iterations/neb0_image01_iter7_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 2025.06.30 21:32:31 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 0.303 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 1.59 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 1.63 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 0.328 0.589 0.617- 39 1.62 99 1.64 51 1.64 94 1.68 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 0.839 0.539- 51 1.62 57 1.62 55 1.63 59 1.63 15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.815 0.121 0.617- 66 1.64 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 0.352 0.536- 72 1.58 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 0.817 0.655 0.650- 92 1.62 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 0.385 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.544 0.217 0.648- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.563 0.516 0.694- 92 1.62 94 1.65 95 1.65 100 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 0.297 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 0.360 0.435 0.594- 10 1.62 7 1.63 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 1.59 7 1.64 44 0.268 0.070 0.356- 1 1.63 2 1.63 45 0.152 0.067 0.638- 111 0.98 3 1.63 46 0.015 0.144 0.336- 16 1.62 1 1.62 47 0.898 0.228 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 0.380 0.688 0.565- 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- 14 1.62 26 1.62 58 0.234 0.934 0.192- 13 1.62 11 1.63 59 0.188 0.862 0.519- 12 1.63 14 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 0.916 0.533 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 0.426 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 1.58 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 0.100 0.650- 17 1.65 30 1.67 77 0.509 0.185 0.338- 15 1.62 2 1.62 78 0.394 0.153 0.661- 30 1.62 3 1.65 79 0.555 0.488 0.105- 108 1.00 18 1.61 80 0.589 0.578 0.438- 19 1.62 22 1.62 81 0.827 0.695 0.251- 23 1.62 27 1.63 82 0.843 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 0.977 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 0.667 0.582 0.647- 31 1.62 24 1.62 93 0.521 0.681 0.334- 22 1.62 9 1.62 94 0.416 0.590 0.679- 31 1.65 10 1.68 95 0.571 0.347 0.689- 30 1.62 31 1.65 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 0.675- 113 0.98 29 1.62 99 0.171 0.641 0.630- 114 0.97 10 1.64 100 0.612 0.548 0.760- 115 0.98 31 1.65 101 0.357 0.698 0.798- 117 0.95 116 1.04 102 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 0.615 0.223 0.557- 96 0.98 111 0.082 0.011 0.620- 45 0.98 112 0.766 0.854 0.694- 97 0.97 113 0.151 0.272 0.677- 98 0.98 114 0.131 0.609 0.666- 99 0.97 115 0.708 0.540 0.773- 100 0.98 116 0.449 0.647 0.804- 101 1.04 117 0.331 0.701 0.759- 101 0.95 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 0.302744110 0.087727100 0.608625240 0.101505090 0.394800890 0.149396730 0.094500930 0.379254990 0.462287630 0.352544350 0.368142890 0.228349920 0.345941960 0.344315410 0.536078340 0.129931190 0.628481880 0.381694370 0.380687870 0.621551870 0.306382490 0.328314240 0.589020660 0.617398700 0.114591750 0.893315570 0.146303740 0.089363040 0.873287100 0.463284370 0.360695780 0.869046620 0.228215260 0.347052460 0.838606630 0.539168020 0.625871170 0.170492830 0.386450170 0.870542010 0.096205750 0.307921610 0.814662070 0.120867800 0.616771000 0.597741670 0.366303200 0.148258790 0.601094730 0.421982620 0.460705990 0.847977380 0.344851180 0.229207620 0.840062840 0.352281240 0.535886500 0.633249870 0.676118660 0.384866170 0.876939460 0.601922530 0.304795670 0.816706040 0.654740860 0.649855590 0.605048260 0.866828810 0.147321180 0.591114920 0.922174830 0.462946460 0.858074970 0.847602800 0.226156010 0.842837020 0.854698040 0.544462700 0.964957300 0.385469690 0.651323300 0.543536800 0.217239870 0.647861210 0.563274550 0.515649600 0.693787560 0.072547710 0.014514230 0.103073870 0.082462280 0.028032950 0.438210170 0.302433900 0.240054190 0.268136210 0.297188570 0.185870400 0.551913160 0.155377600 0.267973470 0.107323060 0.157147340 0.275867080 0.414711210 0.419133920 0.488873600 0.267613630 0.360190380 0.435227860 0.594384260 0.466145670 0.308220310 0.183813540 0.449404890 0.374230920 0.480382830 0.223678930 0.434804240 0.194128540 0.200187020 0.407361510 0.512905770 0.268303470 0.069554680 0.356021960 0.152469390 0.067445230 0.637965020 0.014977020 0.143995640 0.335854020 0.897805050 0.228491550 0.658678200 0.051752090 0.519632810 0.109437080 0.071863500 0.526388760 0.430994670 0.309286780 0.741453380 0.267959750 0.379760480 0.687955120 0.564812860 0.166765770 0.761914780 0.106381600 0.145008760 0.777587070 0.411852740 0.422718310 0.991544910 0.268027310 0.378119450 0.945228400 0.591029410 0.477563390 0.808700190 0.185321140 0.440804600 0.869538620 0.483365540 0.234484590 0.934279950 0.191899200 0.188122260 0.861884900 0.519347080 0.278047300 0.576667420 0.358149440 0.029693650 0.641605210 0.326713360 0.915534910 0.533329420 0.679732260 0.558936860 0.987112910 0.104242560 0.576514180 0.079560130 0.441229100 0.818402230 0.194216080 0.256218100 0.786003860 0.200526950 0.556227920 0.651463830 0.236125840 0.108005680 0.659781030 0.323992910 0.409940360 0.880049050 0.444190060 0.283287380 0.926136520 0.426312450 0.585737150 0.976088160 0.328623690 0.185624160 0.947427580 0.325797120 0.486854530 0.717237120 0.404613360 0.194278260 0.707235330 0.434639500 0.514296660 0.759774050 0.096805540 0.359557990 0.667639360 0.099631520 0.650450870 0.509230030 0.185260820 0.337651730 0.393626370 0.153098390 0.661463030 0.555169270 0.488305960 0.105449850 0.588838090 0.578330570 0.437799000 0.827126940 0.694994720 0.251159150 0.842528270 0.716785320 0.584895990 0.655579720 0.735173520 0.107241830 0.649412750 0.830028500 0.410661540 0.890537430 0.943917800 0.281303810 0.887148600 0.977433750 0.593720330 0.986075910 0.833925820 0.182596780 0.937623570 0.827905250 0.485738310 0.727744020 0.908842650 0.191363940 0.694432070 0.905113220 0.518975640 0.777189760 0.621330640 0.359507640 0.666914280 0.581979310 0.647053660 0.521155360 0.680751250 0.333947090 0.415747410 0.589996550 0.678985650 0.571013320 0.346737160 0.689354540 0.538837890 0.261162240 0.579729280 0.826798900 0.776033700 0.698009630 0.120819450 0.367342670 0.674543110 0.171292560 0.641486700 0.630235170 0.612320110 0.547748520 0.759909830 0.357145160 0.697954370 0.797544940 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 0.615075050 0.223000900 0.557256060 0.082184020 0.010820010 0.619792430 0.765904930 0.854401190 0.694016450 0.150726380 0.271613840 0.676802440 0.130926960 0.608968850 0.665820400 0.708034790 0.540152270 0.772799780 0.449460450 0.646810530 0.804069720 0.331246360 0.701397900 0.758619110 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 0.30274411 0.08772710 0.60862524 0.10150509 0.39480089 0.14939673 0.09450093 0.37925499 0.46228763 0.35254435 0.36814289 0.22834992 0.34594196 0.34431541 0.53607834 0.12993119 0.62848188 0.38169437 0.38068787 0.62155187 0.30638249 0.32831424 0.58902066 0.61739870 0.11459175 0.89331557 0.14630374 0.08936304 0.87328710 0.46328437 0.36069578 0.86904662 0.22821526 0.34705246 0.83860663 0.53916802 0.62587117 0.17049283 0.38645017 0.87054201 0.09620575 0.30792161 0.81466207 0.12086780 0.61677100 0.59774167 0.36630320 0.14825879 0.60109473 0.42198262 0.46070599 0.84797738 0.34485118 0.22920762 0.84006284 0.35228124 0.53588650 0.63324987 0.67611866 0.38486617 0.87693946 0.60192253 0.30479567 0.81670604 0.65474086 0.64985559 0.60504826 0.86682881 0.14732118 0.59111492 0.92217483 0.46294646 0.85807497 0.84760280 0.22615601 0.84283702 0.85469804 0.54446270 0.96495730 0.38546969 0.65132330 0.54353680 0.21723987 0.64786121 0.56327455 0.51564960 0.69378756 0.07254771 0.01451423 0.10307387 0.08246228 0.02803295 0.43821017 0.30243390 0.24005419 0.26813621 0.29718857 0.18587040 0.55191316 0.15537760 0.26797347 0.10732306 0.15714734 0.27586708 0.41471121 0.41913392 0.48887360 0.26761363 0.36019038 0.43522786 0.59438426 0.46614567 0.30822031 0.18381354 0.44940489 0.37423092 0.48038283 0.22367893 0.43480424 0.19412854 0.20018702 0.40736151 0.51290577 0.26830347 0.06955468 0.35602196 0.15246939 0.06744523 0.63796502 0.01497702 0.14399564 0.33585402 0.89780505 0.22849155 0.65867820 0.05175209 0.51963281 0.10943708 0.07186350 0.52638876 0.43099467 0.30928678 0.74145338 0.26795975 0.37976048 0.68795512 0.56481286 0.16676577 0.76191478 0.10638160 0.14500876 0.77758707 0.41185274 0.42271831 0.99154491 0.26802731 0.37811945 0.94522840 0.59102941 0.47756339 0.80870019 0.18532114 0.44080460 0.86953862 0.48336554 0.23448459 0.93427995 0.19189920 0.18812226 0.86188490 0.51934708 0.27804730 0.57666742 0.35814944 0.02969365 0.64160521 0.32671336 0.91553491 0.53332942 0.67973226 0.55893686 0.98711291 0.10424256 0.57651418 0.07956013 0.44122910 0.81840223 0.19421608 0.25621810 0.78600386 0.20052695 0.55622792 0.65146383 0.23612584 0.10800568 0.65978103 0.32399291 0.40994036 0.88004905 0.44419006 0.28328738 0.92613652 0.42631245 0.58573715 0.97608816 0.32862369 0.18562416 0.94742758 0.32579712 0.48685453 0.71723712 0.40461336 0.19427826 0.70723533 0.43463950 0.51429666 0.75977405 0.09680554 0.35955799 0.66763936 0.09963152 0.65045087 0.50923003 0.18526082 0.33765173 0.39362637 0.15309839 0.66146303 0.55516927 0.48830596 0.10544985 0.58883809 0.57833057 0.43779900 0.82712694 0.69499472 0.25115915 0.84252827 0.71678532 0.58489599 0.65557972 0.73517352 0.10724183 0.64941275 0.83002850 0.41066154 0.89053743 0.94391780 0.28130381 0.88714860 0.97743375 0.59372033 0.98607591 0.83392582 0.18259678 0.93762357 0.82790525 0.48573831 0.72774402 0.90884265 0.19136394 0.69443207 0.90511322 0.51897564 0.77718976 0.62133064 0.35950764 0.66691428 0.58197931 0.64705366 0.52115536 0.68075125 0.33394709 0.41574741 0.58999655 0.67898565 0.57101332 0.34673716 0.68935454 0.53883789 0.26116224 0.57972928 0.82679890 0.77603370 0.69800963 0.12081945 0.36734267 0.67454311 0.17129256 0.64148670 0.63023517 0.61232011 0.54774852 0.75990983 0.35714516 0.69795437 0.79754494 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 0.61507505 0.22300090 0.55725606 0.08218402 0.01082001 0.61979243 0.76590493 0.85440119 0.69401645 0.15072638 0.27161384 0.67680244 0.13092696 0.60896885 0.66582040 0.70803479 0.54015227 0.77279978 0.44946045 0.64681053 0.80406972 0.33124636 0.70139790 0.75861911 position of ions in cartesian coordinates (Angst): 1.25824390 1.24101145 9.03690520 3.65212271 1.18155697 7.18929855 2.95003549 0.85484094 14.25867736 0.98909808 3.84706621 3.50001878 0.92084730 3.69558198 10.83032666 3.43530496 3.58730213 5.34970885 3.37096916 3.35511954 12.55907180 1.26609109 6.12412855 8.94221356 3.70954443 6.05660032 7.17783093 3.19919902 5.73960580 14.46421918 1.11661868 8.70475278 3.42755720 0.87078206 8.50958895 10.85367797 3.51473510 8.46826836 5.34655408 3.38179023 8.17165136 12.63145584 6.09868896 1.66133669 9.05363092 8.48283992 0.93745961 7.21388894 7.93832790 1.17777452 14.44951362 5.82458611 3.56937560 3.47335949 5.85725940 4.11193368 10.79327251 8.26296294 3.36034025 5.36980277 8.18584113 3.43274113 12.55457744 6.17058937 6.58831658 9.01652147 8.54517872 5.86532575 7.14065542 7.95824500 6.38000446 15.22460881 5.89578386 8.44665731 3.45139346 5.76001294 8.98596664 10.84576152 8.36135709 8.25931292 5.29831063 8.21287363 8.32845121 12.75549791 9.40285272 3.75614001 15.25899385 5.29639651 2.11685481 15.17788511 5.48872746 5.02465471 16.25383294 0.70692810 0.14143130 2.41478164 0.80353884 0.27316204 10.26624764 2.94701270 2.33916484 6.28180932 2.89590053 1.81118066 12.93004490 1.51404906 2.61121924 2.51433031 1.53129397 2.68813710 9.71572152 4.08417504 4.76374080 6.26956649 3.50981032 4.24099954 13.92504424 4.54227258 3.00339733 4.30632479 4.37914506 3.64662584 11.25425522 2.17959907 4.23687165 4.54798131 1.95068638 3.96946091 12.01619225 2.61443487 0.67776306 8.34076855 1.48571053 0.65720790 14.94604034 0.14594088 1.40313959 7.86828051 8.74849970 2.22649478 15.43130209 0.50428893 5.06346838 2.56385689 0.70026094 5.12930052 10.09720521 3.01378936 7.22495900 6.27767528 3.70050764 6.70365483 13.23225494 1.62501903 7.42434143 2.49227408 1.41301176 7.57705724 9.64875420 4.11910248 9.66193090 6.27925805 3.68451692 9.21060800 13.84644789 4.65353049 7.88023344 4.34164437 4.29534108 8.47306257 11.32413319 2.28489288 9.10392280 4.49575305 1.83312350 8.39848227 12.16709720 2.70938187 5.61923187 8.39061047 0.28934443 6.25200648 7.65413605 8.92126513 5.19693253 15.92454987 5.44645962 9.61874407 2.44216134 5.61773865 0.77525937 10.33697416 7.97477322 1.89250363 6.00259566 7.65907313 1.95399877 13.03112972 6.34807203 2.30088575 2.53032251 6.42911749 3.15709059 9.60395157 8.57547956 4.32833009 6.63676609 9.02457061 4.15412493 13.72246251 9.51131538 3.20221439 4.34874342 9.23203752 3.17467139 11.40587214 6.98898801 3.94268206 4.55148891 6.89152737 4.23526637 12.04877758 7.40348147 0.94330416 8.42360953 6.50569157 0.97084141 15.23855484 4.96210037 1.80524071 7.91039668 3.83562131 1.49183970 15.49654420 5.40974702 4.75820953 2.47044534 5.73782678 5.63543814 10.25661488 8.05978958 6.77225095 5.88407620 8.20986507 6.98458553 13.70275609 6.38817858 7.16376603 2.51242728 6.32808565 8.08806331 9.62084715 8.67768169 9.19783710 6.59029564 8.64465985 9.52442724 13.90948990 9.60863921 8.12604005 4.27781893 9.13650411 8.06737369 11.37972169 7.09137061 8.85605361 4.48321315 6.76676831 8.81971285 12.15839522 7.57318572 6.05444458 8.42242995 6.49862616 5.67099263 15.15896609 5.07830460 6.63345802 7.82360556 4.05117580 5.74911518 15.90705853 5.56413651 3.37871784 16.14997757 5.25060883 2.54484844 13.58171206 8.05659306 7.56192070 16.35274625 1.17730338 3.57950453 15.80298013 1.66912952 6.25085168 14.76494789 5.96664309 5.33743686 17.80292433 3.48013673 6.80109073 18.68462764 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 5.99348811 2.17299213 13.05521665 0.80082739 0.10543364 14.52029872 7.46322273 8.32555860 16.25919531 1.46872608 2.64669217 15.85591099 1.27579419 5.93398734 15.59862727 6.89931756 5.26341657 18.10490595 4.37968645 6.30272878 18.83748810 3.22777053 6.83464558 17.77268575 -------------------------------------------------------------------------------------------------------- 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 426140. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12074. 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 1346 Maximum index for augmentation-charges 1363 (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) : 0.4228605E+04 (-0.2386090E+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 = 45842.09384306 -Hartree energ DENC = -75950.73328405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.58071352 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01752740 eigenvalues EBANDS = -1935.37896977 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.60469177 eV energy without entropy = 4228.62221917 energy(sigma->0) = 4228.61053424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4659416E+04 (-0.4556100E+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 = 45842.09384306 -Hartree energ DENC = -75950.73328405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.58071352 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01401691 eigenvalues EBANDS = -6594.82616377 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.81095793 eV energy without entropy = -430.82497484 energy(sigma->0) = -430.81563023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5125008E+03 (-0.5102978E+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 = 45842.09384306 -Hartree energ DENC = -75950.73328405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.58071352 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01162614 eigenvalues EBANDS = -7107.32453932 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.31172425 eV energy without entropy = -943.32335039 energy(sigma->0) = -943.31559963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.1221002E+02 (-0.1216494E+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 = 45842.09384306 -Hartree energ DENC = -75950.73328405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.58071352 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01161727 eigenvalues EBANDS = -7119.53455417 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.52174796 eV energy without entropy = -955.53336524 energy(sigma->0) = -955.52562039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4023527E+00 (-0.4018124E+00) number of electron 559.9999715 magnetization augmentation part 51.8908621 magnetization Broyden mixing: rms(total) = 0.81239E+01 rms(broyden)= 0.81183E+01 rms(prec ) = 0.84358E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.09384306 -Hartree energ DENC = -75950.73328405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.58071352 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01161628 eigenvalues EBANDS = -7119.93690586 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.92410065 eV energy without entropy = -955.93571693 energy(sigma->0) = -955.92797274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1081437E+03 (-0.4716746E+02) number of electron 559.9999767 magnetization augmentation part 42.2411265 magnetization Broyden mixing: rms(total) = 0.37610E+01 rms(broyden)= 0.37587E+01 rms(prec ) = 0.37937E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1340 1.1340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.09384306 -Hartree energ DENC = -77257.29711376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.56976822 PAW double counting = 45902.06502209 -45505.44440547 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5765.49624607 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.78036513 eV energy without entropy = -847.79196095 energy(sigma->0) = -847.78423040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4589727E+00 (-0.1442066E+01) number of electron 559.9999769 magnetization augmentation part 41.5629979 magnetization Broyden mixing: rms(total) = 0.14626E+01 rms(broyden)= 0.14624E+01 rms(prec ) = 0.14907E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2791 1.2791 1.2791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.09384306 -Hartree energ DENC = -77465.54386348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.68047067 PAW double counting = 65525.56745550 -65128.61645513 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5568.23160985 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.32139240 eV energy without entropy = -847.33298824 energy(sigma->0) = -847.32525768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.3352248E+00 (-0.9715752E-01) number of electron 559.9999767 magnetization augmentation part 41.7784433 magnetization Broyden mixing: rms(total) = 0.59264E+00 rms(broyden)= 0.59262E+00 rms(prec ) = 0.60994E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5558 1.0857 1.0857 2.4959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.09384306 -Hartree energ DENC = -77563.07270161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.64524437 PAW double counting = 75572.36452062 -75175.46694782 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5474.27889308 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98616762 eV energy without entropy = -846.99776346 energy(sigma->0) = -846.99003290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) : 0.4452712E-01 (-0.4148070E-01) number of electron 559.9999767 magnetization augmentation part 41.7017101 magnetization Broyden mixing: rms(total) = 0.85655E-01 rms(broyden)= 0.85610E-01 rms(prec ) = 0.96291E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4947 2.5250 1.0342 1.0342 1.3854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.09384306 -Hartree energ DENC = -77687.71193408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.54484660 PAW double counting = 83386.47931044 -82990.16237918 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5354.91409417 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.94164050 eV energy without entropy = -846.95323634 energy(sigma->0) = -846.94550578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.6280890E-02 (-0.6684187E-02) number of electron 559.9999768 magnetization augmentation part 41.6613341 magnetization Broyden mixing: rms(total) = 0.59257E-01 rms(broyden)= 0.59230E-01 rms(prec ) = 0.67595E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3833 2.5579 1.6344 1.0197 1.0197 0.6849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.09384306 -Hartree energ DENC = -77711.11037152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.10394989 PAW double counting = 82992.38445042 -82596.03114110 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5332.11741898 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.94792139 eV energy without entropy = -846.95951723 energy(sigma->0) = -846.95178667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.2749078E-03 (-0.6380583E-03) number of electron 559.9999768 magnetization augmentation part 41.6739186 magnetization Broyden mixing: rms(total) = 0.32964E-01 rms(broyden)= 0.32961E-01 rms(prec ) = 0.42013E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4813 2.5068 2.2822 1.0278 1.0278 1.0216 1.0216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.09384306 -Hartree energ DENC = -77722.31134671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.21228974 PAW double counting = 82771.30386805 -82374.86937889 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5321.10568856 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.94764648 eV energy without entropy = -846.95924232 energy(sigma->0) = -846.95151176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1170968E-02 (-0.6963174E-03) number of electron 559.9999768 magnetization augmentation part 41.6743392 magnetization Broyden mixing: rms(total) = 0.11545E-01 rms(broyden)= 0.11533E-01 rms(prec ) = 0.20750E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5076 2.9585 2.5187 1.1495 1.1495 0.9159 0.9306 0.9306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.09384306 -Hartree energ DENC = -77740.06839503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.35869724 PAW double counting = 82435.59213053 -82039.08849840 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5303.56536169 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.94881745 eV energy without entropy = -846.96041329 energy(sigma->0) = -846.95268273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.3108796E-02 (-0.4327779E-03) number of electron 559.9999768 magnetization augmentation part 41.6792127 magnetization Broyden mixing: rms(total) = 0.13319E-01 rms(broyden)= 0.13313E-01 rms(prec ) = 0.17532E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5027 3.1250 2.5408 1.1409 1.1409 1.1529 1.1529 0.8842 0.8842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.09384306 -Hartree energ DENC = -77752.83410918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.43024250 PAW double counting = 82344.67075965 -81948.12209291 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5290.91933619 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.95192624 eV energy without entropy = -846.96352208 energy(sigma->0) = -846.95579152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.3828853E-02 (-0.2630688E-03) number of electron 559.9999768 magnetization augmentation part 41.6779971 magnetization Broyden mixing: rms(total) = 0.92512E-02 rms(broyden)= 0.92432E-02 rms(prec ) = 0.12196E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6140 3.5083 2.3766 2.3766 1.1439 1.1439 0.9125 1.0287 1.0179 1.0179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.09384306 -Hartree energ DENC = -77760.36238262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.45863267 PAW double counting = 82392.84608865 -81996.29920426 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5283.42149944 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.95575510 eV energy without entropy = -846.96735094 energy(sigma->0) = -846.95962038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.5022764E-02 (-0.1279758E-03) number of electron 559.9999768 magnetization augmentation part 41.6762970 magnetization Broyden mixing: rms(total) = 0.38305E-02 rms(broyden)= 0.38242E-02 rms(prec ) = 0.54531E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7232 4.8997 2.7737 2.4863 1.0858 1.0858 1.0889 1.0889 0.9233 0.9233 0.8769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.09384306 -Hartree energ DENC = -77769.54398669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.49229654 PAW double counting = 82495.47471963 -82098.93511116 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.27130607 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.96077786 eV energy without entropy = -846.97237370 energy(sigma->0) = -846.96464314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.2045434E-02 (-0.4122648E-04) number of electron 559.9999768 magnetization augmentation part 41.6750051 magnetization Broyden mixing: rms(total) = 0.37382E-02 rms(broyden)= 0.37369E-02 rms(prec ) = 0.43783E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7003 5.3014 2.8111 2.4715 0.9975 0.9975 1.1388 1.1388 1.0191 1.0191 0.8496 0.9593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.09384306 -Hartree energ DENC = -77773.49966699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.49776600 PAW double counting = 82503.89555161 -82107.35979684 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5270.31928697 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.96282330 eV energy without entropy = -846.97441914 energy(sigma->0) = -846.96668858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.9248050E-03 (-0.1726777E-04) number of electron 559.9999768 magnetization augmentation part 41.6751556 magnetization Broyden mixing: rms(total) = 0.24260E-02 rms(broyden)= 0.24245E-02 rms(prec ) = 0.29181E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7263 5.6696 2.8025 2.4660 1.3667 1.3667 1.1786 1.0531 1.0531 0.8897 0.8897 0.9900 0.9900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.09384306 -Hartree energ DENC = -77774.40420530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.49318866 PAW double counting = 82489.92008235 -82093.38482155 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5269.41060216 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.96374810 eV energy without entropy = -846.97534394 energy(sigma->0) = -846.96761338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2337 total energy-change (2. order) :-0.7533770E-03 (-0.2748408E-05) number of electron 559.9999768 magnetization augmentation part 41.6754088 magnetization Broyden mixing: rms(total) = 0.12808E-02 rms(broyden)= 0.12805E-02 rms(prec ) = 0.16688E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8637 6.9004 3.2215 2.5149 2.4361 0.9542 0.9542 1.1706 1.1706 0.9951 0.9951 1.0271 1.0271 0.8613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.09384306 -Hartree energ DENC = -77775.13577922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.48984812 PAW double counting = 82479.58289264 -82083.04819585 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5268.67587705 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.96450148 eV energy without entropy = -846.97609732 energy(sigma->0) = -846.96836676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2634 total energy-change (2. order) :-0.5535454E-03 (-0.3608866E-05) number of electron 559.9999768 magnetization augmentation part 41.6757350 magnetization Broyden mixing: rms(total) = 0.77825E-03 rms(broyden)= 0.77774E-03 rms(prec ) = 0.92942E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8629 7.0767 3.3637 2.6051 2.4617 1.3056 1.3056 0.9841 0.9841 1.0339 1.0339 0.8781 0.8781 1.0849 1.0849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.09384306 -Hartree energ DENC = -77775.81377717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.48646367 PAW double counting = 82472.78488970 -82076.25095743 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5267.99428370 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.96505502 eV energy without entropy = -846.97665086 energy(sigma->0) = -846.96892030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2715 total energy-change (2. order) :-0.1101133E-03 (-0.3501703E-05) number of electron 559.9999768 magnetization augmentation part 41.6755141 magnetization Broyden mixing: rms(total) = 0.67255E-03 rms(broyden)= 0.67129E-03 rms(prec ) = 0.74644E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8199 7.3467 3.5022 2.7705 2.4752 1.2615 1.2615 0.9877 0.9877 1.1174 1.1174 0.9012 0.8645 0.8645 0.9200 0.9200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.09384306 -Hartree energ DENC = -77775.95629035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.48958069 PAW double counting = 82473.72660750 -82077.19235342 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5267.85531945 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.96516514 eV energy without entropy = -846.97676098 energy(sigma->0) = -846.96903042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.2933093E-04 (-0.4336298E-06) number of electron 559.9999768 magnetization augmentation part 41.6756651 magnetization Broyden mixing: rms(total) = 0.58129E-03 rms(broyden)= 0.58124E-03 rms(prec ) = 0.62856E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7937 7.3241 3.6142 2.7869 2.4614 1.3567 1.3567 1.2354 1.0468 1.0468 0.8570 0.9174 0.9174 0.9809 0.9809 0.9081 0.9081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.09384306 -Hartree energ DENC = -77775.99894751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.48898643 PAW double counting = 82472.84667913 -82076.31154871 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5267.81297370 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.96519447 eV energy without entropy = -846.97679031 energy(sigma->0) = -846.96905975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1697978E-04 (-0.1755284E-06) number of electron 559.9999768 magnetization augmentation part 41.6756727 magnetization Broyden mixing: rms(total) = 0.32715E-03 rms(broyden)= 0.32707E-03 rms(prec ) = 0.36415E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8983 7.9043 4.5780 2.9137 2.4897 2.0519 1.2977 1.2977 1.0739 1.0085 1.0085 0.9641 0.8786 0.8786 1.0053 1.0053 0.9580 0.9580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.09384306 -Hartree energ DENC = -77776.02575160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.48961064 PAW double counting = 82474.24932959 -82077.71385304 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5267.78715693 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.96521145 eV energy without entropy = -846.97680729 energy(sigma->0) = -846.96907673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1217653E-04 (-0.1719458E-06) number of electron 559.9999768 magnetization augmentation part 41.6756595 magnetization Broyden mixing: rms(total) = 0.14205E-03 rms(broyden)= 0.14190E-03 rms(prec ) = 0.16402E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8863 7.9883 4.7058 2.9010 2.4713 2.3101 1.3215 1.3215 1.0255 1.0255 0.9874 0.9874 1.0628 1.0628 1.0895 1.0683 0.8493 0.8879 0.8879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.09384306 -Hartree energ DENC = -77776.09525086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.49026751 PAW double counting = 82475.11100397 -82078.57514730 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5267.71870685 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.96522362 eV energy without entropy = -846.97681946 energy(sigma->0) = -846.96908890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.2457338E-05 (-0.7725637E-07) number of electron 559.9999768 magnetization augmentation part 41.6756595 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.09384306 -Hartree energ DENC = -77776.11885703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.49054357 PAW double counting = 82475.65138452 -82079.11560820 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5267.69529883 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.96522608 eV energy without entropy = -846.97682192 energy(sigma->0) = -846.96909136 -------------------------------------------------------------------------------------------------------- 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 -90.2918 2 -90.2918 3 -90.2364 4 -89.9520 5 -90.0392 6 -90.2161 7 -90.4089 8 -90.1653 9 -90.2324 10 -90.2948 11 -89.9230 12 -90.4162 13 -90.2031 14 -90.3513 15 -90.4470 16 -90.2721 17 -91.1554 18 -89.9692 19 -90.3827 20 -90.1873 21 -90.4478 22 -90.2318 23 -90.1630 24 -90.5963 25 -89.9468 26 -90.5726 27 -90.1809 28 -91.1878 29 -90.7442 30 -90.6415 31 -90.5333 32 -75.4391 33 -76.2920 34 -76.1448 35 -75.9940 36 -76.4551 37 -76.1047 38 -76.1366 39 -75.9725 40 -76.0591 41 -76.2185 42 -76.0662 43 -75.6957 44 -76.1850 45 -76.2844 46 -76.1841 47 -76.7070 48 -75.4692 49 -75.9476 50 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0.704E-04 0.603E-04 0.400E+02 -.246E+02 -.516E+02 -.424E+02 0.247E+02 0.416E+02 0.273E+01 -.508E+00 0.867E+01 -.552E-04 0.605E-04 0.201E-03 ----------------------------------------------------------------------------------------------- -.136E+03 -.216E+02 0.985E+02 0.121E-12 0.817E-13 0.824E-12 0.136E+03 0.216E+02 -.985E+02 -.105E-02 0.372E-03 0.235E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.25824 1.24101 9.03691 0.006751 0.079411 0.084939 3.65212 1.18156 7.18930 -0.085644 -0.052817 -0.073031 2.95004 0.85484 14.25868 -0.038653 0.015200 0.044561 0.98910 3.84707 3.50002 -0.007081 -0.018566 -0.026210 0.92085 3.69558 10.83033 -0.103317 0.518683 -0.623765 3.43530 3.58730 5.34971 -0.010913 0.011901 -0.076513 3.37097 3.35512 12.55907 0.008457 -0.104340 -0.141630 1.26609 6.12413 8.94221 -0.115752 -0.243733 0.242371 3.70954 6.05660 7.17783 -0.031368 0.002429 0.043509 3.19920 5.73961 14.46422 0.182420 -0.005057 0.220664 1.11662 8.70475 3.42756 0.000426 -0.008115 -0.034286 0.87078 8.50959 10.85368 0.319191 -0.165042 -0.082403 3.51474 8.46827 5.34655 -0.020185 -0.030741 -0.085854 3.38179 8.17165 12.63146 -0.010209 0.088120 -0.052552 6.09869 1.66134 9.05363 0.037307 -0.036066 -0.223461 8.48284 0.93746 7.21389 0.071661 -0.034170 -0.106208 7.93833 1.17777 14.44951 -0.008060 0.024711 0.040553 5.82459 3.56938 3.47336 0.044360 -0.009158 -0.005639 5.85726 4.11193 10.79327 -0.262906 0.843205 -0.176707 8.26296 3.36034 5.36980 0.009611 0.065936 -0.080588 8.18584 3.43274 12.55458 0.013502 -0.008604 -0.012629 6.17059 6.58832 9.01652 -0.059295 -0.079315 0.109856 8.54518 5.86533 7.14066 0.073653 0.015652 0.021248 7.95824 6.38000 15.22461 0.067149 -0.012122 0.069769 5.89578 8.44666 3.45139 0.049476 -0.007453 0.011100 5.76001 8.98597 10.84576 0.384646 -0.651429 0.557272 8.36136 8.25931 5.29831 0.011541 0.003530 -0.099661 8.21287 8.32845 12.75550 0.021106 0.014983 -0.007094 9.40285 3.75614 15.25899 -0.053069 0.007124 0.012863 5.29640 2.11685 15.17789 0.029159 -0.107342 -0.031362 5.48873 5.02465 16.25383 0.209817 -0.052832 0.463234 0.70693 0.14143 2.41478 -0.016951 -0.014433 0.019620 0.80354 0.27316 10.26625 -0.113366 0.001632 -0.056161 2.94701 2.33916 6.28181 0.005545 0.009917 0.032115 2.89590 1.81118 12.93004 0.018367 -0.000884 -0.030957 1.51405 2.61122 2.51433 0.001181 0.036996 0.008847 1.53129 2.68814 9.71572 -0.026601 -0.176138 -0.072120 4.08418 4.76374 6.26957 0.020775 -0.070138 -0.009911 3.50981 4.24100 13.92504 0.005227 0.157246 0.171494 4.54227 3.00340 4.30632 0.034821 -0.020025 0.007313 4.37915 3.64663 11.25426 -0.511057 -0.686065 1.174023 2.17960 4.23687 4.54798 -0.039737 0.020406 0.016628 1.95069 3.96946 12.01619 0.035234 0.001370 0.035549 2.61443 0.67776 8.34077 0.031476 -0.005571 -0.019055 1.48571 0.65721 14.94604 0.011484 0.013476 -0.003338 0.14594 1.40314 7.86828 -0.039643 0.026679 -0.029049 8.74850 2.22649 15.43130 -0.006550 0.011021 -0.014580 0.50429 5.06347 2.56386 -0.008846 -0.015999 0.020189 0.70026 5.12930 10.09721 -0.302239 0.190489 -0.510300 3.01379 7.22496 6.27768 -0.012790 0.052735 -0.011523 3.70051 6.70365 13.23225 0.021622 -0.142829 0.221566 1.62502 7.42434 2.49227 0.004240 0.005269 0.020932 1.41301 7.57706 9.64875 -0.033021 0.135492 0.039850 4.11910 9.66193 6.27926 0.020928 -0.026018 0.021587 3.68452 9.21061 13.84645 0.015800 -0.028991 -0.020744 4.65353 7.88023 4.34164 0.017671 0.004313 0.027528 4.29534 8.47306 11.32413 0.146222 -0.027358 -0.019533 2.28489 9.10392 4.49575 -0.013718 0.025656 0.030814 1.83312 8.39848 12.16710 0.040980 -0.015360 0.034389 2.70938 5.61923 8.39061 0.071704 0.020896 -0.075463 0.28934 6.25201 7.65414 -0.017923 0.066883 -0.085719 8.92127 5.19693 15.92455 0.037598 -0.020575 0.042802 5.44646 9.61874 2.44216 0.012037 -0.010444 0.010916 5.61774 0.77526 10.33697 0.067764 -0.054502 0.255681 7.97477 1.89250 6.00260 -0.026579 0.026315 0.036887 7.65907 1.95400 13.03113 0.004477 0.013033 -0.023089 6.34807 2.30089 2.53032 -0.009365 0.025838 0.004298 6.42912 3.15709 9.60395 0.085472 -0.054851 0.195358 8.57548 4.32833 6.63677 -0.011229 -0.088862 -0.036206 9.02457 4.15412 13.72246 0.016543 0.008143 -0.023938 9.51132 3.20221 4.34874 0.054624 -0.031414 -0.000152 9.23204 3.17467 11.40587 1.078692 -0.335068 -1.730394 6.98899 3.94268 4.55149 -0.047271 0.013661 0.010179 6.89153 4.23527 12.04878 0.018420 0.010749 0.000301 7.40348 0.94330 8.42361 -0.097276 0.024788 0.081713 6.50569 0.97084 15.23855 0.030114 -0.048850 -0.024946 4.96210 1.80524 7.91040 0.075365 0.017449 0.091403 3.83562 1.49184 15.49654 -0.109183 -0.072322 -0.035222 5.40975 4.75821 2.47045 -0.008465 -0.000209 -0.012498 5.73783 5.63544 10.25661 -0.189375 0.059449 -0.328341 8.05979 6.77225 5.88408 -0.032934 0.042693 0.003949 8.20987 6.98459 13.70276 0.041857 0.040830 -0.076524 6.38818 7.16377 2.51243 0.009153 0.016170 0.010171 6.32809 8.08806 9.62085 -0.017349 0.125321 -0.051250 8.67768 9.19784 6.59030 0.011772 -0.024270 0.017155 8.64466 9.52443 13.90949 0.005853 -0.009587 -0.016268 9.60864 8.12604 4.27782 0.062870 -0.026123 0.019201 9.13650 8.06737 11.37972 -0.711208 0.429919 1.655593 7.09137 8.85605 4.48321 -0.053615 0.036991 -0.001780 6.76677 8.81971 12.15840 0.004167 -0.004770 0.002122 7.57319 6.05444 8.42243 -0.023245 -0.005624 -0.004630 6.49863 5.67099 15.15897 0.010751 0.024437 -0.399560 5.07830 6.63346 7.82361 0.010020 0.021943 -0.046081 4.05118 5.74912 15.90706 -0.035291 -0.192361 -0.146334 5.56414 3.37872 16.14998 -0.081171 0.218847 -0.110244 5.25061 2.54485 13.58171 -0.018216 0.005442 -0.105610 8.05659 7.56192 16.35275 0.020165 0.013775 -0.004380 1.17730 3.57950 15.80298 0.053712 -0.003771 0.004188 1.66913 6.25085 14.76495 0.372053 -0.080135 0.108547 5.96664 5.33744 17.80292 -0.104371 0.234578 0.077109 3.48014 6.80109 18.68463 1.904587 -0.789557 2.601107 1.01464 1.08523 2.51103 0.002876 -0.016370 -0.012804 1.95568 2.89529 1.69761 0.007071 -0.015421 -0.004059 0.94436 5.95778 2.56480 0.010388 0.011970 -0.010839 2.05618 7.67303 1.65822 -0.000509 -0.015385 0.002700 5.78160 0.81113 2.52924 0.002271 -0.015113 -0.026881 6.72430 2.56641 1.67514 0.000552 -0.012086 0.005014 5.78424 5.68039 2.53562 0.012996 0.019525 -0.009330 6.77779 7.41649 1.65929 0.004593 -0.017707 0.006884 5.99349 2.17299 13.05522 0.018445 0.002428 -0.023516 0.80083 0.10543 14.52030 -0.011620 -0.000442 -0.000553 7.46322 8.32556 16.25920 0.007029 0.009706 0.022330 1.46873 2.64669 15.85591 0.009085 -0.000463 0.008944 1.27579 5.93399 15.59863 -0.017785 0.015618 0.028785 6.89932 5.26342 18.10491 -0.628214 0.017278 -0.447279 4.37969 6.30273 18.83749 -2.250982 1.185449 -1.159673 3.22777 6.83465 17.77269 0.327266 -0.340711 -1.337293 ----------------------------------------------------------------------------------- total drift: 0.084799 0.010967 -0.001088 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.9652260812 eV energy without entropy= -846.9768219220 energy(sigma->0) = -846.96909136 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.983 0.500 2.114 4 0.627 0.982 0.503 2.113 5 0.624 0.998 0.531 2.153 6 0.619 0.975 0.509 2.103 7 0.605 0.925 0.473 2.002 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.621 0.956 0.478 2.055 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.516 2.118 13 0.619 0.975 0.508 2.102 14 0.623 0.985 0.516 2.123 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 2.049 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 0.947 0.472 2.039 25 0.629 0.982 0.500 2.112 26 0.616 0.966 0.502 2.084 27 0.617 0.981 0.518 2.116 28 0.601 0.898 0.438 1.937 29 0.624 0.960 0.478 2.062 30 0.628 0.978 0.495 2.101 31 0.619 0.956 0.482 2.057 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.237 2.977 0.006 4.219 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 3.002 0.006 4.244 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.238 3.007 0.006 4.251 44 1.235 2.991 0.006 4.232 45 1.239 2.970 0.010 4.219 46 1.230 3.005 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 1.235 2.988 0.006 4.229 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.234 56 1.235 2.991 0.006 4.231 57 1.233 2.999 0.005 4.237 58 1.234 2.992 0.005 4.231 59 1.233 2.994 0.005 4.232 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.240 2.953 0.006 4.199 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 1.237 2.997 0.006 4.240 75 1.232 3.005 0.005 4.242 76 1.240 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 2.974 0.005 4.208 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.233 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.204 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.238 2.994 0.006 4.239 93 1.231 3.007 0.005 4.242 94 1.238 2.958 0.006 4.202 95 1.234 2.986 0.005 4.225 96 1.244 2.987 0.010 4.240 97 1.244 2.955 0.011 4.209 98 1.245 2.960 0.011 4.215 99 1.246 2.953 0.011 4.209 100 1.234 2.962 0.009 4.205 101 1.242 2.930 0.013 4.186 102 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 0.153 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 0.147 0.005 0.000 0.153 116 0.136 0.004 0.000 0.140 117 0.163 0.007 0.000 0.170 -------------------------------------------------- tot 108.10 239.29 16.11 363.50 total amount of memory used by VASP MPI-rank0 426140. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12074. 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): 1064.149 User time (sec): 869.917 System time (sec): 194.233 Elapsed time (sec): 1066.308 Maximum memory used (kb): 943332. Average memory used (kb): N/A Minor page faults: 301763 Major page faults: 0 Voluntary context switches: 24057