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 14:37:49 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 0.301 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.64 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 1.60 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 0.344 0.346 0.536- 39 1.63 43 1.64 35 1.65 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 0.336 0.589 0.619- 39 1.62 99 1.63 51 1.65 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 0.123 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 74 1.63 68 1.63 20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.837 0.354 0.536- 72 1.57 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 0.820 0.657 0.651- 92 1.62 97 1.64 82 1.66 62 1.68 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 1.66 27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.840 0.857 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 1.67 47 1.68 30 0.540 0.215 0.649- 95 1.60 78 1.62 96 1.65 76 1.66 31 0.575 0.508 0.696- 95 1.63 92 1.63 100 1.66 94 1.67 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 0.301 0.186 0.552- 3 1.64 7 1.65 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 0.358 0.435 0.595- 10 1.62 7 1.63 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 0.514- 5 1.60 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.149 0.072 0.637- 111 0.98 3 1.63 46 0.012 0.146 0.336- 16 1.62 1 1.62 47 0.896 0.232 0.659- 17 1.65 29 1.68 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 0.689 0.566- 14 1.62 10 1.65 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 0.375 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 0.187 0.860 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 0.925 0.539 0.680- 29 1.67 24 1.68 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 0.202 0.556- 21 1.64 17 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 0.922 0.429 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 1.57 5 1.63 73 0.714 0.406 0.194- 20 1.62 18 1.63 74 0.705 0.436 0.514- 21 1.60 19 1.63 75 0.757 0.098 0.360- 15 1.62 16 1.62 76 0.667 0.101 0.651- 17 1.65 30 1.66 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.392 0.147 0.662- 30 1.62 3 1.64 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 0.841 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 0.979 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 1.66 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.675 0.577 0.649- 24 1.62 31 1.63 93 0.518 0.682 0.334- 22 1.62 9 1.62 94 0.429 0.587 0.678- 10 1.66 31 1.67 95 0.559 0.342 0.692- 30 1.60 31 1.63 96 0.541 0.267 0.582- 110 0.98 30 1.65 97 0.830 0.779 0.699- 112 0.97 24 1.64 98 0.122 0.366 0.673- 113 0.98 29 1.62 99 0.183 0.649 0.633- 114 0.97 10 1.63 100 0.647 0.524 0.760- 115 0.98 31 1.66 101 0.410 0.637 0.788- 116 0.96 117 0.99 102 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 0.226 0.559- 96 0.98 111 0.079 0.014 0.619- 45 0.98 112 0.770 0.857 0.695- 97 0.97 113 0.149 0.269 0.675- 98 0.98 114 0.126 0.611 0.663- 99 0.97 115 0.746 0.536 0.761- 100 0.98 116 0.504 0.621 0.799- 101 0.96 117 0.409 0.652 0.746- 101 0.99 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.126375450 0.128919810 0.385945400 0.372044600 0.122818360 0.307081140 0.300890080 0.087050680 0.608322310 0.098754660 0.396363280 0.149605890 0.091750500 0.380817380 0.462496790 0.349793920 0.369705280 0.228559080 0.343873820 0.345833580 0.536112990 0.127180760 0.630044270 0.381903530 0.377937440 0.623114260 0.306591650 0.335619710 0.589390160 0.618792060 0.111841320 0.894877960 0.146512900 0.086612610 0.874849490 0.463493530 0.357945350 0.870609010 0.228424420 0.345880180 0.837177280 0.539435870 0.623120740 0.172055220 0.386659330 0.867791580 0.097768140 0.308130770 0.812678140 0.123323190 0.617155290 0.594991240 0.367865590 0.148467950 0.598344300 0.423545010 0.460915150 0.845226950 0.346413570 0.229416780 0.837042740 0.353840810 0.535923020 0.630499440 0.677681050 0.385075330 0.874189030 0.603484920 0.305004830 0.820349760 0.657320320 0.650534560 0.602297830 0.868391200 0.147530340 0.588364490 0.923737220 0.463155620 0.855324540 0.849165190 0.226365170 0.840246300 0.857318290 0.544695790 0.965858170 0.387619970 0.650729240 0.540057840 0.215129230 0.648834070 0.574517900 0.508029740 0.696403110 0.069797280 0.016076620 0.103283030 0.079711850 0.029595340 0.438419330 0.299683470 0.241616580 0.268345370 0.301025340 0.186079180 0.551760140 0.152627170 0.269535860 0.107532220 0.154396910 0.277429470 0.414920370 0.416383490 0.490435990 0.267822790 0.357749720 0.435323840 0.594684170 0.463395240 0.309782700 0.184022700 0.446654460 0.375793310 0.480591990 0.220928500 0.436366630 0.194337700 0.196881020 0.407000790 0.513542290 0.265553040 0.071117070 0.356231120 0.148994840 0.071711240 0.636750850 0.012226590 0.145558030 0.336063180 0.895556870 0.231879510 0.658800610 0.049001660 0.521195200 0.109646240 0.069113070 0.527951150 0.431203830 0.306536350 0.743015770 0.268168910 0.386238210 0.689049040 0.566083020 0.164015340 0.763477170 0.106590760 0.142258330 0.779149460 0.412061900 0.419967880 0.993107300 0.268236470 0.375245660 0.944129190 0.591142120 0.474812960 0.810262580 0.185530300 0.438054170 0.871101010 0.483574700 0.231734160 0.935842340 0.192108360 0.186500530 0.859828140 0.519406910 0.275296870 0.578229810 0.358358600 0.026943220 0.643167600 0.326922520 0.924826670 0.538640920 0.679613630 0.556186430 0.988675300 0.104451720 0.573763750 0.081122520 0.441438260 0.815651800 0.195778470 0.256427260 0.784447140 0.201500100 0.556155350 0.648713400 0.237688230 0.108214840 0.657030600 0.325555300 0.410149520 0.877298620 0.445752450 0.283496540 0.922098470 0.429086860 0.585792750 0.973337730 0.330186080 0.185833320 0.944677150 0.327359510 0.487063690 0.714486690 0.406175750 0.194487420 0.704551110 0.436358010 0.514340600 0.757023620 0.098367930 0.359767150 0.666818320 0.100772040 0.651331490 0.506479600 0.186823210 0.337860890 0.391792220 0.147138070 0.661785470 0.552418840 0.489868350 0.105659010 0.586087660 0.579892960 0.438008160 0.824376510 0.696557110 0.251368310 0.840815590 0.719746170 0.585347940 0.652829290 0.736735910 0.107450990 0.646662320 0.831590890 0.410870700 0.887787000 0.945480190 0.281512970 0.884950590 0.979378140 0.594083380 0.983325480 0.835488210 0.182805940 0.934873140 0.829467640 0.485947470 0.724993590 0.910405040 0.191573100 0.691756840 0.907033630 0.519181280 0.774439330 0.622893030 0.359716800 0.674926540 0.576687460 0.648504270 0.518404930 0.682313640 0.334156250 0.429305920 0.586744060 0.678181650 0.559254670 0.342109560 0.691691390 0.540981290 0.266948590 0.581819490 0.830100070 0.778621350 0.698753950 0.122020840 0.365693830 0.672652370 0.182771190 0.648814720 0.632840650 0.646755300 0.523771730 0.760303470 0.410392870 0.636576710 0.788086110 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 0.615277480 0.225970410 0.559115740 0.079277250 0.013854440 0.618887330 0.769590440 0.857443070 0.695118490 0.149113020 0.268991880 0.674545450 0.126035620 0.611180000 0.663308560 0.746351280 0.535839470 0.760530850 0.503540830 0.620569200 0.799170030 0.408966090 0.651565730 0.746491210 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 0.30089008 0.08705068 0.60832231 0.09875466 0.39636328 0.14960589 0.09175050 0.38081738 0.46249679 0.34979392 0.36970528 0.22855908 0.34387382 0.34583358 0.53611299 0.12718076 0.63004427 0.38190353 0.37793744 0.62311426 0.30659165 0.33561971 0.58939016 0.61879206 0.11184132 0.89487796 0.14651290 0.08661261 0.87484949 0.46349353 0.35794535 0.87060901 0.22842442 0.34588018 0.83717728 0.53943587 0.62312074 0.17205522 0.38665933 0.86779158 0.09776814 0.30813077 0.81267814 0.12332319 0.61715529 0.59499124 0.36786559 0.14846795 0.59834430 0.42354501 0.46091515 0.84522695 0.34641357 0.22941678 0.83704274 0.35384081 0.53592302 0.63049944 0.67768105 0.38507533 0.87418903 0.60348492 0.30500483 0.82034976 0.65732032 0.65053456 0.60229783 0.86839120 0.14753034 0.58836449 0.92373722 0.46315562 0.85532454 0.84916519 0.22636517 0.84024630 0.85731829 0.54469579 0.96585817 0.38761997 0.65072924 0.54005784 0.21512923 0.64883407 0.57451790 0.50802974 0.69640311 0.06979728 0.01607662 0.10328303 0.07971185 0.02959534 0.43841933 0.29968347 0.24161658 0.26834537 0.30102534 0.18607918 0.55176014 0.15262717 0.26953586 0.10753222 0.15439691 0.27742947 0.41492037 0.41638349 0.49043599 0.26782279 0.35774972 0.43532384 0.59468417 0.46339524 0.30978270 0.18402270 0.44665446 0.37579331 0.48059199 0.22092850 0.43636663 0.19433770 0.19688102 0.40700079 0.51354229 0.26555304 0.07111707 0.35623112 0.14899484 0.07171124 0.63675085 0.01222659 0.14555803 0.33606318 0.89555687 0.23187951 0.65880061 0.04900166 0.52119520 0.10964624 0.06911307 0.52795115 0.43120383 0.30653635 0.74301577 0.26816891 0.38623821 0.68904904 0.56608302 0.16401534 0.76347717 0.10659076 0.14225833 0.77914946 0.41206190 0.41996788 0.99310730 0.26823647 0.37524566 0.94412919 0.59114212 0.47481296 0.81026258 0.18553030 0.43805417 0.87110101 0.48357470 0.23173416 0.93584234 0.19210836 0.18650053 0.85982814 0.51940691 0.27529687 0.57822981 0.35835860 0.02694322 0.64316760 0.32692252 0.92482667 0.53864092 0.67961363 0.55618643 0.98867530 0.10445172 0.57376375 0.08112252 0.44143826 0.81565180 0.19577847 0.25642726 0.78444714 0.20150010 0.55615535 0.64871340 0.23768823 0.10821484 0.65703060 0.32555530 0.41014952 0.87729862 0.44575245 0.28349654 0.92209847 0.42908686 0.58579275 0.97333773 0.33018608 0.18583332 0.94467715 0.32735951 0.48706369 0.71448669 0.40617575 0.19448742 0.70455111 0.43635801 0.51434060 0.75702362 0.09836793 0.35976715 0.66681832 0.10077204 0.65133149 0.50647960 0.18682321 0.33786089 0.39179222 0.14713807 0.66178547 0.55241884 0.48986835 0.10565901 0.58608766 0.57989296 0.43800816 0.82437651 0.69655711 0.25136831 0.84081559 0.71974617 0.58534794 0.65282929 0.73673591 0.10745099 0.64666232 0.83159089 0.41087070 0.88778700 0.94548019 0.28151297 0.88495059 0.97937814 0.59408338 0.98332548 0.83548821 0.18280594 0.93487314 0.82946764 0.48594747 0.72499359 0.91040504 0.19157310 0.69175684 0.90703363 0.51918128 0.77443933 0.62289303 0.35971680 0.67492654 0.57668746 0.64850427 0.51840493 0.68231364 0.33415625 0.42930592 0.58674406 0.67818165 0.55925467 0.34210956 0.69169139 0.54098129 0.26694859 0.58181949 0.83010007 0.77862135 0.69875395 0.12202084 0.36569383 0.67265237 0.18277119 0.64881472 0.63284065 0.64675530 0.52377173 0.76030347 0.41039287 0.63657671 0.78808611 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 0.61527748 0.22597041 0.55911574 0.07927725 0.01385444 0.61888733 0.76959044 0.85744307 0.69511849 0.14911302 0.26899188 0.67454545 0.12603562 0.61118000 0.66330856 0.74635128 0.53583947 0.76053085 0.50354083 0.62056920 0.79917003 0.40896609 0.65156573 0.74649121 position of ions in cartesian coordinates (Angst): 1.23144282 1.25623588 9.04180533 3.62532164 1.19678140 7.19419868 2.93196922 0.84824968 14.25158042 0.96229701 3.86229064 3.50491892 0.89404623 3.71080641 10.83522680 3.40850389 3.60252655 5.35460899 3.35081654 3.36991307 12.55988357 1.23929002 6.13935298 8.94711369 3.68274336 6.07182475 7.18273107 3.27038585 5.74320632 14.49686237 1.08981761 8.71997720 3.43245734 0.84398099 8.52481338 10.85857810 3.48793403 8.48349279 5.35145422 3.37036716 8.15772331 12.63773094 6.07188789 1.67656112 9.05853105 8.45603885 0.95268404 7.21878908 7.91899585 1.20170063 14.45851664 5.79778504 3.58460003 3.47825962 5.83045833 4.12715811 10.79817264 8.23616187 3.37556468 5.37470291 8.15641231 3.44793808 12.55543302 6.14378830 6.60354101 9.02142161 8.51837765 5.88055018 7.14555556 7.99375057 6.40513954 15.24051550 5.86898279 8.46188174 3.45629360 5.73321187 9.00119107 10.85066166 8.33455602 8.27453734 5.30321077 8.18762883 8.35398376 12.76095867 9.41163108 3.77709303 15.24507640 5.26249641 2.09628806 15.20067697 5.59828626 4.95040436 16.31510921 0.68012703 0.15665573 2.41968178 0.77673777 0.28838646 10.27114777 2.92021163 2.35438927 6.28670946 2.93328724 1.81321508 12.92646000 1.48724799 2.62644367 2.51923044 1.50449290 2.70336153 9.72062165 4.05737397 4.77896523 6.27446662 3.48602775 4.24193480 13.93207044 4.51547151 3.01862176 4.31122493 4.35234399 3.66185027 11.25915535 2.15279800 4.25209608 4.55288145 1.91847166 3.96594594 12.03110444 2.58763380 0.69298749 8.34566869 1.45185340 0.69877727 14.91759515 0.11913981 1.41836402 7.87318064 8.72659272 2.25950815 15.43416987 0.47748786 5.07869281 2.56875702 0.67345987 5.14452495 10.10210534 2.98698829 7.24018343 6.28257541 3.76362871 6.71431434 13.26201185 1.59821796 7.43956586 2.49717422 1.38621069 7.59228167 9.65365433 4.09230141 9.67715533 6.28415818 3.65651379 9.19989695 13.84908842 4.62672942 7.89545786 4.34654450 4.26854001 8.48828699 11.32903333 2.25809181 9.11914723 4.50065318 1.81732084 8.37844054 12.16849888 2.68258080 5.63445630 8.39551061 0.26254336 6.26723091 7.65903618 9.01180702 5.24868949 15.92177065 5.41965855 9.63396850 2.44706147 5.59093758 0.79048379 10.34187430 7.94797215 1.90772806 6.00749579 7.64390396 1.96348145 13.02942957 6.32127096 2.31611017 2.53522264 6.40231642 3.17231502 9.60885171 8.54867849 4.34355451 6.64166622 8.98522256 4.18115967 13.72376509 9.48451431 3.21743882 4.35364355 9.20523645 3.18989582 11.41077227 6.96218694 3.95790648 4.55638904 6.86537147 4.25201208 12.04980699 7.37668040 0.95852859 8.42850966 6.49769109 0.98195500 15.25918572 4.93529930 1.82046514 7.91529682 3.81774877 1.43376044 15.50409822 5.38294595 4.77343396 2.47534548 5.71102571 5.65066257 10.26151501 8.03298851 6.78747538 5.88897633 8.19317617 7.01343700 13.71334423 6.36137751 7.17899046 2.51732741 6.30128458 8.10328774 9.62574728 8.65088062 9.21306153 6.59519578 8.62324173 9.54337400 13.91799532 9.58183814 8.14126447 4.28271906 9.10970304 8.08259811 11.38462182 7.06456954 8.87127804 4.48811328 6.74070001 8.83842594 12.16321289 7.54638465 6.06966901 8.42733008 6.57670018 5.61942715 15.19295052 5.05150353 6.64868245 7.82850569 4.18329426 5.71742188 15.88822268 5.44955647 3.33362503 16.20472454 5.27149480 2.60123248 13.63068083 8.08876071 7.58713559 16.37018394 1.18901011 3.56343770 15.75868448 1.78098096 6.32225825 14.82598824 6.30219060 5.10379934 17.81214640 3.99899945 6.20300717 18.46302920 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 5.99546065 2.20192799 13.09878464 0.77250289 0.13500210 14.49909432 7.49913552 8.35519966 16.28501355 1.45300498 2.62114296 15.80303495 1.22813141 5.95553350 15.53978068 7.27268570 5.22139126 17.81747338 4.90666298 6.04702487 18.72269973 3.98509645 6.34906497 17.48855719 -------------------------------------------------------------------------------------------------------- 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 426158. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12092. 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) : 0.4238296E+04 (-0.2386837E+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 = 46113.97741132 -Hartree energ DENC = -76216.08470624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.28436500 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01018916 eigenvalues EBANDS = -1932.95155547 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4238.29562018 eV energy without entropy = 4238.28543102 energy(sigma->0) = 4238.29222379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4666974E+04 (-0.4570665E+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 = 46113.97741132 -Hartree energ DENC = -76216.08470624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.28436500 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02320326 eigenvalues EBANDS = -6599.93898175 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.67879201 eV energy without entropy = -428.70199527 energy(sigma->0) = -428.68652643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5141241E+03 (-0.5118785E+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 = 46113.97741132 -Hartree energ DENC = -76216.08470624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.28436500 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01408392 eigenvalues EBANDS = -7114.05395764 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.80288723 eV energy without entropy = -942.81697116 energy(sigma->0) = -942.80758187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1231584E+02 (-0.1226937E+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 = 46113.97741132 -Hartree energ DENC = -76216.08470624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.28436500 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01388892 eigenvalues EBANDS = -7126.36960651 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.11873111 eV energy without entropy = -955.13262002 energy(sigma->0) = -955.12336075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) :-0.4060285E+00 (-0.4054790E+00) number of electron 559.9999810 magnetization augmentation part 51.9029008 magnetization Broyden mixing: rms(total) = 0.81289E+01 rms(broyden)= 0.81233E+01 rms(prec ) = 0.84405E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46113.97741132 -Hartree energ DENC = -76216.08470624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.28436500 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01380944 eigenvalues EBANDS = -7126.77555552 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.52475959 eV energy without entropy = -955.53856903 energy(sigma->0) = -955.52936274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1081770E+03 (-0.4706579E+02) number of electron 559.9999842 magnetization augmentation part 42.2618523 magnetization Broyden mixing: rms(total) = 0.37653E+01 rms(broyden)= 0.37630E+01 rms(prec ) = 0.37979E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1352 1.1352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46113.97741132 -Hartree energ DENC = -77519.31282999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.22832099 PAW double counting = 45926.70794737 -45530.09791280 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5775.57949027 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.34778654 eV energy without entropy = -847.35938238 energy(sigma->0) = -847.35165182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4672078E+00 (-0.1445969E+01) number of electron 559.9999844 magnetization augmentation part 41.5797724 magnetization Broyden mixing: rms(total) = 0.14610E+01 rms(broyden)= 0.14608E+01 rms(prec ) = 0.14889E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2781 1.2781 1.2781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46113.97741132 -Hartree energ DENC = -77726.73148281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.40088249 PAW double counting = 65622.67456015 -65225.75230300 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5579.17841371 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.88057869 eV energy without entropy = -846.89217457 energy(sigma->0) = -846.88444398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3312228E+00 (-0.9626265E-01) number of electron 559.9999844 magnetization augmentation part 41.7917650 magnetization Broyden mixing: rms(total) = 0.59441E+00 rms(broyden)= 0.59439E+00 rms(prec ) = 0.61165E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5574 1.0862 1.0862 2.4997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46113.97741132 -Hartree energ DENC = -77822.42129922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.34840184 PAW double counting = 75645.88923078 -75249.03100235 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5487.04086514 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54935589 eV energy without entropy = -846.56095177 energy(sigma->0) = -846.55322118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4644153E-01 (-0.4075383E-01) number of electron 559.9999844 magnetization augmentation part 41.7171955 magnetization Broyden mixing: rms(total) = 0.85418E-01 rms(broyden)= 0.85372E-01 rms(prec ) = 0.96045E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5018 2.5202 1.0381 1.0381 1.4107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46113.97741132 -Hartree energ DENC = -77945.61542181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.24902651 PAW double counting = 83503.77600401 -83107.49293130 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5369.12576996 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50291436 eV energy without entropy = -846.51451025 energy(sigma->0) = -846.50677966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.5889317E-02 (-0.7441102E-02) number of electron 559.9999844 magnetization augmentation part 41.6734828 magnetization Broyden mixing: rms(total) = 0.59942E-01 rms(broyden)= 0.59912E-01 rms(prec ) = 0.68116E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3797 2.5527 1.6554 1.0269 1.0269 0.6363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46113.97741132 -Hartree energ DENC = -77968.76263972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80606330 PAW double counting = 83070.70694081 -82674.38661972 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5346.57872655 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50880368 eV energy without entropy = -846.52039957 energy(sigma->0) = -846.51266897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.5975733E-03 (-0.6573329E-03) number of electron 559.9999844 magnetization augmentation part 41.6870887 magnetization Broyden mixing: rms(total) = 0.34677E-01 rms(broyden)= 0.34674E-01 rms(prec ) = 0.43468E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4690 2.5071 2.2148 1.0339 1.0339 1.0123 1.0123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46113.97741132 -Hartree energ DENC = -77979.00939508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90553054 PAW double counting = 82866.79341136 -82470.39355408 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5336.51037705 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50820610 eV energy without entropy = -846.51980199 energy(sigma->0) = -846.51207140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.6020104E-03 (-0.7222283E-03) number of electron 559.9999844 magnetization augmentation part 41.6875056 magnetization Broyden mixing: rms(total) = 0.12043E-01 rms(broyden)= 0.12031E-01 rms(prec ) = 0.21218E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4939 2.9217 2.5227 1.1405 1.1405 0.8959 0.9179 0.9179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46113.97741132 -Hartree energ DENC = -77995.93215427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04740674 PAW double counting = 82542.89811741 -82146.43222718 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5319.79612901 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50880812 eV energy without entropy = -846.52040400 energy(sigma->0) = -846.51267341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) :-0.3132845E-02 (-0.4457578E-03) number of electron 559.9999844 magnetization augmentation part 41.6926692 magnetization Broyden mixing: rms(total) = 0.13747E-01 rms(broyden)= 0.13741E-01 rms(prec ) = 0.17966E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4979 3.1137 2.5431 1.1332 1.1332 1.1395 1.1395 0.8905 0.8905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46113.97741132 -Hartree energ DENC = -78008.48599165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11713751 PAW double counting = 82436.32365140 -82039.80733563 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5307.36558080 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51194096 eV energy without entropy = -846.52353685 energy(sigma->0) = -846.51580626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.4123441E-02 (-0.3084660E-03) number of electron 559.9999844 magnetization augmentation part 41.6925913 magnetization Broyden mixing: rms(total) = 0.97258E-02 rms(broyden)= 0.97172E-02 rms(prec ) = 0.12619E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5727 3.4337 2.4775 2.0476 1.1213 1.1213 1.0256 0.9169 1.0051 1.0051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46113.97741132 -Hartree energ DENC = -78015.91520307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14298462 PAW double counting = 82481.54759838 -82085.02778912 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5299.96983340 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51606440 eV energy without entropy = -846.52766029 energy(sigma->0) = -846.51992970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.4629087E-02 (-0.1101016E-03) number of electron 559.9999844 magnetization augmentation part 41.6904225 magnetization Broyden mixing: rms(total) = 0.34150E-02 rms(broyden)= 0.34091E-02 rms(prec ) = 0.55419E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7012 4.7625 2.7524 2.5021 1.0834 1.0834 1.0727 1.0727 0.9002 0.9002 0.8823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46113.97741132 -Hartree energ DENC = -78024.00993559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.17695106 PAW double counting = 82573.92215053 -82177.41010207 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5291.90593562 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52069349 eV energy without entropy = -846.53228938 energy(sigma->0) = -846.52455879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2606315E-02 (-0.4924529E-04) number of electron 559.9999844 magnetization augmentation part 41.6890754 magnetization Broyden mixing: rms(total) = 0.37836E-02 rms(broyden)= 0.37821E-02 rms(prec ) = 0.44735E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7162 5.3364 2.8230 2.4742 1.0327 1.0327 1.2271 1.0178 1.0178 1.1032 0.9221 0.8908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46113.97741132 -Hartree energ DENC = -78028.86959350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.18437839 PAW double counting = 82602.44161560 -82205.93428626 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5287.05159223 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52329980 eV energy without entropy = -846.53489569 energy(sigma->0) = -846.52716510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.1117596E-02 (-0.2277296E-04) number of electron 559.9999844 magnetization augmentation part 41.6889999 magnetization Broyden mixing: rms(total) = 0.25664E-02 rms(broyden)= 0.25645E-02 rms(prec ) = 0.30384E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6977 5.6024 2.7983 2.4626 1.0078 1.0078 1.2154 1.2154 1.2837 1.0465 1.0465 0.8430 0.8430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46113.97741132 -Hartree energ DENC = -78030.10958573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.17948410 PAW double counting = 82584.75904792 -82188.25258845 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5285.80695344 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52441740 eV energy without entropy = -846.53601329 energy(sigma->0) = -846.52828270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2454 total energy-change (2. order) :-0.6515484E-03 (-0.3122917E-05) number of electron 559.9999844 magnetization augmentation part 41.6893604 magnetization Broyden mixing: rms(total) = 0.14040E-02 rms(broyden)= 0.14038E-02 rms(prec ) = 0.18050E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8507 6.7677 3.1186 2.4934 2.4934 0.9709 0.9709 1.1948 1.1948 0.8868 1.0277 1.0277 0.9561 0.9561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46113.97741132 -Hartree energ DENC = -78030.73243104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.17591333 PAW double counting = 82574.15531808 -82177.64890851 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5285.18113900 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52506895 eV energy without entropy = -846.53666484 energy(sigma->0) = -846.52893424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.6193374E-03 (-0.4193145E-05) number of electron 559.9999844 magnetization augmentation part 41.6896982 magnetization Broyden mixing: rms(total) = 0.72213E-03 rms(broyden)= 0.72136E-03 rms(prec ) = 0.88640E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8454 7.0591 3.3866 2.5770 2.4799 0.9869 0.9869 1.1913 1.1913 1.0267 1.0267 1.0929 1.0929 0.8687 0.8687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46113.97741132 -Hartree energ DENC = -78031.51145422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.17302104 PAW double counting = 82567.53427659 -82171.02879699 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5284.39891291 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52568828 eV energy without entropy = -846.53728417 energy(sigma->0) = -846.52955358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2706 total energy-change (2. order) :-0.1090067E-03 (-0.3214511E-05) number of electron 559.9999844 magnetization augmentation part 41.6894597 magnetization Broyden mixing: rms(total) = 0.63529E-03 rms(broyden)= 0.63413E-03 rms(prec ) = 0.71992E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8166 7.3335 3.5774 2.7896 2.4786 1.2475 1.2475 0.9823 0.9823 1.2250 0.9231 0.9231 1.0066 1.0066 0.8457 0.6800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46113.97741132 -Hartree energ DENC = -78031.68193063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.17556322 PAW double counting = 82569.06819363 -82172.56295058 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5284.23085113 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52579729 eV energy without entropy = -846.53739318 energy(sigma->0) = -846.52966259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.4680821E-04 (-0.3289043E-06) number of electron 559.9999844 magnetization augmentation part 41.6895594 magnetization Broyden mixing: rms(total) = 0.56154E-03 rms(broyden)= 0.56150E-03 rms(prec ) = 0.61050E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8319 7.4579 3.8173 2.8138 2.4559 1.7526 0.9715 0.9715 1.2244 1.2244 0.9611 0.9611 1.0564 1.0564 0.8561 0.8647 0.8647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46113.97741132 -Hartree energ DENC = -78031.74653821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.17582621 PAW double counting = 82568.19595306 -82171.68968207 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5284.16758129 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52584410 eV energy without entropy = -846.53743999 energy(sigma->0) = -846.52970940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.2388766E-04 (-0.2205218E-06) number of electron 559.9999844 magnetization augmentation part 41.6895933 magnetization Broyden mixing: rms(total) = 0.25611E-03 rms(broyden)= 0.25600E-03 rms(prec ) = 0.28977E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8983 7.8051 4.6406 2.9367 2.4982 2.2584 0.9852 0.9852 1.1668 1.1668 1.1129 1.0492 1.0492 0.9952 0.8503 0.8503 0.9606 0.9606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46113.97741132 -Hartree energ DENC = -78031.79765897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.17637793 PAW double counting = 82570.48162830 -82173.97470136 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5284.11769210 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52586799 eV energy without entropy = -846.53746388 energy(sigma->0) = -846.52973328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.8513154E-05 (-0.1600615E-06) number of electron 559.9999844 magnetization augmentation part 41.6895933 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46113.97741132 -Hartree energ DENC = -78031.85033268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.17711623 PAW double counting = 82571.11323514 -82174.60605567 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5284.06601772 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52587650 eV energy without entropy = -846.53747239 energy(sigma->0) = -846.52974180 -------------------------------------------------------------------------------------------------------- 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 -90.3355 2 -90.3161 3 -90.2367 4 -89.9605 5 -90.0930 6 -90.2320 7 -90.4157 8 -90.1990 9 -90.2568 10 -90.2585 11 -89.9345 12 -90.4661 13 -90.2198 14 -90.3444 15 -90.4734 16 -90.2977 17 -91.2161 18 -89.9741 19 -90.4241 20 -90.2034 21 -90.4979 22 -90.2597 23 -90.1869 24 -90.7011 25 -89.9549 26 -90.5953 27 -90.1978 28 -91.2376 29 -90.8300 30 -90.5941 31 -90.6853 32 -75.4478 33 -76.3581 34 -76.1654 35 -76.0368 36 -76.4591 37 -76.1468 38 -76.1568 39 -75.9415 40 -76.0696 41 -76.2972 42 -76.0788 43 -75.7597 44 -76.2152 45 -76.3509 46 -76.2182 47 -76.7655 48 -75.4745 49 -76.0070 50 -76.1160 51 -76.1693 52 -76.4299 53 -76.2121 54 -76.1731 55 -76.2068 56 -76.0584 57 -76.3402 58 -76.0596 59 -76.3554 60 -76.1379 61 -76.0879 62 -76.5851 63 -75.4774 64 -76.5260 65 -76.1470 66 -76.9603 67 -76.5110 68 -76.4507 69 -76.1306 70 -76.6544 71 -76.0807 72 -76.3945 73 -76.0650 74 -76.5791 75 -76.2904 76 -76.7877 77 -76.3069 78 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----------------------------------------------------------------------------------- 1.23144 1.25624 9.04181 0.022872 0.095544 0.049918 3.62532 1.19678 7.19420 -0.073855 -0.052903 -0.086428 2.93197 0.84825 14.25158 -0.027549 -0.014106 -0.070828 0.96230 3.86229 3.50492 -0.005590 -0.034703 -0.032981 0.89405 3.71081 10.83523 -0.096528 0.504787 -0.605786 3.40850 3.60253 5.35461 -0.015028 0.019635 -0.091340 3.35082 3.36991 12.55988 -0.093202 -0.057125 0.012562 1.23929 6.13935 8.94711 -0.104157 -0.190239 0.215089 3.68274 6.07182 7.18273 -0.027006 -0.000480 0.028524 3.27039 5.74321 14.49686 0.058080 0.064733 0.030775 1.08982 8.71998 3.43246 -0.000827 -0.011385 -0.049030 0.84398 8.52481 10.85858 0.488354 -0.298555 0.029881 3.48793 8.48349 5.35145 -0.014394 -0.032870 -0.096861 3.37037 8.15772 12.63773 -0.066334 0.023285 -0.013998 6.07189 1.67656 9.05853 0.020674 -0.050133 -0.219914 8.45604 0.95268 7.21879 0.069561 -0.032818 -0.119708 7.91900 1.20170 14.45852 0.054062 -0.004234 -0.009341 5.79779 3.58460 3.47826 0.035866 -0.018420 -0.025544 5.83046 4.12716 10.79817 -0.260595 0.862001 -0.251837 8.23616 3.37556 5.37470 0.018195 0.060557 -0.095818 8.15641 3.44794 12.55543 0.007766 -0.005678 -0.007032 6.14379 6.60354 9.02142 -0.059834 -0.077353 0.100900 8.51838 5.88055 7.14556 0.059325 0.022028 0.016828 7.99375 6.40514 15.24052 0.168567 -0.021241 -0.081246 5.86898 8.46188 3.45629 0.038126 -0.001299 -0.007472 5.73321 9.00119 10.85066 0.336141 -0.655650 0.547577 8.33456 8.27454 5.30321 0.004555 0.003922 -0.120255 8.18763 8.35398 12.76096 0.056342 -0.019156 -0.022728 9.41163 3.77709 15.24508 -0.016879 -0.039698 0.067887 5.26250 2.09629 15.20068 0.018400 -0.150793 -0.090860 5.59829 4.95040 16.31511 0.005855 0.059352 -0.151627 0.68013 0.15666 2.41968 -0.010024 -0.017760 0.021755 0.77674 0.28839 10.27115 -0.094491 -0.031004 0.021075 2.92021 2.35439 6.28671 0.005264 0.003739 0.041503 2.93329 1.81322 12.92646 -0.049645 -0.063111 -0.022284 1.48725 2.62644 2.51923 0.005658 0.039946 0.013934 1.50449 2.70336 9.72062 -0.026415 -0.168238 -0.075394 4.05737 4.77897 6.27447 0.024215 -0.071239 -0.004234 3.48603 4.24193 13.93207 -0.007632 0.160391 0.127861 4.51547 3.01862 4.31122 0.028318 -0.022292 0.015957 4.35234 3.66185 11.25916 -0.427775 -0.659901 1.124730 2.15280 4.25210 4.55288 -0.036141 0.019754 0.023845 1.91847 3.96595 12.03110 0.026959 -0.009728 -0.010842 2.58763 0.69299 8.34567 0.018086 -0.004257 -0.007795 1.45185 0.69878 14.91760 0.015371 -0.032029 -0.057958 0.11914 1.41836 7.87318 -0.028241 0.023537 -0.011154 8.72659 2.25951 15.43417 -0.014267 0.058141 -0.019020 0.47749 5.07869 2.56876 -0.005208 -0.016433 0.027770 0.67346 5.14452 10.10211 -0.273809 0.152198 -0.449824 2.98699 7.24018 6.28258 -0.013372 0.046855 -0.003859 3.76363 6.71431 13.26201 -0.039536 -0.163578 0.076217 1.59822 7.43957 2.49717 0.003000 0.001585 0.023388 1.38621 7.59228 9.65365 -0.053896 0.121620 -0.017742 4.09230 9.67716 6.28416 0.020275 -0.022970 0.028907 3.65651 9.19990 13.84909 -0.053927 0.047647 0.020520 4.62673 7.89546 4.34654 0.011015 0.003600 0.035001 4.26854 8.48829 11.32903 0.234739 -0.031905 -0.128873 2.25809 9.11915 4.50065 -0.015343 0.026071 0.035583 1.81732 8.37844 12.16850 0.006198 -0.033787 -0.006915 2.68258 5.63446 8.39551 0.062447 0.018194 -0.064404 0.26254 6.26723 7.65904 -0.012529 0.058900 -0.077049 9.01181 5.24869 15.92177 0.058731 -0.046885 -0.028033 5.41966 9.63397 2.44706 0.011461 -0.016172 0.015179 5.59094 0.79048 10.34187 0.074256 -0.050791 0.247718 7.94797 1.90773 6.00750 -0.025300 0.020742 0.046572 7.64390 1.96348 13.02943 0.012383 -0.000561 0.042878 6.32127 2.31611 2.53522 -0.017168 0.023952 0.012231 6.40232 3.17232 9.60885 0.077253 -0.053843 0.199737 8.54868 4.34355 6.64167 -0.013023 -0.087611 -0.029385 8.98522 4.18116 13.72377 0.047572 0.045742 0.025632 9.48451 3.21744 4.35364 0.048673 -0.033969 0.005768 9.20524 3.18990 11.41077 1.109606 -0.323731 -1.761803 6.96219 3.95791 4.55639 -0.038853 0.012336 0.019520 6.86537 4.25201 12.04981 0.013587 0.009926 0.019087 7.37668 0.95853 8.42851 -0.090932 0.027310 0.086937 6.49769 0.98196 15.25919 0.052244 -0.151824 -0.049493 4.93530 1.82047 7.91530 0.076681 0.017046 0.092955 3.81775 1.43376 15.50410 -0.037169 0.046616 -0.028401 5.38295 4.77343 2.47535 -0.005111 -0.004249 -0.003028 5.71103 5.65066 10.26152 -0.205464 0.056178 -0.333543 8.03299 6.78748 5.88898 -0.032600 0.038207 0.007225 8.19318 7.01344 13.71334 0.072568 0.010150 -0.025028 6.36138 7.17899 2.51733 0.011412 0.020270 0.016062 6.30128 8.10329 9.62575 -0.004214 0.123370 -0.046199 8.65088 9.21306 6.59520 0.011291 -0.020856 0.026214 8.62324 9.54337 13.91800 0.005323 0.073224 0.000559 9.58184 8.14126 4.28272 0.058419 -0.026975 0.020955 9.10970 8.08260 11.38462 -0.711858 0.489769 1.675769 7.06457 8.87128 4.48811 -0.053163 0.041108 0.003351 6.74070 8.83843 12.16321 0.032724 -0.011770 0.032622 7.54638 6.06967 8.42733 -0.027170 -0.007859 0.002042 6.57670 5.61943 15.19295 0.006808 -0.191299 -0.273637 5.05150 6.64868 7.82851 0.010390 0.021729 -0.039487 4.18329 5.71742 15.88822 0.187516 -0.086300 0.078481 5.44956 3.33363 16.20472 0.211687 0.074245 -0.026257 5.27149 2.60123 13.63068 -0.073706 -0.069694 -0.102454 8.08876 7.58714 16.37018 -0.067088 -0.054425 -0.022150 1.18901 3.56344 15.75868 0.055074 0.009465 -0.019844 1.78098 6.32226 14.82599 0.095969 -0.038543 0.026700 6.30219 5.10380 17.81215 -0.128002 0.309489 -0.279863 3.99900 6.20301 18.46303 -1.401885 0.435472 0.148786 0.98784 1.10046 2.51593 0.003504 -0.014862 -0.014543 1.92887 2.91052 1.70251 0.007642 -0.015227 -0.007176 0.91756 5.97300 2.56970 0.010250 0.009457 -0.012404 2.02938 7.68826 1.66312 0.000572 -0.016473 0.003363 5.75480 0.82636 2.53414 0.003850 -0.013295 -0.029085 6.69750 2.58163 1.68004 0.000250 -0.011206 0.000209 5.75744 5.69562 2.54052 0.013477 0.016393 -0.012403 6.75099 7.43171 1.66419 0.004613 -0.020318 0.003255 5.99546 2.20193 13.09878 0.002043 -0.020491 -0.040561 0.77250 0.13500 14.49909 -0.045568 -0.013381 0.007604 7.49914 8.35520 16.28501 0.023151 -0.007578 0.000747 1.45300 2.62114 15.80303 0.008329 0.004100 0.003336 1.22813 5.95553 15.53978 0.180828 -0.016304 0.114044 7.27269 5.22139 17.81747 -0.199125 0.089612 -0.063729 4.90666 6.04702 18.72270 0.765320 -0.065066 0.079035 3.98510 6.34906 17.48856 -0.088313 0.084702 0.653932 ----------------------------------------------------------------------------------- total drift: 0.032741 0.077607 0.041409 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5258765007 eV energy without entropy= -846.5374723898 energy(sigma->0) = -846.52974180 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.632 0.988 0.504 2.124 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.530 2.152 6 0.619 0.975 0.509 2.103 7 0.606 0.931 0.477 2.014 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.620 0.960 0.486 2.066 11 0.627 0.983 0.505 2.115 12 0.619 0.979 0.513 2.111 13 0.619 0.975 0.508 2.102 14 0.622 0.983 0.514 2.120 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.951 0.475 2.046 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.129 20 0.617 0.981 0.519 2.118 21 0.637 1.033 0.558 2.228 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.620 0.948 0.472 2.040 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 0.899 0.438 1.938 29 0.624 0.958 0.475 2.056 30 0.630 0.988 0.505 2.123 31 0.619 0.951 0.475 2.045 32 1.239 2.972 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.980 0.006 4.221 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 3.005 0.006 4.246 40 1.235 2.990 0.006 4.230 41 1.234 2.980 0.005 4.219 42 1.234 2.991 0.005 4.230 43 1.238 3.006 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.004 0.005 4.240 47 1.236 2.959 0.006 4.201 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 2.986 0.006 4.226 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 2.989 0.005 4.227 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.947 0.006 4.194 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 2.991 0.007 4.240 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 2.998 0.007 4.246 71 1.230 3.006 0.005 4.240 72 1.233 3.022 0.006 4.261 73 1.232 2.996 0.005 4.233 74 1.238 2.998 0.006 4.242 75 1.232 3.005 0.005 4.242 76 1.240 2.958 0.007 4.205 77 1.231 3.005 0.005 4.241 78 1.244 2.973 0.008 4.225 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 4.209 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.949 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.239 2.959 0.006 4.203 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 1.240 2.992 0.006 4.238 93 1.231 3.007 0.005 4.242 94 1.235 2.972 0.005 4.212 95 1.234 3.002 0.005 4.241 96 1.245 2.985 0.010 4.240 97 1.244 2.954 0.011 4.208 98 1.245 2.959 0.011 4.215 99 1.241 2.964 0.010 4.215 100 1.243 2.953 0.010 4.206 101 1.246 2.956 0.015 4.217 102 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 0.154 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.150 0.006 0.000 0.156 116 0.160 0.006 0.000 0.167 117 0.151 0.006 0.000 0.157 -------------------------------------------------- tot 108.13 239.36 16.12 363.61 total amount of memory used by VASP MPI-rank0 426158. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12092. 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): 1068.284 User time (sec): 883.917 System time (sec): 184.368 Elapsed time (sec): 1068.875 Maximum memory used (kb): 942812. Average memory used (kb): N/A Minor page faults: 314517 Major page faults: 0 Voluntary context switches: 23473