 0.8729 0.9940 0.9940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45866.10842134 -Hartree energ DENC = -77789.57111951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78519182 PAW double counting = 82549.41335733 -82152.86603136 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5278.80152925 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20294280 eV energy without entropy = -847.21453864 energy(sigma->0) = -847.20680808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2346 total energy-change (2. order) :-0.7134813E-03 (-0.2766661E-05) number of electron 559.9999908 magnetization augmentation part 41.6780026 magnetization Broyden mixing: rms(total) = 0.13565E-02 rms(broyden)= 0.13562E-02 rms(prec ) = 0.17226E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8721 6.8952 3.2337 2.5386 2.4789 0.9683 0.9683 1.1781 1.1781 0.8697 1.0416 1.0416 0.9725 0.9725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45866.10842134 -Hartree energ DENC = -77790.24597276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78206276 PAW double counting = 82538.95315898 -82142.40659975 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5278.12349369 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20365628 eV energy without entropy = -847.21525212 energy(sigma->0) = -847.20752156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.5508856E-03 (-0.4087091E-05) number of electron 559.9999908 magnetization augmentation part 41.6783594 magnetization Broyden mixing: rms(total) = 0.72553E-03 rms(broyden)= 0.72479E-03 rms(prec ) = 0.86994E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8580 7.0988 3.4128 2.6133 2.4792 0.9883 0.9883 1.2308 1.2308 1.0286 1.0286 0.8698 0.8698 1.0866 1.0866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45866.10842134 -Hartree energ DENC = -77790.94926879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77933124 PAW double counting = 82531.75872092 -82135.21293482 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5277.41724389 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20420717 eV energy without entropy = -847.21580301 energy(sigma->0) = -847.20807245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2706 total energy-change (2. order) :-0.9242930E-04 (-0.3159674E-05) number of electron 559.9999908 magnetization augmentation part 41.6780844 magnetization Broyden mixing: rms(total) = 0.67552E-03 rms(broyden)= 0.67437E-03 rms(prec ) = 0.75166E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8175 7.3444 3.5430 2.8043 2.4769 1.2551 1.2551 0.9833 0.9833 1.1239 1.1239 0.9183 0.9183 0.9547 0.7890 0.7890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45866.10842134 -Hartree energ DENC = -77791.08426765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78218762 PAW double counting = 82533.36361257 -82136.81769282 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5277.28532750 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20429959 eV energy without entropy = -847.21589544 energy(sigma->0) = -847.20816488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3480571E-04 (-0.3193870E-06) number of electron 559.9999908 magnetization augmentation part 41.6782234 magnetization Broyden mixing: rms(total) = 0.58738E-03 rms(broyden)= 0.58735E-03 rms(prec ) = 0.63574E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8266 7.4238 3.7676 2.8186 2.4512 1.6720 1.2470 1.2470 1.0546 1.0546 0.8626 0.8963 0.8963 0.9479 0.9479 0.9691 0.9691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45866.10842134 -Hartree energ DENC = -77791.13335623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78197608 PAW double counting = 82532.71435125 -82136.16736235 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5277.23713133 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20433440 eV energy without entropy = -847.21593024 energy(sigma->0) = -847.20819968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2047631E-04 (-0.2083553E-06) number of electron 559.9999908 magnetization augmentation part 41.6782565 magnetization Broyden mixing: rms(total) = 0.26835E-03 rms(broyden)= 0.26824E-03 rms(prec ) = 0.30291E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9029 7.8201 4.6787 2.9323 2.4998 2.2348 1.2345 1.2345 0.9856 0.9856 1.0137 1.0137 1.0308 1.0308 0.8626 0.8626 0.9645 0.9645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45866.10842134 -Hartree energ DENC = -77791.17743929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78255673 PAW double counting = 82535.02264113 -82138.47507195 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5277.19422968 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20435488 eV energy without entropy = -847.21595072 energy(sigma->0) = -847.20822016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.8098083E-05 (-0.1622925E-06) number of electron 559.9999908 magnetization augmentation part 41.6782565 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45866.10842134 -Hartree energ DENC = -77791.23662754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78317021 PAW double counting = 82535.53742460 -82138.98959802 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5277.13592040 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20436297 eV energy without entropy = -847.21595882 energy(sigma->0) = -847.20822826 -------------------------------------------------------------------------------------------------------- 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 -90.3100 2 -90.2993 3 -90.2478 4 -89.9474 5 -90.0660 6 -90.2173 7 -90.4336 8 -90.1793 9 -90.2394 10 -90.2335 11 -89.9183 12 -90.4474 13 -90.2041 14 -90.3827 15 -90.4596 16 -90.2807 17 -91.1951 18 -89.9637 19 -90.4003 20 -90.1889 21 -90.4785 22 -90.2435 23 -90.1703 24 -90.6546 25 -89.9411 26 -90.5886 27 -90.1823 28 -91.2057 29 -90.7898 30 -90.6945 31 -90.5018 32 -75.4321 33 -76.3206 34 -76.1493 35 -76.0067 36 -76.4476 37 -76.1236 38 -76.1407 39 -75.9689 40 -76.0569 41 -76.2364 42 -76.0646 43 -75.7102 44 -76.1965 45 -76.3205 46 -76.1971 47 -76.7598 48 -75.4617 49 -75.9698 50 -76.0998 51 -76.2119 52 -76.4118 53 -76.2096 54 -76.1572 55 -76.2213 56 -76.0437 57 -76.3490 58 -76.0435 59 -76.3664 60 -76.1178 61 -76.0700 62 -76.5118 63 -75.4642 64 -76.5198 65 -76.1315 66 -76.9471 67 -76.5030 68 -76.4330 69 -76.1145 70 -76.6031 71 -76.0670 72 -76.3767 73 -76.0521 74 -76.5515 75 -76.2748 76 -76.7897 77 -76.2912 78 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----------------------------------------------------------------------------------- 1.25824 1.24101 9.03691 0.016177 0.084515 0.066165 3.65212 1.18156 7.18930 -0.084851 -0.053346 -0.084141 2.94423 0.85241 14.25394 0.008755 -0.004030 -0.003421 0.98910 3.84707 3.50002 -0.006859 -0.017724 -0.037107 0.92085 3.69558 10.83033 -0.041571 0.526436 -0.576066 3.43530 3.58730 5.34971 -0.010843 0.012225 -0.087834 3.37320 3.35445 12.56048 0.013967 -0.023410 -0.034504 1.26609 6.12413 8.94221 -0.111634 -0.234847 0.227926 3.70954 6.05660 7.17783 -0.030818 0.002606 0.032676 3.23576 5.73288 14.49213 -0.014395 -0.001464 -0.001923 1.11662 8.70475 3.42756 0.001052 -0.009302 -0.045029 0.87078 8.50959 10.85368 0.416413 -0.208623 -0.025284 3.51474 8.46827 5.34655 -0.020009 -0.031164 -0.097041 3.38742 8.16233 12.63731 0.018777 0.040338 -0.037495 6.09869 1.66134 9.05363 0.034005 -0.039875 -0.231396 8.48284 0.93746 7.21389 0.067748 -0.036388 -0.119074 7.93823 1.18114 14.44839 -0.001046 0.002792 0.004884 5.82459 3.56938 3.47336 0.043915 -0.007700 -0.018024 5.85726 4.11193 10.79327 -0.258866 0.855500 -0.186482 8.26296 3.36034 5.36980 0.008835 0.067511 -0.092485 8.18683 3.43625 12.55413 0.010037 0.019572 0.003070 6.17059 6.58832 9.01652 -0.061109 -0.082202 0.102780 8.54518 5.86533 7.14066 0.071433 0.014456 0.010246 7.97031 6.38107 15.21873 -0.040807 -0.016665 0.018568 5.89578 8.44666 3.45139 0.049434 -0.009027 -0.001375 5.76001 8.98597 10.84576 0.377887 -0.651129 0.559405 8.36136 8.25931 5.29831 0.010731 0.003975 -0.111709 8.21574 8.33479 12.75297 0.010960 -0.015355 0.029323 9.40668 3.75796 15.25809 -0.012708 0.022219 -0.006636 5.29370 2.10395 15.16889 0.037211 0.015944 0.007816 5.51286 5.01358 16.24781 0.101807 -0.036396 0.011252 0.70693 0.14143 2.41478 -0.016942 -0.015359 0.023342 0.80354 0.27316 10.26625 -0.110495 -0.014588 -0.024379 2.94701 2.33916 6.28181 0.005222 0.006855 0.037919 2.90157 1.80814 12.92492 -0.018015 0.015941 -0.015491 1.51405 2.61122 2.51433 0.000501 0.037774 0.012573 1.53129 2.68814 9.71572 -0.029663 -0.171197 -0.065024 4.08418 4.76374 6.26957 0.020794 -0.067693 -0.004331 3.51818 4.23752 13.93414 -0.005802 0.019379 -0.007840 4.54227 3.00340 4.30632 0.031836 -0.020599 0.013346 4.37915 3.64663 11.25426 -0.501660 -0.669156 1.171085 2.17960 4.23687 4.54798 -0.037235 0.019834 0.022354 1.95085 3.96720 12.01945 0.018274 0.006703 0.011814 2.61443 0.67776 8.34077 0.025464 -0.005527 -0.011917 1.47915 0.66474 14.93966 -0.016708 -0.001510 -0.002046 0.14594 1.40314 7.86828 -0.035198 0.025976 -0.019552 8.74155 2.23400 15.43046 0.000650 -0.006759 0.010615 0.50429 5.06347 2.56386 -0.008724 -0.017825 0.024753 0.70026 5.12930 10.09721 -0.297479 0.179208 -0.493204 3.01379 7.22496 6.27768 -0.013009 0.049834 -0.005922 3.73056 6.70761 13.26861 0.038054 0.002236 0.000236 1.62502 7.42434 2.49227 0.003223 0.007053 0.025231 1.41301 7.57706 9.64875 -0.041349 0.135866 0.032762 4.11910 9.66193 6.27926 0.020796 -0.023143 0.027325 3.68233 9.21035 13.84540 0.000443 -0.002473 -0.002210 4.65353 7.88023 4.34164 0.014652 0.004307 0.033755 4.29534 8.47306 11.32413 0.111777 -0.092612 0.062586 2.28489 9.10392 4.49575 -0.011401 0.025544 0.036505 1.83817 8.38848 12.16752 0.010862 -0.054278 -0.007319 2.70938 5.61923 8.39061 0.067868 0.019663 -0.068920 0.28934 6.25201 7.65414 -0.015631 0.065522 -0.079677 8.93416 5.20160 15.92849 0.031679 -0.011626 0.005871 5.44646 9.61874 2.44216 0.012248 -0.011202 0.015569 5.61774 0.77526 10.33697 0.068858 -0.057137 0.257498 7.97477 1.89250 6.00260 -0.025768 0.023122 0.043076 7.66003 1.95723 13.02962 0.006229 0.015230 -0.003943 6.34807 2.30089 2.53032 -0.009586 0.026556 0.008292 6.42912 3.15709 9.60395 0.085936 -0.053706 0.202029 8.57548 4.32833 6.63677 -0.010641 -0.086748 -0.030503 9.02438 4.16087 13.72266 0.020759 -0.010303 -0.012116 9.51132 3.20221 4.34874 0.051728 -0.032542 0.005599 9.23204 3.17467 11.40587 1.093093 -0.332055 -1.727601 6.98899 3.94268 4.55149 -0.043936 0.012865 0.016551 6.89339 4.23878 12.04731 0.005478 0.000751 0.000088 7.40348 0.94330 8.42361 -0.097827 0.025290 0.086706 6.50594 0.96143 15.23331 0.009759 -0.028005 -0.023276 4.96210 1.80524 7.91040 0.077865 0.018075 0.096231 3.83255 1.48124 15.49358 -0.023800 0.004868 -0.025416 5.40975 4.75821 2.47045 -0.008068 -0.002665 -0.006577 5.73783 5.63544 10.25661 -0.195158 0.062077 -0.330725 8.05979 6.77225 5.88408 -0.032381 0.040060 0.009614 8.22402 6.99066 13.69897 0.040893 0.017796 -0.017164 6.38818 7.16377 2.51243 0.008878 0.018242 0.015439 6.32809 8.08806 9.62085 -0.012340 0.128619 -0.045570 8.67768 9.19784 6.59030 0.012462 -0.021060 0.023686 8.64785 9.53024 13.90692 0.016143 -0.008078 -0.013276 9.60864 8.12604 4.27782 0.059908 -0.026736 0.024990 9.13650 8.06737 11.37972 -0.662075 0.464333 1.599759 7.09137 8.85605 4.48321 -0.050356 0.036826 0.004574 6.76749 8.82106 12.15891 0.002434 0.003078 -0.002694 7.57319 6.05444 8.42243 -0.024476 -0.005229 0.000309 6.51453 5.65436 15.12835 -0.005680 -0.021035 -0.078305 5.07830 6.63346 7.82361 0.012282 0.022516 -0.041593 4.07469 5.72095 15.92506 -0.091752 0.019153 -0.084157 5.56560 3.37395 16.13501 0.035030 0.030245 -0.042800 5.25137 2.54092 13.57390 -0.023474 -0.038573 -0.034366 8.05817 7.55931 16.35188 -0.002190 -0.012572 -0.013102 1.18246 3.57563 15.79722 0.007867 0.003789 -0.003767 1.72661 6.26257 14.80739 -0.037287 0.037789 0.046422 5.94220 5.37143 17.79125 -0.107215 0.099676 -0.087259 3.54631 6.75827 18.71959 -0.805957 0.433977 -0.247183 1.01464 1.08523 2.51103 0.002858 -0.016185 -0.013642 1.95568 2.89529 1.69761 0.007143 -0.015338 -0.005509 0.94436 5.95778 2.56480 0.010535 0.012211 -0.012114 2.05618 7.67303 1.65822 -0.000159 -0.016231 0.000853 5.78160 0.81113 2.52924 0.002110 -0.015173 -0.027847 6.72430 2.56641 1.67514 0.000096 -0.011975 0.003529 5.78424 5.68039 2.53562 0.012850 0.019793 -0.011038 6.77779 7.41649 1.65929 0.003817 -0.018536 0.004405 5.99986 2.17744 13.04986 0.018522 -0.015383 -0.037820 0.79369 0.10984 14.51858 -0.011623 -0.002392 -0.000520 7.47118 8.32916 16.26759 0.008868 -0.020894 -0.000606 1.46986 2.64188 15.85196 0.011084 -0.012242 0.004828 1.27437 5.93702 15.60564 0.076069 -0.015642 0.057409 6.87755 5.25252 18.02951 -0.073934 0.035746 0.032224 4.38579 6.28915 18.76514 0.579559 -0.291186 -0.037986 3.34563 6.77931 17.75824 0.147903 -0.050655 0.437471 ----------------------------------------------------------------------------------- total drift: 0.097340 0.030253 -0.008443 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.2043629747 eV energy without entropy= -847.2159588177 energy(sigma->0) = -847.20822826 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.150 6 0.619 0.975 0.509 2.103 7 0.604 0.922 0.470 1.996 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.623 0.968 0.491 2.082 11 0.627 0.983 0.505 2.115 12 0.619 0.980 0.514 2.114 13 0.619 0.975 0.508 2.102 14 0.621 0.980 0.511 2.112 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 2.051 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 2.224 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.944 0.469 2.032 25 0.629 0.982 0.500 2.112 26 0.616 0.966 0.502 2.083 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 0.628 0.975 0.492 2.095 31 0.624 0.969 0.490 2.084 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 4.228 35 1.237 2.977 0.006 4.220 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.236 3.001 0.006 4.242 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.216 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 2.962 0.006 4.204 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 2.988 0.005 4.228 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 2.997 0.005 4.235 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 1.240 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 2.992 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 2.996 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 1.238 2.997 0.006 4.240 75 1.232 3.005 0.005 4.242 76 1.241 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 4.205 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.213 91 1.231 3.008 0.005 4.244 92 1.240 2.986 0.006 4.231 93 1.231 3.007 0.005 4.242 94 1.238 2.970 0.006 4.215 95 1.233 2.989 0.005 4.227 96 1.244 2.986 0.010 4.240 97 1.243 2.955 0.011 4.209 98 1.245 2.959 0.011 4.215 99 1.243 2.963 0.010 4.216 100 1.240 2.963 0.010 4.213 101 1.249 2.939 0.015 4.204 102 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 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.157 115 0.151 0.006 0.000 0.157 116 0.159 0.006 0.000 0.165 117 0.154 0.005 0.000 0.160 -------------------------------------------------- tot 108.13 239.32 16.12 363.57 total amount of memory used by VASP MPI-rank0 426145. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12079. 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): 1077.292 User time (sec): 891.529 System time (sec): 185.763 Elapsed time (sec): 1079.542 Maximum memory used (kb): 943392. Average memory used (kb): N/A Minor page faults: 271524 Major page faults: 0 Voluntary context switches: 23587