iterations/neb0_image01_iter32_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status: runningvasp.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 06:13:15 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 0.609- 55 1.62 45 1.63 35 1.64 78 1.65 4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.095 0.379 0.462- 43 1.60 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- 43 1.64 39 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 0.347 0.838 0.539- 57 1.62 51 1.62 55 1.63 59 1.63 15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.815 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.840 0.353 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 1.63 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 0.566 0.515 0.694- 92 1.63 94 1.64 95 1.64 100 1.64 32 0.073 0.015 0.103- 102 1.00 11 1.61 33 0.082 0.028 0.438- 12 1.62 1 1.63 34 0.302 0.240 0.268- 2 1.63 6 1.63 35 0.298 0.186 0.552- 3 1.64 7 1.66 36 0.155 0.268 0.107- 103 0.97 4 1.67 37 0.157 0.276 0.415- 1 1.62 5 1.62 38 0.419 0.489 0.268- 9 1.62 6 1.63 39 0.361 0.435 0.595- 10 1.62 7 1.64 40 0.466 0.308 0.184- 6 1.63 18 1.63 41 0.449 0.374 0.480- 19 1.62 7 1.67 42 0.224 0.435 0.194- 6 1.63 4 1.63 43 0.200 0.407 0.513- 5 1.60 7 1.64 44 0.268 0.070 0.356- 1 1.63 2 1.63 45 0.152 0.068 0.638- 111 0.98 3 1.63 46 0.015 0.144 0.336- 16 1.62 1 1.62 47 0.897 0.229 0.659- 17 1.65 29 1.67 48 0.052 0.520 0.109- 104 1.00 4 1.61 49 0.072 0.526 0.431- 5 1.63 8 1.63 50 0.309 0.741 0.268- 9 1.63 13 1.63 51 0.382 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 1.62 58 0.234 0.934 0.192- 13 1.62 11 1.63 59 0.188 0.861 0.519- 14 1.63 12 1.63 60 0.278 0.577 0.358- 8 1.63 9 1.63 61 0.030 0.642 0.327- 23 1.62 8 1.62 62 0.917 0.534 0.680- 29 1.66 24 1.68 63 0.559 0.987 0.104- 106 1.00 25 1.61 64 0.577 0.080 0.441- 26 1.62 15 1.63 65 0.818 0.194 0.256- 16 1.62 20 1.62 66 0.786 0.201 0.556- 21 1.64 17 1.64 67 0.651 0.236 0.108- 107 0.97 18 1.67 68 0.660 0.324 0.410- 15 1.63 19 1.63 69 0.880 0.444 0.283- 23 1.62 20 1.62 70 0.926 0.427 0.586- 21 1.61 29 1.63 71 0.976 0.329 0.186- 20 1.62 4 1.62 72 0.947 0.326 0.487- 21 1.57 5 1.63 73 0.717 0.405 0.194- 20 1.62 18 1.63 74 0.707 0.435 0.514- 21 1.60 19 1.63 75 0.760 0.097 0.360- 15 1.62 16 1.62 76 0.668 0.099 0.650- 17 1.65 30 1.67 77 0.509 0.185 0.338- 15 1.62 2 1.62 78 0.393 0.152 0.661- 30 1.62 3 1.65 79 0.555 0.488 0.105- 108 1.00 18 1.61 80 0.589 0.578 0.438- 19 1.62 22 1.62 81 0.827 0.695 0.251- 23 1.62 27 1.63 82 0.843 0.717 0.585- 28 1.64 24 1.66 83 0.656 0.735 0.107- 109 0.97 25 1.66 84 0.649 0.830 0.411- 26 1.62 22 1.62 85 0.891 0.944 0.281- 16 1.62 27 1.63 86 0.887 0.978 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 1.64 10 1.66 95 0.570 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 1.63 98 0.121 0.367 0.674- 113 0.98 29 1.62 99 0.176 0.642 0.632- 114 0.97 10 1.63 100 0.610 0.550 0.760- 115 0.97 31 1.64 101 0.362 0.695 0.799- 116 0.98 117 0.99 102 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 0.707 0.539 0.770- 100 0.97 116 0.449 0.645 0.801- 101 0.98 117 0.343 0.696 0.758- 101 0.99 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 0.302310550 0.087545140 0.608506440 0.101505090 0.394800890 0.149396730 0.094500930 0.379254990 0.462287630 0.352544350 0.368142890 0.228349920 0.346105740 0.344197080 0.536017870 0.129931190 0.628481880 0.381694370 0.380687870 0.621551870 0.306382490 0.332017140 0.588373900 0.618652430 0.114591750 0.893315570 0.146303740 0.089363040 0.873287100 0.463284370 0.360695780 0.869046620 0.228215260 0.347366740 0.838100760 0.539298210 0.625871170 0.170492830 0.386450170 0.870542010 0.096205750 0.307921610 0.814528150 0.121088800 0.616749320 0.597741670 0.366303200 0.148258790 0.601094730 0.421982620 0.460705990 0.847977380 0.344851180 0.229207620 0.840114630 0.352516610 0.535869790 0.633249870 0.676118660 0.384866170 0.876939460 0.601922530 0.304795670 0.817603370 0.654969500 0.649721750 0.605048260 0.866828810 0.147321180 0.591114920 0.922174830 0.462946460 0.858074970 0.847602800 0.226156010 0.843025600 0.855090960 0.544404200 0.965208310 0.385792970 0.651299170 0.543292870 0.216268270 0.647661870 0.565764280 0.514616200 0.693819990 0.072547710 0.014514230 0.103073870 0.082462280 0.028032950 0.438210170 0.302433900 0.240054190 0.268136210 0.297840300 0.185676120 0.551744700 0.155377600 0.267973470 0.107323060 0.157147340 0.275867080 0.414711210 0.419133920 0.488873600 0.267613630 0.360721650 0.434930350 0.594753840 0.466145670 0.308220310 0.183813540 0.449404890 0.374230920 0.480382830 0.223678930 0.434804240 0.194128540 0.200169070 0.407129500 0.513047650 0.268303470 0.069554680 0.356021960 0.151932540 0.068079360 0.637802070 0.014977020 0.143995640 0.335854020 0.897275240 0.229063730 0.658635440 0.051752090 0.519632810 0.109437080 0.071863500 0.526388760 0.430994670 0.309286780 0.741453380 0.267959750 0.381757920 0.688113600 0.566030250 0.166765770 0.761914780 0.106381600 0.145008760 0.777587070 0.411852740 0.422718310 0.991544910 0.268027310 0.377940690 0.945177180 0.591002880 0.477563390 0.808700190 0.185321140 0.440804600 0.869538620 0.483365540 0.234484590 0.934279950 0.191899200 0.188367790 0.861430310 0.519395380 0.278047300 0.576667420 0.358149440 0.029693650 0.641605210 0.326713360 0.916516930 0.533766730 0.679898300 0.558936860 0.987112910 0.104242560 0.576514180 0.079560130 0.441229100 0.818402230 0.194216080 0.256218100 0.786014370 0.200744600 0.556159050 0.651463830 0.236125840 0.108005680 0.659781030 0.323992910 0.409940360 0.880049050 0.444190060 0.283287380 0.925969530 0.426836900 0.585741490 0.976088160 0.328623690 0.185624160 0.947427580 0.325797120 0.486854530 0.717237120 0.404613360 0.194278260 0.707377240 0.434954130 0.514258160 0.759774050 0.096805540 0.359557990 0.667570530 0.098942390 0.650298560 0.509230030 0.185260820 0.337651730 0.393295430 0.152038490 0.661366150 0.555169270 0.488305960 0.105449850 0.588838090 0.578330570 0.437799000 0.827126940 0.694994720 0.251159150 0.843374160 0.717391380 0.584771230 0.655579720 0.735173520 0.107241830 0.649412750 0.830028500 0.410661540 0.890537430 0.943917800 0.281303810 0.887384900 0.977776180 0.593610990 0.986075910 0.833925820 0.182596780 0.937623570 0.827905250 0.485738310 0.727744020 0.908842650 0.191363940 0.694432300 0.905243930 0.519008660 0.777189760 0.621330640 0.359507640 0.668221550 0.580870220 0.646011670 0.521155360 0.680751250 0.333947090 0.418202770 0.587261180 0.679767820 0.570489120 0.346707260 0.688812940 0.538946380 0.261101480 0.579575910 0.826941390 0.775889650 0.697934930 0.121281180 0.367078010 0.674356960 0.176436660 0.642019590 0.631568990 0.610484270 0.550015080 0.759902370 0.361892970 0.694928080 0.799376680 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 0.615529350 0.223487970 0.557144650 0.081665450 0.011199170 0.619728370 0.766583980 0.854705090 0.694316380 0.150814500 0.271191600 0.676662840 0.130235730 0.609424200 0.665827740 0.706773230 0.538811860 0.769919660 0.449320510 0.645492400 0.800620070 0.342880590 0.695914010 0.758021570 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 0.30231055 0.08754514 0.60850644 0.10150509 0.39480089 0.14939673 0.09450093 0.37925499 0.46228763 0.35254435 0.36814289 0.22834992 0.34610574 0.34419708 0.53601787 0.12993119 0.62848188 0.38169437 0.38068787 0.62155187 0.30638249 0.33201714 0.58837390 0.61865243 0.11459175 0.89331557 0.14630374 0.08936304 0.87328710 0.46328437 0.36069578 0.86904662 0.22821526 0.34736674 0.83810076 0.53929821 0.62587117 0.17049283 0.38645017 0.87054201 0.09620575 0.30792161 0.81452815 0.12108880 0.61674932 0.59774167 0.36630320 0.14825879 0.60109473 0.42198262 0.46070599 0.84797738 0.34485118 0.22920762 0.84011463 0.35251661 0.53586979 0.63324987 0.67611866 0.38486617 0.87693946 0.60192253 0.30479567 0.81760337 0.65496950 0.64972175 0.60504826 0.86682881 0.14732118 0.59111492 0.92217483 0.46294646 0.85807497 0.84760280 0.22615601 0.84302560 0.85509096 0.54440420 0.96520831 0.38579297 0.65129917 0.54329287 0.21626827 0.64766187 0.56576428 0.51461620 0.69381999 0.07254771 0.01451423 0.10307387 0.08246228 0.02803295 0.43821017 0.30243390 0.24005419 0.26813621 0.29784030 0.18567612 0.55174470 0.15537760 0.26797347 0.10732306 0.15714734 0.27586708 0.41471121 0.41913392 0.48887360 0.26761363 0.36072165 0.43493035 0.59475384 0.46614567 0.30822031 0.18381354 0.44940489 0.37423092 0.48038283 0.22367893 0.43480424 0.19412854 0.20016907 0.40712950 0.51304765 0.26830347 0.06955468 0.35602196 0.15193254 0.06807936 0.63780207 0.01497702 0.14399564 0.33585402 0.89727524 0.22906373 0.65863544 0.05175209 0.51963281 0.10943708 0.07186350 0.52638876 0.43099467 0.30928678 0.74145338 0.26795975 0.38175792 0.68811360 0.56603025 0.16676577 0.76191478 0.10638160 0.14500876 0.77758707 0.41185274 0.42271831 0.99154491 0.26802731 0.37794069 0.94517718 0.59100288 0.47756339 0.80870019 0.18532114 0.44080460 0.86953862 0.48336554 0.23448459 0.93427995 0.19189920 0.18836779 0.86143031 0.51939538 0.27804730 0.57666742 0.35814944 0.02969365 0.64160521 0.32671336 0.91651693 0.53376673 0.67989830 0.55893686 0.98711291 0.10424256 0.57651418 0.07956013 0.44122910 0.81840223 0.19421608 0.25621810 0.78601437 0.20074460 0.55615905 0.65146383 0.23612584 0.10800568 0.65978103 0.32399291 0.40994036 0.88004905 0.44419006 0.28328738 0.92596953 0.42683690 0.58574149 0.97608816 0.32862369 0.18562416 0.94742758 0.32579712 0.48685453 0.71723712 0.40461336 0.19427826 0.70737724 0.43495413 0.51425816 0.75977405 0.09680554 0.35955799 0.66757053 0.09894239 0.65029856 0.50923003 0.18526082 0.33765173 0.39329543 0.15203849 0.66136615 0.55516927 0.48830596 0.10544985 0.58883809 0.57833057 0.43779900 0.82712694 0.69499472 0.25115915 0.84337416 0.71739138 0.58477123 0.65557972 0.73517352 0.10724183 0.64941275 0.83002850 0.41066154 0.89053743 0.94391780 0.28130381 0.88738490 0.97777618 0.59361099 0.98607591 0.83392582 0.18259678 0.93762357 0.82790525 0.48573831 0.72774402 0.90884265 0.19136394 0.69443230 0.90524393 0.51900866 0.77718976 0.62133064 0.35950764 0.66822155 0.58087022 0.64601167 0.52115536 0.68075125 0.33394709 0.41820277 0.58726118 0.67976782 0.57048912 0.34670726 0.68881294 0.53894638 0.26110148 0.57957591 0.82694139 0.77588965 0.69793493 0.12128118 0.36707801 0.67435696 0.17643666 0.64201959 0.63156899 0.61048427 0.55001508 0.75990237 0.36189297 0.69492808 0.79937668 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 0.61552935 0.22348797 0.55714465 0.08166545 0.01119917 0.61972837 0.76658398 0.85470509 0.69431638 0.15081450 0.27119160 0.67666284 0.13023573 0.60942420 0.66582774 0.70677323 0.53881186 0.76991966 0.44932051 0.64549240 0.80062007 0.34288059 0.69591401 0.75802157 position of ions in cartesian coordinates (Angst): 1.25824390 1.24101145 9.03690520 3.65212271 1.18155697 7.18929855 2.94581074 0.85306786 14.25589415 0.98909808 3.84706621 3.50001878 0.92084730 3.69558198 10.83032666 3.43530496 3.58730213 5.34970885 3.37256508 3.35396649 12.55765513 1.26609109 6.12412855 8.94221356 3.70954443 6.05660032 7.17783093 3.23528126 5.73330356 14.49359116 1.11661868 8.70475278 3.42755720 0.87078206 8.50958895 10.85367797 3.51473510 8.46826836 5.34655408 3.38485267 8.16672200 12.63450589 6.09868896 1.66133669 9.05363092 8.48283992 0.93745961 7.21388894 7.93702294 1.17992802 14.44900571 5.82458611 3.56937560 3.47335949 5.85725940 4.11193368 10.79327251 8.26296294 3.36034025 5.36980277 8.18634579 3.43503465 12.55418596 6.17058937 6.58831658 9.01652147 8.54517872 5.86532575 7.14065542 7.96698887 6.38223240 15.22147325 5.89578386 8.44665731 3.45139346 5.76001294 8.98596664 10.84576152 8.36135709 8.25931292 5.29831063 8.21471121 8.33227994 12.75412739 9.40529864 3.75929015 15.25842854 5.29401958 2.10738723 15.17321504 5.51298819 5.01458493 16.25459270 0.70692810 0.14143130 2.41478164 0.80353884 0.27316204 10.26624764 2.94701270 2.33916484 6.28180932 2.90225119 1.80928753 12.92609827 1.51404906 2.61121924 2.51433031 1.53129397 2.68813710 9.71572152 4.08417504 4.76374080 6.26956649 3.51498719 4.23810051 13.93370264 4.54227258 3.00339733 4.30632479 4.37914506 3.64662584 11.25425522 2.17959907 4.23687165 4.54798131 1.95051147 3.96720013 12.01951617 2.61443487 0.67776306 8.34076855 1.48047929 0.66338707 14.94222280 0.14594088 1.40313959 7.86828051 8.74333707 2.23207029 15.43030032 0.50428893 5.06346838 2.56385689 0.70026094 5.12930052 10.09720521 3.01378936 7.22495900 6.27767528 3.71997134 6.70519911 13.26077557 1.62501903 7.42434143 2.49227408 1.41301176 7.57705724 9.64875420 4.11910248 9.66193090 6.27925805 3.68277502 9.21010890 13.84582635 4.65353049 7.88023344 4.34164437 4.29534108 8.47306257 11.32413319 2.28489288 9.10392280 4.49575305 1.83551602 8.39405260 12.16822876 2.70938187 5.61923187 8.39061047 0.28934443 6.25200648 7.65413605 8.93083425 5.20119382 15.92843980 5.44645962 9.61874407 2.44216134 5.61773865 0.77525937 10.33697416 7.97477322 1.89250363 6.00259566 7.65917555 1.95611962 13.02951625 6.34807203 2.30088575 2.53032251 6.42911749 3.15709059 9.60395157 8.57547956 4.32833009 6.63676609 9.02294341 4.15923534 13.72256419 9.51131538 3.20221439 4.34874342 9.23203752 3.17467139 11.40587214 6.98898801 3.94268206 4.55148891 6.89291019 4.23833223 12.04787561 7.40348147 0.94330416 8.42360953 6.50502087 0.96412631 15.23498657 4.96210037 1.80524071 7.91039668 3.83239652 1.48151170 15.49427453 5.40974702 4.75820953 2.47044534 5.73782678 5.63543814 10.25661488 8.05978958 6.77225095 5.88407620 8.21810769 6.99049117 13.69983325 6.38817858 7.16376603 2.51242728 6.32808565 8.08806331 9.62084715 8.67768169 9.19783710 6.59029564 8.64696243 9.52776399 13.90692832 9.60863921 8.12604005 4.27781893 9.13650411 8.06737369 11.37972169 7.09137061 8.85605361 4.48321315 6.76677055 8.82098653 12.15916880 7.57318572 6.05444458 8.42242995 6.51136461 5.66018530 15.13455468 5.07830460 6.63345802 7.82360556 4.07510162 5.72246086 15.92538296 5.55902854 3.37842649 16.13728914 5.25166599 2.54425637 13.57811896 8.05798153 7.56051703 16.35099620 1.18180263 3.57692559 15.79861906 1.71925527 6.25604433 14.79619620 5.94875408 5.35952294 17.80274956 3.52640091 6.77160159 18.72754106 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 5.99791496 2.17773830 13.05260657 0.79577428 0.10912830 14.51879794 7.46983961 8.32851990 16.26622197 1.46958475 2.64257773 15.85264048 1.26905863 5.93842442 15.59879923 6.88702452 5.25035518 18.03743142 4.37832283 6.28988450 18.75667080 3.34113819 6.78120881 17.75868678 -------------------------------------------------------------------------------------------------------- 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 426148. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12082. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1349 Maximum index for augmentation-charges 1353 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4230947E+04 (-0.2386296E+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 = 45836.89873085 -Hartree energ DENC = -75943.05259524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.76156005 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01023782 eigenvalues EBANDS = -1935.71060611 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4230.94676813 eV energy without entropy = 4230.95700595 energy(sigma->0) = 4230.95018074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4661734E+04 (-0.4558624E+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 = 45836.89873085 -Hartree energ DENC = -75943.05259524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.76156005 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01597250 eigenvalues EBANDS = -6597.47090289 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.78731834 eV energy without entropy = -430.80329084 energy(sigma->0) = -430.79264250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5126765E+03 (-0.5104719E+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 = 45836.89873085 -Hartree energ DENC = -75943.05259524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.76156005 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01176222 eigenvalues EBANDS = -7110.14323865 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.46386437 eV energy without entropy = -943.47562659 energy(sigma->0) = -943.46778511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1221039E+02 (-0.1216489E+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 = 45836.89873085 -Hartree energ DENC = -75943.05259524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.76156005 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01173202 eigenvalues EBANDS = -7122.35360013 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.67425606 eV energy without entropy = -955.68598807 energy(sigma->0) = -955.67816673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4017188E+00 (-0.4011798E+00) number of electron 559.9999817 magnetization augmentation part 51.8846030 magnetization Broyden mixing: rms(total) = 0.81244E+01 rms(broyden)= 0.81187E+01 rms(prec ) = 0.84360E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45836.89873085 -Hartree energ DENC = -75943.05259524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.76156005 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01172643 eigenvalues EBANDS = -7122.75531335 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -956.07597486 eV energy without entropy = -956.08770129 energy(sigma->0) = -956.07988367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080589E+03 (-0.4711130E+02) number of electron 559.9999855 magnetization augmentation part 42.2391414 magnetization Broyden mixing: rms(total) = 0.37629E+01 rms(broyden)= 0.37606E+01 rms(prec ) = 0.37956E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1344 1.1344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45836.89873085 -Hartree energ DENC = -77248.11553012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.73705581 PAW double counting = 45912.53526441 -45515.89817010 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5769.90320416 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -848.01708651 eV energy without entropy = -848.02868232 energy(sigma->0) = -848.02095178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4620872E+00 (-0.1438062E+01) number of electron 559.9999857 magnetization augmentation part 41.5616757 magnetization Broyden mixing: rms(total) = 0.14622E+01 rms(broyden)= 0.14620E+01 rms(prec ) = 0.14902E+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 = 45836.89873085 -Hartree energ DENC = -77456.05519920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.87703329 PAW double counting = 65565.33488861 -65168.36091360 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5572.97830605 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.55499927 eV energy without entropy = -847.56659511 energy(sigma->0) = -847.55886455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3355561E+00 (-0.9616164E-01) number of electron 559.9999856 magnetization augmentation part 41.7749146 magnetization Broyden mixing: rms(total) = 0.59237E+00 rms(broyden)= 0.59235E+00 rms(prec ) = 0.60962E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5572 1.0863 1.0863 2.4991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45836.89873085 -Hartree energ DENC = -77553.19132560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.85740346 PAW double counting = 75623.85073341 -75226.93122080 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5479.43253135 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21944320 eV energy without entropy = -847.23103904 energy(sigma->0) = -847.22330848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4442481E-01 (-0.4111423E-01) number of electron 559.9999856 magnetization augmentation part 41.6999566 magnetization Broyden mixing: rms(total) = 0.85714E-01 rms(broyden)= 0.85669E-01 rms(prec ) = 0.96200E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4999 2.5224 1.0367 1.0367 1.4038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45836.89873085 -Hartree energ DENC = -77677.14312272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.76211620 PAW double counting = 83451.14085501 -83054.79444743 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5360.76791712 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.17501839 eV energy without entropy = -847.18661423 energy(sigma->0) = -847.17888367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.6698175E-02 (-0.7059086E-02) number of electron 559.9999856 magnetization augmentation part 41.6571921 magnetization Broyden mixing: rms(total) = 0.59179E-01 rms(broyden)= 0.59150E-01 rms(prec ) = 0.67329E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3851 2.5556 1.6609 1.0257 1.0257 0.6575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45836.89873085 -Hartree energ DENC = -77700.34137363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.32028835 PAW double counting = 83024.92521195 -82628.54264337 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5338.17069755 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.18171656 eV energy without entropy = -847.19331240 energy(sigma->0) = -847.18558184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.6989842E-04 (-0.6459886E-03) number of electron 559.9999856 magnetization augmentation part 41.6705294 magnetization Broyden mixing: rms(total) = 0.33321E-01 rms(broyden)= 0.33318E-01 rms(prec ) = 0.42109E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4769 2.5030 2.2595 1.0305 1.0305 1.0188 1.0188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45836.89873085 -Hartree energ DENC = -77711.05605896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.42431357 PAW double counting = 82810.75666931 -82414.29234021 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5327.64172806 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.18164667 eV energy without entropy = -847.19324251 energy(sigma->0) = -847.18551195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.1509795E-02 (-0.6970560E-03) number of electron 559.9999856 magnetization augmentation part 41.6710920 magnetization Broyden mixing: rms(total) = 0.11639E-01 rms(broyden)= 0.11627E-01 rms(prec ) = 0.20654E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5058 2.9600 2.5199 1.1490 1.1490 0.9065 0.9281 0.9281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45836.89873085 -Hartree energ DENC = -77728.03186735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56480661 PAW double counting = 82487.62848274 -82091.09705611 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5310.87502003 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.18315646 eV energy without entropy = -847.19475230 energy(sigma->0) = -847.18702174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3382202E-02 (-0.4358829E-03) number of electron 559.9999856 magnetization augmentation part 41.6762221 magnetization Broyden mixing: rms(total) = 0.13402E-01 rms(broyden)= 0.13396E-01 rms(prec ) = 0.17480E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5038 3.1302 2.5407 1.1459 1.1459 1.1476 1.1476 0.8861 0.8861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45836.89873085 -Hartree energ DENC = -77740.55275326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63538050 PAW double counting = 82391.65976803 -81995.08045259 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5298.47597903 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.18653866 eV energy without entropy = -847.19813450 energy(sigma->0) = -847.19040394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.3895458E-02 (-0.2776401E-03) number of electron 559.9999856 magnetization augmentation part 41.6754868 magnetization Broyden mixing: rms(total) = 0.93725E-02 rms(broyden)= 0.93642E-02 rms(prec ) = 0.12229E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6018 3.4985 2.4472 2.2104 1.1444 1.1444 0.8988 1.0330 1.0197 1.0197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45836.89873085 -Hartree energ DENC = -77747.67985780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66113145 PAW double counting = 82439.94221883 -82043.36310638 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5291.37831790 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19043412 eV energy without entropy = -847.20202996 energy(sigma->0) = -847.19429940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.4858633E-02 (-0.1246965E-03) number of electron 559.9999856 magnetization augmentation part 41.6734002 magnetization Broyden mixing: rms(total) = 0.37031E-02 rms(broyden)= 0.36969E-02 rms(prec ) = 0.54367E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7150 4.8306 2.7723 2.4850 1.0809 1.0809 1.0848 1.0848 0.9268 0.9268 0.8770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45836.89873085 -Hartree energ DENC = -77756.31565458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69625215 PAW double counting = 82539.34005918 -82142.76880008 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5282.77464711 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19529275 eV energy without entropy = -847.20688859 energy(sigma->0) = -847.19915803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.2167837E-02 (-0.3967579E-04) number of electron 559.9999856 magnetization augmentation part 41.6721969 magnetization Broyden mixing: rms(total) = 0.37035E-02 rms(broyden)= 0.37022E-02 rms(prec ) = 0.43600E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7146 5.3339 2.8285 2.4690 1.0252 1.0252 1.2040 1.0246 1.0246 1.1184 0.9543 0.8533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45836.89873085 -Hartree energ DENC = -77760.33891972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70040802 PAW double counting = 82554.26386290 -82157.69649599 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5278.75381350 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19746059 eV energy without entropy = -847.20905643 energy(sigma->0) = -847.20132587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1034416E-02 (-0.2092932E-04) number of electron 559.9999856 magnetization augmentation part 41.6724033 magnetization Broyden mixing: rms(total) = 0.25626E-02 rms(broyden)= 0.25609E-02 rms(prec ) = 0.30248E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7245 5.6448 2.8287 2.4579 1.3267 1.3267 1.2705 1.0548 1.0548 0.8734 0.8734 0.9913 0.9913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45836.89873085 -Hartree energ DENC = -77761.40603759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69524187 PAW double counting = 82538.81032456 -82142.24365692 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5277.68186461 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19849501 eV energy without entropy = -847.21009085 energy(sigma->0) = -847.20236029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2382 total energy-change (2. order) :-0.7042875E-03 (-0.2767577E-05) number of electron 559.9999856 magnetization augmentation part 41.6726411 magnetization Broyden mixing: rms(total) = 0.13636E-02 rms(broyden)= 0.13633E-02 rms(prec ) = 0.17330E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8722 6.8945 3.2454 2.5260 2.4942 0.9664 0.9664 1.1744 1.1744 0.8654 1.0489 1.0489 0.9667 0.9667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45836.89873085 -Hartree energ DENC = -77762.07683484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69236235 PAW double counting = 82528.48791221 -82131.92215915 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5277.00797755 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19919929 eV energy without entropy = -847.21079514 energy(sigma->0) = -847.20306457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2715 total energy-change (2. order) :-0.5614348E-03 (-0.4219088E-05) number of electron 559.9999856 magnetization augmentation part 41.6729724 magnetization Broyden mixing: rms(total) = 0.72707E-03 rms(broyden)= 0.72628E-03 rms(prec ) = 0.86896E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8565 7.0987 3.4053 2.6066 2.4826 1.2355 1.2355 0.9843 0.9843 1.0263 1.0263 0.8677 0.8677 1.0847 1.0847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45836.89873085 -Hartree energ DENC = -77762.79818225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.68970119 PAW double counting = 82521.01738428 -82124.45250201 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5276.28365963 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19976073 eV energy without entropy = -847.21135657 energy(sigma->0) = -847.20362601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2643 total energy-change (2. order) :-0.8948645E-04 (-0.3125047E-05) number of electron 559.9999856 magnetization augmentation part 41.6727051 magnetization Broyden mixing: rms(total) = 0.67448E-03 rms(broyden)= 0.67334E-03 rms(prec ) = 0.75175E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8137 7.3298 3.5246 2.7987 2.4777 1.2562 1.2562 0.9797 0.9797 1.1229 1.1229 0.9248 0.9248 0.9475 0.8087 0.7508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45836.89873085 -Hartree energ DENC = -77762.92820703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69246479 PAW double counting = 82522.80705568 -82126.24187769 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5276.15678365 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19985022 eV energy without entropy = -847.21144606 energy(sigma->0) = -847.20371550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3501835E-04 (-0.3264106E-06) number of electron 559.9999856 magnetization augmentation part 41.6728440 magnetization Broyden mixing: rms(total) = 0.58128E-03 rms(broyden)= 0.58124E-03 rms(prec ) = 0.63101E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8210 7.4137 3.7413 2.8069 2.4453 1.6371 1.2400 1.2400 1.0527 1.0527 0.8634 0.8968 0.8968 0.9796 0.9796 0.9447 0.9447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45836.89873085 -Hartree energ DENC = -77762.97318390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69221572 PAW double counting = 82522.14673095 -82125.58049101 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5276.11265468 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19988523 eV energy without entropy = -847.21148107 energy(sigma->0) = -847.20375051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2104261E-04 (-0.2149051E-06) number of electron 559.9999856 magnetization augmentation part 41.6728881 magnetization Broyden mixing: rms(total) = 0.26456E-03 rms(broyden)= 0.26444E-03 rms(prec ) = 0.30069E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8993 7.7960 4.6665 2.9240 2.4992 2.2155 0.9824 0.9824 1.2351 1.2351 0.9786 0.9786 1.0136 1.0136 1.0272 1.0272 0.8562 0.8562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45836.89873085 -Hartree energ DENC = -77763.01575271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69272663 PAW double counting = 82524.41638363 -82127.84956442 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5276.07119709 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19990628 eV energy without entropy = -847.21150212 energy(sigma->0) = -847.20377156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.8918774E-05 (-0.1643157E-06) number of electron 559.9999856 magnetization augmentation part 41.6728881 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45836.89873085 -Hartree energ DENC = -77763.07736702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69344068 PAW double counting = 82524.87106498 -82128.30398884 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5276.01056269 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19991520 eV energy without entropy = -847.21151104 energy(sigma->0) = -847.20378048 -------------------------------------------------------------------------------------------------------- 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 -90.3052 2 -90.2970 3 -90.2461 4 -89.9458 5 -90.0605 6 -90.2154 7 -90.4228 8 -90.1768 9 -90.2373 10 -90.2305 11 -89.9166 12 -90.4379 13 -90.2022 14 -90.3725 15 -90.4575 16 -90.2778 17 -91.1986 18 -89.9621 19 -90.4005 20 -90.1868 21 -90.4737 22 -90.2413 23 -90.1680 24 -90.6600 25 -89.9395 26 -90.5860 27 -90.1802 28 -91.1979 29 -90.7924 30 -90.7038 31 -90.5365 32 -75.4307 33 -76.3115 34 -76.1472 35 -76.0025 36 -76.4462 37 -76.1203 38 -76.1387 39 -75.9331 40 -76.0551 41 -76.2425 42 -76.0628 43 -75.7045 44 -76.1937 45 -76.3130 46 -76.1933 47 -76.7508 48 -75.4603 49 -75.9655 50 -76.0978 51 -76.1740 52 -76.4104 53 -76.2088 54 -76.1552 55 -76.2207 56 -76.0419 57 -76.3531 58 -76.0417 59 -76.3676 60 -76.1155 61 -76.0676 62 -76.5258 63 -75.4628 64 -76.5177 65 -76.1292 66 -76.9407 67 -76.5017 68 -76.4317 69 -76.1123 70 -76.6027 71 -76.0651 72 -76.3713 73 -76.0503 74 -76.5478 75 -76.2720 76 -76.8013 77 -76.2892 78 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----------------------------------------------------------------------------------- 1.25824 1.24101 9.03691 0.011409 0.079954 0.070706 3.65212 1.18156 7.18930 -0.085717 -0.053601 -0.083801 2.94581 0.85307 14.25589 -0.028293 -0.012287 -0.042090 0.98910 3.84707 3.50002 -0.007049 -0.017775 -0.036499 0.92085 3.69558 10.83033 -0.050309 0.527673 -0.577261 3.43530 3.58730 5.34971 -0.011039 0.012092 -0.087422 3.37257 3.35397 12.55766 0.011173 0.042415 0.091417 1.26609 6.12413 8.94221 -0.112798 -0.238711 0.229638 3.70954 6.05660 7.17783 -0.031134 0.002542 0.032914 3.23528 5.73330 14.49359 -0.078499 0.004826 -0.150303 1.11662 8.70475 3.42756 0.000878 -0.009353 -0.044475 0.87078 8.50959 10.85368 0.374424 -0.188589 -0.044690 3.51474 8.46827 5.34655 -0.020135 -0.031072 -0.096666 3.38485 8.16672 12.63451 0.030813 -0.094442 0.055053 6.09869 1.66134 9.05363 0.035363 -0.041589 -0.232116 8.48284 0.93746 7.21389 0.069126 -0.036088 -0.117729 7.93702 1.17993 14.44901 0.042382 0.008292 -0.026831 5.82459 3.56938 3.47336 0.043856 -0.007674 -0.017436 5.85726 4.11193 10.79327 -0.250339 0.858279 -0.184359 8.26296 3.36034 5.36980 0.008804 0.067160 -0.091767 8.18635 3.43503 12.55419 0.001066 0.005123 -0.018338 6.17059 6.58832 9.01652 -0.060352 -0.081789 0.102501 8.54518 5.86533 7.14066 0.071411 0.014520 0.010768 7.96699 6.38223 15.22147 0.024696 -0.027568 -0.051532 5.89578 8.44666 3.45139 0.049408 -0.009020 -0.000792 5.76001 8.98597 10.84576 0.386482 -0.650172 0.560918 8.36136 8.25931 5.29831 0.010717 0.004142 -0.110894 8.21471 8.33228 12.75413 0.006058 0.040272 -0.037536 9.40530 3.75929 15.25843 0.031766 -0.051263 -0.009121 5.29402 2.10739 15.17322 -0.025213 -0.023512 -0.063189 5.51299 5.01458 16.25459 0.116998 0.034190 0.049799 0.70693 0.14143 2.41478 -0.017068 -0.015274 0.022968 0.80354 0.27316 10.26625 -0.111784 -0.006974 -0.038563 2.94701 2.33916 6.28181 0.005261 0.007079 0.037491 2.90225 1.80929 12.92610 -0.020057 -0.030291 -0.004212 1.51405 2.61122 2.51433 0.000445 0.037711 0.012183 1.53129 2.68814 9.71572 -0.027858 -0.170844 -0.066259 4.08418 4.76374 6.26957 0.020749 -0.067799 -0.004632 3.51499 4.23810 13.93370 0.020784 -0.007120 -0.025185 4.54227 3.00340 4.30632 0.031875 -0.020601 0.012932 4.37915 3.64663 11.25426 -0.487894 -0.672353 1.146990 2.17960 4.23687 4.54798 -0.037444 0.019855 0.021939 1.95051 3.96720 12.01952 -0.002711 0.004967 -0.013649 2.61443 0.67776 8.34077 0.027233 -0.005412 -0.013134 1.48048 0.66339 14.94222 -0.006488 -0.000670 -0.017589 0.14594 1.40314 7.86828 -0.036175 0.026660 -0.021764 8.74334 2.23207 15.43030 -0.009178 0.014949 0.003442 0.50429 5.06347 2.56386 -0.008845 -0.017765 0.024366 0.70026 5.12930 10.09721 -0.297693 0.180631 -0.495918 3.01379 7.22496 6.27768 -0.013084 0.049915 -0.006256 3.71997 6.70520 13.26078 0.061163 0.054472 0.045794 1.62502 7.42434 2.49227 0.003144 0.006987 0.024877 1.41301 7.57706 9.64875 -0.036534 0.136912 0.039918 4.11910 9.66193 6.27926 0.020802 -0.023303 0.026937 3.68278 9.21011 13.84583 0.000604 0.011712 -0.002587 4.65353 7.88023 4.34164 0.014669 0.004278 0.033355 4.29534 8.47306 11.32413 0.118734 -0.072834 0.025511 2.28489 9.10392 4.49575 -0.011596 0.025522 0.036100 1.83552 8.39405 12.16823 0.029143 -0.048186 -0.001905 2.70938 5.61923 8.39061 0.068264 0.019850 -0.069570 0.28934 6.25201 7.65414 -0.015442 0.066126 -0.079876 8.93083 5.20119 15.92844 0.023472 0.008722 0.017570 5.44646 9.61874 2.44216 0.012122 -0.011122 0.015178 5.61774 0.77526 10.33697 0.067010 -0.055955 0.256782 7.97477 1.89250 6.00260 -0.026142 0.023451 0.042387 7.65918 1.95612 13.02952 0.007565 0.002490 0.009780 6.34807 2.30089 2.53032 -0.009664 0.026470 0.007905 6.42912 3.15709 9.60395 0.084575 -0.052656 0.203310 8.57548 4.32833 6.63677 -0.010789 -0.086768 -0.030884 9.02294 4.15924 13.72256 0.029606 0.010564 0.010785 9.51132 3.20221 4.34874 0.051848 -0.032462 0.005074 9.23204 3.17467 11.40587 1.084480 -0.332414 -1.722629 6.98899 3.94268 4.55149 -0.044279 0.012911 0.016067 6.89291 4.23833 12.04788 0.005566 -0.001671 -0.005560 7.40348 0.94330 8.42361 -0.098830 0.025645 0.086547 6.50502 0.96413 15.23499 0.013947 -0.036671 -0.001310 4.96210 1.80524 7.91040 0.077814 0.018423 0.096304 3.83240 1.48151 15.49427 0.026049 0.028969 0.017834 5.40975 4.75821 2.47045 -0.008186 -0.002602 -0.006916 5.73783 5.63544 10.25661 -0.195042 0.058902 -0.329561 8.05979 6.77225 5.88408 -0.032549 0.040100 0.009219 8.21811 6.99049 13.69983 0.051261 -0.035046 0.020178 6.38818 7.16377 2.51243 0.008807 0.018157 0.015062 6.32809 8.08806 9.62085 -0.014860 0.128192 -0.045427 8.67768 9.19784 6.59030 0.012174 -0.021511 0.022935 8.64696 9.52776 13.90693 -0.002248 0.036016 0.015648 9.60864 8.12604 4.27782 0.060020 -0.026742 0.024483 9.13650 8.06737 11.37972 -0.683419 0.450387 1.620302 7.09137 8.85605 4.48321 -0.050729 0.036812 0.004046 6.76677 8.82099 12.15917 0.011734 -0.004391 -0.002163 7.57319 6.05444 8.42243 -0.024879 -0.005293 0.000027 6.51136 5.66019 15.13455 -0.060956 -0.062572 -0.060786 5.07830 6.63346 7.82361 0.012036 0.022424 -0.041742 4.07510 5.72246 15.92538 -0.090793 0.036949 -0.021974 5.55903 3.37843 16.13729 0.061874 -0.029529 -0.023046 5.25167 2.54426 13.57812 -0.003120 -0.040796 -0.047156 8.05798 7.56052 16.35100 0.020081 0.006440 0.036555 1.18180 3.57693 15.79862 -0.014404 -0.015075 -0.007351 1.71926 6.25604 14.79620 0.018363 0.037585 0.099139 5.94875 5.35952 17.80275 -0.157195 0.124131 -0.168910 3.52640 6.77160 18.72754 -0.044114 -0.021993 -0.498889 1.01464 1.08523 2.51103 0.002750 -0.016236 -0.013669 1.95568 2.89529 1.69761 0.007055 -0.015343 -0.005484 0.94436 5.95778 2.56480 0.010437 0.012201 -0.012150 2.05618 7.67303 1.65822 -0.000254 -0.016231 0.000825 5.78160 0.81113 2.52924 0.002000 -0.015217 -0.027865 6.72430 2.56641 1.67514 -0.000018 -0.011966 0.003563 5.78424 5.68039 2.53562 0.012737 0.019762 -0.011089 6.77779 7.41649 1.65929 0.003698 -0.018544 0.004423 5.99791 2.17774 13.05261 0.012106 -0.011096 -0.026547 0.79577 0.10913 14.51880 -0.008407 0.002822 0.002661 7.46984 8.32852 16.26622 -0.007853 0.012754 0.003174 1.46958 2.64258 15.85264 -0.003057 0.015138 0.001473 1.26906 5.93842 15.59880 0.075946 -0.014126 0.059102 6.88702 5.25036 18.03743 -0.114518 0.041521 0.008310 4.37832 6.28988 18.75667 -0.057127 0.080908 0.073476 3.34114 6.78121 17.75869 0.047327 0.020010 0.568417 ----------------------------------------------------------------------------------- total drift: 0.109386 0.031610 0.003500 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.1999151954 eV energy without entropy= -847.2115110363 energy(sigma->0) = -847.20378048 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.622 0.966 0.489 2.078 11 0.627 0.983 0.505 2.115 12 0.620 0.981 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 0.476 2.048 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.518 2.126 20 0.617 0.981 0.519 2.118 21 0.636 1.031 0.557 2.225 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.946 0.471 2.036 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 0.901 0.440 1.942 29 0.623 0.959 0.477 2.059 30 0.627 0.975 0.493 2.096 31 0.624 0.968 0.489 2.081 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 1.236 2.978 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 4.241 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 3.006 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.239 2.970 0.010 4.219 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 2.987 0.005 4.226 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 2.998 0.005 4.236 58 1.234 2.992 0.005 4.231 59 1.233 2.992 0.005 4.230 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 2.997 0.007 4.245 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.996 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 2.979 0.004 4.213 91 1.231 3.008 0.005 4.244 92 1.240 2.986 0.006 4.232 93 1.231 3.007 0.005 4.242 94 1.238 2.970 0.006 4.214 95 1.232 2.991 0.005 4.229 96 1.244 2.986 0.010 4.240 97 1.243 2.957 0.011 4.211 98 1.245 2.958 0.011 4.214 99 1.243 2.962 0.011 4.215 100 1.239 2.961 0.010 4.211 101 1.251 2.924 0.015 4.190 102 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 0.157 115 0.151 0.006 0.000 0.157 116 0.154 0.006 0.000 0.160 117 0.153 0.005 0.000 0.159 -------------------------------------------------- tot 108.13 239.31 16.12 363.55 total amount of memory used by VASP MPI-rank0 426148. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12082. 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): 1062.331 User time (sec): 868.920 System time (sec): 193.411 Elapsed time (sec): 1063.631 Maximum memory used (kb): 941744. Average memory used (kb): N/A Minor page faults: 294868 Major page faults: 0 Voluntary context switches: 22717