vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 22:58:30 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.126 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.372 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.300 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65 4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.092 0.381 0.462- 43 1.59 37 1.62 49 1.63 72 1.63 6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.343 0.345 0.536- 39 1.64 43 1.64 35 1.66 41 1.67 8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.337 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.66 11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.64 13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.346 0.837 0.539- 51 1.62 57 1.62 55 1.62 59 1.64 15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.813 0.124 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.598 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.838 0.355 0.536- 72 1.58 74 1.60 70 1.61 66 1.64 22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.821 0.656 0.650- 92 1.62 97 1.64 82 1.66 62 1.69 25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.67 27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.841 0.858 0.545- 90 1.64 82 1.64 88 1.68 86 1.72 29 0.966 0.388 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.540 0.215 0.648- 95 1.61 78 1.62 96 1.65 76 1.67 31 0.574 0.510 0.695- 95 1.63 92 1.64 94 1.65 100 1.65 32 0.070 0.016 0.103- 102 1.00 11 1.61 33 0.080 0.030 0.438- 12 1.62 1 1.63 34 0.300 0.242 0.268- 2 1.63 6 1.63 35 0.299 0.185 0.551- 3 1.64 7 1.66 36 0.153 0.270 0.108- 103 0.97 4 1.67 37 0.154 0.277 0.415- 1 1.62 5 1.62 38 0.416 0.490 0.268- 9 1.62 6 1.63 39 0.357 0.436 0.595- 10 1.62 7 1.64 40 0.463 0.310 0.184- 6 1.63 18 1.63 41 0.447 0.376 0.481- 19 1.62 7 1.67 42 0.221 0.436 0.194- 6 1.63 4 1.63 43 0.197 0.407 0.513- 5 1.59 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.148 0.071 0.636- 111 0.98 3 1.63 46 0.012 0.146 0.336- 16 1.62 1 1.62 47 0.895 0.233 0.659- 17 1.65 29 1.67 48 0.049 0.521 0.110- 104 1.00 4 1.61 49 0.069 0.528 0.431- 5 1.63 8 1.63 50 0.307 0.743 0.268- 9 1.63 13 1.63 51 0.386 0.688 0.566- 14 1.62 10 1.64 52 0.164 0.763 0.107- 105 0.97 11 1.67 53 0.142 0.779 0.412- 12 1.62 8 1.62 54 0.420 0.993 0.268- 2 1.63 13 1.63 55 0.374 0.944 0.591- 3 1.62 14 1.62 56 0.475 0.810 0.186- 13 1.63 25 1.63 57 0.438 0.871 0.484- 14 1.62 26 1.62 58 0.232 0.936 0.192- 13 1.62 11 1.63 59 0.186 0.858 0.519- 14 1.64 12 1.64 60 0.275 0.578 0.358- 8 1.63 9 1.63 61 0.027 0.643 0.327- 23 1.62 8 1.62 62 0.926 0.538 0.680- 29 1.66 24 1.69 63 0.556 0.989 0.104- 106 1.00 25 1.61 64 0.574 0.081 0.441- 26 1.62 15 1.63 65 0.816 0.196 0.256- 16 1.62 20 1.62 66 0.784 0.203 0.557- 17 1.64 21 1.64 67 0.649 0.238 0.108- 107 0.97 18 1.67 68 0.657 0.326 0.410- 15 1.63 19 1.63 69 0.877 0.446 0.283- 23 1.62 20 1.62 70 0.924 0.430 0.586- 21 1.61 29 1.63 71 0.973 0.330 0.186- 20 1.62 4 1.62 72 0.945 0.327 0.487- 21 1.58 5 1.63 73 0.714 0.406 0.194- 20 1.62 18 1.63 74 0.705 0.437 0.514- 21 1.60 19 1.63 75 0.757 0.098 0.360- 15 1.62 16 1.62 76 0.667 0.099 0.651- 17 1.65 30 1.67 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.391 0.149 0.661- 30 1.62 3 1.65 79 0.552 0.490 0.106- 108 1.00 18 1.61 80 0.586 0.580 0.438- 19 1.62 22 1.62 81 0.824 0.697 0.251- 23 1.62 27 1.63 82 0.843 0.720 0.585- 28 1.64 24 1.66 83 0.653 0.737 0.107- 109 0.97 25 1.66 84 0.647 0.832 0.411- 26 1.62 22 1.62 85 0.888 0.945 0.282- 16 1.62 27 1.63 86 0.885 0.980 0.594- 17 1.66 28 1.72 87 0.983 0.835 0.183- 27 1.62 11 1.62 88 0.935 0.829 0.486- 12 1.63 28 1.68 89 0.725 0.910 0.192- 27 1.62 25 1.63 90 0.692 0.907 0.519- 28 1.64 26 1.67 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.677 0.573 0.646- 24 1.62 31 1.64 93 0.518 0.682 0.334- 22 1.62 9 1.62 94 0.431 0.589 0.678- 31 1.65 10 1.66 95 0.564 0.343 0.691- 30 1.61 31 1.63 96 0.538 0.264 0.581- 110 0.98 30 1.65 97 0.829 0.777 0.699- 112 0.97 24 1.64 98 0.123 0.366 0.672- 113 0.98 29 1.62 99 0.184 0.650 0.634- 114 0.97 10 1.63 100 0.644 0.538 0.758- 115 0.98 31 1.65 101 0.403 0.622 0.791- 116 0.97 117 0.98 102 0.101 0.113 0.107- 32 1.00 103 0.198 0.299 0.073- 36 0.97 104 0.094 0.613 0.110- 48 1.00 105 0.208 0.789 0.071- 52 0.97 106 0.591 0.085 0.108- 63 1.00 107 0.687 0.265 0.072- 67 0.97 108 0.591 0.585 0.108- 79 1.00 109 0.693 0.763 0.071- 83 0.97 110 0.615 0.225 0.559- 96 0.98 111 0.077 0.013 0.619- 45 0.98 112 0.771 0.857 0.695- 97 0.97 113 0.150 0.270 0.675- 98 0.98 114 0.134 0.610 0.666- 99 0.97 115 0.745 0.539 0.758- 100 0.98 116 0.500 0.630 0.799- 101 0.97 117 0.396 0.659 0.752- 101 0.98 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) 0.126375450 0.128919810 0.385945400 0.372044600 0.122818360 0.307081140 0.299863420 0.086996410 0.607837190 0.098754660 0.396363280 0.149605890 0.091750500 0.380817380 0.462496790 0.349793920 0.369705280 0.228559080 0.343458760 0.345174490 0.536313910 0.127180760 0.630044270 0.381903530 0.377937440 0.623114260 0.306591650 0.336561790 0.590316820 0.618708870 0.111841320 0.894877960 0.146512900 0.086612610 0.874849490 0.463493530 0.357945350 0.870609010 0.228424420 0.345615710 0.836850760 0.539312320 0.623120740 0.172055220 0.386659330 0.867791580 0.097768140 0.308130770 0.813022060 0.123839670 0.617353000 0.594991240 0.367865590 0.148467950 0.598344300 0.423545010 0.460915150 0.845226950 0.346413570 0.229416780 0.837604240 0.354747620 0.536149260 0.630499440 0.677681050 0.385075330 0.874189030 0.603484920 0.305004830 0.821081050 0.655819920 0.650066320 0.602297830 0.868391200 0.147530340 0.588364490 0.923737220 0.463155620 0.855324540 0.849165190 0.226365170 0.840917130 0.857706380 0.544739380 0.966405540 0.387558500 0.650925290 0.540289180 0.215296130 0.648417930 0.574239490 0.510318290 0.695064250 0.069797280 0.016076620 0.103283030 0.079711850 0.029595340 0.438419330 0.299683470 0.241616580 0.268345370 0.298676430 0.184986160 0.551007220 0.152627170 0.269535860 0.107532220 0.154396910 0.277429470 0.414920370 0.416383490 0.490435990 0.267822790 0.356609940 0.435889710 0.594806130 0.463395240 0.309782700 0.184022700 0.446654460 0.375793310 0.480591990 0.220928500 0.436366630 0.194337700 0.197036460 0.406928980 0.513424520 0.265553040 0.071117070 0.356231120 0.148281130 0.070633960 0.636300940 0.012226590 0.145558030 0.336063180 0.895169660 0.232683550 0.659014450 0.049001660 0.521195200 0.109646240 0.069113070 0.527951150 0.431203830 0.306536350 0.743015770 0.268168910 0.385838020 0.688246240 0.565524790 0.164015340 0.763477170 0.106590760 0.142258330 0.779149460 0.412061900 0.419967880 0.993107300 0.268236470 0.374227310 0.943883730 0.591099520 0.474812960 0.810262580 0.185530300 0.438054170 0.871101010 0.483574700 0.231734160 0.935842340 0.192108360 0.186234880 0.858177910 0.519373220 0.275296870 0.578229810 0.358358600 0.026943220 0.643167600 0.326922520 0.925641050 0.538034350 0.679904890 0.556186430 0.988675300 0.104451720 0.573763750 0.081122520 0.441438260 0.815651800 0.195778470 0.256427260 0.784358280 0.202661260 0.556608460 0.648713400 0.237688230 0.108214840 0.657030600 0.325555300 0.410149520 0.877298620 0.445752450 0.283496540 0.923577290 0.429612800 0.585923280 0.973337730 0.330186080 0.185833320 0.944677150 0.327359510 0.487063690 0.714486690 0.406175750 0.194487420 0.704788200 0.436725680 0.514428490 0.757023620 0.098367930 0.359767150 0.666648410 0.099474160 0.651091560 0.506479600 0.186823210 0.337860890 0.390617530 0.149349250 0.661247140 0.552418840 0.489868350 0.105659010 0.586087660 0.579892960 0.438008160 0.824376510 0.696557110 0.251368310 0.843470730 0.719995530 0.585284180 0.652829290 0.736735910 0.107450990 0.646662320 0.831590890 0.410870700 0.887787000 0.945480190 0.281512970 0.884779390 0.980141850 0.594158830 0.983325480 0.835488210 0.182805940 0.934873140 0.829467640 0.485947470 0.724993590 0.910405040 0.191573100 0.691968460 0.906722090 0.519293860 0.774439330 0.622893030 0.359716800 0.676678440 0.572995220 0.646218090 0.518404930 0.682313640 0.334156250 0.430609230 0.589098050 0.677810520 0.564290820 0.343118530 0.691032750 0.538277270 0.263986050 0.580750370 0.829193700 0.776901310 0.698532440 0.122864580 0.366123920 0.672460480 0.184324050 0.649583020 0.633841880 0.644471090 0.537975540 0.758288720 0.403070620 0.621656080 0.791171540 0.101375550 0.112933270 0.107391510 0.197948590 0.298688750 0.072670920 0.094163750 0.612972430 0.109686470 0.208262540 0.788998900 0.070989570 0.590580280 0.084804050 0.108168820 0.687323740 0.264937060 0.071711790 0.590850590 0.584506350 0.108440830 0.692812450 0.762671120 0.071035100 0.614673840 0.225034380 0.558511670 0.077493360 0.013218090 0.618883170 0.770856860 0.857316210 0.694958320 0.149668290 0.269520990 0.674528230 0.133534680 0.609914100 0.665590240 0.744645520 0.539438310 0.758089830 0.500491710 0.630356830 0.798837040 0.396063750 0.659049940 0.752448070 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) 0.12637545 0.12891981 0.38594540 0.37204460 0.12281836 0.30708114 0.29986342 0.08699641 0.60783719 0.09875466 0.39636328 0.14960589 0.09175050 0.38081738 0.46249679 0.34979392 0.36970528 0.22855908 0.34345876 0.34517449 0.53631391 0.12718076 0.63004427 0.38190353 0.37793744 0.62311426 0.30659165 0.33656179 0.59031682 0.61870887 0.11184132 0.89487796 0.14651290 0.08661261 0.87484949 0.46349353 0.35794535 0.87060901 0.22842442 0.34561571 0.83685076 0.53931232 0.62312074 0.17205522 0.38665933 0.86779158 0.09776814 0.30813077 0.81302206 0.12383967 0.61735300 0.59499124 0.36786559 0.14846795 0.59834430 0.42354501 0.46091515 0.84522695 0.34641357 0.22941678 0.83760424 0.35474762 0.53614926 0.63049944 0.67768105 0.38507533 0.87418903 0.60348492 0.30500483 0.82108105 0.65581992 0.65006632 0.60229783 0.86839120 0.14753034 0.58836449 0.92373722 0.46315562 0.85532454 0.84916519 0.22636517 0.84091713 0.85770638 0.54473938 0.96640554 0.38755850 0.65092529 0.54028918 0.21529613 0.64841793 0.57423949 0.51031829 0.69506425 0.06979728 0.01607662 0.10328303 0.07971185 0.02959534 0.43841933 0.29968347 0.24161658 0.26834537 0.29867643 0.18498616 0.55100722 0.15262717 0.26953586 0.10753222 0.15439691 0.27742947 0.41492037 0.41638349 0.49043599 0.26782279 0.35660994 0.43588971 0.59480613 0.46339524 0.30978270 0.18402270 0.44665446 0.37579331 0.48059199 0.22092850 0.43636663 0.19433770 0.19703646 0.40692898 0.51342452 0.26555304 0.07111707 0.35623112 0.14828113 0.07063396 0.63630094 0.01222659 0.14555803 0.33606318 0.89516966 0.23268355 0.65901445 0.04900166 0.52119520 0.10964624 0.06911307 0.52795115 0.43120383 0.30653635 0.74301577 0.26816891 0.38583802 0.68824624 0.56552479 0.16401534 0.76347717 0.10659076 0.14225833 0.77914946 0.41206190 0.41996788 0.99310730 0.26823647 0.37422731 0.94388373 0.59109952 0.47481296 0.81026258 0.18553030 0.43805417 0.87110101 0.48357470 0.23173416 0.93584234 0.19210836 0.18623488 0.85817791 0.51937322 0.27529687 0.57822981 0.35835860 0.02694322 0.64316760 0.32692252 0.92564105 0.53803435 0.67990489 0.55618643 0.98867530 0.10445172 0.57376375 0.08112252 0.44143826 0.81565180 0.19577847 0.25642726 0.78435828 0.20266126 0.55660846 0.64871340 0.23768823 0.10821484 0.65703060 0.32555530 0.41014952 0.87729862 0.44575245 0.28349654 0.92357729 0.42961280 0.58592328 0.97333773 0.33018608 0.18583332 0.94467715 0.32735951 0.48706369 0.71448669 0.40617575 0.19448742 0.70478820 0.43672568 0.51442849 0.75702362 0.09836793 0.35976715 0.66664841 0.09947416 0.65109156 0.50647960 0.18682321 0.33786089 0.39061753 0.14934925 0.66124714 0.55241884 0.48986835 0.10565901 0.58608766 0.57989296 0.43800816 0.82437651 0.69655711 0.25136831 0.84347073 0.71999553 0.58528418 0.65282929 0.73673591 0.10745099 0.64666232 0.83159089 0.41087070 0.88778700 0.94548019 0.28151297 0.88477939 0.98014185 0.59415883 0.98332548 0.83548821 0.18280594 0.93487314 0.82946764 0.48594747 0.72499359 0.91040504 0.19157310 0.69196846 0.90672209 0.51929386 0.77443933 0.62289303 0.35971680 0.67667844 0.57299522 0.64621809 0.51840493 0.68231364 0.33415625 0.43060923 0.58909805 0.67781052 0.56429082 0.34311853 0.69103275 0.53827727 0.26398605 0.58075037 0.82919370 0.77690131 0.69853244 0.12286458 0.36612392 0.67246048 0.18432405 0.64958302 0.63384188 0.64447109 0.53797554 0.75828872 0.40307062 0.62165608 0.79117154 0.10137555 0.11293327 0.10739151 0.19794859 0.29868875 0.07267092 0.09416375 0.61297243 0.10968647 0.20826254 0.78899890 0.07098957 0.59058028 0.08480405 0.10816882 0.68732374 0.26493706 0.07171179 0.59085059 0.58450635 0.10844083 0.69281245 0.76267112 0.07103510 0.61467384 0.22503438 0.55851167 0.07749336 0.01321809 0.61888317 0.77085686 0.85731621 0.69495832 0.14966829 0.26952099 0.67452823 0.13353468 0.60991410 0.66559024 0.74464552 0.53943831 0.75808983 0.50049171 0.63035683 0.79883704 0.39606375 0.65904994 0.75244807 position of ions in cartesian coordinates (Angst): 1.23144282 1.25623588 9.04180533 3.62532164 1.19678140 7.19419868 2.92196512 0.84772086 14.24021518 0.96229701 3.86229064 3.50491892 0.89404623 3.71080641 10.83522680 3.40850389 3.60252655 5.35460899 3.34677206 3.36349069 12.56459066 1.23929002 6.13935298 8.94711369 3.68274336 6.07182475 7.18273107 3.27956578 5.75223600 14.49491342 1.08981761 8.71997720 3.43245734 0.84398099 8.52481338 10.85857810 3.48793403 8.48349279 5.35145422 3.36779008 8.15454160 12.63483645 6.07188789 1.67656112 9.05853105 8.45603885 0.95268404 7.21878908 7.92234712 1.20673337 14.46314853 5.79778504 3.58460003 3.47825962 5.83045833 4.12715811 10.79817264 8.23616187 3.37556468 5.37470291 8.16188375 3.45677433 12.56073330 6.14378830 6.60354101 9.02142161 8.51837765 5.88055018 7.14555556 8.00087650 6.39051916 15.22954572 5.86898279 8.46188174 3.45629360 5.73321187 9.00119107 10.85066166 8.33455602 8.27453734 5.30321077 8.19416561 8.35776543 12.76197988 9.41696483 3.77649404 15.24966940 5.26475066 2.09791439 15.19092777 5.59557335 4.97270472 16.28374283 0.68012703 0.15665573 2.41968178 0.77673777 0.28838646 10.27114777 2.92021163 2.35438927 6.28670946 2.91039871 1.80256434 12.90882083 1.48724799 2.62644367 2.51923044 1.50449290 2.70336153 9.72062165 4.05737397 4.77896523 6.27446662 3.47492137 4.24744882 13.93492768 4.51547151 3.01862176 4.31122493 4.35234399 3.66185027 11.25915535 2.15279800 4.25209608 4.55288145 1.91998632 3.96524620 12.02834536 2.58763380 0.69298749 8.34566869 1.44489878 0.68827991 14.90705481 0.11913981 1.41836402 7.87318064 8.72281962 2.26734297 15.43917965 0.47748786 5.07869281 2.56875702 0.67345987 5.14452495 10.10210534 2.98698829 7.24018343 6.28257541 3.75972914 6.70649160 13.24893381 1.59821796 7.43956586 2.49717422 1.38621069 7.59228167 9.65365433 4.09230141 9.67715533 6.28415818 3.64659066 9.19750511 13.84809040 4.62672942 7.89545786 4.34654450 4.26854001 8.48828699 11.32903333 2.25809181 9.11914723 4.50065318 1.81473227 8.36236017 12.16770960 2.68258080 5.63445630 8.39551061 0.26254336 6.26723091 7.65903618 9.01974260 5.24277888 15.92859419 5.41965855 9.63396850 2.44706147 5.59093758 0.79048379 10.34187430 7.94797215 1.90772806 6.00749579 7.64303807 1.97479617 13.04004489 6.32127096 2.31611017 2.53522264 6.40231642 3.17231502 9.60885171 8.54867849 4.34355451 6.64166622 8.99963266 4.18628460 13.72682311 9.48451431 3.21743882 4.35364355 9.20523645 3.18989582 11.41077227 6.96218694 3.95790648 4.55638904 6.86768175 4.25559478 12.05186605 7.37668040 0.95852859 8.42850966 6.49603543 0.96930805 15.25356472 4.93529930 1.82046514 7.91529682 3.80630221 1.45530688 15.49148640 5.38294595 4.77343396 2.47534548 5.71102571 5.65066257 10.26151501 8.03298851 6.78747538 5.88897633 8.21904870 7.01586684 13.71185048 6.36137751 7.17899046 2.51732741 6.30128458 8.10328774 9.62574728 8.65088062 9.21306153 6.59519578 8.62157351 9.55081583 13.91976294 9.58183814 8.14126447 4.28271906 9.10970304 8.08259811 11.38462182 7.06456954 8.87127804 4.48811328 6.74276210 8.83539020 12.16585038 7.54638465 6.06966901 8.42733008 6.59377126 5.58344878 15.13939062 5.05150353 6.64868245 7.82850569 4.19599413 5.74035991 15.87952796 5.49863032 3.34345675 16.18929414 5.24514597 2.57236455 13.60563383 8.07992875 7.57037497 16.36499447 1.19723178 3.56762864 15.75418894 1.79611253 6.32974481 14.84944474 6.27993253 5.24220581 17.76494548 3.92764910 6.05761577 18.53531366 0.98783580 1.10045792 2.51593393 1.92887440 2.91051876 1.70251106 0.91756171 5.97299951 2.56969952 2.02937683 7.68825776 1.66312093 5.75480323 0.82635780 2.53414450 6.69750247 2.58163149 1.68004087 5.75743722 5.69561692 2.54051706 6.75098621 7.43171145 1.66418759 5.98957859 2.19280701 13.08463268 0.75512010 0.12880130 14.49899686 7.51147592 8.35396349 16.28126113 1.45841571 2.62629877 15.80263152 1.30120465 5.94319816 15.59323515 7.25606423 5.25645951 17.76028595 4.87695138 6.14239867 18.71489855 3.85937192 6.42199351 17.62811260 -------------------------------------------------------------------------------------------------------- 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 426161. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12095. 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 1354 Maximum index for augmentation-charges 1352 (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) : 0.4237399E+04 (-0.2386700E+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 = 46191.65870172 -Hartree energ DENC = -76295.48183518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16391532 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00778101 eigenvalues EBANDS = -1931.99397363 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4237.39894362 eV energy without entropy = 4237.40672463 energy(sigma->0) = 4237.40153729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4666274E+04 (-0.4569545E+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 = 46191.65870172 -Hartree energ DENC = -76295.48183518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16391532 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02091266 eigenvalues EBANDS = -6598.29657827 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.87496735 eV energy without entropy = -428.89588001 energy(sigma->0) = -428.88193824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5140239E+03 (-0.5117868E+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 = 46191.65870172 -Hartree energ DENC = -76295.48183518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16391532 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01230364 eigenvalues EBANDS = -7112.31186457 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.89886266 eV energy without entropy = -942.91116631 energy(sigma->0) = -942.90296388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1231244E+02 (-0.1226625E+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 = 46191.65870172 -Hartree energ DENC = -76295.48183518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16391532 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01226113 eigenvalues EBANDS = -7124.62426464 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.21130525 eV energy without entropy = -955.22356638 energy(sigma->0) = -955.21539229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) :-0.4054559E+00 (-0.4049215E+00) number of electron 559.9999856 magnetization augmentation part 51.8877158 magnetization Broyden mixing: rms(total) = 0.81246E+01 rms(broyden)= 0.81190E+01 rms(prec ) = 0.84361E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.65870172 -Hartree energ DENC = -76295.48183518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16391532 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01223522 eigenvalues EBANDS = -7125.02969459 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.61676110 eV energy without entropy = -955.62899633 energy(sigma->0) = -955.62083951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080461E+03 (-0.4704487E+02) number of electron 559.9999884 magnetization augmentation part 42.2480352 magnetization Broyden mixing: rms(total) = 0.37635E+01 rms(broyden)= 0.37612E+01 rms(prec ) = 0.37961E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1350 1.1350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.65870172 -Hartree energ DENC = -77599.59291888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.07247584 PAW double counting = 45910.91835598 -45514.27970461 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5773.07633909 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.57066220 eV energy without entropy = -847.58225804 energy(sigma->0) = -847.57452748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4573725E+00 (-0.1444358E+01) number of electron 559.9999885 magnetization augmentation part 41.5672183 magnetization Broyden mixing: rms(total) = 0.14606E+01 rms(broyden)= 0.14604E+01 rms(prec ) = 0.14886E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2783 1.2783 1.2783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.65870172 -Hartree energ DENC = -77808.15494106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.23011381 PAW double counting = 65581.71954169 -65184.75319015 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5575.54228250 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.11328966 eV energy without entropy = -847.12488549 energy(sigma->0) = -847.11715493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3327959E+00 (-0.9645250E-01) number of electron 559.9999885 magnetization augmentation part 41.7798228 magnetization Broyden mixing: rms(total) = 0.59388E+00 rms(broyden)= 0.59387E+00 rms(prec ) = 0.61117E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5573 1.0861 1.0861 2.4996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.65870172 -Hartree energ DENC = -77905.24694293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.18015288 PAW double counting = 75595.04696429 -75198.13872306 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5482.00941349 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.78049377 eV energy without entropy = -846.79208961 energy(sigma->0) = -846.78435905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4861495E-01 (-0.4072208E-01) number of electron 559.9999885 magnetization augmentation part 41.7049203 magnetization Broyden mixing: rms(total) = 0.85369E-01 rms(broyden)= 0.85323E-01 rms(prec ) = 0.96098E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5009 2.5209 1.0377 1.0377 1.4075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.65870172 -Hartree energ DENC = -78030.12878166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.08921515 PAW double counting = 83439.95959948 -83043.62034718 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5362.41903316 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73187883 eV energy without entropy = -846.74347466 energy(sigma->0) = -846.73574410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.5294190E-02 (-0.7355405E-02) number of electron 559.9999885 magnetization augmentation part 41.6613436 magnetization Broyden mixing: rms(total) = 0.59464E-01 rms(broyden)= 0.59434E-01 rms(prec ) = 0.67754E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3821 2.5548 1.6570 1.0263 1.0263 0.6461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.65870172 -Hartree energ DENC = -78053.86434351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.64676618 PAW double counting = 83011.10531501 -82614.72919414 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5339.28318511 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73717302 eV energy without entropy = -846.74876885 energy(sigma->0) = -846.74103829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.7454891E-03 (-0.6662710E-03) number of electron 559.9999885 magnetization augmentation part 41.6752297 magnetization Broyden mixing: rms(total) = 0.34049E-01 rms(broyden)= 0.34045E-01 rms(prec ) = 0.42971E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4709 2.5038 2.2279 1.0348 1.0348 1.0120 1.0120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.65870172 -Hartree energ DENC = -78064.67193930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74941243 PAW double counting = 82805.49011636 -82409.03296945 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5328.65851611 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73642753 eV energy without entropy = -846.74802336 energy(sigma->0) = -846.74029281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.4088209E-03 (-0.7125059E-03) number of electron 559.9999885 magnetization augmentation part 41.6753071 magnetization Broyden mixing: rms(total) = 0.11914E-01 rms(broyden)= 0.11901E-01 rms(prec ) = 0.21133E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4979 2.9334 2.5229 1.1444 1.1444 0.9019 0.9193 0.9193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.65870172 -Hartree energ DENC = -78082.22811651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89384180 PAW double counting = 82481.83430943 -82085.31150827 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5311.31283134 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73683635 eV energy without entropy = -846.74843218 energy(sigma->0) = -846.74070163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.2872683E-02 (-0.4414353E-03) number of electron 559.9999885 magnetization augmentation part 41.6807387 magnetization Broyden mixing: rms(total) = 0.13686E-01 rms(broyden)= 0.13680E-01 rms(prec ) = 0.17882E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5028 3.1232 2.5435 1.1439 1.1439 1.1428 1.1428 0.8911 0.8911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.65870172 -Hartree energ DENC = -78095.33733169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96500561 PAW double counting = 82378.59713413 -81982.02360686 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5298.32837878 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73970903 eV energy without entropy = -846.75130487 energy(sigma->0) = -846.74357431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.3947915E-02 (-0.3105632E-03) number of electron 559.9999885 magnetization augmentation part 41.6803715 magnetization Broyden mixing: rms(total) = 0.96660E-02 rms(broyden)= 0.96572E-02 rms(prec ) = 0.12531E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5867 3.4660 2.4541 2.1273 1.1344 1.1344 0.9113 1.0347 1.0090 1.0090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.65870172 -Hartree energ DENC = -78103.10916189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99237954 PAW double counting = 82426.20718041 -82029.63156939 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5290.58995415 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.74365695 eV energy without entropy = -846.75525278 energy(sigma->0) = -846.74752222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.4592627E-02 (-0.1178182E-03) number of electron 559.9999885 magnetization augmentation part 41.6781826 magnetization Broyden mixing: rms(total) = 0.35707E-02 rms(broyden)= 0.35646E-02 rms(prec ) = 0.55280E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7037 4.7686 2.7513 2.4880 1.0792 1.0792 1.0767 1.0767 0.9124 0.9124 0.8921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.65870172 -Hartree energ DENC = -78111.74005938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02921982 PAW double counting = 82523.17120292 -82126.60333225 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5281.99274923 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.74824957 eV energy without entropy = -846.75984541 energy(sigma->0) = -846.75211485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2281653E-02 (-0.4300778E-04) number of electron 559.9999885 magnetization augmentation part 41.6768662 magnetization Broyden mixing: rms(total) = 0.36886E-02 rms(broyden)= 0.36874E-02 rms(prec ) = 0.44107E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7212 5.3338 2.8169 2.4806 1.0306 1.0306 1.2221 1.0399 1.0399 1.0996 0.8964 0.9430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.65870172 -Hartree energ DENC = -78116.29012889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03512795 PAW double counting = 82542.57353882 -82146.00974513 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5277.44679252 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.75053123 eV energy without entropy = -846.76212706 energy(sigma->0) = -846.75439651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1180392E-02 (-0.2244168E-04) number of electron 559.9999885 magnetization augmentation part 41.6769659 magnetization Broyden mixing: rms(total) = 0.25365E-02 rms(broyden)= 0.25346E-02 rms(prec ) = 0.30134E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7231 5.6617 2.8140 2.4506 1.3919 1.2627 1.2627 1.0017 1.0017 1.0530 1.0530 0.8623 0.8623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.65870172 -Hartree energ DENC = -78117.62986635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03037691 PAW double counting = 82527.72924748 -82131.16649423 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5276.10244396 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.75171162 eV energy without entropy = -846.76330746 energy(sigma->0) = -846.75557690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2445 total energy-change (2. order) :-0.7243376E-03 (-0.2978570E-05) number of electron 559.9999885 magnetization augmentation part 41.6772370 magnetization Broyden mixing: rms(total) = 0.13941E-02 rms(broyden)= 0.13938E-02 rms(prec ) = 0.17687E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8683 6.8453 3.1934 2.5612 2.4736 0.9743 0.9743 1.1884 1.1884 1.0449 1.0449 0.8918 0.9533 0.9533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.65870172 -Hartree energ DENC = -78118.32386639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02692864 PAW double counting = 82515.75488424 -82119.19257419 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5275.40527681 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.75243596 eV energy without entropy = -846.76403179 energy(sigma->0) = -846.75630123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.5693088E-03 (-0.4114815E-05) number of electron 559.9999885 magnetization augmentation part 41.6775704 magnetization Broyden mixing: rms(total) = 0.70966E-03 rms(broyden)= 0.70890E-03 rms(prec ) = 0.86207E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8633 7.1539 3.4622 2.6128 2.4885 0.9938 0.9938 1.2184 1.2184 1.0182 1.0182 0.8682 0.8682 1.0861 1.0861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.65870172 -Hartree energ DENC = -78119.07400298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02480129 PAW double counting = 82510.24436926 -82113.68290961 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.65273177 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.75300526 eV energy without entropy = -846.76460110 energy(sigma->0) = -846.75687054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2706 total energy-change (2. order) :-0.1056329E-03 (-0.3133177E-05) number of electron 559.9999885 magnetization augmentation part 41.6772796 magnetization Broyden mixing: rms(total) = 0.69353E-03 rms(broyden)= 0.69246E-03 rms(prec ) = 0.76817E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8273 7.4022 3.6252 2.8031 2.4802 1.2724 1.2724 0.9869 0.9869 1.2041 0.9268 0.9268 1.0313 0.9956 0.8419 0.6535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.65870172 -Hartree energ DENC = -78119.22172318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02729514 PAW double counting = 82511.61607047 -82115.05467994 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.50754194 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.75311090 eV energy without entropy = -846.76470673 energy(sigma->0) = -846.75697618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.4098740E-04 (-0.3344061E-06) number of electron 559.9999885 magnetization augmentation part 41.6774123 magnetization Broyden mixing: rms(total) = 0.61322E-03 rms(broyden)= 0.61318E-03 rms(prec ) = 0.65896E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8410 7.4914 3.8340 2.8278 2.4593 1.8247 0.9747 0.9747 1.2071 1.2071 0.9605 0.9605 1.0597 1.0597 0.8657 0.8745 0.8745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.65870172 -Hartree energ DENC = -78119.27063757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02733829 PAW double counting = 82511.13432317 -82114.57179468 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.45984965 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.75315188 eV energy without entropy = -846.76474772 energy(sigma->0) = -846.75701716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.2127624E-04 (-0.2336214E-06) number of electron 559.9999885 magnetization augmentation part 41.6774675 magnetization Broyden mixing: rms(total) = 0.27404E-03 rms(broyden)= 0.27392E-03 rms(prec ) = 0.30449E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9043 7.8030 4.7124 2.9358 2.5043 2.2556 0.9913 0.9913 1.2246 1.2246 1.0384 1.0384 1.0205 1.0205 0.8483 0.8483 0.9577 0.9577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.65870172 -Hartree energ DENC = -78119.30522589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02779192 PAW double counting = 82513.54886576 -82116.98565628 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.42641723 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.75317316 eV energy without entropy = -846.76476900 energy(sigma->0) = -846.75703844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.7147697E-05 (-0.1642252E-06) number of electron 559.9999885 magnetization augmentation part 41.6774675 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.65870172 -Hartree energ DENC = -78119.35175073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02844387 PAW double counting = 82514.01102624 -82117.44763616 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.38073207 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.75318031 eV energy without entropy = -846.76477615 energy(sigma->0) = -846.75704559 -------------------------------------------------------------------------------------------------------- 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 -90.3126 2 -90.2965 3 -90.2414 4 -89.9498 5 -90.0520 6 -90.2163 7 -90.4169 8 -90.1701 9 -90.2350 10 -90.2075 11 -89.9252 12 -90.4443 13 -90.2048 14 -90.3350 15 -90.4507 16 -90.2786 17 -91.2035 18 -89.9636 19 -90.3869 20 -90.1879 21 -90.4782 22 -90.2334 23 -90.1655 24 -90.6592 25 -89.9458 26 -90.5824 27 -90.1831 28 -91.2095 29 -90.7846 30 -90.6605 31 -90.5731 32 -75.4413 33 -76.3440 34 -76.1474 35 -76.0232 36 -76.4512 37 -76.1121 38 -76.1380 39 -75.9260 40 -76.0567 41 -76.2244 42 -76.0653 43 -75.7116 44 -76.1935 45 -76.3323 46 -76.1974 47 -76.7876 48 -75.4658 49 -75.9732 50 -76.0976 51 -76.1747 52 -76.4234 53 -76.1802 54 -76.1558 55 -76.2135 56 -76.0463 57 -76.3280 58 -76.0472 59 -76.3462 60 -76.1112 61 -76.0635 62 -76.5246 63 -75.4713 64 -76.5078 65 -76.1301 66 -76.9447 67 -76.5037 68 -76.4207 69 -76.1116 70 -76.6225 71 -76.0678 72 -76.3612 73 -76.0518 74 -76.5329 75 -76.2692 76 -76.7816 77 -76.2853 78 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----------------------------------------------------------------------------------- 1.23144 1.25624 9.04181 0.031246 0.118312 0.052621 3.62532 1.19678 7.19420 -0.073811 -0.050995 -0.078527 2.92197 0.84772 14.24022 0.000556 0.028170 0.015493 0.96230 3.86229 3.50492 -0.005461 -0.034404 -0.024201 0.89405 3.71081 10.83523 -0.087273 0.500844 -0.619985 3.40850 3.60253 5.35461 -0.014511 0.020656 -0.081679 3.34677 3.36349 12.56459 0.033159 -0.008114 -0.089242 1.23929 6.13935 8.94711 -0.103458 -0.190758 0.228995 3.68274 6.07182 7.18273 -0.028434 -0.002086 0.040568 3.27957 5.75224 14.49491 0.037298 -0.006559 0.010878 1.08982 8.71998 3.43246 -0.000932 -0.011895 -0.038708 0.84398 8.52481 10.85858 0.466881 -0.342844 -0.009603 3.48793 8.48349 5.35145 -0.014570 -0.034280 -0.086808 3.36779 8.15454 12.63484 -0.021589 0.014971 -0.033765 6.07189 1.67656 9.05853 0.022562 -0.035428 -0.216098 8.45604 0.95268 7.21879 0.069859 -0.031652 -0.112867 7.92235 1.20673 14.46315 -0.056064 -0.011234 -0.022898 5.79779 3.58460 3.47826 0.035315 -0.017421 -0.016548 5.83046 4.12716 10.79817 -0.245722 0.860910 -0.161868 8.23616 3.37556 5.37470 0.018559 0.061158 -0.086358 8.16188 3.45677 12.56073 -0.002442 -0.008718 -0.033725 6.14379 6.60354 9.02142 -0.061294 -0.088911 0.112797 8.51838 5.88055 7.14556 0.061856 0.022947 0.027651 8.00088 6.39052 15.22955 0.132354 0.014856 -0.094524 5.86898 8.46188 3.45629 0.038179 -0.002169 0.003237 5.73321 9.00119 10.85066 0.394407 -0.673229 0.604642 8.33456 8.27454 5.30321 0.004680 0.001690 -0.110534 8.19417 8.35777 12.76198 -0.020831 -0.074862 -0.007533 9.41696 3.77649 15.24967 0.006582 0.067920 0.019469 5.26475 2.09791 15.19093 0.021370 -0.077791 -0.043934 5.59557 4.97270 16.28374 0.140707 -0.007258 -0.132851 0.68013 0.15666 2.41968 -0.010228 -0.017011 0.017327 0.77674 0.28839 10.27115 -0.084520 -0.047897 0.045804 2.92021 2.35439 6.28671 0.005317 0.004937 0.037178 2.91040 1.80256 12.90882 -0.010216 0.050865 0.027398 1.48725 2.62644 2.51923 0.005899 0.038253 0.010578 1.50449 2.70336 9.72062 -0.033713 -0.183638 -0.092534 4.05737 4.77897 6.27447 0.024171 -0.073972 -0.009770 3.47492 4.24745 13.93493 0.074857 -0.051995 0.065034 4.51547 3.01862 4.31122 0.030653 -0.022528 0.011174 4.35234 3.66185 11.25916 -0.485498 -0.675769 1.206852 2.15280 4.25210 4.55288 -0.038544 0.019758 0.018972 1.91999 3.96525 12.02835 0.019397 0.018760 0.015854 2.58763 0.69299 8.34567 0.018886 -0.006832 -0.010755 1.44490 0.68828 14.90705 -0.020743 0.004121 0.014548 0.11914 1.41836 7.87318 -0.030937 0.019832 -0.013661 8.72282 2.26734 15.43918 0.001614 -0.025530 0.033246 0.47749 5.07869 2.56876 -0.005332 -0.015047 0.024633 0.67346 5.14452 10.10211 -0.277635 0.158311 -0.458066 2.98699 7.24018 6.28258 -0.013223 0.050480 -0.009719 3.75973 6.70649 13.24893 0.008466 -0.030350 0.025409 1.59822 7.43957 2.49717 0.003543 0.001037 0.019543 1.38621 7.59228 9.65365 -0.057564 0.124943 -0.038152 4.09230 9.67716 6.28416 0.020232 -0.025041 0.024583 3.64659 9.19751 13.84809 0.009659 0.002481 0.026172 4.62673 7.89546 4.34654 0.013676 0.004241 0.029496 4.26854 8.48829 11.32903 0.230250 -0.012503 -0.125074 2.25809 9.11915 4.50065 -0.017848 0.026501 0.030228 1.81473 8.36236 12.16771 -0.015603 0.029532 -0.012468 2.68258 5.63446 8.39551 0.065459 0.019654 -0.071607 0.26254 6.26723 7.65904 -0.016550 0.058750 -0.083751 9.01974 5.24278 15.92859 -0.060303 0.020633 0.017437 5.41966 9.63397 2.44706 0.011148 -0.015211 0.010283 5.59094 0.79048 10.34187 0.077798 -0.061531 0.258603 7.94797 1.90773 6.00750 -0.025427 0.022026 0.042858 7.64304 1.97480 13.04004 0.006781 0.040134 0.019922 6.32127 2.31611 2.53522 -0.016717 0.021978 0.008651 6.40232 3.17232 9.60885 0.085823 -0.058540 0.196378 8.54868 4.34355 6.64167 -0.013700 -0.090490 -0.034779 8.99963 4.18628 13.72682 0.014475 0.000323 -0.050120 9.48451 3.21744 4.35364 0.050859 -0.033676 0.001146 9.20524 3.18990 11.41077 1.059532 -0.319645 -1.702965 6.96219 3.95791 4.55639 -0.041069 0.012291 0.014661 6.86768 4.25559 12.05187 -0.006215 -0.007509 -0.013168 7.37668 0.95853 8.42851 -0.089715 0.025229 0.084080 6.49604 0.96931 15.25356 -0.056911 0.036640 -0.053006 4.93530 1.82047 7.91530 0.075499 0.014311 0.089899 3.80630 1.45531 15.49149 0.011013 0.022324 -0.047869 5.38295 4.77343 2.47535 -0.004790 -0.003150 -0.006278 5.71103 5.65066 10.26152 -0.200041 0.066922 -0.345418 8.03299 6.78748 5.88898 -0.033137 0.041287 0.001668 8.21905 7.01587 13.71185 0.046662 0.039458 -0.049710 6.36138 7.17899 2.51733 0.011807 0.019819 0.012195 6.30128 8.10329 9.62575 -0.006477 0.131367 -0.043066 8.65088 9.21306 6.59520 0.010935 -0.022504 0.021954 8.62157 9.55082 13.91976 0.081945 0.005627 -0.021938 9.58184 8.14126 4.28272 0.061038 -0.025981 0.015813 9.10970 8.08260 11.38462 -0.671395 0.533740 1.623270 7.06457 8.87128 4.48811 -0.055772 0.041623 -0.001852 6.74276 8.83539 12.16585 0.003784 0.005964 -0.007826 7.54638 6.06967 8.42733 -0.024762 -0.006872 -0.003711 6.59377 5.58345 15.13939 0.025439 -0.075874 -0.243593 5.05150 6.64868 7.82851 0.009000 0.023531 -0.044435 4.19599 5.74036 15.87953 -0.009724 0.038074 0.064610 5.49863 3.34346 16.18929 0.076554 -0.011786 -0.084085 5.24515 2.57236 13.60563 0.009145 -0.082584 0.019979 8.07993 7.57037 16.36499 -0.071473 -0.079935 -0.016456 1.19723 3.56763 15.75419 0.048165 -0.015611 0.005104 1.79611 6.32974 14.84944 0.065060 -0.038218 0.044568 6.27993 5.24221 17.76495 -0.094639 0.180097 -0.178278 3.92765 6.05762 18.53531 -0.535497 0.367543 0.104277 0.98784 1.10046 2.51593 0.003665 -0.014236 -0.013503 1.92887 2.91052 1.70251 0.007814 -0.014606 -0.006143 0.91756 5.97300 2.56970 0.010018 0.008379 -0.011522 2.02938 7.68826 1.66312 0.000579 -0.016845 0.005251 5.75480 0.82636 2.53414 0.004028 -0.012683 -0.027940 6.69750 2.58163 1.68004 0.000239 -0.010530 0.001565 5.75744 5.69562 2.54052 0.013235 0.015237 -0.011571 6.75099 7.43171 1.66419 0.004901 -0.020682 0.005112 5.98958 2.19281 13.08463 -0.022279 0.023632 -0.046017 0.75512 0.12880 14.49900 0.004747 -0.011424 -0.012175 7.51148 8.35396 16.28126 0.012865 -0.041622 -0.043287 1.45842 2.62630 15.80263 0.064089 -0.045848 0.015727 1.30120 5.94320 15.59324 0.046535 0.006757 0.117010 7.25606 5.25646 17.76029 -0.082267 0.081374 0.004715 4.87695 6.14240 18.71490 0.220772 -0.094590 0.256652 3.85937 6.42199 17.62811 -0.306741 -0.060311 0.284754 ----------------------------------------------------------------------------------- total drift: 0.028000 0.074310 0.050213 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.7531803085 eV energy without entropy= -846.7647761462 energy(sigma->0) = -846.75704559 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.986 0.503 2.120 4 0.627 0.982 0.503 2.113 5 0.625 0.998 0.531 2.154 6 0.619 0.975 0.509 2.103 7 0.604 0.924 0.472 2.000 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.622 0.967 0.492 2.080 11 0.627 0.983 0.505 2.115 12 0.619 0.979 0.514 2.112 13 0.619 0.975 0.508 2.102 14 0.623 0.985 0.515 2.123 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.953 0.477 2.050 18 0.629 0.982 0.501 2.112 19 0.622 0.985 0.518 2.125 20 0.617 0.981 0.519 2.118 21 0.636 1.030 0.556 2.222 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.945 0.469 2.033 25 0.629 0.982 0.500 2.112 26 0.615 0.964 0.500 2.080 27 0.617 0.981 0.518 2.116 28 0.601 0.899 0.438 1.938 29 0.625 0.961 0.478 2.065 30 0.628 0.976 0.493 2.097 31 0.621 0.958 0.481 2.060 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 1.235 3.004 0.006 4.245 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.238 3.007 0.006 4.251 44 1.235 2.991 0.006 4.232 45 1.239 2.973 0.010 4.221 46 1.230 3.004 0.005 4.240 47 1.236 2.962 0.006 4.203 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.235 2.988 0.006 4.228 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.990 0.007 4.238 56 1.235 2.991 0.006 4.231 57 1.233 3.000 0.005 4.238 58 1.234 2.992 0.005 4.231 59 1.233 2.990 0.005 4.228 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.242 2.947 0.006 4.195 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 1.241 2.953 0.007 4.201 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 2.951 0.005 4.189 87 1.229 3.009 0.004 4.242 88 1.239 2.959 0.006 4.204 89 1.233 2.995 0.005 4.233 90 1.229 2.978 0.004 4.212 91 1.231 3.008 0.005 4.244 92 1.240 2.988 0.007 4.234 93 1.231 3.007 0.005 4.242 94 1.236 2.974 0.006 4.216 95 1.233 2.994 0.005 4.233 96 1.245 2.983 0.010 4.238 97 1.243 2.955 0.011 4.208 98 1.246 2.960 0.011 4.217 99 1.243 2.963 0.010 4.216 100 1.243 2.955 0.011 4.209 101 1.252 2.940 0.016 4.207 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.146 0.006 0.000 0.153 111 0.147 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.155 114 0.150 0.006 0.000 0.157 115 0.150 0.006 0.000 0.157 116 0.157 0.006 0.000 0.163 117 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 108.13 239.32 16.12 363.57 total amount of memory used by VASP MPI-rank0 426161. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12095. 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): 1081.590 User time (sec): 912.901 System time (sec): 168.690 Elapsed time (sec): 1082.004 Maximum memory used (kb): 941856. Average memory used (kb): N/A Minor page faults: 302192 Major page faults: 0 Voluntary context switches: 23251