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 07:14:07 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 0.588 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 1.63 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 1.63 55 1.63 59 1.64 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 1.68 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 0.648- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.567 0.514 0.694- 92 1.63 100 1.63 95 1.64 94 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 0.382 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 0.188 0.861 0.519- 12 1.63 14 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- 17 1.64 21 1.64 67 0.651 0.236 0.108- 107 0.97 18 1.67 68 0.660 0.324 0.410- 15 1.63 19 1.63 69 0.880 0.444 0.283- 23 1.62 20 1.62 70 0.926 0.427 0.586- 21 1.61 29 1.63 71 0.976 0.329 0.186- 20 1.62 4 1.62 72 0.947 0.326 0.487- 21 1.57 5 1.63 73 0.717 0.405 0.194- 20 1.62 18 1.63 74 0.707 0.435 0.514- 21 1.60 19 1.63 75 0.760 0.097 0.360- 15 1.62 16 1.62 76 0.668 0.099 0.650- 17 1.65 30 1.67 77 0.509 0.185 0.338- 15 1.62 2 1.62 78 0.393 0.152 0.661- 30 1.62 3 1.65 79 0.555 0.488 0.105- 108 1.00 18 1.61 80 0.589 0.578 0.438- 19 1.62 22 1.62 81 0.827 0.695 0.251- 23 1.62 27 1.63 82 0.844 0.717 0.585- 28 1.64 24 1.66 83 0.656 0.735 0.107- 109 0.97 25 1.66 84 0.649 0.830 0.411- 26 1.62 22 1.62 85 0.891 0.944 0.281- 16 1.62 27 1.63 86 0.887 0.978 0.594- 17 1.66 28 1.72 87 0.986 0.834 0.183- 27 1.62 11 1.62 88 0.938 0.828 0.486- 12 1.63 28 1.68 89 0.728 0.909 0.191- 27 1.62 25 1.63 90 0.694 0.905 0.519- 28 1.64 26 1.66 91 0.777 0.621 0.360- 22 1.61 23 1.62 92 0.668 0.581 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 1.65 10 1.66 95 0.571 0.347 0.689- 30 1.62 31 1.64 96 0.539 0.261 0.580- 110 0.98 30 1.65 97 0.827 0.776 0.698- 112 0.97 24 1.64 98 0.121 0.367 0.674- 113 0.98 29 1.62 99 0.177 0.642 0.632- 114 0.97 10 1.63 100 0.610 0.551 0.760- 115 0.97 31 1.63 101 0.362 0.695 0.799- 117 0.97 116 1.00 102 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 0.082 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 0.130 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 1.00 117 0.343 0.696 0.758- 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 0.302230360 0.087508640 0.608457720 0.101505090 0.394800890 0.149396730 0.094500930 0.379254990 0.462287630 0.352544350 0.368142890 0.228349920 0.346159640 0.344268620 0.536086800 0.129931190 0.628481880 0.381694370 0.380687870 0.621551870 0.306382490 0.332019430 0.588391510 0.618613070 0.114591750 0.893315570 0.146303740 0.089363040 0.873287100 0.463284370 0.360695780 0.869046620 0.228215260 0.347521070 0.837755580 0.539374910 0.625871170 0.170492830 0.386450170 0.870542010 0.096205750 0.307921610 0.814601950 0.121128230 0.616719960 0.597741670 0.366303200 0.148258790 0.601094730 0.421982620 0.460705990 0.847977380 0.344851180 0.229207620 0.840132000 0.352573400 0.535866280 0.633249870 0.676118660 0.384866170 0.876939460 0.601922530 0.304795670 0.817774930 0.654930720 0.649652580 0.605048260 0.866828810 0.147321180 0.591114920 0.922174830 0.462946460 0.858074970 0.847602800 0.226156010 0.843072230 0.855192950 0.544379350 0.965273280 0.385755210 0.651308010 0.543244740 0.216189150 0.647590610 0.566688600 0.514289350 0.693891970 0.072547710 0.014514230 0.103073870 0.082462280 0.028032950 0.438210170 0.302433900 0.240054190 0.268136210 0.297805700 0.185575700 0.551737480 0.155377600 0.267973470 0.107323060 0.157147340 0.275867080 0.414711210 0.419133920 0.488873600 0.267613630 0.360908360 0.434796430 0.594758520 0.466145670 0.308220310 0.183813540 0.449404890 0.374230920 0.480382830 0.223678930 0.434804240 0.194128540 0.200174860 0.407121560 0.513037630 0.268303470 0.069554680 0.356021960 0.151870560 0.068121180 0.637749320 0.014977020 0.143995640 0.335854020 0.897196650 0.229147800 0.658635930 0.051752090 0.519632810 0.109437080 0.071863500 0.526388760 0.430994670 0.309286780 0.741453380 0.267959750 0.382247780 0.688303640 0.566191520 0.166765770 0.761914780 0.106381600 0.145008760 0.777587070 0.411852740 0.422718310 0.991544910 0.268027310 0.377921980 0.945239480 0.591008420 0.477563390 0.808700190 0.185321140 0.440804600 0.869538620 0.483365540 0.234484590 0.934279950 0.191899200 0.188450380 0.861217460 0.519372830 0.278047300 0.576667420 0.358149440 0.029693650 0.641605210 0.326713360 0.916606360 0.533784350 0.679885280 0.558936860 0.987112910 0.104242560 0.576514180 0.079560130 0.441229100 0.818402230 0.194216080 0.256218100 0.786053100 0.200759650 0.556173890 0.651463830 0.236125840 0.108005680 0.659781030 0.323992910 0.409940360 0.880049050 0.444190060 0.283287380 0.926043650 0.426922180 0.585753830 0.976088160 0.328623690 0.185624160 0.947427580 0.325797120 0.486854530 0.717237120 0.404613360 0.194278260 0.707411730 0.434968100 0.514245220 0.759774050 0.096805540 0.359557990 0.667560780 0.098850390 0.650270850 0.509230030 0.185260820 0.337651730 0.393363120 0.152027680 0.661353010 0.555169270 0.488305960 0.105449850 0.588838090 0.578330570 0.437799000 0.827126940 0.694994720 0.251159150 0.843656670 0.717385020 0.584768080 0.655579720 0.735173520 0.107241830 0.649412750 0.830028500 0.410661540 0.890537430 0.943917800 0.281303810 0.887420290 0.977916830 0.593615500 0.986075910 0.833925820 0.182596780 0.937623570 0.827905250 0.485738310 0.727744020 0.908842650 0.191363940 0.694471660 0.905244460 0.519002210 0.777189760 0.621330640 0.359507640 0.668235660 0.580566830 0.645970980 0.521155360 0.680751250 0.333947090 0.417525370 0.587481810 0.679697070 0.570743110 0.346609690 0.688755640 0.538928700 0.260936780 0.579514680 0.826931570 0.775823210 0.697942290 0.121302840 0.367036660 0.674330550 0.176861090 0.642241670 0.631837740 0.610098330 0.550530810 0.759515750 0.361630110 0.694909870 0.798902870 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 0.615615150 0.223475550 0.557089190 0.081580770 0.011232430 0.619728820 0.766649520 0.854727870 0.694343960 0.150835280 0.271149290 0.676654960 0.130465220 0.609391920 0.665925590 0.706020630 0.538937950 0.769716710 0.450852950 0.644840840 0.800964420 0.342812310 0.696012990 0.758184840 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 0.30223036 0.08750864 0.60845772 0.10150509 0.39480089 0.14939673 0.09450093 0.37925499 0.46228763 0.35254435 0.36814289 0.22834992 0.34615964 0.34426862 0.53608680 0.12993119 0.62848188 0.38169437 0.38068787 0.62155187 0.30638249 0.33201943 0.58839151 0.61861307 0.11459175 0.89331557 0.14630374 0.08936304 0.87328710 0.46328437 0.36069578 0.86904662 0.22821526 0.34752107 0.83775558 0.53937491 0.62587117 0.17049283 0.38645017 0.87054201 0.09620575 0.30792161 0.81460195 0.12112823 0.61671996 0.59774167 0.36630320 0.14825879 0.60109473 0.42198262 0.46070599 0.84797738 0.34485118 0.22920762 0.84013200 0.35257340 0.53586628 0.63324987 0.67611866 0.38486617 0.87693946 0.60192253 0.30479567 0.81777493 0.65493072 0.64965258 0.60504826 0.86682881 0.14732118 0.59111492 0.92217483 0.46294646 0.85807497 0.84760280 0.22615601 0.84307223 0.85519295 0.54437935 0.96527328 0.38575521 0.65130801 0.54324474 0.21618915 0.64759061 0.56668860 0.51428935 0.69389197 0.07254771 0.01451423 0.10307387 0.08246228 0.02803295 0.43821017 0.30243390 0.24005419 0.26813621 0.29780570 0.18557570 0.55173748 0.15537760 0.26797347 0.10732306 0.15714734 0.27586708 0.41471121 0.41913392 0.48887360 0.26761363 0.36090836 0.43479643 0.59475852 0.46614567 0.30822031 0.18381354 0.44940489 0.37423092 0.48038283 0.22367893 0.43480424 0.19412854 0.20017486 0.40712156 0.51303763 0.26830347 0.06955468 0.35602196 0.15187056 0.06812118 0.63774932 0.01497702 0.14399564 0.33585402 0.89719665 0.22914780 0.65863593 0.05175209 0.51963281 0.10943708 0.07186350 0.52638876 0.43099467 0.30928678 0.74145338 0.26795975 0.38224778 0.68830364 0.56619152 0.16676577 0.76191478 0.10638160 0.14500876 0.77758707 0.41185274 0.42271831 0.99154491 0.26802731 0.37792198 0.94523948 0.59100842 0.47756339 0.80870019 0.18532114 0.44080460 0.86953862 0.48336554 0.23448459 0.93427995 0.19189920 0.18845038 0.86121746 0.51937283 0.27804730 0.57666742 0.35814944 0.02969365 0.64160521 0.32671336 0.91660636 0.53378435 0.67988528 0.55893686 0.98711291 0.10424256 0.57651418 0.07956013 0.44122910 0.81840223 0.19421608 0.25621810 0.78605310 0.20075965 0.55617389 0.65146383 0.23612584 0.10800568 0.65978103 0.32399291 0.40994036 0.88004905 0.44419006 0.28328738 0.92604365 0.42692218 0.58575383 0.97608816 0.32862369 0.18562416 0.94742758 0.32579712 0.48685453 0.71723712 0.40461336 0.19427826 0.70741173 0.43496810 0.51424522 0.75977405 0.09680554 0.35955799 0.66756078 0.09885039 0.65027085 0.50923003 0.18526082 0.33765173 0.39336312 0.15202768 0.66135301 0.55516927 0.48830596 0.10544985 0.58883809 0.57833057 0.43779900 0.82712694 0.69499472 0.25115915 0.84365667 0.71738502 0.58476808 0.65557972 0.73517352 0.10724183 0.64941275 0.83002850 0.41066154 0.89053743 0.94391780 0.28130381 0.88742029 0.97791683 0.59361550 0.98607591 0.83392582 0.18259678 0.93762357 0.82790525 0.48573831 0.72774402 0.90884265 0.19136394 0.69447166 0.90524446 0.51900221 0.77718976 0.62133064 0.35950764 0.66823566 0.58056683 0.64597098 0.52115536 0.68075125 0.33394709 0.41752537 0.58748181 0.67969707 0.57074311 0.34660969 0.68875564 0.53892870 0.26093678 0.57951468 0.82693157 0.77582321 0.69794229 0.12130284 0.36703666 0.67433055 0.17686109 0.64224167 0.63183774 0.61009833 0.55053081 0.75951575 0.36163011 0.69490987 0.79890287 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 0.61561515 0.22347555 0.55708919 0.08158077 0.01123243 0.61972882 0.76664952 0.85472787 0.69434396 0.15083528 0.27114929 0.67665496 0.13046522 0.60939192 0.66592559 0.70602063 0.53893795 0.76971671 0.45085295 0.64484084 0.80096442 0.34281231 0.69601299 0.75818484 position of ions in cartesian coordinates (Angst): 1.25824390 1.24101145 9.03690520 3.65212271 1.18155697 7.18929855 2.94502934 0.85271219 14.25475276 0.98909808 3.84706621 3.50001878 0.92084730 3.69558198 10.83032666 3.43530496 3.58730213 5.34970885 3.37309030 3.35466360 12.55927000 1.26609109 6.12412855 8.94221356 3.70954443 6.05660032 7.17783093 3.23530357 5.73347516 14.49266905 1.11661868 8.70475278 3.42755720 0.87078206 8.50958895 10.85367797 3.51473510 8.46826836 5.34655408 3.38635651 8.16335845 12.63630279 6.09868896 1.66133669 9.05363092 8.48283992 0.93745961 7.21388894 7.93774207 1.18031223 14.44831787 5.82458611 3.56937560 3.47335949 5.85725940 4.11193368 10.79327251 8.26296294 3.36034025 5.36980277 8.18651505 3.43558803 12.55410373 6.17058937 6.58831658 9.01652147 8.54517872 5.86532575 7.14065542 7.96866061 6.38185451 15.21985276 5.89578386 8.44665731 3.45139346 5.76001294 8.98596664 10.84576152 8.36135709 8.25931292 5.29831063 8.21516559 8.33327377 12.75354521 9.40593173 3.75892221 15.25863564 5.29355058 2.10661626 15.17154558 5.52199506 5.01140000 16.25627903 0.70692810 0.14143130 2.41478164 0.80353884 0.27316204 10.26624764 2.94701270 2.33916484 6.28180932 2.90191404 1.80830901 12.92592913 1.51404906 2.61121924 2.51433031 1.53129397 2.68813710 9.71572152 4.08417504 4.76374080 6.26956649 3.51680655 4.23679555 13.93381228 4.54227258 3.00339733 4.30632479 4.37914506 3.64662584 11.25425522 2.17959907 4.23687165 4.54798131 1.95056789 3.96712276 12.01928142 2.61443487 0.67776306 8.34076855 1.47987534 0.66379458 14.94098699 0.14594088 1.40313959 7.86828051 8.74257126 2.23288949 15.43031180 0.50428893 5.06346838 2.56385689 0.70026094 5.12930052 10.09720521 3.01378936 7.22495900 6.27767528 3.72474469 6.70705093 13.26455375 1.62501903 7.42434143 2.49227408 1.41301176 7.57705724 9.64875420 4.11910248 9.66193090 6.27925805 3.68259271 9.21071597 13.84595614 4.65353049 7.88023344 4.34164437 4.29534108 8.47306257 11.32413319 2.28489288 9.10392280 4.49575305 1.83632081 8.39197852 12.16770046 2.70938187 5.61923187 8.39061047 0.28934443 6.25200648 7.65413605 8.93170569 5.20136552 15.92813478 5.44645962 9.61874407 2.44216134 5.61773865 0.77525937 10.33697416 7.97477322 1.89250363 6.00259566 7.65955294 1.95626627 13.02986392 6.34807203 2.30088575 2.53032251 6.42911749 3.15709059 9.60395157 8.57547956 4.32833009 6.63676609 9.02366566 4.16006634 13.72285329 9.51131538 3.20221439 4.34874342 9.23203752 3.17467139 11.40587214 6.98898801 3.94268206 4.55148891 6.89324627 4.23846836 12.04757246 7.40348147 0.94330416 8.42360953 6.50492586 0.96322983 15.23433739 4.96210037 1.80524071 7.91039668 3.83305612 1.48140636 15.49396669 5.40974702 4.75820953 2.47044534 5.73782678 5.63543814 10.25661488 8.05978958 6.77225095 5.88407620 8.22086056 6.99042920 13.69975945 6.38817858 7.16376603 2.51242728 6.32808565 8.08806331 9.62084715 8.67768169 9.19783710 6.59029564 8.64730728 9.52913452 13.90703398 9.60863921 8.12604005 4.27781893 9.13650411 8.06737369 11.37972169 7.09137061 8.85605361 4.48321315 6.76715409 8.82099170 12.15901770 7.57318572 6.05444458 8.42242995 6.51150211 5.65722897 15.13360141 5.07830460 6.63345802 7.82360556 4.06850081 5.72461075 15.92372545 5.56150350 3.37747573 16.13594673 5.25149371 2.54265148 13.57668448 8.05788584 7.55986962 16.35116863 1.18201369 3.57652267 15.79800034 1.72339106 6.25820835 14.80249238 5.94499336 5.36454838 17.79369195 3.52383951 6.77142414 18.71644079 1.01463687 1.08523349 2.51103380 1.95567547 2.89529433 1.69761093 0.94436278 5.95777508 2.56479939 2.05617790 7.67303333 1.65822080 5.78160430 0.81113337 2.52924437 6.72430354 2.56640706 1.67514073 5.78423829 5.68039249 2.53561693 6.77778728 7.41648702 1.65928746 5.99875102 2.17761727 13.05130727 0.79494913 0.10945239 14.51880848 7.47047825 8.32874188 16.26686810 1.46978724 2.64216545 15.85245587 1.27129485 5.93810987 15.60109163 6.87969095 5.25158384 18.03267677 4.39325542 6.28353549 18.76473812 3.34047285 6.78217330 17.76251181 -------------------------------------------------------------------------------------------------------- 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 426146. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12080. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1348 Maximum index for augmentation-charges 1351 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4231156E+04 (-0.2386318E+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 = 45852.09646448 -Hartree energ DENC = -75957.98492832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.77597352 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00931747 eigenvalues EBANDS = -1935.78205802 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4231.15605060 eV energy without entropy = 4231.16536807 energy(sigma->0) = 4231.15915642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4661898E+04 (-0.4558797E+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 = 45852.09646448 -Hartree energ DENC = -75957.98492832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.77597352 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01670161 eigenvalues EBANDS = -6597.70571438 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.74158668 eV energy without entropy = -430.75828829 energy(sigma->0) = -430.74715388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5127293E+03 (-0.5105222E+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 = 45852.09646448 -Hartree energ DENC = -75957.98492832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.77597352 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01170618 eigenvalues EBANDS = -7110.42997080 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.47083854 eV energy without entropy = -943.48254472 energy(sigma->0) = -943.47474060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1221802E+02 (-0.1217317E+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 = 45852.09646448 -Hartree energ DENC = -75957.98492832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.77597352 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01168368 eigenvalues EBANDS = -7122.64796519 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.68885542 eV energy without entropy = -955.70053910 energy(sigma->0) = -955.69274998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3957234E+00 (-0.3951947E+00) number of electron 559.9999840 magnetization augmentation part 51.8858863 magnetization Broyden mixing: rms(total) = 0.81250E+01 rms(broyden)= 0.81194E+01 rms(prec ) = 0.84366E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45852.09646448 -Hartree energ DENC = -75957.98492832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.77597352 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01167989 eigenvalues EBANDS = -7123.04368483 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -956.08457886 eV energy without entropy = -956.09625874 energy(sigma->0) = -956.08847215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080673E+03 (-0.4711239E+02) number of electron 559.9999872 magnetization augmentation part 42.2411711 magnetization Broyden mixing: rms(total) = 0.37632E+01 rms(broyden)= 0.37609E+01 rms(prec ) = 0.37959E+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 = 45852.09646448 -Hartree energ DENC = -77263.38659893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.75262415 PAW double counting = 45915.86225250 -45519.22988288 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5769.84094193 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -848.01731582 eV energy without entropy = -848.02891164 energy(sigma->0) = -848.02118110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4647161E+00 (-0.1438589E+01) number of electron 559.9999874 magnetization augmentation part 41.5626610 magnetization Broyden mixing: rms(total) = 0.14619E+01 rms(broyden)= 0.14617E+01 rms(prec ) = 0.14900E+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 = 45852.09646448 -Hartree energ DENC = -77471.66303330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.89867177 PAW double counting = 65574.80483056 -65177.83926175 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5572.57903830 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.55259971 eV energy without entropy = -847.56419554 energy(sigma->0) = -847.55646499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3376499E+00 (-0.9598889E-01) number of electron 559.9999873 magnetization augmentation part 41.7761946 magnetization Broyden mixing: rms(total) = 0.59278E+00 rms(broyden)= 0.59276E+00 rms(prec ) = 0.61007E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5577 1.0863 1.0863 2.5006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45852.09646448 -Hartree energ DENC = -77568.97432891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.87768650 PAW double counting = 75629.16066442 -75232.24880286 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5478.85540025 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21494979 eV energy without entropy = -847.22654563 energy(sigma->0) = -847.21881507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) : 0.4585364E-01 (-0.4133771E-01) number of electron 559.9999873 magnetization augmentation part 41.7012330 magnetization Broyden mixing: rms(total) = 0.85744E-01 rms(broyden)= 0.85699E-01 rms(prec ) = 0.96326E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4982 2.5226 1.0363 1.0363 1.3978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45852.09646448 -Hartree energ DENC = -77693.25854255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.78631855 PAW double counting = 83469.47833680 -83073.14103381 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5359.85940645 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.16909615 eV energy without entropy = -847.18069199 energy(sigma->0) = -847.17296143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.6461649E-02 (-0.7003738E-02) number of electron 559.9999874 magnetization augmentation part 41.6590267 magnetization Broyden mixing: rms(total) = 0.59271E-01 rms(broyden)= 0.59243E-01 rms(prec ) = 0.67544E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3837 2.5546 1.6555 1.0255 1.0255 0.6576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45852.09646448 -Hartree energ DENC = -77716.37091531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.33858630 PAW double counting = 83041.81911033 -82645.44489863 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5337.34267181 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.17555780 eV energy without entropy = -847.18715364 energy(sigma->0) = -847.17942308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.2022466E-03 (-0.6458765E-03) number of electron 559.9999874 magnetization augmentation part 41.6718895 magnetization Broyden mixing: rms(total) = 0.33362E-01 rms(broyden)= 0.33359E-01 rms(prec ) = 0.42287E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4769 2.5044 2.2617 1.0274 1.0274 1.0202 1.0202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45852.09646448 -Hartree energ DENC = -77727.22549686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.44470886 PAW double counting = 82825.84523762 -82429.38960368 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5326.67543281 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.17535556 eV energy without entropy = -847.18695140 energy(sigma->0) = -847.17922084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.1330053E-02 (-0.7004128E-03) number of electron 559.9999874 magnetization augmentation part 41.6725974 magnetization Broyden mixing: rms(total) = 0.11653E-01 rms(broyden)= 0.11641E-01 rms(prec ) = 0.20788E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5079 2.9678 2.5209 1.1498 1.1498 0.9062 0.9306 0.9306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45852.09646448 -Hartree energ DENC = -77744.40904589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58624841 PAW double counting = 82502.01506103 -82105.49133175 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5309.70284873 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.17668561 eV energy without entropy = -847.18828145 energy(sigma->0) = -847.18055089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.3376184E-02 (-0.4474403E-03) number of electron 559.9999874 magnetization augmentation part 41.6775216 magnetization Broyden mixing: rms(total) = 0.13434E-01 rms(broyden)= 0.13428E-01 rms(prec ) = 0.17538E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5055 3.1386 2.5412 1.1471 1.1471 1.1505 1.1505 0.8844 0.8844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45852.09646448 -Hartree energ DENC = -77757.15457119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.65848236 PAW double counting = 82405.62377949 -82009.05252087 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5297.08046290 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.18006179 eV energy without entropy = -847.19165763 energy(sigma->0) = -847.18392707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.3943808E-02 (-0.2819755E-03) number of electron 559.9999874 magnetization augmentation part 41.6767779 magnetization Broyden mixing: rms(total) = 0.93828E-02 rms(broyden)= 0.93744E-02 rms(prec ) = 0.12249E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6063 3.4910 2.4381 2.2406 1.1580 1.1580 0.8937 1.0304 1.0234 1.0234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45852.09646448 -Hartree energ DENC = -77764.35256295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.68413245 PAW double counting = 82455.03894252 -82058.46845347 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5289.91129547 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.18400560 eV energy without entropy = -847.19560144 energy(sigma->0) = -847.18787088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.4954767E-02 (-0.1309467E-03) number of electron 559.9999874 magnetization augmentation part 41.6746245 magnetization Broyden mixing: rms(total) = 0.39046E-02 rms(broyden)= 0.38983E-02 rms(prec ) = 0.55614E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7202 4.8643 2.7745 2.4848 1.0838 1.0838 1.0872 1.0872 0.9300 0.9300 0.8767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45852.09646448 -Hartree energ DENC = -77773.09020823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71892341 PAW double counting = 82556.53244626 -82159.97065785 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5281.20469527 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.18896037 eV energy without entropy = -847.20055621 energy(sigma->0) = -847.19282565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.2123799E-02 (-0.3838140E-04) number of electron 559.9999874 magnetization augmentation part 41.6734891 magnetization Broyden mixing: rms(total) = 0.37693E-02 rms(broyden)= 0.37681E-02 rms(prec ) = 0.44185E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7178 5.3455 2.8295 2.4710 1.0293 1.0293 1.2206 1.0293 1.0293 1.1150 0.9440 0.8536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45852.09646448 -Hartree energ DENC = -77777.04804512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.72260427 PAW double counting = 82569.00991814 -82172.45157995 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5277.24921282 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19108417 eV energy without entropy = -847.20268001 energy(sigma->0) = -847.19494945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1024668E-02 (-0.2305706E-04) number of electron 559.9999874 magnetization augmentation part 41.6737615 magnetization Broyden mixing: rms(total) = 0.26553E-02 rms(broyden)= 0.26534E-02 rms(prec ) = 0.31148E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7230 5.6547 2.8320 2.4605 1.3300 1.3300 1.2326 1.0586 1.0586 0.8689 0.8689 0.9908 0.9908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45852.09646448 -Hartree energ DENC = -77778.07766608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71726231 PAW double counting = 82553.79618951 -82157.23825049 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5276.21487541 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19210883 eV energy without entropy = -847.20370468 energy(sigma->0) = -847.19597411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2454 total energy-change (2. order) :-0.7023501E-03 (-0.2950866E-05) number of electron 559.9999874 magnetization augmentation part 41.6739915 magnetization Broyden mixing: rms(total) = 0.13919E-02 rms(broyden)= 0.13916E-02 rms(prec ) = 0.17646E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8731 6.8938 3.2554 2.5142 2.5142 1.1722 1.1722 1.0529 1.0529 0.9666 0.9666 0.8644 0.9626 0.9626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45852.09646448 -Hartree energ DENC = -77778.74966436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71463641 PAW double counting = 82543.68545631 -82147.12842156 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5275.54004930 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19281118 eV energy without entropy = -847.20440703 energy(sigma->0) = -847.19667647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2706 total energy-change (2. order) :-0.5810326E-03 (-0.4297530E-05) number of electron 559.9999874 magnetization augmentation part 41.6742668 magnetization Broyden mixing: rms(total) = 0.75239E-03 rms(broyden)= 0.75162E-03 rms(prec ) = 0.89199E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8544 7.1090 3.3911 2.5878 2.4942 1.2381 1.2381 0.9817 0.9817 1.0236 1.0236 0.8648 0.8648 1.0814 1.0814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45852.09646448 -Hartree energ DENC = -77779.48817320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71209529 PAW double counting = 82535.67720942 -82139.12102886 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.79872619 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19339222 eV energy without entropy = -847.20498806 energy(sigma->0) = -847.19725750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2715 total energy-change (2. order) :-0.8546194E-04 (-0.3203505E-05) number of electron 559.9999874 magnetization augmentation part 41.6740511 magnetization Broyden mixing: rms(total) = 0.68043E-03 rms(broyden)= 0.67927E-03 rms(prec ) = 0.76080E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8065 7.3128 3.5001 2.7860 2.4815 1.2510 1.2510 0.9774 0.9774 1.1211 1.1211 0.9356 0.9356 0.9215 0.8496 0.6754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45852.09646448 -Hartree energ DENC = -77779.60812562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71445736 PAW double counting = 82537.64489559 -82141.08827442 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.68166190 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19347768 eV energy without entropy = -847.20507352 energy(sigma->0) = -847.19734296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3627598E-04 (-0.3054141E-06) number of electron 559.9999874 magnetization augmentation part 41.6741767 magnetization Broyden mixing: rms(total) = 0.57587E-03 rms(broyden)= 0.57583E-03 rms(prec ) = 0.62836E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8160 7.4176 3.7228 2.7971 2.4460 1.5886 1.2289 1.2289 1.0512 1.0512 0.8642 0.8932 0.8932 0.9478 0.9478 0.9889 0.9889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45852.09646448 -Hartree energ DENC = -77779.65185048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71432369 PAW double counting = 82536.97661932 -82140.41901358 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.63882422 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19351395 eV energy without entropy = -847.20510980 energy(sigma->0) = -847.19737924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2309862E-04 (-0.2303838E-06) number of electron 559.9999874 magnetization augmentation part 41.6742210 magnetization Broyden mixing: rms(total) = 0.25360E-03 rms(broyden)= 0.25347E-03 rms(prec ) = 0.29218E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8956 7.7990 4.6640 2.9155 2.5000 2.2042 1.2306 1.2306 0.9776 0.9776 0.9788 0.9788 1.0132 1.0132 1.0232 1.0232 0.8480 0.8480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45852.09646448 -Hartree energ DENC = -77779.69838419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71483195 PAW double counting = 82539.29610142 -82142.73793181 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.59338574 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19353705 eV energy without entropy = -847.20513290 energy(sigma->0) = -847.19740233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.9683172E-05 (-0.1595841E-06) number of electron 559.9999874 magnetization augmentation part 41.6742210 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45852.09646448 -Hartree energ DENC = -77779.76308700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71566869 PAW double counting = 82539.84580957 -82143.28739212 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.52977719 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19354674 eV energy without entropy = -847.20514258 energy(sigma->0) = -847.19741202 -------------------------------------------------------------------------------------------------------- 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 -90.3018 2 -90.2949 3 -90.2329 4 -89.9470 5 -90.0556 6 -90.2150 7 -90.4132 8 -90.1729 9 -90.2354 10 -90.1848 11 -89.9178 12 -90.4333 13 -90.2018 14 -90.3661 15 -90.4542 16 -90.2761 17 -91.1924 18 -89.9636 19 -90.3959 20 -90.1866 21 -90.4742 22 -90.2383 23 -90.1663 24 -90.6691 25 -89.9409 26 -90.5811 27 -90.1799 28 -91.2027 29 -90.7892 30 -90.6987 31 -90.5312 32 -75.4325 33 -76.3083 34 -76.1459 35 -75.9902 36 -76.4481 37 -76.1153 38 -76.1375 39 -75.9251 40 -76.0557 41 -76.2320 42 -76.0632 43 -75.6972 44 -76.1904 45 -76.3061 46 -76.1909 47 -76.7511 48 -75.4621 49 -75.9616 50 -76.0965 51 -76.1819 52 -76.4123 53 -76.2028 54 -76.1539 55 -76.2043 56 -76.0424 57 -76.3404 58 -76.0421 59 -76.3536 60 -76.1124 61 -76.0650 62 -76.5280 63 -75.4648 64 -76.5133 65 -76.1282 66 -76.9410 67 -76.5039 68 -76.4280 69 -76.1111 70 -76.5995 71 -76.0656 72 -76.3693 73 -76.0508 74 -76.5478 75 -76.2696 76 -76.7880 77 -76.2864 78 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----------------------------------------------------------------------------------- 1.25824 1.24101 9.03691 0.013622 0.081795 0.073412 3.65212 1.18156 7.18930 -0.085883 -0.053608 -0.080311 2.94503 0.85271 14.25475 -0.009003 -0.007756 -0.011750 0.98910 3.84707 3.50002 -0.006937 -0.017855 -0.033715 0.92085 3.69558 10.83033 -0.043976 0.525840 -0.577916 3.43530 3.58730 5.34971 -0.011037 0.012010 -0.084285 3.37309 3.35466 12.55927 -0.005211 -0.014007 0.029943 1.26609 6.12413 8.94221 -0.112286 -0.235837 0.232602 3.70954 6.05660 7.17783 -0.031365 0.002659 0.036012 3.23530 5.73348 14.49267 -0.027911 -0.042674 -0.068727 1.11662 8.70475 3.42756 0.000945 -0.009230 -0.041739 0.87078 8.50959 10.85368 0.398231 -0.194991 -0.036673 3.51474 8.46827 5.34655 -0.020159 -0.031014 -0.093515 3.38636 8.16336 12.63630 0.000134 0.044019 -0.003176 6.09869 1.66134 9.05363 0.034021 -0.041217 -0.229402 8.48284 0.93746 7.21389 0.069515 -0.035761 -0.115190 7.93774 1.18031 14.44832 0.004113 0.011669 0.017278 5.82459 3.56938 3.47336 0.043794 -0.007879 -0.014142 5.85726 4.11193 10.79327 -0.260163 0.855469 -0.185896 8.26296 3.36034 5.36980 0.009017 0.066914 -0.088876 8.18652 3.43559 12.55410 0.014708 0.001095 0.000367 6.17059 6.58832 9.01652 -0.061125 -0.080739 0.104476 8.54518 5.86533 7.14066 0.072377 0.014901 0.013298 7.96866 6.38185 15.21985 -0.017816 -0.026203 -0.022062 5.89578 8.44666 3.45139 0.049295 -0.008789 0.002400 5.76001 8.98597 10.84576 0.373555 -0.651903 0.561655 8.36136 8.25931 5.29831 0.010927 0.003889 -0.108033 8.21517 8.33327 12.75355 0.010626 0.025758 -0.011590 9.40593 3.75892 15.25864 0.024471 -0.038658 -0.025349 5.29355 2.10662 15.17155 0.009041 -0.035768 -0.053089 5.52200 5.01140 16.25628 -0.513127 0.181725 -0.324613 0.70693 0.14143 2.41478 -0.017093 -0.014978 0.022116 0.80354 0.27316 10.26625 -0.113215 -0.008531 -0.035853 2.94701 2.33916 6.28181 0.005295 0.007913 0.035989 2.90191 1.80831 12.92593 -0.014971 0.020968 -0.030055 1.51405 2.61122 2.51433 0.000612 0.037480 0.011319 1.53129 2.68814 9.71572 -0.029606 -0.172060 -0.068231 4.08418 4.76374 6.26957 0.020798 -0.068491 -0.006032 3.51681 4.23680 13.93381 0.000650 0.038775 -0.016149 4.54227 3.00340 4.30632 0.032750 -0.020488 0.011424 4.37915 3.64663 11.25426 -0.488861 -0.670511 1.154797 2.17960 4.23687 4.54798 -0.038112 0.019970 0.020562 1.95057 3.96712 12.01928 0.013024 0.004567 0.001966 2.61443 0.67776 8.34077 0.027535 -0.005346 -0.014704 1.47988 0.66379 14.94099 -0.004122 0.008899 -0.001768 0.14594 1.40314 7.86828 -0.037190 0.026307 -0.022957 8.74257 2.23289 15.43031 -0.007664 0.008868 0.008455 0.50429 5.06347 2.56386 -0.008893 -0.017409 0.023406 0.70026 5.12930 10.09721 -0.298865 0.181122 -0.496662 3.01379 7.22496 6.27768 -0.012997 0.050624 -0.007668 3.72474 6.70705 13.26455 0.054539 -0.007278 0.017198 1.62502 7.42434 2.49227 0.003354 0.006638 0.023987 1.41301 7.57706 9.64875 -0.039583 0.134325 0.033570 4.11910 9.66193 6.27926 0.020883 -0.024054 0.025465 3.68259 9.21072 13.84596 0.003077 -0.028126 -0.026243 4.65353 7.88023 4.34164 0.015536 0.004297 0.031844 4.29534 8.47306 11.32413 0.113819 -0.084621 0.049147 2.28489 9.10392 4.49575 -0.012248 0.025587 0.034711 1.83632 8.39198 12.16770 0.050907 -0.058656 0.011056 2.70938 5.61923 8.39061 0.069044 0.019712 -0.070960 0.28934 6.25201 7.65414 -0.016709 0.065657 -0.081656 8.93171 5.20137 15.92813 0.019338 0.004343 0.025731 5.44646 9.61874 2.44216 0.012166 -0.010823 0.014115 5.61774 0.77526 10.33697 0.069437 -0.055554 0.256057 7.97477 1.89250 6.00260 -0.026211 0.024108 0.041150 7.65955 1.95627 13.02986 0.008408 0.028696 -0.016258 6.34807 2.30089 2.53032 -0.009513 0.026229 0.006881 6.42912 3.15709 9.60395 0.086095 -0.052959 0.202371 8.57548 4.32833 6.63677 -0.010982 -0.087448 -0.032142 9.02367 4.16007 13.72285 0.016493 -0.001653 -0.006607 9.51132 3.20221 4.34874 0.052500 -0.032251 0.003818 9.23204 3.17467 11.40587 1.083992 -0.332801 -1.722041 6.98899 3.94268 4.55149 -0.045021 0.013046 0.014585 6.89325 4.23847 12.04757 0.002480 0.001750 -0.001675 7.40348 0.94330 8.42361 -0.097870 0.025403 0.085403 6.50493 0.96323 15.23434 0.030455 -0.025777 -0.013800 4.96210 1.80524 7.91040 0.077562 0.018305 0.095019 3.83306 1.48141 15.49397 -0.013472 0.018220 0.002267 5.40975 4.75821 2.47045 -0.008164 -0.002131 -0.008239 5.73783 5.63544 10.25661 -0.193895 0.060420 -0.329933 8.05979 6.77225 5.88408 -0.032700 0.040736 0.007964 8.22086 6.99043 13.69976 0.040656 -0.009906 -0.003414 6.38818 7.16377 2.51243 0.008957 0.017678 0.013912 6.32809 8.08806 9.62085 -0.012297 0.127574 -0.046815 8.67768 9.19784 6.59030 0.012072 -0.022122 0.021671 8.64731 9.52913 13.90703 0.008119 -0.004082 -0.004060 9.60864 8.12604 4.27782 0.060679 -0.026575 0.023229 9.13650 8.06737 11.37972 -0.680371 0.454137 1.614275 7.09137 8.85605 4.48321 -0.051425 0.036878 0.002641 6.76715 8.82099 12.15902 0.011510 -0.003253 0.001545 7.57319 6.05444 8.42243 -0.024287 -0.005526 -0.000862 6.51150 5.65723 15.13360 0.065035 -0.001608 -0.113792 5.07830 6.63346 7.82361 0.011814 0.022261 -0.042780 4.06850 5.72461 15.92373 0.354480 -0.152510 0.118420 5.56150 3.37748 16.13595 0.074555 -0.071392 -0.010815 5.25149 2.54265 13.57668 0.002722 -0.036989 -0.056687 8.05789 7.55987 16.35117 0.009356 -0.008560 0.019391 1.18201 3.57652 15.79800 -0.003218 -0.020321 -0.000846 1.72339 6.25821 14.80249 -0.034107 0.078430 -0.010112 5.94499 5.36455 17.79369 -0.101399 0.166130 0.108942 3.52384 6.77142 18.71644 0.762621 -0.394078 0.338607 1.01464 1.08523 2.51103 0.002795 -0.016310 -0.013334 1.95568 2.89529 1.69761 0.007071 -0.015330 -0.005019 0.94436 5.95778 2.56480 0.010461 0.012166 -0.011767 2.05618 7.67303 1.65822 -0.000268 -0.016103 0.001291 5.78160 0.81113 2.52924 0.002022 -0.015313 -0.027481 6.72430 2.56641 1.67514 0.000105 -0.011981 0.004175 5.78424 5.68039 2.53562 0.012773 0.019734 -0.010579 6.77779 7.41649 1.65929 0.003850 -0.018369 0.005103 5.99875 2.17762 13.05131 0.006192 -0.010855 -0.021568 0.79495 0.10945 14.51881 -0.015565 -0.006445 -0.003774 7.47048 8.32874 16.26687 -0.004210 0.003807 -0.000430 1.46979 2.64217 15.85246 -0.001482 0.016831 0.001028 1.27129 5.93811 15.60109 0.057751 -0.038114 0.116658 6.87969 5.25158 18.03268 -0.016578 0.039740 0.068574 4.39326 6.28354 18.76474 -0.826293 0.498907 -0.080824 3.34047 6.78217 17.76251 0.000720 -0.023408 -0.118636 ----------------------------------------------------------------------------------- total drift: 0.103676 0.028371 -0.006737 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.1935467363 eV energy without entropy= -847.2051425792 energy(sigma->0) = -847.19741202 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.985 0.501 2.117 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.530 2.151 6 0.619 0.975 0.509 2.103 7 0.604 0.923 0.470 1.997 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.623 0.969 0.492 2.083 11 0.627 0.983 0.505 2.115 12 0.620 0.980 0.515 2.115 13 0.619 0.975 0.508 2.102 14 0.621 0.980 0.511 2.112 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.952 0.477 2.050 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.518 2.126 20 0.617 0.981 0.519 2.118 21 0.636 1.031 0.557 2.224 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.945 0.470 2.034 25 0.629 0.982 0.500 2.112 26 0.616 0.966 0.502 2.083 27 0.617 0.981 0.518 2.116 28 0.601 0.900 0.440 1.941 29 0.624 0.959 0.477 2.060 30 0.627 0.976 0.493 2.096 31 0.624 0.969 0.490 2.083 32 1.239 2.972 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 35 1.237 2.977 0.006 4.220 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.236 3.000 0.006 4.242 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.005 0.006 4.249 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.004 0.005 4.240 47 1.236 2.961 0.006 4.203 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.234 2.988 0.005 4.228 52 1.238 2.972 0.010 4.220 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.988 0.007 4.235 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 2.952 0.006 4.198 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.992 0.007 4.241 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.996 0.007 4.244 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.997 0.006 4.240 75 1.232 3.005 0.005 4.242 76 1.241 2.955 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.244 2.969 0.008 4.221 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 1.233 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.204 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.213 91 1.231 3.008 0.005 4.244 92 1.240 2.986 0.006 4.233 93 1.231 3.007 0.005 4.242 94 1.238 2.965 0.006 4.209 95 1.232 2.992 0.005 4.230 96 1.244 2.986 0.010 4.240 97 1.243 2.956 0.011 4.210 98 1.245 2.959 0.011 4.214 99 1.243 2.964 0.011 4.217 100 1.240 2.967 0.010 4.217 101 1.250 2.924 0.015 4.189 102 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 0.159 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.158 115 0.151 0.006 0.000 0.158 116 0.149 0.005 0.000 0.154 117 0.157 0.006 0.000 0.164 -------------------------------------------------- tot 108.13 239.31 16.12 363.56 total amount of memory used by VASP MPI-rank0 426146. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12080. 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): 1022.265 User time (sec): 840.826 System time (sec): 181.438 Elapsed time (sec): 1023.502 Maximum memory used (kb): 942288. Average memory used (kb): N/A Minor page faults: 301981 Major page faults: 0 Voluntary context switches: 22567