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 10:20:54 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 0.693- 92 1.63 94 1.63 100 1.64 95 1.65 32 0.073 0.015 0.103- 102 1.00 11 1.61 33 0.082 0.028 0.438- 12 1.62 1 1.63 34 0.302 0.240 0.268- 2 1.63 6 1.63 35 0.298 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 0.888 0.978 0.594- 17 1.66 28 1.72 87 0.986 0.834 0.183- 27 1.62 11 1.62 88 0.938 0.828 0.486- 12 1.63 28 1.67 89 0.728 0.909 0.191- 27 1.62 25 1.63 90 0.695 0.905 0.519- 28 1.64 26 1.66 91 0.777 0.621 0.360- 22 1.61 23 1.62 92 0.669 0.580 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 1.65 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 0.609 0.552 0.759- 115 0.97 31 1.64 101 0.363 0.694 0.799- 117 0.96 116 0.98 102 0.104 0.111 0.107- 32 1.00 103 0.201 0.297 0.072- 36 0.97 104 0.097 0.611 0.109- 48 1.00 105 0.211 0.787 0.071- 52 0.97 106 0.593 0.083 0.108- 63 1.00 107 0.690 0.263 0.072- 67 0.97 108 0.594 0.583 0.108- 79 1.00 109 0.696 0.761 0.071- 83 0.97 110 0.616 0.223 0.557- 96 0.98 111 0.081 0.011 0.620- 45 0.98 112 0.767 0.855 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 0.451 0.645 0.801- 101 0.98 117 0.344 0.696 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 0.302121060 0.087437460 0.608391750 0.101505090 0.394800890 0.149396730 0.094500930 0.379254990 0.462287630 0.352544350 0.368142890 0.228349920 0.346205250 0.344244180 0.536173920 0.129931190 0.628481880 0.381694370 0.380687870 0.621551870 0.306382490 0.332021630 0.588251390 0.618521530 0.114591750 0.893315570 0.146303740 0.089363040 0.873287100 0.463284370 0.360695780 0.869046620 0.228215260 0.347709010 0.837637080 0.539421180 0.625871170 0.170492830 0.386450170 0.870542010 0.096205750 0.307921610 0.814678290 0.121246830 0.616725200 0.597741670 0.366303200 0.148258790 0.601094730 0.421982620 0.460705990 0.847977380 0.344851180 0.229207620 0.840194160 0.352697200 0.535869030 0.633249870 0.676118660 0.384866170 0.876939460 0.601922530 0.304795670 0.817884100 0.654761380 0.649577580 0.605048260 0.866828810 0.147321180 0.591114920 0.922174830 0.462946460 0.858074970 0.847602800 0.226156010 0.843171430 0.855398260 0.544361980 0.965403190 0.385631140 0.651264750 0.543312070 0.215896150 0.647436760 0.565823880 0.514515810 0.693433410 0.072547710 0.014514230 0.103073870 0.082462280 0.028032950 0.438210170 0.302433900 0.240054190 0.268136210 0.297721580 0.185588110 0.551664000 0.155377600 0.267973470 0.107323060 0.157147340 0.275867080 0.414711210 0.419133920 0.488873600 0.267613630 0.361092720 0.434887530 0.594752780 0.466145670 0.308220310 0.183813540 0.449404890 0.374230920 0.480382830 0.223678930 0.434804240 0.194128540 0.200242870 0.407141820 0.513052130 0.268303470 0.069554680 0.356021960 0.151725290 0.068251560 0.637672230 0.014977020 0.143995640 0.335854020 0.897049670 0.229294720 0.658655200 0.051752090 0.519632810 0.109437080 0.071863500 0.526388760 0.430994670 0.309286780 0.741453380 0.267959750 0.383151460 0.688453780 0.566426740 0.166765770 0.761914780 0.106381600 0.145008760 0.777587070 0.411852740 0.422718310 0.991544910 0.268027310 0.377881590 0.945173990 0.590971080 0.477563390 0.808700190 0.185321140 0.440804600 0.869538620 0.483365540 0.234484590 0.934279950 0.191899200 0.188753010 0.860620950 0.519361030 0.278047300 0.576667420 0.358149440 0.029693650 0.641605210 0.326713360 0.916996830 0.533832500 0.679916210 0.558936860 0.987112910 0.104242560 0.576514180 0.079560130 0.441229100 0.818402230 0.194216080 0.256218100 0.786131160 0.200929410 0.556155000 0.651463830 0.236125840 0.108005680 0.659781030 0.323992910 0.409940360 0.880049050 0.444190060 0.283287380 0.926183830 0.427018660 0.585740370 0.976088160 0.328623690 0.185624160 0.947427580 0.325797120 0.486854530 0.717237120 0.404613360 0.194278260 0.707441430 0.435009120 0.514228930 0.759774050 0.096805540 0.359557990 0.667716220 0.098538640 0.650195350 0.509230030 0.185260820 0.337651730 0.393284190 0.152022460 0.661321280 0.555169270 0.488305960 0.105449850 0.588838090 0.578330570 0.437799000 0.827126940 0.694994720 0.251159150 0.844188510 0.717426270 0.584727830 0.655579720 0.735173520 0.107241830 0.649412750 0.830028500 0.410661540 0.890537430 0.943917800 0.281303810 0.887526380 0.978057620 0.593599260 0.986075910 0.833925820 0.182596780 0.937623570 0.827905250 0.485738310 0.727744020 0.908842650 0.191363940 0.694534800 0.905258640 0.518995870 0.777189760 0.621330640 0.359507640 0.668628680 0.580102960 0.645638680 0.521155360 0.680751250 0.333947090 0.418230330 0.587034910 0.679749990 0.571360410 0.346157220 0.688662300 0.538885790 0.260601100 0.579335000 0.826977470 0.775723960 0.697980400 0.121356440 0.366902160 0.674278140 0.177255610 0.642944170 0.632175160 0.609478960 0.551684050 0.759256120 0.363329020 0.693804670 0.798723330 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 0.615794090 0.223426590 0.556977400 0.081378900 0.011281870 0.619714160 0.766760240 0.854757120 0.694385070 0.150859820 0.271099970 0.676627520 0.131027470 0.609204810 0.666238860 0.705501170 0.539150700 0.769529400 0.450866840 0.645116410 0.801010400 0.343856080 0.695511140 0.758394140 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 0.30212106 0.08743746 0.60839175 0.10150509 0.39480089 0.14939673 0.09450093 0.37925499 0.46228763 0.35254435 0.36814289 0.22834992 0.34620525 0.34424418 0.53617392 0.12993119 0.62848188 0.38169437 0.38068787 0.62155187 0.30638249 0.33202163 0.58825139 0.61852153 0.11459175 0.89331557 0.14630374 0.08936304 0.87328710 0.46328437 0.36069578 0.86904662 0.22821526 0.34770901 0.83763708 0.53942118 0.62587117 0.17049283 0.38645017 0.87054201 0.09620575 0.30792161 0.81467829 0.12124683 0.61672520 0.59774167 0.36630320 0.14825879 0.60109473 0.42198262 0.46070599 0.84797738 0.34485118 0.22920762 0.84019416 0.35269720 0.53586903 0.63324987 0.67611866 0.38486617 0.87693946 0.60192253 0.30479567 0.81788410 0.65476138 0.64957758 0.60504826 0.86682881 0.14732118 0.59111492 0.92217483 0.46294646 0.85807497 0.84760280 0.22615601 0.84317143 0.85539826 0.54436198 0.96540319 0.38563114 0.65126475 0.54331207 0.21589615 0.64743676 0.56582388 0.51451581 0.69343341 0.07254771 0.01451423 0.10307387 0.08246228 0.02803295 0.43821017 0.30243390 0.24005419 0.26813621 0.29772158 0.18558811 0.55166400 0.15537760 0.26797347 0.10732306 0.15714734 0.27586708 0.41471121 0.41913392 0.48887360 0.26761363 0.36109272 0.43488753 0.59475278 0.46614567 0.30822031 0.18381354 0.44940489 0.37423092 0.48038283 0.22367893 0.43480424 0.19412854 0.20024287 0.40714182 0.51305213 0.26830347 0.06955468 0.35602196 0.15172529 0.06825156 0.63767223 0.01497702 0.14399564 0.33585402 0.89704967 0.22929472 0.65865520 0.05175209 0.51963281 0.10943708 0.07186350 0.52638876 0.43099467 0.30928678 0.74145338 0.26795975 0.38315146 0.68845378 0.56642674 0.16676577 0.76191478 0.10638160 0.14500876 0.77758707 0.41185274 0.42271831 0.99154491 0.26802731 0.37788159 0.94517399 0.59097108 0.47756339 0.80870019 0.18532114 0.44080460 0.86953862 0.48336554 0.23448459 0.93427995 0.19189920 0.18875301 0.86062095 0.51936103 0.27804730 0.57666742 0.35814944 0.02969365 0.64160521 0.32671336 0.91699683 0.53383250 0.67991621 0.55893686 0.98711291 0.10424256 0.57651418 0.07956013 0.44122910 0.81840223 0.19421608 0.25621810 0.78613116 0.20092941 0.55615500 0.65146383 0.23612584 0.10800568 0.65978103 0.32399291 0.40994036 0.88004905 0.44419006 0.28328738 0.92618383 0.42701866 0.58574037 0.97608816 0.32862369 0.18562416 0.94742758 0.32579712 0.48685453 0.71723712 0.40461336 0.19427826 0.70744143 0.43500912 0.51422893 0.75977405 0.09680554 0.35955799 0.66771622 0.09853864 0.65019535 0.50923003 0.18526082 0.33765173 0.39328419 0.15202246 0.66132128 0.55516927 0.48830596 0.10544985 0.58883809 0.57833057 0.43779900 0.82712694 0.69499472 0.25115915 0.84418851 0.71742627 0.58472783 0.65557972 0.73517352 0.10724183 0.64941275 0.83002850 0.41066154 0.89053743 0.94391780 0.28130381 0.88752638 0.97805762 0.59359926 0.98607591 0.83392582 0.18259678 0.93762357 0.82790525 0.48573831 0.72774402 0.90884265 0.19136394 0.69453480 0.90525864 0.51899587 0.77718976 0.62133064 0.35950764 0.66862868 0.58010296 0.64563868 0.52115536 0.68075125 0.33394709 0.41823033 0.58703491 0.67974999 0.57136041 0.34615722 0.68866230 0.53888579 0.26060110 0.57933500 0.82697747 0.77572396 0.69798040 0.12135644 0.36690216 0.67427814 0.17725561 0.64294417 0.63217516 0.60947896 0.55168405 0.75925612 0.36332902 0.69380467 0.79872333 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 0.61579409 0.22342659 0.55697740 0.08137890 0.01128187 0.61971416 0.76676024 0.85475712 0.69438507 0.15085982 0.27109997 0.67662752 0.13102747 0.60920481 0.66623886 0.70550117 0.53915070 0.76952940 0.45086684 0.64511641 0.80101040 0.34385608 0.69551114 0.75839414 position of ions in cartesian coordinates (Angst): 1.25824390 1.24101145 9.03690520 3.65212271 1.18155697 7.18929855 2.94396429 0.85201859 14.25320723 0.98909808 3.84706621 3.50001878 0.92084730 3.69558198 10.83032666 3.43530496 3.58730213 5.34970885 3.37353474 3.35442545 12.56131102 1.26609109 6.12412855 8.94221356 3.70954443 6.05660032 7.17783093 3.23532501 5.73210978 14.49052448 1.11661868 8.70475278 3.42755720 0.87078206 8.50958895 10.85367797 3.51473510 8.46826836 5.34655408 3.38818786 8.16220375 12.63738679 6.09868896 1.66133669 9.05363092 8.48283992 0.93745961 7.21388894 7.93848595 1.18146791 14.44844063 5.82458611 3.56937560 3.47335949 5.85725940 4.11193368 10.79327251 8.26296294 3.36034025 5.36980277 8.18712076 3.43679438 12.55416816 6.17058937 6.58831658 9.01652147 8.54517872 5.86532575 7.14065542 7.96972439 6.38020441 15.21809568 5.89578386 8.44665731 3.45139346 5.76001294 8.98596664 10.84576152 8.36135709 8.25931292 5.29831063 8.21613223 8.33527437 12.75313827 9.40719761 3.75771323 15.25762216 5.29420667 2.10376117 15.16794123 5.51356895 5.01360670 16.24553603 0.70692810 0.14143130 2.41478164 0.80353884 0.27316204 10.26624764 2.94701270 2.33916484 6.28180932 2.90109435 1.80842993 12.92420766 1.51404906 2.61121924 2.51433031 1.53129397 2.68813710 9.71572152 4.08417504 4.76374080 6.26956649 3.51860301 4.23768326 13.93367781 4.54227258 3.00339733 4.30632479 4.37914506 3.64662584 11.25425522 2.17959907 4.23687165 4.54798131 1.95123060 3.96732018 12.01962112 2.61443487 0.67776306 8.34076855 1.47845978 0.66506504 14.93918095 0.14594088 1.40313959 7.86828051 8.74113904 2.23432113 15.43076326 0.50428893 5.06346838 2.56385689 0.70026094 5.12930052 10.09720521 3.01378936 7.22495900 6.27767528 3.73355043 6.70851394 13.27006441 1.62501903 7.42434143 2.49227408 1.41301176 7.57705724 9.64875420 4.11910248 9.66193090 6.27925805 3.68219914 9.21007781 13.84508135 4.65353049 7.88023344 4.34164437 4.29534108 8.47306257 11.32413319 2.28489288 9.10392280 4.49575305 1.83926973 8.38616594 12.16742402 2.70938187 5.61923187 8.39061047 0.28934443 6.25200648 7.65413605 8.93551055 5.20183471 15.92885939 5.44645962 9.61874407 2.44216134 5.61773865 0.77525937 10.33697416 7.97477322 1.89250363 6.00259566 7.66031359 1.95792047 13.02942137 6.34807203 2.30088575 2.53032251 6.42911749 3.15709059 9.60395157 8.57547956 4.32833009 6.63676609 9.02503162 4.16100647 13.72253795 9.51131538 3.20221439 4.34874342 9.23203752 3.17467139 11.40587214 6.98898801 3.94268206 4.55148891 6.89353568 4.23886807 12.04719082 7.40348147 0.94330416 8.42360953 6.50644052 0.96019204 15.23256860 4.96210037 1.80524071 7.91039668 3.83228700 1.48135550 15.49322333 5.40974702 4.75820953 2.47044534 5.73782678 5.63543814 10.25661488 8.05978958 6.77225095 5.88407620 8.22604298 6.99083115 13.69881649 6.38817858 7.16376603 2.51242728 6.32808565 8.08806331 9.62084715 8.67768169 9.19783710 6.59029564 8.64834106 9.53050643 13.90665351 9.60863921 8.12604005 4.27781893 9.13650411 8.06737369 11.37972169 7.09137061 8.85605361 4.48321315 6.76776934 8.82112987 12.15886916 7.57318572 6.05444458 8.42242995 6.51533182 5.65270888 15.12581639 5.07830460 6.63345802 7.82360556 4.07537017 5.72025601 15.92496525 5.56751867 3.37306672 16.13375999 5.25107558 2.53938051 13.57247499 8.05833310 7.55890250 16.35206146 1.18253599 3.57521206 15.79677249 1.72723539 6.26505373 14.81039735 5.93895802 5.37578592 17.78760942 3.54039424 6.76065472 18.71223458 1.01463687 1.08523349 2.51103380 1.95567547 2.89529433 1.69761093 0.94436278 5.95777508 2.56479939 2.05617790 7.67303333 1.65822080 5.78160430 0.81113337 2.52924437 6.72430354 2.56640706 1.67514073 5.78423829 5.68039249 2.53561693 6.77778728 7.41648702 1.65928746 6.00049467 2.17714019 13.04868829 0.79298204 0.10993415 14.51846503 7.47155714 8.32902690 16.26783122 1.47002636 2.64168486 15.85181302 1.27677360 5.93628661 15.60843082 6.87462916 5.25365695 18.02828853 4.39339077 6.28622074 18.76581533 3.35064368 6.77728311 17.76741523 -------------------------------------------------------------------------------------------------------- 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 426147. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12081. 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 1349 Maximum index for augmentation-charges 1353 (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) : 0.4231714E+04 (-0.2386392E+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 = 45878.05343983 -Hartree energ DENC = -75982.99581164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.82209883 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00797326 eigenvalues EBANDS = -1936.21763361 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4231.71403654 eV energy without entropy = 4231.72200981 energy(sigma->0) = 4231.71669430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4662440E+04 (-0.4559417E+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 = 45878.05343983 -Hartree energ DENC = -75982.99581164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.82209883 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01899985 eigenvalues EBANDS = -6598.68425355 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.72561028 eV energy without entropy = -430.74461013 energy(sigma->0) = -430.73194356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5127923E+03 (-0.5105831E+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 = 45878.05343983 -Hartree energ DENC = -75982.99581164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.82209883 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01320903 eigenvalues EBANDS = -7111.47080797 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.51795552 eV energy without entropy = -943.53116455 energy(sigma->0) = -943.52235853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1220993E+02 (-0.1216443E+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 = 45878.05343983 -Hartree energ DENC = -75982.99581164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.82209883 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01304192 eigenvalues EBANDS = -7123.68057288 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.72788753 eV energy without entropy = -955.74092946 energy(sigma->0) = -955.73223484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4015570E+00 (-0.4010167E+00) number of electron 559.9999888 magnetization augmentation part 51.8902584 magnetization Broyden mixing: rms(total) = 0.81252E+01 rms(broyden)= 0.81196E+01 rms(prec ) = 0.84369E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45878.05343983 -Hartree energ DENC = -75982.99581164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.82209883 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01299314 eigenvalues EBANDS = -7124.08208113 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -956.12944458 eV energy without entropy = -956.14243771 energy(sigma->0) = -956.13377562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080951E+03 (-0.4711237E+02) number of electron 559.9999912 magnetization augmentation part 42.2455560 magnetization Broyden mixing: rms(total) = 0.37633E+01 rms(broyden)= 0.37610E+01 rms(prec ) = 0.37960E+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 = 45878.05343983 -Hartree energ DENC = -77288.28800869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.81169031 PAW double counting = 45914.49565100 -45517.86764887 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5770.96820330 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -848.03431291 eV energy without entropy = -848.04590873 energy(sigma->0) = -848.03817819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4673124E+00 (-0.1438883E+01) number of electron 559.9999913 magnetization augmentation part 41.5663861 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= 1.2792 1.2792 1.2792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45878.05343983 -Hartree energ DENC = -77496.35415937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.97005511 PAW double counting = 65572.17469060 -65175.21666131 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5573.92313221 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.56700052 eV energy without entropy = -847.57859636 energy(sigma->0) = -847.57086580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3360532E+00 (-0.9576905E-01) number of electron 559.9999912 magnetization augmentation part 41.7798749 magnetization Broyden mixing: rms(total) = 0.59238E+00 rms(broyden)= 0.59236E+00 rms(prec ) = 0.60965E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5577 1.0865 1.0865 2.5002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45878.05343983 -Hartree energ DENC = -77593.37937280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.95364054 PAW double counting = 75635.11676508 -75238.21205295 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5480.49213382 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23094728 eV energy without entropy = -847.24254312 energy(sigma->0) = -847.23481256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4502766E-01 (-0.4094105E-01) number of electron 559.9999912 magnetization augmentation part 41.7051906 magnetization Broyden mixing: rms(total) = 0.85630E-01 rms(broyden)= 0.85586E-01 rms(prec ) = 0.96165E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5031 2.5216 1.0380 1.0380 1.4150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45878.05343983 -Hartree energ DENC = -77717.29575268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.86328976 PAW double counting = 83467.14017636 -83070.80985494 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5361.86598478 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.18591961 eV energy without entropy = -847.19751545 energy(sigma->0) = -847.18978489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.6519388E-02 (-0.7097388E-02) number of electron 559.9999912 magnetization augmentation part 41.6618481 magnetization Broyden mixing: rms(total) = 0.58811E-01 rms(broyden)= 0.58782E-01 rms(prec ) = 0.67025E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3867 2.5551 1.6712 1.0273 1.0273 0.6523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45878.05343983 -Hartree energ DENC = -77740.61105797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.42244760 PAW double counting = 83027.81364610 -82631.44762455 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5339.15205685 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19243900 eV energy without entropy = -847.20403484 energy(sigma->0) = -847.19630428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.1552741E-03 (-0.6498994E-03) number of electron 559.9999912 magnetization augmentation part 41.6755384 magnetization Broyden mixing: rms(total) = 0.33250E-01 rms(broyden)= 0.33247E-01 rms(prec ) = 0.42098E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4762 2.5042 2.2505 1.0320 1.0320 1.0191 1.0191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45878.05343983 -Hartree energ DENC = -77751.21445900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.52390503 PAW double counting = 82816.87581732 -82420.42865551 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5328.73109823 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19228372 eV energy without entropy = -847.20387957 energy(sigma->0) = -847.19614901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.1460234E-02 (-0.7050560E-03) number of electron 559.9999912 magnetization augmentation part 41.6760681 magnetization Broyden mixing: rms(total) = 0.11747E-01 rms(broyden)= 0.11735E-01 rms(prec ) = 0.20788E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5032 2.9500 2.5200 1.1472 1.1472 0.9019 0.9278 0.9278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45878.05343983 -Hartree energ DENC = -77768.10240118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66328428 PAW double counting = 82497.96254249 -82101.44976933 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5312.04960688 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19374396 eV energy without entropy = -847.20533980 energy(sigma->0) = -847.19760924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3377580E-02 (-0.4301513E-03) number of electron 559.9999912 magnetization augmentation part 41.6813050 magnetization Broyden mixing: rms(total) = 0.13454E-01 rms(broyden)= 0.13448E-01 rms(prec ) = 0.17593E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5033 3.1265 2.5404 1.1492 1.1492 1.1442 1.1442 0.8866 0.8866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45878.05343983 -Hartree energ DENC = -77780.52353611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73240039 PAW double counting = 82401.24383365 -82004.68298996 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5299.74903617 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19712154 eV energy without entropy = -847.20871738 energy(sigma->0) = -847.20098682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.3969420E-02 (-0.2829129E-03) number of electron 559.9999912 magnetization augmentation part 41.6806299 magnetization Broyden mixing: rms(total) = 0.94130E-02 rms(broyden)= 0.94047E-02 rms(prec ) = 0.12291E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5985 3.5011 2.4481 2.2081 1.1308 1.1308 0.9025 1.0295 1.0176 1.0176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45878.05343983 -Hartree energ DENC = -77787.76268823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75878432 PAW double counting = 82449.31729310 -82052.75579844 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5292.54088837 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20109096 eV energy without entropy = -847.21268680 energy(sigma->0) = -847.20495624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.4824689E-02 (-0.1197088E-03) number of electron 559.9999912 magnetization augmentation part 41.6786473 magnetization Broyden mixing: rms(total) = 0.35207E-02 rms(broyden)= 0.35145E-02 rms(prec ) = 0.53629E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7109 4.8121 2.7709 2.4870 1.0816 1.0816 1.0823 1.0823 0.9153 0.9153 0.8805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45878.05343983 -Hartree energ DENC = -77796.26585536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79253972 PAW double counting = 82547.25011860 -82150.69608115 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5284.06884412 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20591565 eV energy without entropy = -847.21751149 energy(sigma->0) = -847.20978093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.2260067E-02 (-0.4198743E-04) number of electron 559.9999912 magnetization augmentation part 41.6773089 magnetization Broyden mixing: rms(total) = 0.36672E-02 rms(broyden)= 0.36658E-02 rms(prec ) = 0.43364E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7116 5.3314 2.8225 2.4715 1.0173 1.0173 1.0227 1.0227 1.1742 1.1253 0.9652 0.8571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45878.05343983 -Hartree energ DENC = -77800.43328053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79780334 PAW double counting = 82564.29240920 -82167.74262683 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5279.90468757 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20817572 eV energy without entropy = -847.21977156 energy(sigma->0) = -847.21204100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1062136E-02 (-0.1881894E-04) number of electron 559.9999912 magnetization augmentation part 41.6774376 magnetization Broyden mixing: rms(total) = 0.24386E-02 rms(broyden)= 0.24370E-02 rms(prec ) = 0.29123E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7276 5.6547 2.8232 2.4584 1.3347 1.3347 1.2800 1.0552 1.0552 0.8727 0.8727 0.9947 0.9947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45878.05343983 -Hartree energ DENC = -77801.54289028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79296933 PAW double counting = 82548.78211034 -82152.23303556 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5278.79059834 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20923785 eV energy without entropy = -847.22083370 energy(sigma->0) = -847.21310313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2382 total energy-change (2. order) :-0.7251972E-03 (-0.2789245E-05) number of electron 559.9999912 magnetization augmentation part 41.6777000 magnetization Broyden mixing: rms(total) = 0.13459E-02 rms(broyden)= 0.13456E-02 rms(prec ) = 0.17139E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8692 6.8829 3.2245 2.5358 2.4706 0.9669 0.9669 1.1817 1.1817 0.8683 1.0368 1.0368 0.9733 0.9733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45878.05343983 -Hartree energ DENC = -77802.21827862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78950973 PAW double counting = 82538.25506750 -82141.70666593 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5278.11180239 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20996305 eV energy without entropy = -847.22155889 energy(sigma->0) = -847.21382833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2661 total energy-change (2. order) :-0.5469730E-03 (-0.3823850E-05) number of electron 559.9999912 magnetization augmentation part 41.6780529 magnetization Broyden mixing: rms(total) = 0.73934E-03 rms(broyden)= 0.73871E-03 rms(prec ) = 0.88686E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8594 7.0819 3.4063 2.6178 2.4753 1.2440 1.2440 0.9904 0.9904 1.0300 1.0300 0.8731 0.8731 1.0874 1.0874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45878.05343983 -Hartree energ DENC = -77802.91495609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78679166 PAW double counting = 82531.34763808 -82134.80000284 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5277.41218749 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21051002 eV energy without entropy = -847.22210587 energy(sigma->0) = -847.21437530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2697 total energy-change (2. order) :-0.9734200E-04 (-0.3239947E-05) number of electron 559.9999912 magnetization augmentation part 41.6777845 magnetization Broyden mixing: rms(total) = 0.66789E-03 rms(broyden)= 0.66670E-03 rms(prec ) = 0.74369E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8211 7.3516 3.5485 2.8078 2.4761 1.2637 1.2637 0.9856 0.9856 1.1252 1.1252 0.9113 0.9113 0.9569 0.8020 0.8020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45878.05343983 -Hartree energ DENC = -77803.05891215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78975502 PAW double counting = 82532.75063638 -82136.20290448 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5277.27138879 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21060736 eV energy without entropy = -847.22220321 energy(sigma->0) = -847.21447265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3443382E-04 (-0.3422908E-06) number of electron 559.9999912 magnetization augmentation part 41.6779243 magnetization Broyden mixing: rms(total) = 0.59123E-03 rms(broyden)= 0.59118E-03 rms(prec ) = 0.63862E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8282 7.4185 3.7704 2.8223 2.4539 1.6587 1.2613 1.2613 1.0567 1.0567 0.8575 0.8932 0.8932 0.9553 0.9553 0.9688 0.9688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45878.05343983 -Hartree energ DENC = -77803.11207124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78952400 PAW double counting = 82532.07443992 -82135.52565471 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5277.21908643 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21064180 eV energy without entropy = -847.22223764 energy(sigma->0) = -847.21450708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1963455E-04 (-0.2059722E-06) number of electron 559.9999912 magnetization augmentation part 41.6779505 magnetization Broyden mixing: rms(total) = 0.27869E-03 rms(broyden)= 0.27858E-03 rms(prec ) = 0.31243E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9063 7.8584 4.6876 2.9362 2.4947 2.2290 1.2465 1.2465 0.9930 0.9930 1.0050 1.0050 1.0298 1.0298 0.8655 0.8655 0.9607 0.9607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45878.05343983 -Hartree energ DENC = -77803.15565927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79011801 PAW double counting = 82534.28652716 -82137.73718123 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5277.17667277 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21066143 eV energy without entropy = -847.22225728 energy(sigma->0) = -847.21452671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.7766626E-05 (-0.1623589E-06) number of electron 559.9999912 magnetization augmentation part 41.6779505 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45878.05343983 -Hartree energ DENC = -77803.21346360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79068263 PAW double counting = 82534.84829328 -82138.29867509 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5277.11971308 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21066920 eV energy without entropy = -847.22226504 energy(sigma->0) = -847.21453448 -------------------------------------------------------------------------------------------------------- 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 -90.3107 2 -90.2995 3 -90.2490 4 -89.9482 5 -90.0664 6 -90.2178 7 -90.4336 8 -90.1789 9 -90.2395 10 -90.2330 11 -89.9191 12 -90.4489 13 -90.2046 14 -90.3794 15 -90.4593 16 -90.2810 17 -91.1943 18 -89.9646 19 -90.3991 20 -90.1894 21 -90.4781 22 -90.2431 23 -90.1704 24 -90.6540 25 -89.9420 26 -90.5883 27 -90.1828 28 -91.2030 29 -90.7874 30 -90.6968 31 -90.4972 32 -75.4330 33 -76.3226 34 -76.1497 35 -76.0071 36 -76.4485 37 -76.1236 38 -76.1409 39 -75.9833 40 -76.0576 41 -76.2331 42 -76.0653 43 -75.7075 44 -76.1968 45 -76.3179 46 -76.1976 47 -76.7609 48 -75.4627 49 -75.9696 50 -76.1001 51 -76.2120 52 -76.4128 53 -76.2083 54 -76.1576 55 -76.2227 56 -76.0444 57 -76.3493 58 -76.0442 59 -76.3646 60 -76.1175 61 -76.0699 62 -76.5040 63 -75.4652 64 -76.5195 65 -76.1320 66 -76.9470 67 -76.5041 68 -76.4324 69 -76.1148 70 -76.6057 71 -76.0676 72 -76.3768 73 -76.0529 74 -76.5517 75 -76.2748 76 -76.7885 77 -76.2912 78 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----------------------------------------------------------------------------------- 1.25824 1.24101 9.03691 0.017540 0.086250 0.065258 3.65212 1.18156 7.18930 -0.084473 -0.053196 -0.083706 2.94396 0.85202 14.25321 0.002446 0.009152 0.010363 0.98910 3.84707 3.50002 -0.006801 -0.017757 -0.036602 0.92085 3.69558 10.83033 -0.030156 0.528725 -0.566009 3.43530 3.58730 5.34971 -0.010772 0.012327 -0.087190 3.37353 3.35443 12.56131 0.012839 -0.035902 -0.085653 1.26609 6.12413 8.94221 -0.111266 -0.233430 0.228750 3.70954 6.05660 7.17783 -0.030800 0.002582 0.033511 3.23533 5.73211 14.49052 -0.009303 0.056093 0.082322 1.11662 8.70475 3.42756 0.001074 -0.009263 -0.044558 0.87078 8.50959 10.85368 0.428152 -0.217923 -0.012316 3.51474 8.46827 5.34655 -0.020022 -0.031287 -0.096416 3.38819 8.16220 12.63739 0.019924 0.024527 -0.039090 6.09869 1.66134 9.05363 0.033886 -0.039249 -0.230592 8.48284 0.93746 7.21389 0.067305 -0.036502 -0.118729 7.93849 1.18147 14.44844 0.002989 -0.005271 -0.009493 5.82459 3.56938 3.47336 0.043963 -0.007801 -0.017295 5.85726 4.11193 10.79327 -0.261338 0.855022 -0.186617 8.26296 3.36034 5.36980 0.008943 0.067562 -0.091893 8.18712 3.43679 12.55417 0.007112 0.017349 -0.001919 6.17059 6.58832 9.01652 -0.061094 -0.082368 0.103633 8.54518 5.86533 7.14066 0.071618 0.014599 0.010996 7.96972 6.38020 15.21810 0.014584 0.013213 0.033188 5.89578 8.44666 3.45139 0.049454 -0.008965 -0.000677 5.76001 8.98597 10.84576 0.382150 -0.651268 0.561094 8.36136 8.25931 5.29831 0.010828 0.003787 -0.111149 8.21613 8.33527 12.75314 0.012579 -0.023543 0.030123 9.40720 3.75771 15.25762 -0.023977 0.041040 0.011160 5.29421 2.10376 15.16794 0.024613 -0.017987 0.009159 5.51357 5.01361 16.24554 0.054950 -0.061170 -0.015029 0.70693 0.14143 2.41478 -0.016889 -0.015319 0.023187 0.80354 0.27316 10.26625 -0.108772 -0.016964 -0.019561 2.94701 2.33916 6.28181 0.005229 0.006903 0.037648 2.90109 1.80843 12.92421 -0.019115 -0.001144 -0.000916 1.51405 2.61122 2.51433 0.000575 0.037691 0.012403 1.53129 2.68814 9.71572 -0.030081 -0.171591 -0.064932 4.08418 4.76374 6.26957 0.020825 -0.067930 -0.004753 3.51860 4.23768 13.93368 -0.003492 0.003994 -0.001615 4.54227 3.00340 4.30632 0.032068 -0.020595 0.012971 4.37915 3.64663 11.25426 -0.502284 -0.668197 1.177177 2.17960 4.23687 4.54798 -0.037326 0.019829 0.022038 1.95123 3.96732 12.01962 0.009937 0.007534 0.004954 2.61443 0.67776 8.34077 0.025162 -0.005635 -0.011856 1.47846 0.66507 14.93918 -0.002676 0.000222 -0.008506 0.14594 1.40314 7.86828 -0.034961 0.025689 -0.019186 8.74114 2.23432 15.43076 0.002970 -0.005978 0.009106 0.50429 5.06347 2.56386 -0.008681 -0.017763 0.024533 0.70026 5.12930 10.09721 -0.297380 0.178503 -0.492734 3.01379 7.22496 6.27768 -0.012942 0.050049 -0.006337 3.73355 6.70851 13.27006 0.024150 -0.009013 -0.008718 1.62502 7.42434 2.49227 0.003324 0.006917 0.025041 1.41301 7.57706 9.64875 -0.042295 0.135784 0.029717 4.11910 9.66193 6.27926 0.020800 -0.023256 0.027049 3.68220 9.21008 13.84508 0.002174 0.014178 0.007455 4.65353 7.88023 4.34164 0.014892 0.004308 0.033366 4.29534 8.47306 11.32413 0.121992 -0.089584 0.054416 2.28489 9.10392 4.49575 -0.011472 0.025562 0.036204 1.83927 8.38617 12.16742 -0.019089 -0.044836 -0.025508 2.70938 5.61923 8.39061 0.068075 0.019590 -0.069362 0.28934 6.25201 7.65414 -0.015924 0.065272 -0.080170 8.93551 5.20183 15.92886 0.013078 -0.017401 -0.008835 5.44646 9.61874 2.44216 0.012300 -0.011160 0.015304 5.61774 0.77526 10.33697 0.068780 -0.057332 0.257405 7.97477 1.89250 6.00260 -0.025658 0.023199 0.042833 7.66031 1.95792 13.02942 0.004922 0.004455 0.008577 6.34807 2.30089 2.53032 -0.009537 0.026463 0.008053 6.42912 3.15709 9.60395 0.086463 -0.054093 0.201432 8.57548 4.32833 6.63677 -0.010636 -0.087011 -0.030894 9.02503 4.16101 13.72254 0.020182 -0.007103 -0.015476 9.51132 3.20221 4.34874 0.051892 -0.032525 0.005310 9.23204 3.17467 11.40587 1.097723 -0.330845 -1.730798 6.98899 3.94268 4.55149 -0.044076 0.012872 0.016165 6.89354 4.23887 12.04719 0.004617 0.003395 0.001829 7.40348 0.94330 8.42361 -0.097435 0.025175 0.086311 6.50644 0.96019 15.23257 -0.009792 -0.013632 -0.021628 4.96210 1.80524 7.91040 0.077674 0.017894 0.095814 3.83229 1.48136 15.49322 -0.009875 0.010024 -0.039412 5.40975 4.75821 2.47045 -0.008030 -0.002553 -0.006960 5.73783 5.63544 10.25661 -0.194876 0.062869 -0.331408 8.05979 6.77225 5.88408 -0.032364 0.040246 0.009241 8.22604 6.99083 13.69882 0.028749 0.014914 -0.010984 6.38818 7.16377 2.51243 0.008920 0.018062 0.015140 6.32809 8.08806 9.62085 -0.012508 0.128581 -0.045855 8.67768 9.19784 6.59030 0.012541 -0.021084 0.023426 8.64834 9.53051 13.90665 0.015776 0.001686 -0.010815 9.60864 8.12604 4.27782 0.060081 -0.026698 0.024697 9.13650 8.06737 11.37972 -0.655210 0.468642 1.596920 7.09137 8.85605 4.48321 -0.050479 0.036839 0.004222 6.76777 8.82113 12.15887 -0.000085 0.003632 -0.003214 7.57319 6.05444 8.42243 -0.024215 -0.005302 -0.000137 6.51533 5.65271 15.12582 -0.008489 -0.022887 -0.083873 5.07830 6.63346 7.82361 0.012155 0.022516 -0.042014 4.07537 5.72026 15.92497 -0.116220 0.013580 -0.135043 5.56752 3.37307 16.13376 0.039116 0.061050 -0.031694 5.25108 2.53938 13.57247 -0.024127 -0.035707 -0.028745 8.05833 7.55890 16.35206 -0.013932 -0.029494 -0.030601 1.18254 3.57521 15.79677 0.018719 0.008476 -0.003407 1.72724 6.26505 14.81040 -0.010005 0.017798 0.024104 5.93896 5.37579 17.78761 -0.014439 0.087666 -0.026777 3.54039 6.76065 18.71223 0.033524 0.049066 0.672996 1.01464 1.08523 2.51103 0.002903 -0.016226 -0.013628 1.95568 2.89529 1.69761 0.007171 -0.015360 -0.005477 0.94436 5.95778 2.56480 0.010573 0.012191 -0.012077 2.05618 7.67303 1.65822 -0.000154 -0.016198 0.000895 5.78160 0.81113 2.52924 0.002159 -0.015208 -0.027808 6.72430 2.56641 1.67514 0.000192 -0.012003 0.003608 5.78424 5.68039 2.53562 0.012907 0.019777 -0.010942 6.77779 7.41649 1.65929 0.003932 -0.018493 0.004523 6.00049 2.17714 13.04869 0.016844 -0.014071 -0.036909 0.79298 0.10993 14.51847 -0.011768 -0.004300 -0.000864 7.47156 8.32903 16.26783 0.009909 -0.024142 -0.001276 1.47003 2.64168 15.85181 0.014364 -0.019892 0.005268 1.27677 5.93629 15.60843 0.075015 -0.012454 0.056500 6.87463 5.25366 18.02829 -0.130769 0.044384 0.024394 4.39339 6.28622 18.76582 -0.067106 0.069823 -0.070793 3.35064 6.77728 17.76742 -0.047139 -0.025665 -0.454356 ----------------------------------------------------------------------------------- total drift: 0.091378 0.031365 -0.005973 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.2106691998 eV energy without entropy= -847.2222650438 energy(sigma->0) = -847.21453448 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.984 0.501 2.116 4 0.627 0.982 0.503 2.113 5 0.624 0.996 0.529 2.150 6 0.619 0.975 0.509 2.103 7 0.604 0.923 0.470 1.997 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.623 0.967 0.490 2.081 11 0.627 0.983 0.505 2.115 12 0.619 0.979 0.514 2.113 13 0.619 0.975 0.508 2.102 14 0.621 0.980 0.512 2.114 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 2.225 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.944 0.468 2.031 25 0.629 0.982 0.500 2.112 26 0.616 0.966 0.502 2.083 27 0.617 0.981 0.518 2.116 28 0.601 0.900 0.440 1.942 29 0.624 0.959 0.477 2.061 30 0.627 0.975 0.492 2.094 31 0.625 0.970 0.491 2.086 32 1.239 2.972 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 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 4.243 40 1.235 2.990 0.006 4.230 41 1.234 2.977 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 0.006 4.228 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 2.988 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 2.950 0.006 4.197 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 1.237 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 2.968 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 4.232 93 1.231 3.007 0.005 4.242 94 1.239 2.970 0.006 4.214 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 2.960 0.011 4.215 99 1.243 2.962 0.010 4.216 100 1.240 2.963 0.010 4.213 101 1.249 2.942 0.015 4.206 102 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 0.154 0.006 0.000 0.160 117 0.160 0.006 0.000 0.166 -------------------------------------------------- tot 108.13 239.32 16.12 363.57 total amount of memory used by VASP MPI-rank0 426147. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12081. 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): 1052.737 User time (sec): 881.848 System time (sec): 170.888 Elapsed time (sec): 1054.852 Maximum memory used (kb): 943172. Average memory used (kb): N/A Minor page faults: 300179 Major page faults: 0 Voluntary context switches: 23280