vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.02 01:13:30 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.302 0.088 0.608- 55 1.62 45 1.63 35 1.64 78 1.65 4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.346 0.344 0.536- 39 1.64 43 1.64 35 1.66 41 1.67 8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.332 0.589 0.618- 39 1.62 99 1.63 51 1.64 94 1.65 11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.64 13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.348 0.838 0.539- 51 1.62 57 1.62 55 1.63 59 1.63 15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.815 0.121 0.617- 66 1.64 47 1.65 76 1.65 86 1.66 18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.841 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.819 0.654 0.649- 92 1.63 97 1.64 82 1.66 62 1.68 25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.844 0.856 0.544- 90 1.64 82 1.64 88 1.67 86 1.72 29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.544 0.215 0.647- 95 1.62 78 1.62 96 1.66 76 1.67 31 0.567 0.514 0.692- 94 1.63 92 1.63 100 1.64 95 1.65 32 0.073 0.015 0.103- 102 1.00 11 1.61 33 0.082 0.028 0.438- 12 1.62 1 1.63 34 0.302 0.240 0.268- 2 1.63 6 1.63 35 0.296 0.186 0.551- 3 1.64 7 1.66 36 0.155 0.268 0.107- 103 0.97 4 1.67 37 0.157 0.276 0.415- 1 1.62 5 1.62 38 0.419 0.489 0.268- 9 1.62 6 1.63 39 0.361 0.435 0.594- 10 1.62 7 1.64 40 0.466 0.308 0.184- 6 1.63 18 1.63 41 0.449 0.374 0.480- 19 1.62 7 1.67 42 0.224 0.435 0.194- 6 1.63 4 1.63 43 0.200 0.408 0.513- 5 1.60 7 1.64 44 0.268 0.070 0.356- 1 1.63 2 1.63 45 0.151 0.069 0.637- 111 0.98 3 1.63 46 0.015 0.144 0.336- 16 1.62 1 1.62 47 0.897 0.230 0.659- 17 1.65 29 1.67 48 0.052 0.520 0.109- 104 1.00 4 1.61 49 0.072 0.526 0.431- 5 1.63 8 1.63 50 0.309 0.741 0.268- 9 1.63 13 1.63 51 0.384 0.689 0.566- 14 1.62 10 1.64 52 0.167 0.762 0.106- 105 0.97 11 1.67 53 0.145 0.778 0.412- 12 1.62 8 1.62 54 0.423 0.992 0.268- 2 1.63 13 1.63 55 0.377 0.946 0.591- 3 1.62 14 1.63 56 0.478 0.809 0.185- 13 1.63 25 1.63 57 0.441 0.870 0.483- 26 1.62 14 1.62 58 0.234 0.934 0.192- 13 1.62 11 1.63 59 0.189 0.858 0.519- 14 1.63 12 1.64 60 0.278 0.577 0.358- 8 1.63 9 1.63 61 0.030 0.642 0.327- 23 1.62 8 1.62 62 0.917 0.534 0.680- 29 1.66 24 1.68 63 0.559 0.987 0.104- 106 1.00 25 1.61 64 0.577 0.080 0.441- 26 1.62 15 1.63 65 0.818 0.194 0.256- 16 1.62 20 1.62 66 0.786 0.202 0.556- 21 1.64 17 1.64 67 0.651 0.236 0.108- 107 0.97 18 1.67 68 0.660 0.324 0.410- 15 1.63 19 1.63 69 0.880 0.444 0.283- 23 1.62 20 1.62 70 0.927 0.427 0.586- 21 1.61 29 1.63 71 0.976 0.329 0.186- 20 1.62 4 1.62 72 0.947 0.326 0.487- 21 1.57 5 1.63 73 0.717 0.405 0.194- 20 1.62 18 1.63 74 0.707 0.435 0.514- 21 1.60 19 1.63 75 0.760 0.097 0.360- 15 1.62 16 1.62 76 0.668 0.097 0.650- 17 1.65 30 1.67 77 0.509 0.185 0.338- 15 1.62 2 1.62 78 0.393 0.153 0.661- 30 1.62 3 1.65 79 0.555 0.488 0.105- 108 1.00 18 1.61 80 0.589 0.578 0.438- 19 1.62 22 1.62 81 0.827 0.695 0.251- 23 1.62 27 1.63 82 0.846 0.718 0.585- 28 1.64 24 1.66 83 0.656 0.735 0.107- 109 0.97 25 1.66 84 0.649 0.830 0.411- 26 1.62 22 1.62 85 0.891 0.944 0.281- 16 1.62 27 1.63 86 0.888 0.979 0.593- 17 1.66 28 1.72 87 0.986 0.834 0.183- 27 1.62 11 1.62 88 0.938 0.828 0.486- 12 1.63 28 1.67 89 0.728 0.909 0.191- 27 1.62 25 1.63 90 0.695 0.905 0.519- 28 1.64 26 1.66 91 0.777 0.621 0.360- 22 1.61 23 1.62 92 0.670 0.578 0.644- 24 1.63 31 1.63 93 0.521 0.681 0.334- 22 1.62 9 1.62 94 0.419 0.586 0.679- 31 1.63 10 1.65 95 0.574 0.346 0.688- 30 1.62 31 1.65 96 0.538 0.258 0.579- 110 0.98 30 1.66 97 0.826 0.774 0.698- 112 0.97 24 1.64 98 0.122 0.367 0.674- 113 0.98 29 1.62 99 0.178 0.644 0.633- 114 0.97 10 1.63 100 0.608 0.557 0.758- 115 0.97 31 1.64 101 0.365 0.693 0.800- 117 0.97 116 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 0.556- 96 0.98 111 0.081 0.011 0.620- 45 0.98 112 0.767 0.854 0.694- 97 0.97 113 0.151 0.271 0.676- 98 0.98 114 0.136 0.609 0.668- 99 0.97 115 0.702 0.542 0.770- 100 0.97 116 0.454 0.646 0.802- 101 0.98 117 0.347 0.693 0.759- 101 0.97 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 0.301586450 0.087874960 0.608173250 0.101505090 0.394800890 0.149396730 0.094500930 0.379254990 0.462287630 0.352544350 0.368142890 0.228349920 0.346011370 0.343928600 0.535868590 0.129931190 0.628481880 0.381694370 0.380687870 0.621551870 0.306382490 0.332125780 0.588595510 0.618193550 0.114591750 0.893315570 0.146303740 0.089363040 0.873287100 0.463284370 0.360695780 0.869046620 0.228215260 0.347843130 0.837594220 0.539348440 0.625871170 0.170492830 0.386450170 0.870542010 0.096205750 0.307921610 0.815224020 0.121424470 0.616638910 0.597741670 0.366303200 0.148258790 0.601094730 0.421982620 0.460705990 0.847977380 0.344851180 0.229207620 0.840520290 0.353331660 0.535908750 0.633249870 0.676118660 0.384866170 0.876939460 0.601922530 0.304795670 0.818800190 0.654021330 0.649197990 0.605048260 0.866828810 0.147321180 0.591114920 0.922174830 0.462946460 0.858074970 0.847602800 0.226156010 0.843611450 0.855685300 0.544324860 0.965945020 0.385681350 0.651237820 0.543878510 0.215119580 0.646875610 0.566917000 0.514364310 0.691997520 0.072547710 0.014514230 0.103073870 0.082462280 0.028032950 0.438210170 0.302433900 0.240054190 0.268136210 0.296408160 0.185590170 0.551355140 0.155377600 0.267973470 0.107323060 0.157147340 0.275867080 0.414711210 0.419133920 0.488873600 0.267613630 0.360750560 0.435078510 0.594329900 0.466145670 0.308220310 0.183813540 0.449404890 0.374230920 0.480382830 0.223678930 0.434804240 0.194128540 0.200233390 0.407573210 0.512914280 0.268303470 0.069554680 0.356021960 0.151229680 0.068537250 0.637435640 0.014977020 0.143995640 0.335854020 0.896805040 0.229627680 0.658752450 0.051752090 0.519632810 0.109437080 0.071863500 0.526388760 0.430994670 0.309286780 0.741453380 0.267959750 0.384149230 0.688803870 0.566415250 0.166765770 0.761914780 0.106381600 0.145008760 0.777587070 0.411852740 0.422718310 0.991544910 0.268027310 0.377332350 0.945531070 0.590814290 0.477563390 0.808700190 0.185321140 0.440804600 0.869538620 0.483365540 0.234484590 0.934279950 0.191899200 0.188683870 0.858393580 0.519242200 0.278047300 0.576667420 0.358149440 0.029693650 0.641605210 0.326713360 0.917491740 0.533519160 0.679975890 0.558936860 0.987112910 0.104242560 0.576514180 0.079560130 0.441229100 0.818402230 0.194216080 0.256218100 0.786447810 0.201669890 0.556261710 0.651463830 0.236125840 0.108005680 0.659781030 0.323992910 0.409940360 0.880049050 0.444190060 0.283287380 0.927398760 0.427219120 0.585629260 0.976088160 0.328623690 0.185624160 0.947427580 0.325797120 0.486854530 0.717237120 0.404613360 0.194278260 0.707487430 0.435275140 0.514251610 0.759774050 0.096805540 0.359557990 0.667934720 0.097387330 0.649768100 0.509230030 0.185260820 0.337651730 0.393202990 0.152863770 0.660933080 0.555169270 0.488305960 0.105449850 0.588838090 0.578330570 0.437799000 0.827126940 0.694994720 0.251159150 0.846240070 0.717778690 0.584642900 0.655579720 0.735173520 0.107241830 0.649412750 0.830028500 0.410661540 0.890537430 0.943917800 0.281303810 0.888465460 0.978560760 0.593373000 0.986075910 0.833925820 0.182596780 0.937623570 0.827905250 0.485738310 0.727744020 0.908842650 0.191363940 0.694675060 0.905227150 0.519012950 0.777189760 0.621330640 0.359507640 0.670067930 0.578214410 0.643854560 0.521155360 0.680751250 0.333947090 0.418855100 0.586480980 0.678907030 0.573745360 0.345988630 0.687704320 0.538061180 0.258079770 0.578557740 0.826109700 0.774193240 0.697935080 0.122090340 0.366534900 0.674016400 0.178250590 0.644110990 0.633232380 0.607586740 0.556512350 0.757552060 0.365200330 0.692945390 0.800053590 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 0.616151440 0.222980580 0.556278680 0.080712210 0.011452320 0.619620470 0.766958930 0.853956900 0.694306150 0.151259570 0.270633160 0.676483370 0.135929810 0.609009030 0.667964390 0.701666270 0.541571620 0.769750090 0.453968080 0.646271200 0.801791040 0.346662590 0.693397240 0.759280850 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 0.30158645 0.08787496 0.60817325 0.10150509 0.39480089 0.14939673 0.09450093 0.37925499 0.46228763 0.35254435 0.36814289 0.22834992 0.34601137 0.34392860 0.53586859 0.12993119 0.62848188 0.38169437 0.38068787 0.62155187 0.30638249 0.33212578 0.58859551 0.61819355 0.11459175 0.89331557 0.14630374 0.08936304 0.87328710 0.46328437 0.36069578 0.86904662 0.22821526 0.34784313 0.83759422 0.53934844 0.62587117 0.17049283 0.38645017 0.87054201 0.09620575 0.30792161 0.81522402 0.12142447 0.61663891 0.59774167 0.36630320 0.14825879 0.60109473 0.42198262 0.46070599 0.84797738 0.34485118 0.22920762 0.84052029 0.35333166 0.53590875 0.63324987 0.67611866 0.38486617 0.87693946 0.60192253 0.30479567 0.81880019 0.65402133 0.64919799 0.60504826 0.86682881 0.14732118 0.59111492 0.92217483 0.46294646 0.85807497 0.84760280 0.22615601 0.84361145 0.85568530 0.54432486 0.96594502 0.38568135 0.65123782 0.54387851 0.21511958 0.64687561 0.56691700 0.51436431 0.69199752 0.07254771 0.01451423 0.10307387 0.08246228 0.02803295 0.43821017 0.30243390 0.24005419 0.26813621 0.29640816 0.18559017 0.55135514 0.15537760 0.26797347 0.10732306 0.15714734 0.27586708 0.41471121 0.41913392 0.48887360 0.26761363 0.36075056 0.43507851 0.59432990 0.46614567 0.30822031 0.18381354 0.44940489 0.37423092 0.48038283 0.22367893 0.43480424 0.19412854 0.20023339 0.40757321 0.51291428 0.26830347 0.06955468 0.35602196 0.15122968 0.06853725 0.63743564 0.01497702 0.14399564 0.33585402 0.89680504 0.22962768 0.65875245 0.05175209 0.51963281 0.10943708 0.07186350 0.52638876 0.43099467 0.30928678 0.74145338 0.26795975 0.38414923 0.68880387 0.56641525 0.16676577 0.76191478 0.10638160 0.14500876 0.77758707 0.41185274 0.42271831 0.99154491 0.26802731 0.37733235 0.94553107 0.59081429 0.47756339 0.80870019 0.18532114 0.44080460 0.86953862 0.48336554 0.23448459 0.93427995 0.19189920 0.18868387 0.85839358 0.51924220 0.27804730 0.57666742 0.35814944 0.02969365 0.64160521 0.32671336 0.91749174 0.53351916 0.67997589 0.55893686 0.98711291 0.10424256 0.57651418 0.07956013 0.44122910 0.81840223 0.19421608 0.25621810 0.78644781 0.20166989 0.55626171 0.65146383 0.23612584 0.10800568 0.65978103 0.32399291 0.40994036 0.88004905 0.44419006 0.28328738 0.92739876 0.42721912 0.58562926 0.97608816 0.32862369 0.18562416 0.94742758 0.32579712 0.48685453 0.71723712 0.40461336 0.19427826 0.70748743 0.43527514 0.51425161 0.75977405 0.09680554 0.35955799 0.66793472 0.09738733 0.64976810 0.50923003 0.18526082 0.33765173 0.39320299 0.15286377 0.66093308 0.55516927 0.48830596 0.10544985 0.58883809 0.57833057 0.43779900 0.82712694 0.69499472 0.25115915 0.84624007 0.71777869 0.58464290 0.65557972 0.73517352 0.10724183 0.64941275 0.83002850 0.41066154 0.89053743 0.94391780 0.28130381 0.88846546 0.97856076 0.59337300 0.98607591 0.83392582 0.18259678 0.93762357 0.82790525 0.48573831 0.72774402 0.90884265 0.19136394 0.69467506 0.90522715 0.51901295 0.77718976 0.62133064 0.35950764 0.67006793 0.57821441 0.64385456 0.52115536 0.68075125 0.33394709 0.41885510 0.58648098 0.67890703 0.57374536 0.34598863 0.68770432 0.53806118 0.25807977 0.57855774 0.82610970 0.77419324 0.69793508 0.12209034 0.36653490 0.67401640 0.17825059 0.64411099 0.63323238 0.60758674 0.55651235 0.75755206 0.36520033 0.69294539 0.80005359 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 0.61615144 0.22298058 0.55627868 0.08071221 0.01145232 0.61962047 0.76695893 0.85395690 0.69430615 0.15125957 0.27063316 0.67648337 0.13592981 0.60900903 0.66796439 0.70166627 0.54157162 0.76975009 0.45396808 0.64627120 0.80179104 0.34666259 0.69339724 0.75928085 position of ions in cartesian coordinates (Angst): 1.25824390 1.24101145 9.03690520 3.65212271 1.18155697 7.18929855 2.93875488 0.85628173 14.24808829 0.98909808 3.84706621 3.50001878 0.92084730 3.69558198 10.83032666 3.43530496 3.58730213 5.34970885 3.37164551 3.35135034 12.55415785 1.26609109 6.12412855 8.94221356 3.70954443 6.05660032 7.17783093 3.23633988 5.73546300 14.48284067 1.11661868 8.70475278 3.42755720 0.87078206 8.50958895 10.85367797 3.51473510 8.46826836 5.34655408 3.38949477 8.16178611 12.63568266 6.09868896 1.66133669 9.05363092 8.48283992 0.93745961 7.21388894 7.94380372 1.18319889 14.44641906 5.82458611 3.56937560 3.47335949 5.85725940 4.11193368 10.79327251 8.26296294 3.36034025 5.36980277 8.19029867 3.44297676 12.55509870 6.17058937 6.58831658 9.01652147 8.54517872 5.86532575 7.14065542 7.97865107 6.37299313 15.20920277 5.89578386 8.44665731 3.45139346 5.76001294 8.98596664 10.84576152 8.36135709 8.25931292 5.29831063 8.22041992 8.33807138 12.75226864 9.41247738 3.75820249 15.25699125 5.29972624 2.09619403 15.15479479 5.52422066 5.01213043 16.21189646 0.70692810 0.14143130 2.41478164 0.80353884 0.27316204 10.26624764 2.94701270 2.33916484 6.28180932 2.88829596 1.80845001 12.91697179 1.51404906 2.61121924 2.51433031 1.53129397 2.68813710 9.71572152 4.08417504 4.76374080 6.26956649 3.51526890 4.23954423 13.92377071 4.54227258 3.00339733 4.30632479 4.37914506 3.64662584 11.25425522 2.17959907 4.23687165 4.54798131 1.95113823 3.97152378 12.01639162 2.61443487 0.67776306 8.34076855 1.47363040 0.66784890 14.93363819 0.14594088 1.40313959 7.86828051 8.73875529 2.23756559 15.43304160 0.50428893 5.06346838 2.56385689 0.70026094 5.12930052 10.09720521 3.01378936 7.22495900 6.27767528 3.74327302 6.71192533 13.26979522 1.62501903 7.42434143 2.49227408 1.41301176 7.57705724 9.64875420 4.11910248 9.66193090 6.27925805 3.67684716 9.21355732 13.84140813 4.65353049 7.88023344 4.34164437 4.29534108 8.47306257 11.32413319 2.28489288 9.10392280 4.49575305 1.83859601 8.36446173 12.16464010 2.70938187 5.61923187 8.39061047 0.28934443 6.25200648 7.65413605 8.94033311 5.19878142 15.93025756 5.44645962 9.61874407 2.44216134 5.61773865 0.77525937 10.33697416 7.97477322 1.89250363 6.00259566 7.66339912 1.96513594 13.03192134 6.34807203 2.30088575 2.53032251 6.42911749 3.15709059 9.60395157 8.57547956 4.32833009 6.63676609 9.03687029 4.16295982 13.71993490 9.51131538 3.20221439 4.34874342 9.23203752 3.17467139 11.40587214 6.98898801 3.94268206 4.55148891 6.89398391 4.24146025 12.04772216 7.40348147 0.94330416 8.42360953 6.50856965 0.94897331 15.22255912 4.96210037 1.80524071 7.91039668 3.83149576 1.48955349 15.48412870 5.40974702 4.75820953 2.47044534 5.73782678 5.63543814 10.25661488 8.05978958 6.77225095 5.88407620 8.24603404 6.99426524 13.69682678 6.38817858 7.16376603 2.51242728 6.32808565 8.08806331 9.62084715 8.67768169 9.19783710 6.59029564 8.65749175 9.53540918 13.90135276 9.60863921 8.12604005 4.27781893 9.13650411 8.06737369 11.37972169 7.09137061 8.85605361 4.48321315 6.76913608 8.82082302 12.15926931 7.57318572 6.05444458 8.42242995 6.52935633 5.63430624 15.08401860 5.07830460 6.63345802 7.82360556 4.08145813 5.71485834 15.90521665 5.59075839 3.37142393 16.11131674 5.24304032 2.51481186 13.55426559 8.04987727 7.54398667 16.35099972 1.18968734 3.57163336 15.79064053 1.73693079 6.27642360 14.83516556 5.92051962 5.42283442 17.74768725 3.55862888 6.75228162 18.74339949 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 6.00397680 2.17279413 13.03231891 0.78648560 0.11159507 14.51627009 7.47349324 8.32122930 16.26598230 1.47392165 2.63713611 15.84843592 1.32454357 5.93437887 15.64885598 6.83726067 5.27724717 18.03345879 4.42361024 6.29747338 18.78410391 3.37799121 6.75668459 17.78818878 -------------------------------------------------------------------------------------------------------- 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 426153. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12087. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1352 Maximum index for augmentation-charges 1354 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4232567E+04 (-0.2386428E+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 = 46025.68342054 -Hartree energ DENC = -76130.08040842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.87077422 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00636144 eigenvalues EBANDS = -1935.96033921 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4232.56700209 eV energy without entropy = 4232.57336353 energy(sigma->0) = 4232.56912257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4663181E+04 (-0.4560359E+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 = 46025.68342054 -Hartree energ DENC = -76130.08040842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.87077422 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02504693 eigenvalues EBANDS = -6599.17269677 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.61394710 eV energy without entropy = -430.63899403 energy(sigma->0) = -430.62229607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5129099E+03 (-0.5106875E+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 = 46025.68342054 -Hartree energ DENC = -76130.08040842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.87077422 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01230479 eigenvalues EBANDS = -7112.06982464 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.52381710 eV energy without entropy = -943.53612189 energy(sigma->0) = -943.52791870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1219987E+02 (-0.1215488E+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 = 46025.68342054 -Hartree energ DENC = -76130.08040842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.87077422 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01222470 eigenvalues EBANDS = -7124.26961598 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.72368854 eV energy without entropy = -955.73591324 energy(sigma->0) = -955.72776344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4009319E+00 (-0.4003997E+00) number of electron 559.9999864 magnetization augmentation part 51.8861734 magnetization Broyden mixing: rms(total) = 0.81261E+01 rms(broyden)= 0.81205E+01 rms(prec ) = 0.84377E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46025.68342054 -Hartree energ DENC = -76130.08040842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.87077422 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01220203 eigenvalues EBANDS = -7124.67052521 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -956.12462043 eV energy without entropy = -956.13682246 energy(sigma->0) = -956.12868778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080616E+03 (-0.4708717E+02) number of electron 559.9999881 magnetization augmentation part 42.2441126 magnetization Broyden mixing: rms(total) = 0.37643E+01 rms(broyden)= 0.37620E+01 rms(prec ) = 0.37970E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1348 1.1348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46025.68342054 -Hartree energ DENC = -77435.31813308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.84553573 PAW double counting = 45923.07804651 -45526.44644745 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5771.63418806 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -848.06299900 eV energy without entropy = -848.07459482 energy(sigma->0) = -848.06686427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4682417E+00 (-0.1440220E+01) number of electron 559.9999881 magnetization augmentation part 41.5633439 magnetization Broyden mixing: rms(total) = 0.14620E+01 rms(broyden)= 0.14618E+01 rms(prec ) = 0.14900E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2793 1.2793 1.2793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46025.68342054 -Hartree energ DENC = -77643.85732842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.01554115 PAW double counting = 65599.97196765 -65203.01138834 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5574.12573669 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.59475729 eV energy without entropy = -847.60635313 energy(sigma->0) = -847.59862257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3386344E+00 (-0.9573512E-01) number of electron 559.9999881 magnetization augmentation part 41.7779769 magnetization Broyden mixing: rms(total) = 0.59273E+00 rms(broyden)= 0.59272E+00 rms(prec ) = 0.61003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5586 1.0866 1.0866 2.5025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46025.68342054 -Hartree energ DENC = -77741.05490706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.99255194 PAW double counting = 75658.47528026 -75261.56740971 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5480.51382571 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.25612290 eV energy without entropy = -847.26771875 energy(sigma->0) = -847.25998818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4704587E-01 (-0.4114177E-01) number of electron 559.9999881 magnetization augmentation part 41.7027293 magnetization Broyden mixing: rms(total) = 0.85646E-01 rms(broyden)= 0.85602E-01 rms(prec ) = 0.96251E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5020 2.5211 1.0378 1.0378 1.4113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46025.68342054 -Hartree energ DENC = -77865.50007947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.91476078 PAW double counting = 83512.05390572 -83115.72216560 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5361.36768584 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20907704 eV energy without entropy = -847.22067288 energy(sigma->0) = -847.21294232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.6368078E-02 (-0.7030177E-02) number of electron 559.9999881 magnetization augmentation part 41.6597491 magnetization Broyden mixing: rms(total) = 0.58767E-01 rms(broyden)= 0.58738E-01 rms(prec ) = 0.67084E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3873 2.5546 1.6726 1.0276 1.0276 0.6539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46025.68342054 -Hartree energ DENC = -77888.68638745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.46308822 PAW double counting = 83064.67886675 -82668.30969487 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5338.77350514 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21544511 eV energy without entropy = -847.22704096 energy(sigma->0) = -847.21931040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.1807531E-03 (-0.6431914E-03) number of electron 559.9999881 magnetization augmentation part 41.6731528 magnetization Broyden mixing: rms(total) = 0.33064E-01 rms(broyden)= 0.33061E-01 rms(prec ) = 0.42030E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4780 2.4997 2.2676 1.0304 1.0304 1.0199 1.0199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46025.68342054 -Hartree energ DENC = -77899.51335134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56768816 PAW double counting = 82852.59052962 -82456.13945835 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5328.13285982 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21526436 eV energy without entropy = -847.22686021 energy(sigma->0) = -847.21912964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.1482804E-02 (-0.7103477E-03) number of electron 559.9999881 magnetization augmentation part 41.6738431 magnetization Broyden mixing: rms(total) = 0.11723E-01 rms(broyden)= 0.11710E-01 rms(prec ) = 0.20819E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5059 2.9622 2.5200 1.1482 1.1482 0.9014 0.9308 0.9308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46025.68342054 -Hartree energ DENC = -77916.61308055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70747715 PAW double counting = 82533.01860410 -82136.50021330 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5311.24172195 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21674716 eV energy without entropy = -847.22834301 energy(sigma->0) = -847.22061245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3412030E-02 (-0.4359250E-03) number of electron 559.9999881 magnetization augmentation part 41.6789917 magnetization Broyden mixing: rms(total) = 0.13487E-01 rms(broyden)= 0.13481E-01 rms(prec ) = 0.17622E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5042 3.1341 2.5405 1.1494 1.1494 1.1460 1.1460 0.8842 0.8842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46025.68342054 -Hartree energ DENC = -77929.19121269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77800806 PAW double counting = 82439.41245699 -82042.84641791 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5298.78518102 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22015919 eV energy without entropy = -847.23175504 energy(sigma->0) = -847.22402448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.4026721E-02 (-0.2801431E-03) number of electron 559.9999881 magnetization augmentation part 41.6781390 magnetization Broyden mixing: rms(total) = 0.93888E-02 rms(broyden)= 0.93805E-02 rms(prec ) = 0.12278E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6039 3.5136 2.4357 2.2457 1.1354 1.1354 0.8962 1.0312 1.0208 1.0208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46025.68342054 -Hartree energ DENC = -77936.44710805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80436537 PAW double counting = 82488.70996740 -82092.14420813 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5291.55938987 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22418591 eV energy without entropy = -847.23578176 energy(sigma->0) = -847.22805120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.4953013E-02 (-0.1232089E-03) number of electron 559.9999881 magnetization augmentation part 41.6762222 magnetization Broyden mixing: rms(total) = 0.36113E-02 rms(broyden)= 0.36051E-02 rms(prec ) = 0.53877E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7175 4.8539 2.7801 2.4852 1.0791 1.0791 1.0872 1.0872 0.9216 0.9216 0.8799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46025.68342054 -Hartree energ DENC = -77945.10138798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83764765 PAW double counting = 82588.62959326 -82192.07156550 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.93561374 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22913893 eV energy without entropy = -847.24073478 energy(sigma->0) = -847.23300421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.2215679E-02 (-0.4077947E-04) number of electron 559.9999881 magnetization augmentation part 41.6748752 magnetization Broyden mixing: rms(total) = 0.36768E-02 rms(broyden)= 0.36754E-02 rms(prec ) = 0.43373E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7145 5.3544 2.8269 2.4705 1.0195 1.0195 1.0224 1.0224 1.1983 1.1129 0.9624 0.8505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46025.68342054 -Hartree energ DENC = -77949.18622590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84254543 PAW double counting = 82603.18471385 -82206.63091229 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5278.85366307 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23135461 eV energy without entropy = -847.24295045 energy(sigma->0) = -847.23521989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1045738E-02 (-0.1910362E-04) number of electron 559.9999881 magnetization augmentation part 41.6750432 magnetization Broyden mixing: rms(total) = 0.24867E-02 rms(broyden)= 0.24851E-02 rms(prec ) = 0.29580E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7289 5.6664 2.8285 2.4563 1.3407 1.3407 1.2692 1.0549 1.0549 0.8762 0.8762 0.9915 0.9915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46025.68342054 -Hartree energ DENC = -77950.25190454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83768182 PAW double counting = 82587.46399253 -82190.91070132 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5277.78365620 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23240035 eV energy without entropy = -847.24399619 energy(sigma->0) = -847.23626563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2346 total energy-change (2. order) :-0.7305655E-03 (-0.2739472E-05) number of electron 559.9999881 magnetization augmentation part 41.6752950 magnetization Broyden mixing: rms(total) = 0.13397E-02 rms(broyden)= 0.13394E-02 rms(prec ) = 0.17111E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8734 6.9093 3.2432 2.5406 2.4748 0.9668 0.9668 1.1771 1.1771 0.8651 1.0446 1.0446 0.9718 0.9718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46025.68342054 -Hartree energ DENC = -77950.92350962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83436227 PAW double counting = 82576.80570591 -82180.25312481 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5277.10875205 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23313091 eV energy without entropy = -847.24472676 energy(sigma->0) = -847.23699619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.5583046E-03 (-0.4028079E-05) number of electron 559.9999881 magnetization augmentation part 41.6756395 magnetization Broyden mixing: rms(total) = 0.73108E-03 rms(broyden)= 0.73039E-03 rms(prec ) = 0.87632E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8628 7.1039 3.4197 2.6168 2.4775 1.2513 1.2513 0.9872 0.9872 1.0318 1.0318 0.8717 0.8717 1.0885 1.0885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46025.68342054 -Hartree energ DENC = -77951.62828864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83165885 PAW double counting = 82569.79189256 -82173.24006197 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.40107739 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23368922 eV energy without entropy = -847.24528506 energy(sigma->0) = -847.23755450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2706 total energy-change (2. order) :-0.9561169E-04 (-0.3290161E-05) number of electron 559.9999881 magnetization augmentation part 41.6753670 magnetization Broyden mixing: rms(total) = 0.69124E-03 rms(broyden)= 0.69007E-03 rms(prec ) = 0.76625E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8203 7.3550 3.5520 2.7997 2.4774 1.2606 1.2606 0.9831 0.9831 1.1246 1.1246 0.9201 0.9201 0.9493 0.7970 0.7970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46025.68342054 -Hartree energ DENC = -77951.76601809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83457652 PAW double counting = 82571.44195570 -82174.88993486 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.26655146 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23378483 eV energy without entropy = -847.24538067 energy(sigma->0) = -847.23765011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3242971E-04 (-0.3390666E-06) number of electron 559.9999881 magnetization augmentation part 41.6755138 magnetization Broyden mixing: rms(total) = 0.59786E-03 rms(broyden)= 0.59782E-03 rms(prec ) = 0.64627E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8218 7.4040 3.7446 2.8185 2.4498 1.6058 1.2721 1.2721 1.0529 1.0529 0.8597 0.9039 0.9039 0.9727 0.9727 0.9318 0.9318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46025.68342054 -Hartree energ DENC = -77951.81273461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83424762 PAW double counting = 82570.74769093 -82174.19464794 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.22056064 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23381726 eV energy without entropy = -847.24541310 energy(sigma->0) = -847.23768254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1968463E-04 (-0.2012854E-06) number of electron 559.9999881 magnetization augmentation part 41.6755412 magnetization Broyden mixing: rms(total) = 0.28337E-03 rms(broyden)= 0.28327E-03 rms(prec ) = 0.31867E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9048 7.8369 4.6860 2.9328 2.4947 2.2279 1.2486 1.2486 0.9892 0.9892 0.9661 0.9661 1.0100 1.0100 1.0223 1.0223 0.8655 0.8655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46025.68342054 -Hartree energ DENC = -77951.85417981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83487630 PAW double counting = 82572.92171957 -82176.36816058 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.18027979 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23383694 eV energy without entropy = -847.24543279 energy(sigma->0) = -847.23770222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.8722411E-05 (-0.1657626E-06) number of electron 559.9999881 magnetization augmentation part 41.6755412 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46025.68342054 -Hartree energ DENC = -77951.91668890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83545944 PAW double counting = 82573.48050886 -82176.92665999 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.11865245 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23384566 eV energy without entropy = -847.24544151 energy(sigma->0) = -847.23771095 -------------------------------------------------------------------------------------------------------- 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 -90.3137 2 -90.3006 3 -90.2492 4 -89.9488 5 -90.0513 6 -90.2178 7 -90.4177 8 -90.1676 9 -90.2371 10 -90.1950 11 -89.9195 12 -90.4421 13 -90.2044 14 -90.3684 15 -90.4623 16 -90.2818 17 -91.1947 18 -89.9656 19 -90.4070 20 -90.1894 21 -90.4770 22 -90.2422 23 -90.1676 24 -90.6404 25 -89.9428 26 -90.5933 27 -90.1825 28 -91.1892 29 -90.7731 30 -90.7157 31 -90.4851 32 -75.4339 33 -76.3328 34 -76.1501 35 -76.0019 36 -76.4494 37 -76.1225 38 -76.1400 39 -75.9573 40 -76.0581 41 -76.2427 42 -76.0654 43 -75.6959 44 -76.1982 45 -76.3127 46 -76.1993 47 -76.7600 48 -75.4635 49 -75.9547 50 -76.0985 51 -76.2163 52 -76.4134 53 -76.1885 54 -76.1579 55 -76.2180 56 -76.0446 57 -76.3559 58 -76.0443 59 -76.3593 60 -76.1120 61 -76.0633 62 -76.4807 63 -75.4664 64 -76.5241 65 -76.1324 66 -76.9482 67 -76.5057 68 -76.4364 69 -76.1135 70 -76.6016 71 -76.0679 72 -76.3697 73 -76.0532 74 -76.5535 75 -76.2762 76 -76.7925 77 -76.2931 78 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----------------------------------------------------------------------------------- 1.25824 1.24101 9.03691 0.022481 0.095917 0.058168 3.65212 1.18156 7.18930 -0.085228 -0.053645 -0.085860 2.93875 0.85628 14.24809 0.017087 -0.018809 0.007490 0.98910 3.84707 3.50002 -0.006438 -0.017449 -0.035421 0.92085 3.69558 10.83033 -0.069485 0.542774 -0.611851 3.43530 3.58730 5.34971 -0.010540 0.014115 -0.086047 3.37165 3.35135 12.55416 -0.026422 -0.002493 0.014346 1.26609 6.12413 8.94221 -0.115022 -0.222815 0.244674 3.70954 6.05660 7.17783 -0.034722 0.002342 0.037950 3.23634 5.73546 14.48284 -0.028013 -0.011250 0.015701 1.11662 8.70475 3.42756 0.001347 -0.009615 -0.043417 0.87078 8.50959 10.85368 0.418475 -0.286572 -0.038578 3.51474 8.46827 5.34655 -0.020723 -0.033155 -0.095017 3.38949 8.16179 12.63568 -0.008469 0.029756 -0.011731 6.09869 1.66134 9.05363 0.036492 -0.040474 -0.235095 8.48284 0.93746 7.21389 0.067011 -0.037763 -0.120641 7.94380 1.18320 14.44642 -0.020907 -0.009711 0.005227 5.82459 3.56938 3.47336 0.044090 -0.007482 -0.015657 5.85726 4.11193 10.79327 -0.245340 0.868639 -0.177405 8.26296 3.36034 5.36980 0.009761 0.069302 -0.090256 8.19030 3.44298 12.55510 -0.003440 0.016630 -0.003428 6.17059 6.58832 9.01652 -0.059760 -0.084297 0.101838 8.54518 5.86533 7.14066 0.077978 0.016259 0.014696 7.97865 6.37299 15.20920 -0.009809 0.015415 0.006100 5.89578 8.44666 3.45139 0.049500 -0.008934 0.000921 5.76001 8.98597 10.84576 0.406828 -0.656817 0.578558 8.36136 8.25931 5.29831 0.011368 0.002095 -0.109714 8.22042 8.33807 12.75227 -0.003828 -0.037839 0.022263 9.41248 3.75820 15.25699 -0.008874 0.027251 0.006243 5.29973 2.09619 15.15479 0.005009 -0.004384 -0.005362 5.52422 5.01213 16.21190 -0.013157 0.010368 -0.017955 0.70693 0.14143 2.41478 -0.016787 -0.014952 0.022680 0.80354 0.27316 10.26625 -0.095410 -0.028308 0.010501 2.94701 2.33916 6.28181 0.005677 0.006204 0.037975 2.88830 1.80845 12.91697 -0.012290 0.011795 -0.011047 1.51405 2.61122 2.51433 0.000809 0.037612 0.011883 1.53129 2.68814 9.71572 -0.027793 -0.182853 -0.068859 4.08418 4.76374 6.26957 0.021656 -0.069295 -0.006400 3.51527 4.23954 13.92377 0.022197 -0.020904 -0.006556 4.54227 3.00340 4.30632 0.032701 -0.020761 0.012226 4.37915 3.64663 11.25426 -0.456413 -0.662346 1.088344 2.17960 4.23687 4.54798 -0.037340 0.019564 0.021283 1.95114 3.97152 12.01639 0.027202 0.001193 0.011404 2.61443 0.67776 8.34077 0.024736 -0.005715 -0.010258 1.47363 0.66785 14.93364 0.005245 0.004168 0.014913 0.14594 1.40314 7.86828 -0.033809 0.024087 -0.016190 8.73876 2.23757 15.43304 0.018280 -0.005487 0.000887 0.50429 5.06347 2.56386 -0.008617 -0.017689 0.024054 0.70026 5.12930 10.09721 -0.306993 0.184521 -0.511678 3.01379 7.22496 6.27768 -0.011954 0.051529 -0.008266 3.74327 6.71193 13.26980 -0.012918 -0.010779 -0.040411 1.62502 7.42434 2.49227 0.003498 0.006996 0.024701 1.41301 7.57706 9.64875 -0.049732 0.133939 -0.006551 4.11910 9.66193 6.27926 0.021263 -0.022163 0.027507 3.67685 9.21356 13.84141 -0.006049 0.017093 0.005222 4.65353 7.88023 4.34164 0.015761 0.004690 0.032467 4.29534 8.47306 11.32413 0.159849 -0.060456 0.004294 2.28489 9.10392 4.49575 -0.011394 0.026009 0.035573 1.83860 8.36446 12.16464 -0.008964 0.031975 -0.000299 2.70938 5.61923 8.39061 0.073611 0.017989 -0.074164 0.28934 6.25201 7.65414 -0.020755 0.063759 -0.087474 8.94033 5.19878 15.93026 -0.007787 -0.026864 -0.003670 5.44646 9.61874 2.44216 0.012634 -0.010770 0.014646 5.61774 0.77526 10.33697 0.068719 -0.056344 0.260066 7.97477 1.89250 6.00260 -0.025431 0.022773 0.043172 7.66340 1.96514 13.03192 -0.004426 -0.005792 0.001175 6.34807 2.30089 2.53032 -0.009191 0.026343 0.007267 6.42912 3.15709 9.60395 0.086568 -0.052672 0.208412 8.57548 4.32833 6.63677 -0.011513 -0.089083 -0.032678 9.03687 4.16296 13.71993 -0.000536 -0.006596 -0.004205 9.51132 3.20221 4.34874 0.052253 -0.032690 0.004647 9.23204 3.17467 11.40587 1.106586 -0.330683 -1.760602 6.98899 3.94268 4.55149 -0.044442 0.012685 0.015133 6.89398 4.24146 12.04772 0.006032 -0.008449 0.001318 7.40348 0.94330 8.42361 -0.098372 0.025845 0.087460 6.50857 0.94897 15.22256 -0.006625 0.021944 -0.006963 4.96210 1.80524 7.91040 0.078872 0.018235 0.097732 3.83150 1.48955 15.48413 -0.007676 -0.000201 -0.016930 5.40975 4.75821 2.47045 -0.007665 -0.002429 -0.007855 5.73783 5.63544 10.25661 -0.198324 0.060041 -0.332438 8.05979 6.77225 5.88408 -0.033031 0.041399 0.007577 8.24603 6.99427 13.69683 0.005393 0.019343 -0.008826 6.38818 7.16377 2.51243 0.009310 0.017864 0.014381 6.32809 8.08806 9.62085 -0.014725 0.131448 -0.043233 8.67768 9.19784 6.59030 0.012531 -0.019846 0.023459 8.65749 9.53541 13.90135 -0.001178 0.006095 -0.003614 9.60864 8.12604 4.27782 0.060554 -0.026266 0.023932 9.13650 8.06737 11.37972 -0.622260 0.497338 1.527902 7.09137 8.85605 4.48321 -0.050739 0.037202 0.003395 6.76914 8.82082 12.15927 0.007457 0.003483 0.006315 7.57319 6.05444 8.42243 -0.026366 -0.005062 0.000169 6.52936 5.63431 15.08402 -0.014286 0.006607 0.000229 5.07830 6.63346 7.82361 0.013525 0.023207 -0.042039 4.08146 5.71486 15.90522 0.022214 0.011597 -0.013056 5.59076 3.37142 16.11132 0.002050 0.030623 -0.004369 5.24304 2.51481 13.55427 -0.011237 -0.014033 0.000474 8.04988 7.54399 16.35100 -0.013675 -0.014617 -0.016500 1.18969 3.57163 15.79064 0.003767 0.005487 0.005773 1.73693 6.27642 14.83517 -0.015298 -0.031765 -0.014190 5.92052 5.42283 17.74769 0.004726 -0.001275 0.006774 3.55863 6.75228 18.74340 0.002052 0.023916 0.197180 1.01464 1.08523 2.51103 0.003152 -0.016225 -0.013565 1.95568 2.89529 1.69761 0.007408 -0.015230 -0.005399 0.94436 5.95778 2.56480 0.010873 0.012311 -0.012022 2.05618 7.67303 1.65822 0.000137 -0.016199 0.000795 5.78160 0.81113 2.52924 0.002305 -0.015352 -0.027681 6.72430 2.56641 1.67514 0.000415 -0.011960 0.004037 5.78424 5.68039 2.53562 0.013037 0.019845 -0.010738 6.77779 7.41649 1.65929 0.004096 -0.018309 0.004898 6.00398 2.17279 13.03232 -0.000228 -0.006156 -0.016585 0.78649 0.11160 14.51627 0.004486 -0.001728 -0.002771 7.47349 8.32123 16.26598 -0.005843 -0.020234 -0.014160 1.47392 2.63714 15.84844 0.012061 -0.010763 0.004616 1.32454 5.93438 15.64886 0.032276 0.012661 0.021788 6.83726 5.27725 18.03346 -0.012164 0.017467 0.031445 4.42361 6.29747 18.78410 -0.064685 0.058466 -0.006791 3.37799 6.75668 17.78819 -0.050302 0.014593 -0.073789 ----------------------------------------------------------------------------------- total drift: 0.065269 0.023094 -0.000507 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.2338456639 eV energy without entropy= -847.2454415115 energy(sigma->0) = -847.23771095 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.115 4 0.627 0.982 0.503 2.113 5 0.625 0.998 0.530 2.153 6 0.619 0.975 0.509 2.103 7 0.604 0.924 0.472 2.001 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.624 0.972 0.494 2.090 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 0.622 0.982 0.514 2.118 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.621 0.953 0.478 2.051 18 0.629 0.982 0.501 2.112 19 0.622 0.985 0.518 2.125 20 0.617 0.981 0.519 2.118 21 0.636 1.032 0.557 2.225 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.944 0.468 2.030 25 0.629 0.982 0.500 2.112 26 0.616 0.965 0.501 2.082 27 0.617 0.981 0.518 2.116 28 0.602 0.902 0.441 1.944 29 0.624 0.960 0.477 2.061 30 0.627 0.973 0.490 2.090 31 0.625 0.971 0.492 2.088 32 1.239 2.972 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 35 1.237 2.977 0.006 4.220 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.236 3.001 0.006 4.242 40 1.235 2.990 0.006 4.230 41 1.234 2.979 0.005 4.218 42 1.234 2.991 0.005 4.230 43 1.238 3.006 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.004 0.005 4.240 47 1.236 2.962 0.006 4.203 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.234 2.990 0.006 4.230 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 2.989 0.007 4.236 56 1.235 2.991 0.006 4.231 57 1.233 2.998 0.005 4.236 58 1.234 2.992 0.005 4.231 59 1.233 2.992 0.005 4.229 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.951 0.006 4.198 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.993 0.007 4.242 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.996 0.007 4.244 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.237 2.996 0.006 4.240 75 1.232 3.005 0.005 4.242 76 1.241 2.954 0.007 4.201 77 1.231 3.005 0.005 4.241 78 1.244 2.968 0.008 4.219 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.230 2.975 0.005 4.209 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.189 87 1.229 3.009 0.004 4.242 88 1.239 2.962 0.006 4.206 89 1.233 2.995 0.005 4.233 90 1.229 2.979 0.004 4.212 91 1.231 3.008 0.005 4.244 92 1.240 2.983 0.006 4.230 93 1.231 3.007 0.005 4.242 94 1.239 2.973 0.006 4.218 95 1.233 2.988 0.005 4.225 96 1.243 2.986 0.010 4.240 97 1.243 2.956 0.011 4.209 98 1.245 2.959 0.011 4.215 99 1.244 2.960 0.011 4.214 100 1.240 2.965 0.010 4.215 101 1.250 2.935 0.015 4.200 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.146 0.006 0.000 0.153 111 0.147 0.006 0.000 0.154 112 0.152 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.157 115 0.152 0.006 0.000 0.158 116 0.154 0.006 0.000 0.160 117 0.157 0.006 0.000 0.164 -------------------------------------------------- tot 108.14 239.33 16.13 363.59 total amount of memory used by VASP MPI-rank0 426153. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12087. 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): 1093.646 User time (sec): 902.554 System time (sec): 191.092 Elapsed time (sec): 1094.593 Maximum memory used (kb): 944056. Average memory used (kb): N/A Minor page faults: 307687 Major page faults: 0 Voluntary context switches: 23214