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 00:59:57 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 0.303 0.088 0.609- 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 1.59 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 0.347 0.536- 43 1.64 39 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 0.329 0.592 0.618- 39 1.62 99 1.65 51 1.65 94 1.71 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 59 1.63 88 1.63 13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.344 0.839 0.539- 57 1.62 51 1.62 55 1.63 59 1.63 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 0.814 0.122 0.617- 66 1.64 47 1.65 76 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 0.836 0.353 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 0.818 0.657 0.651- 92 1.64 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 0.839 0.856 0.545- 90 1.64 82 1.64 88 1.68 86 1.72 29 0.965 0.387 0.651- 98 1.63 70 1.63 62 1.67 47 1.68 30 0.543 0.214 0.650- 95 1.62 78 1.63 96 1.65 76 1.67 31 0.571 0.512 0.702- 92 1.66 95 1.67 94 1.74 100 1.76 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 0.302 0.187 0.552- 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 0.438 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 0.196 0.407 0.514- 5 1.59 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.151 0.071 0.637- 111 0.98 3 1.63 46 0.012 0.146 0.336- 16 1.62 1 1.62 47 0.896 0.230 0.658- 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 0.377 0.687 0.563- 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 1.63 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 0.185 0.865 0.520- 12 1.63 14 1.63 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 0.538 0.679- 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 0.200 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 0.921 0.428 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 0.704 0.436 0.514- 21 1.60 19 1.63 75 0.757 0.098 0.360- 15 1.62 16 1.62 76 0.668 0.097 0.651- 17 1.65 30 1.67 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.393 0.149 0.662- 30 1.63 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 0.835 0.719 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 0.886 0.978 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 0.691 0.907 0.519- 28 1.64 26 1.66 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.669 0.578 0.651- 24 1.64 31 1.66 93 0.518 0.682 0.334- 22 1.62 9 1.62 94 0.422 0.594 0.680- 10 1.71 31 1.74 95 0.564 0.342 0.694- 30 1.62 31 1.67 96 0.542 0.269 0.583- 110 0.98 30 1.65 97 0.829 0.779 0.699- 112 0.97 24 1.64 98 0.121 0.366 0.673- 113 0.98 29 1.63 99 0.170 0.645 0.627- 114 0.98 10 1.65 100 0.670 0.497 0.764- 115 1.00 31 1.76 101 0.414 0.654 0.782- 116 0.92 117 0.93 102 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 0.228 0.560- 96 0.98 111 0.082 0.014 0.619- 45 0.98 112 0.768 0.857 0.695- 97 0.97 113 0.149 0.269 0.675- 98 0.98 114 0.120 0.613 0.660- 99 0.98 115 0.768 0.526 0.769- 100 1.00 116 0.490 0.612 0.799- 101 0.92 117 0.390 0.669 0.744- 101 0.93 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 0.302643750 0.088192610 0.608795610 0.098754660 0.396363280 0.149605890 0.091750500 0.380817380 0.462496790 0.349793920 0.369705280 0.228559080 0.343311140 0.347202890 0.536433850 0.127180760 0.630044270 0.381903530 0.377937440 0.623114260 0.306591650 0.329334540 0.592069250 0.617955280 0.111841320 0.894877960 0.146512900 0.086612610 0.874849490 0.463493530 0.357945350 0.870609010 0.228424420 0.343777420 0.839358700 0.539004000 0.623120740 0.172055220 0.386659330 0.867791580 0.097768140 0.308130770 0.814063610 0.121562070 0.616681760 0.594991240 0.367865590 0.148467950 0.598344300 0.423545010 0.460915150 0.845226950 0.346413570 0.229416780 0.836312000 0.352882260 0.535848930 0.630499440 0.677681050 0.385075330 0.874189030 0.603484920 0.305004830 0.818495500 0.656585240 0.651072120 0.602297830 0.868391200 0.147530340 0.588364490 0.923737220 0.463155620 0.855324540 0.849165190 0.226365170 0.839498160 0.855848920 0.544607430 0.965045010 0.387028520 0.650690180 0.543004230 0.214311310 0.649738440 0.570620960 0.512041250 0.701821180 0.069797280 0.016076620 0.103283030 0.079711850 0.029595340 0.438419330 0.299683470 0.241616580 0.268345370 0.302198690 0.186758900 0.552216450 0.152627170 0.269535860 0.107532220 0.154396910 0.277429470 0.414920370 0.416383490 0.490435990 0.267822790 0.357001760 0.437998570 0.595036790 0.463395240 0.309782700 0.184022700 0.446654460 0.375793310 0.480591990 0.220928500 0.436366630 0.194337700 0.196203160 0.406764390 0.513684450 0.265553040 0.071117070 0.356231120 0.151295150 0.071463620 0.637445870 0.012226590 0.145558030 0.336063180 0.896442810 0.230384980 0.658258150 0.049001660 0.521195200 0.109646240 0.069113070 0.527951150 0.431203830 0.306536350 0.743015770 0.268168910 0.377143690 0.687105370 0.563277220 0.164015340 0.763477170 0.106590760 0.142258330 0.779149460 0.412061900 0.419967880 0.993107300 0.268236470 0.375286530 0.944135960 0.591480960 0.474812960 0.810262580 0.185530300 0.438054170 0.871101010 0.483574700 0.231734160 0.935842340 0.192108360 0.184869150 0.864831270 0.519644090 0.275296870 0.578229810 0.358358600 0.026943220 0.643167600 0.326922520 0.924972050 0.538433560 0.679165450 0.556186430 0.988675300 0.104451720 0.573763750 0.081122520 0.441438260 0.815651800 0.195778470 0.256427260 0.783956000 0.200304930 0.555991090 0.648713400 0.237688230 0.108214840 0.657030600 0.325555300 0.410149520 0.877298620 0.445752450 0.283496540 0.920631940 0.428354200 0.585839560 0.973337730 0.330186080 0.185833320 0.944677150 0.327359510 0.487063690 0.714486690 0.406175750 0.194487420 0.703958430 0.435898740 0.514495050 0.757023620 0.098367930 0.359767150 0.668294660 0.096854240 0.650922820 0.506479600 0.186823210 0.337860890 0.392559380 0.148812190 0.662322820 0.552418840 0.489868350 0.105659010 0.586087660 0.579892960 0.438008160 0.824376510 0.696557110 0.251368310 0.834705480 0.718657950 0.585240980 0.652829290 0.736735910 0.107450990 0.646662320 0.831590890 0.410870700 0.887787000 0.945480190 0.281512970 0.886358240 0.978082470 0.593568180 0.983325480 0.835488210 0.182805940 0.934873140 0.829467640 0.485947470 0.724993590 0.910405040 0.191573100 0.691265120 0.906875340 0.519201080 0.774439330 0.622893030 0.359716800 0.669424370 0.578158870 0.651216220 0.518404930 0.682313640 0.334156250 0.421864260 0.594449860 0.679818670 0.563865800 0.341540410 0.693675170 0.541792080 0.269037350 0.582943740 0.829232770 0.779400320 0.698872170 0.121346920 0.366078960 0.673276560 0.170261680 0.645013580 0.626992080 0.670335390 0.496835660 0.764153530 0.414057970 0.653802460 0.782489790 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 0.615065040 0.227626590 0.559819390 0.081769950 0.014443420 0.619117530 0.767837290 0.857461210 0.694815140 0.148679840 0.269315580 0.674837440 0.119781720 0.613150800 0.660407100 0.768401400 0.525769760 0.768620980 0.489644390 0.612250110 0.798714750 0.390330850 0.668888310 0.744429890 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 0.30264375 0.08819261 0.60879561 0.09875466 0.39636328 0.14960589 0.09175050 0.38081738 0.46249679 0.34979392 0.36970528 0.22855908 0.34331114 0.34720289 0.53643385 0.12718076 0.63004427 0.38190353 0.37793744 0.62311426 0.30659165 0.32933454 0.59206925 0.61795528 0.11184132 0.89487796 0.14651290 0.08661261 0.87484949 0.46349353 0.35794535 0.87060901 0.22842442 0.34377742 0.83935870 0.53900400 0.62312074 0.17205522 0.38665933 0.86779158 0.09776814 0.30813077 0.81406361 0.12156207 0.61668176 0.59499124 0.36786559 0.14846795 0.59834430 0.42354501 0.46091515 0.84522695 0.34641357 0.22941678 0.83631200 0.35288226 0.53584893 0.63049944 0.67768105 0.38507533 0.87418903 0.60348492 0.30500483 0.81849550 0.65658524 0.65107212 0.60229783 0.86839120 0.14753034 0.58836449 0.92373722 0.46315562 0.85532454 0.84916519 0.22636517 0.83949816 0.85584892 0.54460743 0.96504501 0.38702852 0.65069018 0.54300423 0.21431131 0.64973844 0.57062096 0.51204125 0.70182118 0.06979728 0.01607662 0.10328303 0.07971185 0.02959534 0.43841933 0.29968347 0.24161658 0.26834537 0.30219869 0.18675890 0.55221645 0.15262717 0.26953586 0.10753222 0.15439691 0.27742947 0.41492037 0.41638349 0.49043599 0.26782279 0.35700176 0.43799857 0.59503679 0.46339524 0.30978270 0.18402270 0.44665446 0.37579331 0.48059199 0.22092850 0.43636663 0.19433770 0.19620316 0.40676439 0.51368445 0.26555304 0.07111707 0.35623112 0.15129515 0.07146362 0.63744587 0.01222659 0.14555803 0.33606318 0.89644281 0.23038498 0.65825815 0.04900166 0.52119520 0.10964624 0.06911307 0.52795115 0.43120383 0.30653635 0.74301577 0.26816891 0.37714369 0.68710537 0.56327722 0.16401534 0.76347717 0.10659076 0.14225833 0.77914946 0.41206190 0.41996788 0.99310730 0.26823647 0.37528653 0.94413596 0.59148096 0.47481296 0.81026258 0.18553030 0.43805417 0.87110101 0.48357470 0.23173416 0.93584234 0.19210836 0.18486915 0.86483127 0.51964409 0.27529687 0.57822981 0.35835860 0.02694322 0.64316760 0.32692252 0.92497205 0.53843356 0.67916545 0.55618643 0.98867530 0.10445172 0.57376375 0.08112252 0.44143826 0.81565180 0.19577847 0.25642726 0.78395600 0.20030493 0.55599109 0.64871340 0.23768823 0.10821484 0.65703060 0.32555530 0.41014952 0.87729862 0.44575245 0.28349654 0.92063194 0.42835420 0.58583956 0.97333773 0.33018608 0.18583332 0.94467715 0.32735951 0.48706369 0.71448669 0.40617575 0.19448742 0.70395843 0.43589874 0.51449505 0.75702362 0.09836793 0.35976715 0.66829466 0.09685424 0.65092282 0.50647960 0.18682321 0.33786089 0.39255938 0.14881219 0.66232282 0.55241884 0.48986835 0.10565901 0.58608766 0.57989296 0.43800816 0.82437651 0.69655711 0.25136831 0.83470548 0.71865795 0.58524098 0.65282929 0.73673591 0.10745099 0.64666232 0.83159089 0.41087070 0.88778700 0.94548019 0.28151297 0.88635824 0.97808247 0.59356818 0.98332548 0.83548821 0.18280594 0.93487314 0.82946764 0.48594747 0.72499359 0.91040504 0.19157310 0.69126512 0.90687534 0.51920108 0.77443933 0.62289303 0.35971680 0.66942437 0.57815887 0.65121622 0.51840493 0.68231364 0.33415625 0.42186426 0.59444986 0.67981867 0.56386580 0.34154041 0.69367517 0.54179208 0.26903735 0.58294374 0.82923277 0.77940032 0.69887217 0.12134692 0.36607896 0.67327656 0.17026168 0.64501358 0.62699208 0.67033539 0.49683566 0.76415353 0.41405797 0.65380246 0.78248979 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 0.61506504 0.22762659 0.55981939 0.08176995 0.01444342 0.61911753 0.76783729 0.85746121 0.69481514 0.14867984 0.26931558 0.67483744 0.11978172 0.61315080 0.66040710 0.76840140 0.52576976 0.76862098 0.48964439 0.61225011 0.79871475 0.39033085 0.66888831 0.74442989 position of ions in cartesian coordinates (Angst): 1.23144282 1.25623588 9.04180533 3.62532164 1.19678140 7.19419868 2.94905755 0.85937701 14.26266874 0.96229701 3.86229064 3.50491892 0.89404623 3.71080641 10.83522680 3.40850389 3.60252655 5.35460899 3.34533361 3.38325607 12.56740058 1.23929002 6.13935298 8.94711369 3.68274336 6.07182475 7.18273107 3.20914114 5.76931223 14.47725855 1.08981761 8.71997720 3.43245734 0.84398099 8.52481338 10.85857810 3.48793403 8.48349279 5.35145422 3.34987719 8.17897977 12.62761323 6.07188789 1.67656112 9.05853105 8.45603885 0.95268404 7.21878908 7.93249632 1.18453971 14.44742294 5.79778504 3.58460003 3.47825962 5.83045833 4.12715811 10.79817264 8.23616187 3.37556468 5.37470291 8.14929175 3.43859766 12.55369726 6.14378830 6.60354101 9.02142161 8.51837765 5.88055018 7.14555556 7.97568207 6.39797669 15.25310928 5.86898279 8.46188174 3.45629360 5.73321187 9.00119107 10.85066166 8.33455602 8.27453734 5.30321077 8.18033871 8.33966575 12.75888860 9.40370739 3.77132975 15.24416132 5.29120698 2.08831798 15.22186426 5.56031323 4.98949379 16.44204202 0.68012703 0.15665573 2.41968178 0.77673777 0.28838646 10.27114777 2.92021163 2.35438927 6.28670946 2.94472074 1.81983848 12.93715028 1.48724799 2.62644367 2.51923044 1.50449290 2.70336153 9.72062165 4.05737397 4.77896523 6.27446662 3.47873939 4.26799823 13.94033150 4.51547151 3.01862176 4.31122493 4.35234399 3.66185027 11.25915535 2.15279800 4.25209608 4.55288145 1.91186638 3.96364238 12.03443492 2.58763380 0.69298749 8.34566869 1.47426836 0.69636438 14.93387786 0.11913981 1.41836402 7.87318064 8.73522560 2.24494497 15.42146130 0.47748786 5.07869281 2.56875702 0.67345987 5.14452495 10.10210534 2.98698829 7.24018343 6.28257541 3.67500880 6.69537460 13.19627846 1.59821796 7.43956586 2.49717422 1.38621069 7.59228167 9.65365433 4.09230141 9.67715533 6.28415818 3.65691204 9.19996292 13.85702666 4.62672942 7.89545786 4.34654450 4.26854001 8.48828699 11.32903333 2.25809181 9.11914723 4.50065318 1.80142416 8.42719264 12.17405545 2.68258080 5.63445630 8.39551061 0.26254336 6.26723091 7.65903618 9.01322365 5.24666891 15.91127083 5.41965855 9.63396850 2.44706147 5.59093758 0.79048379 10.34187430 7.94797215 1.90772806 6.00749579 7.63911813 1.95183534 13.02558134 6.32127096 2.31611017 2.53522264 6.40231642 3.17231502 9.60885171 8.54867849 4.34355451 6.64166622 8.97093223 4.17402040 13.72486174 9.48451431 3.21743882 4.35364355 9.20523645 3.18989582 11.41077227 6.96218694 3.95790648 4.55638904 6.85959621 4.24753681 12.05342539 7.37668040 0.95852859 8.42850966 6.51207702 0.94377871 15.24961153 4.93529930 1.82046514 7.91529682 3.82522422 1.45007360 15.51668708 5.38294595 4.77343396 2.47534548 5.71102571 5.65066257 10.26151501 8.03298851 6.78747538 5.88897633 8.13363730 7.00283304 13.71083840 6.36137751 7.17899046 2.51732741 6.30128458 8.10328774 9.62574728 8.65088062 9.21306153 6.59519578 8.63695833 9.53074857 13.90592538 9.58183814 8.14126447 4.28271906 9.10970304 8.08259811 11.38462182 7.06456954 8.87127804 4.48811328 6.73590853 8.83688351 12.16367676 7.54638465 6.06966901 8.42733008 6.52308528 5.63376504 15.25648521 5.05150353 6.64868245 7.82850569 4.11078035 5.79250966 15.92657426 5.49448879 3.32807905 16.25119991 5.27939540 2.62158603 13.65701940 8.08030947 7.59472613 16.37295356 1.18244322 3.56719053 15.77330780 1.65908429 6.28521873 14.68896981 6.53196255 4.84132566 17.90234437 4.03471336 6.37086039 18.33192040 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 5.99339057 2.21806633 13.11526953 0.79679256 0.14074131 14.50448738 7.48205226 8.35537642 16.27790676 1.44878394 2.62429719 15.80987560 1.16719141 5.97473760 15.47180621 7.48754913 5.12326879 18.00700636 4.77125162 5.96596099 18.71203357 3.80350871 6.51786174 17.44026525 -------------------------------------------------------------------------------------------------------- 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 426160. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12094. 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 1356 (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) : 0.4229869E+04 (-0.2385853E+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 = 45930.31432046 -Hartree energ DENC = -76045.30219167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.53228384 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02861159 eigenvalues EBANDS = -1927.76384175 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4229.86909889 eV energy without entropy = 4229.84048730 energy(sigma->0) = 4229.85956169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4658203E+04 (-0.4563977E+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 = 45930.31432046 -Hartree energ DENC = -76045.30219167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.53228384 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00688769 eigenvalues EBANDS = -6585.94544906 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.33423233 eV energy without entropy = -428.34112002 energy(sigma->0) = -428.33652822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5133525E+03 (-0.5110858E+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 = 45930.31432046 -Hartree energ DENC = -76045.30219167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.53228384 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01466403 eigenvalues EBANDS = -7099.30573670 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -941.68674363 eV energy without entropy = -941.70140766 energy(sigma->0) = -941.69163164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1230951E+02 (-0.1226206E+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 = 45930.31432046 -Hartree energ DENC = -76045.30219167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.53228384 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01447618 eigenvalues EBANDS = -7111.61505647 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.99625126 eV energy without entropy = -954.01072743 energy(sigma->0) = -954.00107665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4053523E+00 (-0.4047786E+00) number of electron 559.9999944 magnetization augmentation part 51.9135798 magnetization Broyden mixing: rms(total) = 0.81020E+01 rms(broyden)= 0.80963E+01 rms(prec ) = 0.84155E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.31432046 -Hartree energ DENC = -76045.30219167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.53228384 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01439439 eigenvalues EBANDS = -7112.02032697 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.40160354 eV energy without entropy = -954.41599793 energy(sigma->0) = -954.40640167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1084482E+03 (-0.4722489E+02) number of electron 559.9999955 magnetization augmentation part 42.2386843 magnetization Broyden mixing: rms(total) = 0.37551E+01 rms(broyden)= 0.37528E+01 rms(prec ) = 0.37877E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1299 1.1299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.31432046 -Hartree energ DENC = -77353.43612855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.48660538 PAW double counting = 45740.10944709 -45343.46172519 entropy T*S EENTRO = 0.02600886 eigenvalues EBANDS = -5755.70906185 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.95336280 eV energy without entropy = -845.97937166 energy(sigma->0) = -845.96203242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4244679E+00 (-0.1447221E+01) number of electron 559.9999956 magnetization augmentation part 41.5652007 magnetization Broyden mixing: rms(total) = 0.14581E+01 rms(broyden)= 0.14579E+01 rms(prec ) = 0.14861E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2712 1.2712 1.2712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.31432046 -Hartree energ DENC = -77560.87290172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.40663759 PAW double counting = 65132.40304604 -64735.38455811 entropy T*S EENTRO = 0.02680923 eigenvalues EBANDS = -5559.13941938 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.52889490 eV energy without entropy = -845.55570413 energy(sigma->0) = -845.53783131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.3237496E+00 (-0.9500605E-01) number of electron 559.9999956 magnetization augmentation part 41.7739768 magnetization Broyden mixing: rms(total) = 0.60177E+00 rms(broyden)= 0.60175E+00 rms(prec ) = 0.61933E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5571 1.0844 1.0844 2.5025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.31432046 -Hartree energ DENC = -77659.60283424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.29464755 PAW double counting = 74915.20259258 -74518.24177350 entropy T*S EENTRO = 0.03990527 eigenvalues EBANDS = -5463.92917444 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.20514533 eV energy without entropy = -845.24505059 energy(sigma->0) = -845.21844708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.7023189E-01 (-0.4223213E-01) number of electron 559.9999956 magnetization augmentation part 41.7042107 magnetization Broyden mixing: rms(total) = 0.13528E+00 rms(broyden)= 0.13468E+00 rms(prec ) = 0.15119E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3417 2.5074 1.1025 1.1025 0.6544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.31432046 -Hartree energ DENC = -77790.07816733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.19045894 PAW double counting = 82748.07621765 -82351.68903300 entropy T*S EENTRO = 0.09958133 eigenvalues EBANDS = -5338.76546248 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.13491344 eV energy without entropy = -845.23449477 energy(sigma->0) = -845.16810722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3399 total energy-change (2. order) :-0.8568612E-02 (-0.2475172E-01) number of electron 559.9999956 magnetization augmentation part 41.6810385 magnetization Broyden mixing: rms(total) = 0.15288E+00 rms(broyden)= 0.15144E+00 rms(prec ) = 0.17321E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2388 2.5196 1.3561 1.0189 1.0189 0.2807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.31432046 -Hartree energ DENC = -77805.00323510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.47040490 PAW double counting = 82533.18538062 -82136.78671260 entropy T*S EENTRO = 0.09919137 eigenvalues EBANDS = -5324.14000271 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.14348205 eV energy without entropy = -845.24267343 energy(sigma->0) = -845.17654584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3372 total energy-change (2. order) :-0.1897705E-01 (-0.7338893E-03) number of electron 559.9999956 magnetization augmentation part 41.6731226 magnetization Broyden mixing: rms(total) = 0.12917E+00 rms(broyden)= 0.12766E+00 rms(prec ) = 0.14316E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1160 2.5299 1.5239 1.0253 1.0253 0.3936 0.1979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.31432046 -Hartree energ DENC = -77822.08650386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.70917397 PAW double counting = 82299.33435354 -81902.89806834 entropy T*S EENTRO = 0.09070410 eigenvalues EBANDS = -5307.34360997 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.16245911 eV energy without entropy = -845.25316321 energy(sigma->0) = -845.19269381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) : 0.2058343E-01 (-0.2370792E-02) number of electron 559.9999955 magnetization augmentation part 41.6692311 magnetization Broyden mixing: rms(total) = 0.12689E+00 rms(broyden)= 0.12669E+00 rms(prec ) = 0.14247E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0470 2.5319 1.6637 1.0348 1.0348 0.3964 0.3964 0.2713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.31432046 -Hartree energ DENC = -77830.89913555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.82091078 PAW double counting = 82166.81076345 -81770.34058436 entropy T*S EENTRO = 0.10715242 eigenvalues EBANDS = -5298.67247388 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.14187568 eV energy without entropy = -845.24902810 energy(sigma->0) = -845.17759315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3471 total energy-change (2. order) : 0.1395758E-01 (-0.3963041E-02) number of electron 559.9999956 magnetization augmentation part 41.6679337 magnetization Broyden mixing: rms(total) = 0.89280E-01 rms(broyden)= 0.89113E-01 rms(prec ) = 0.10481E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0592 2.5605 1.7927 1.0299 1.0299 0.7576 0.7576 0.2727 0.2727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.31432046 -Hartree energ DENC = -77834.62099690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.87846174 PAW double counting = 82074.39544384 -81677.90189614 entropy T*S EENTRO = 0.10876126 eigenvalues EBANDS = -5295.01918334 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.12791809 eV energy without entropy = -845.23667936 energy(sigma->0) = -845.16417185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3750 total energy-change (2. order) :-0.1715942E-01 (-0.9627542E-02) number of electron 559.9999957 magnetization augmentation part 41.6758474 magnetization Broyden mixing: rms(total) = 0.19984E+00 rms(broyden)= 0.19784E+00 rms(prec ) = 0.22538E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0430 2.5788 2.0587 1.0293 1.0293 0.9216 0.5701 0.5701 0.3969 0.2323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.31432046 -Hartree energ DENC = -77842.93879011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.94120417 PAW double counting = 81972.58890081 -81576.05007366 entropy T*S EENTRO = 0.10668883 eigenvalues EBANDS = -5286.82449901 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.14507751 eV energy without entropy = -845.25176634 energy(sigma->0) = -845.18064046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) : 0.3026792E-01 (-0.9136673E-03) number of electron 559.9999955 magnetization augmentation part 41.6745213 magnetization Broyden mixing: rms(total) = 0.71340E-01 rms(broyden)= 0.67860E-01 rms(prec ) = 0.79805E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9866 2.5635 2.1194 1.0181 1.0181 0.8704 0.6326 0.6326 0.3914 0.3914 0.2289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.31432046 -Hartree energ DENC = -77855.24927861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.01466513 PAW double counting = 81853.78433701 -81457.21821486 entropy T*S EENTRO = 0.12380771 eigenvalues EBANDS = -5274.60161743 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.11480960 eV energy without entropy = -845.23861730 energy(sigma->0) = -845.15607883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2967 total energy-change (2. order) :-0.7763727E-02 (-0.6052889E-03) number of electron 559.9999955 magnetization augmentation part 41.6730687 magnetization Broyden mixing: rms(total) = 0.66288E-01 rms(broyden)= 0.66156E-01 rms(prec ) = 0.77466E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0168 2.5781 2.3223 1.0620 1.0620 0.9105 0.9105 0.8994 0.4094 0.4094 0.3901 0.2313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.31432046 -Hartree energ DENC = -77859.24375146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.03106716 PAW double counting = 81823.54747826 -81426.97289719 entropy T*S EENTRO = 0.12627314 eigenvalues EBANDS = -5270.64223469 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.12257332 eV energy without entropy = -845.24884646 energy(sigma->0) = -845.16466437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3489 total energy-change (2. order) :-0.5042886E-03 (-0.5662709E-03) number of electron 559.9999955 magnetization augmentation part 41.6733453 magnetization Broyden mixing: rms(total) = 0.83133E-01 rms(broyden)= 0.83060E-01 rms(prec ) = 0.94536E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0256 2.6777 2.4914 1.1500 1.1500 1.0823 1.0823 0.8177 0.4514 0.4514 0.2304 0.3614 0.3614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.31432046 -Hartree energ DENC = -77867.87472536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.07526676 PAW double counting = 81786.75173334 -81390.15745713 entropy T*S EENTRO = 0.13085692 eigenvalues EBANDS = -5262.08024359 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.12307761 eV energy without entropy = -845.25393453 energy(sigma->0) = -845.16669658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3435 total energy-change (2. order) : 0.1310705E-02 (-0.3327676E-03) number of electron 559.9999955 magnetization augmentation part 41.6744074 magnetization Broyden mixing: rms(total) = 0.77494E-01 rms(broyden)= 0.77470E-01 rms(prec ) = 0.88077E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0268 2.9565 2.4779 1.1066 1.1066 1.2186 1.1555 0.9808 0.4726 0.4726 0.4098 0.4098 0.2311 0.3498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.31432046 -Hartree energ DENC = -77874.01161354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.10793605 PAW double counting = 81771.73972863 -81375.13211834 entropy T*S EENTRO = 0.13263890 eigenvalues EBANDS = -5255.98983006 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.12176691 eV energy without entropy = -845.25440581 energy(sigma->0) = -845.16597987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3615 total energy-change (2. order) : 0.1293584E-02 (-0.1511683E-02) number of electron 559.9999955 magnetization augmentation part 41.6761000 magnetization Broyden mixing: rms(total) = 0.34434E-01 rms(broyden)= 0.33859E-01 rms(prec ) = 0.38038E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0180 3.1525 2.5089 1.2123 1.2123 1.1377 1.1377 1.0269 0.5440 0.5440 0.4469 0.4469 0.3800 0.2309 0.2715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.31432046 -Hartree energ DENC = -77879.73456541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.12820500 PAW double counting = 81782.71662952 -81386.09900588 entropy T*S EENTRO = 0.12987707 eigenvalues EBANDS = -5250.29310507 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.12047332 eV energy without entropy = -845.25035039 energy(sigma->0) = -845.16376568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.2284349E-02 (-0.4092700E-03) number of electron 559.9999955 magnetization augmentation part 41.6761449 magnetization Broyden mixing: rms(total) = 0.22240E-01 rms(broyden)= 0.22146E-01 rms(prec ) = 0.25105E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0146 2.9886 2.6108 1.7349 1.1168 1.1168 1.0961 0.8064 0.6567 0.6567 0.5981 0.4699 0.4699 0.3844 0.2310 0.2821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.31432046 -Hartree energ DENC = -77882.15040963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.13741001 PAW double counting = 81769.46536464 -81372.84411182 entropy T*S EENTRO = 0.13260630 eigenvalues EBANDS = -5247.89510862 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.12275767 eV energy without entropy = -845.25536397 energy(sigma->0) = -845.16695977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.2692151E-02 (-0.4569996E-03) number of electron 559.9999956 magnetization augmentation part 41.6756847 magnetization Broyden mixing: rms(total) = 0.28079E-01 rms(broyden)= 0.27797E-01 rms(prec ) = 0.33489E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0597 3.4675 2.6204 2.0870 0.9903 0.9903 1.0184 1.0184 1.0299 0.9362 0.4663 0.4663 0.4880 0.4880 0.3811 0.2310 0.2760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.31432046 -Hartree energ DENC = -77885.03066999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.14055572 PAW double counting = 81801.19252504 -81404.57503655 entropy T*S EENTRO = 0.13094077 eigenvalues EBANDS = -5245.01525628 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.12544982 eV energy without entropy = -845.25639059 energy(sigma->0) = -845.16909675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) :-0.1804485E-02 (-0.9298030E-04) number of electron 559.9999955 magnetization augmentation part 41.6752925 magnetization Broyden mixing: rms(total) = 0.19740E-01 rms(broyden)= 0.19734E-01 rms(prec ) = 0.23319E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0799 3.6650 2.6251 2.2303 1.2576 1.2576 1.0474 1.0474 0.9428 0.9428 0.4692 0.4692 0.5165 0.5165 0.4760 0.3847 0.2310 0.2789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.31432046 -Hartree energ DENC = -77889.74230984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.15369048 PAW double counting = 81809.65045790 -81413.03209013 entropy T*S EENTRO = 0.13329402 eigenvalues EBANDS = -5240.32178819 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.12725431 eV energy without entropy = -845.26054833 energy(sigma->0) = -845.17168565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3345 total energy-change (2. order) :-0.1048055E-02 (-0.1966862E-03) number of electron 559.9999955 magnetization augmentation part 41.6743975 magnetization Broyden mixing: rms(total) = 0.50870E-02 rms(broyden)= 0.48531E-02 rms(prec ) = 0.58611E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0808 3.6418 2.7516 2.1647 1.4545 1.1912 1.1912 0.9503 0.9503 0.9445 0.6774 0.6774 0.4672 0.4672 0.5158 0.5158 0.3839 0.2310 0.2786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.31432046 -Hartree energ DENC = -77892.66335570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.15907261 PAW double counting = 81815.69289645 -81419.07740788 entropy T*S EENTRO = 0.13570675 eigenvalues EBANDS = -5237.40670604 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.12830236 eV energy without entropy = -845.26400911 energy(sigma->0) = -845.17353795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.8963261E-03 (-0.5553778E-04) number of electron 559.9999955 magnetization augmentation part 41.6741988 magnetization Broyden mixing: rms(total) = 0.64655E-02 rms(broyden)= 0.63975E-02 rms(prec ) = 0.75139E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0998 3.8080 2.6965 2.2310 2.2310 0.9223 0.9223 1.0761 1.0761 0.9136 0.9136 0.7747 0.4683 0.4683 0.5169 0.5169 0.4679 0.3841 0.2310 0.2783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.31432046 -Hartree energ DENC = -77893.82886969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.15884043 PAW double counting = 81814.82451000 -81418.21174768 entropy T*S EENTRO = 0.13643978 eigenvalues EBANDS = -5236.23986298 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.12919869 eV energy without entropy = -845.26563847 energy(sigma->0) = -845.17467861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5499512E-03 (-0.9740876E-05) number of electron 559.9999955 magnetization augmentation part 41.6740276 magnetization Broyden mixing: rms(total) = 0.68048E-02 rms(broyden)= 0.67974E-02 rms(prec ) = 0.79830E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1559 4.7453 2.7680 2.4457 1.7027 1.7027 0.9891 0.9891 1.0609 1.0609 0.7741 0.7741 0.7254 0.4685 0.4685 0.5350 0.5350 0.4791 0.3837 0.2310 0.2784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.31432046 -Hartree energ DENC = -77894.90966360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.16105475 PAW double counting = 81815.23587828 -81418.62483290 entropy T*S EENTRO = 0.13677883 eigenvalues EBANDS = -5235.16045545 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.12974864 eV energy without entropy = -845.26652747 energy(sigma->0) = -845.17534158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2742 total energy-change (2. order) :-0.4306488E-03 (-0.2024507E-04) number of electron 559.9999955 magnetization augmentation part 41.6743324 magnetization Broyden mixing: rms(total) = 0.61539E-02 rms(broyden)= 0.60889E-02 rms(prec ) = 0.68955E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2307 6.1033 2.8093 2.4965 1.6601 1.6601 1.0684 1.0684 1.1609 1.0260 1.0260 0.9070 0.9070 0.4685 0.4685 0.5317 0.5317 0.5668 0.4905 0.3836 0.2310 0.2784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.31432046 -Hartree energ DENC = -77895.84227209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.16136198 PAW double counting = 81819.79391715 -81423.18388752 entropy T*S EENTRO = 0.13639243 eigenvalues EBANDS = -5234.22718270 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.13017929 eV energy without entropy = -845.26657172 energy(sigma->0) = -845.17564343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) :-0.4098731E-03 (-0.7446231E-05) number of electron 559.9999955 magnetization augmentation part 41.6744621 magnetization Broyden mixing: rms(total) = 0.40440E-02 rms(broyden)= 0.40415E-02 rms(prec ) = 0.45502E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2537 6.5140 2.7839 2.4910 1.7652 1.7652 1.7351 1.0161 1.0161 1.0607 1.0607 0.8498 0.8498 0.4685 0.4685 0.5343 0.5343 0.6481 0.6481 0.4785 0.3836 0.2310 0.2784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.31432046 -Hartree energ DENC = -77897.04817016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.16268084 PAW double counting = 81821.11018394 -81424.50119509 entropy T*S EENTRO = 0.13680714 eigenvalues EBANDS = -5233.02238728 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.13058916 eV energy without entropy = -845.26739630 energy(sigma->0) = -845.17619154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2058 total energy-change (2. order) :-0.1131293E-03 (-0.3010327E-05) number of electron 559.9999955 magnetization augmentation part 41.6743193 magnetization Broyden mixing: rms(total) = 0.13310E-02 rms(broyden)= 0.12818E-02 rms(prec ) = 0.14785E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2512 6.7571 2.8983 2.5578 1.8009 1.8009 1.6118 1.0468 1.0468 0.9572 0.9572 0.8700 0.8700 0.8255 0.8255 0.4685 0.4685 0.5321 0.5321 0.5755 0.4822 0.3836 0.2310 0.2784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.31432046 -Hartree energ DENC = -77897.23541231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.16362306 PAW double counting = 81820.96411840 -81424.35564416 entropy T*S EENTRO = 0.13688707 eigenvalues EBANDS = -5232.83576581 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.13070229 eV energy without entropy = -845.26758936 energy(sigma->0) = -845.17633131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2049 total energy-change (2. order) :-0.7978615E-04 (-0.8620676E-06) number of electron 559.9999955 magnetization augmentation part 41.6742858 magnetization Broyden mixing: rms(total) = 0.74742E-03 rms(broyden)= 0.72686E-03 rms(prec ) = 0.91422E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3134 7.0787 2.9734 2.5142 2.2199 2.2199 1.3148 1.3148 1.2563 1.0456 1.0456 1.0423 1.0423 0.8513 0.8513 0.7859 0.4685 0.4685 0.5327 0.5327 0.5880 0.4817 0.3836 0.2310 0.2784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.31432046 -Hartree energ DENC = -77897.30572014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.16319805 PAW double counting = 81822.15286932 -81425.54456119 entropy T*S EENTRO = 0.13682057 eigenvalues EBANDS = -5232.76488014 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.13078208 eV energy without entropy = -845.26760264 energy(sigma->0) = -845.17638893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.6150283E-04 (-0.8078961E-06) number of electron 559.9999955 magnetization augmentation part 41.6743320 magnetization Broyden mixing: rms(total) = 0.32661E-03 rms(broyden)= 0.31957E-03 rms(prec ) = 0.38898E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3304 7.3007 3.4213 2.5761 1.8644 1.8644 1.7039 1.7039 1.0367 1.0367 1.1557 1.1557 0.8749 0.8749 0.9461 0.9461 0.8381 0.4685 0.4685 0.5327 0.5327 0.5823 0.4820 0.3836 0.2310 0.2784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.31432046 -Hartree energ DENC = -77897.29958530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.16270794 PAW double counting = 81822.29341074 -81425.68446319 entropy T*S EENTRO = 0.13662296 eigenvalues EBANDS = -5232.77102817 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.13084358 eV energy without entropy = -845.26746654 energy(sigma->0) = -845.17638457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2680452E-04 (-0.7573868E-06) number of electron 559.9999955 magnetization augmentation part 41.6743564 magnetization Broyden mixing: rms(total) = 0.56048E-03 rms(broyden)= 0.55803E-03 rms(prec ) = 0.62955E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2909 7.2865 3.4593 2.5726 1.9300 1.9300 1.9229 1.0306 1.0306 1.2966 1.0840 1.0840 1.0786 1.0786 0.8745 0.8745 0.8010 0.4685 0.4685 0.5327 0.5327 0.5828 0.4820 0.3836 0.2310 0.2784 0.2683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.31432046 -Hartree energ DENC = -77897.31054604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.16271666 PAW double counting = 81821.93817766 -81425.32912955 entropy T*S EENTRO = 0.13655384 eigenvalues EBANDS = -5232.76013442 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.13087038 eV energy without entropy = -845.26742422 energy(sigma->0) = -845.17638833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.1336564E-05 (-0.2019117E-06) number of electron 559.9999955 magnetization augmentation part 41.6743564 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.31432046 -Hartree energ DENC = -77897.32363043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.16282732 PAW double counting = 81821.81780054 -81425.20880051 entropy T*S EENTRO = 0.13658905 eigenvalues EBANDS = -5232.74714914 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.13087172 eV energy without entropy = -845.26746077 energy(sigma->0) = -845.17640140 -------------------------------------------------------------------------------------------------------- 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 -90.1548 2 -90.1663 3 -90.2034 4 -89.9312 5 -89.9859 6 -90.1395 7 -90.3680 8 -90.0620 9 -90.1067 10 -90.3365 11 -89.9283 12 -90.3161 13 -90.1373 14 -90.2655 15 -90.3021 16 -90.1219 17 -91.1129 18 -89.9338 19 -90.2695 20 -90.1008 21 -90.3837 22 -90.0835 23 -90.0245 24 -90.6731 25 -89.9332 26 -90.4464 27 -90.1121 28 -91.1123 29 -90.7767 30 -90.5442 31 -91.1945 32 -75.4834 33 -76.1719 34 -76.0332 35 -76.0586 36 -76.4623 37 -75.9883 38 -76.0202 39 -75.7732 40 -76.0157 41 -76.1579 42 -76.0316 43 -75.7350 44 -76.0319 45 -76.3249 46 -75.9998 47 -76.6877 48 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0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -23.6193762 -27.4222173 -42.6730704 9.5347785 3.5478238 -4.7210480 in kB -17.0116582 -19.7506227 -30.7349220 6.8673445 2.5552904 -3.4002954 external PRESSURE = -22.4990676 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.825E-03 -.755E-03 0.428E+02 -.452E+02 -.734E+02 -.453E+02 0.468E+02 0.622E+02 0.289E+01 -.174E+01 0.895E+01 0.460E-03 -.546E-03 0.160E-02 ----------------------------------------------------------------------------------------------- -.122E+03 -.595E+02 0.751E+02 0.355E-12 0.732E-12 -.138E-11 0.123E+03 0.595E+02 -.751E+02 -.912E-02 0.633E-02 0.565E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.23144 1.25624 9.04181 -0.029157 0.067926 0.002931 3.62532 1.19678 7.19420 -0.077948 -0.047330 -0.000562 2.94906 0.85938 14.26267 -0.008817 -0.078417 -0.018170 0.96230 3.86229 3.50492 -0.017984 -0.024631 0.057572 0.89405 3.71081 10.83523 -0.198862 0.426585 -0.759121 3.40850 3.60253 5.35461 0.003024 0.018469 0.050800 3.34533 3.38326 12.56740 0.170803 0.105587 0.090900 1.23929 6.13935 8.94711 -0.085729 -0.191437 0.106495 3.68274 6.07182 7.18273 -0.005123 0.004594 0.103921 3.20914 5.76931 14.47726 0.278807 -0.246943 0.054056 1.08982 8.71998 3.43246 0.015817 -0.032412 0.047064 0.84398 8.52481 10.85858 0.248927 -0.105921 -0.169345 3.48793 8.48349 5.35145 -0.005901 -0.043958 0.066340 3.34988 8.17898 12.62761 0.064957 -0.051706 -0.057635 6.07189 1.67656 9.05853 0.054990 -0.076067 -0.255509 8.45604 0.95268 7.21879 0.100283 -0.006271 -0.039845 7.93250 1.18454 14.44742 -0.058442 -0.019721 -0.023241 5.79779 3.58460 3.47826 0.013928 -0.001415 0.023839 5.83046 4.12716 10.79817 -0.289849 0.879978 -0.310453 8.23616 3.37556 5.37470 0.024795 0.027468 0.090121 8.14929 3.43860 12.55370 0.035832 -0.014492 -0.077954 6.14379 6.60354 9.02142 -0.035062 -0.096288 0.067770 8.51838 5.88055 7.14556 0.044841 0.028488 0.085792 7.97568 6.39798 15.25311 -0.459036 -0.146026 -0.082993 5.86898 8.46188 3.45629 0.009627 -0.004126 0.040256 5.73321 9.00119 10.85066 0.347621 -0.635399 0.465558 8.33456 8.27454 5.30321 0.006396 -0.027034 0.102883 8.18034 8.33967 12.75889 0.026440 0.110141 -0.134435 9.40371 3.77133 15.24416 0.044917 -0.081487 0.014313 5.29121 2.08832 15.22186 -0.059330 0.519258 0.257857 5.56031 4.98949 16.44204 1.679374 -1.058081 -0.541391 0.68013 0.15666 2.41968 -0.012407 -0.014439 -0.015899 0.77674 0.28839 10.27115 -0.113509 -0.004744 -0.043642 2.92021 2.35439 6.28671 0.003559 0.031655 -0.010650 2.94472 1.81984 12.93715 -0.040868 0.032234 -0.068480 1.48725 2.62644 2.51923 0.006178 0.016332 -0.022177 1.50449 2.70336 9.72062 -0.023243 -0.116698 -0.016027 4.05737 4.77897 6.27447 0.015070 -0.103317 -0.057426 3.47874 4.26800 13.94033 0.046834 -0.072104 0.054462 4.51547 3.01862 4.31122 0.054406 -0.021807 -0.034757 4.35234 3.66185 11.25916 -0.594764 -0.688396 1.312410 2.15280 4.25210 4.55288 -0.068430 0.019028 -0.040080 1.91187 3.96364 12.03443 0.040683 -0.013182 0.071101 2.58763 0.69299 8.34567 0.041230 -0.003114 -0.023775 1.47427 0.69636 14.93388 -0.053384 0.010750 -0.006354 0.11914 1.41836 7.87318 -0.033410 0.024810 -0.023336 8.73523 2.24494 15.42146 0.021467 0.054154 0.030184 0.47749 5.07869 2.56876 0.004823 -0.012677 -0.005829 0.67346 5.14452 10.10211 -0.265512 0.141011 -0.396656 2.98699 7.24018 6.28258 -0.017954 0.082659 -0.062303 3.67501 6.69537 13.19628 0.172819 0.071944 0.374170 1.59822 7.43957 2.49717 0.001699 0.000731 -0.008000 1.38621 7.59228 9.65365 -0.025467 0.134299 0.096901 4.09230 9.67716 6.28416 0.017477 -0.054538 -0.029860 3.65691 9.19996 13.85703 -0.007042 -0.042675 -0.031968 4.62673 7.89546 4.34654 0.047444 0.012000 -0.025736 4.26854 8.48829 11.32903 0.128034 0.019583 -0.086240 2.25809 9.11915 4.50065 -0.058244 0.026168 -0.034603 1.80142 8.42719 12.17406 0.115597 -0.059624 0.074244 2.68258 5.63446 8.39551 0.050844 0.023587 -0.059531 0.26254 6.26723 7.65904 0.000858 0.052848 -0.062837 9.01322 5.24667 15.91127 -0.082770 0.117272 0.011881 5.41966 9.63397 2.44706 0.022562 -0.016897 -0.007214 5.59094 0.79048 10.34187 0.063689 -0.056112 0.265260 7.94797 1.90773 6.00750 -0.027595 0.056096 -0.017631 7.63912 1.95184 13.02558 0.043990 0.020276 0.005516 6.32127 2.31611 2.53522 -0.015759 0.004840 -0.013262 6.40232 3.17232 9.60885 0.072655 -0.039706 0.221696 8.54868 4.34355 6.64167 -0.023088 -0.109034 -0.086513 8.97093 4.17402 13.72486 0.058667 0.047255 0.058610 9.48451 3.21744 4.35364 0.082708 -0.019244 -0.069405 9.20524 3.18990 11.41077 1.045678 -0.313576 -1.688123 6.96219 3.95791 4.55639 -0.062058 0.018416 -0.040447 6.85960 4.24754 12.05343 0.068012 -0.009824 0.029514 7.37668 0.95853 8.42851 -0.114384 0.030496 0.089171 6.51208 0.94378 15.24961 -0.136378 0.090729 0.008420 4.93530 1.82047 7.91530 0.060322 0.021169 0.074852 3.82522 1.45007 15.51669 0.176485 -0.021511 -0.021034 5.38295 4.77343 2.47535 0.008443 0.001866 -0.024335 5.71103 5.65066 10.26152 -0.198701 0.038384 -0.308022 8.03299 6.78748 5.88898 -0.024982 0.080318 -0.065484 8.13364 7.00283 13.71084 0.158343 -0.140782 0.213837 6.36138 7.17899 2.51733 0.013263 0.015661 -0.006889 6.30128 8.10329 9.62575 -0.021151 0.138055 -0.017900 8.65088 9.21306 6.59520 -0.000978 -0.061694 -0.051740 8.63696 9.53075 13.90593 0.043867 0.029110 0.009710 9.58184 8.14126 4.28272 0.089070 -0.004005 -0.062852 9.10970 8.08260 11.38462 -0.782194 0.364432 1.719168 7.06457 8.87128 4.48811 -0.076536 0.047989 -0.060532 6.73591 8.83688 12.16368 0.079415 -0.010283 0.052048 7.54638 6.06967 8.42733 -0.030914 -0.006516 -0.000217 6.52309 5.63377 15.25649 0.102848 0.147266 0.282547 5.05150 6.64868 7.82851 -0.012441 0.022245 -0.061729 4.11078 5.79251 15.92657 0.347199 -0.631370 -0.264458 5.49449 3.32808 16.25120 -0.424976 0.555804 -0.270601 5.27940 2.62159 13.65702 -0.022887 -0.166034 0.018587 8.08031 7.59473 16.37295 0.015641 -0.114201 -0.059301 1.18244 3.56719 15.77331 -0.022631 -0.044788 -0.032927 1.65908 6.28522 14.68897 0.685327 -0.066981 0.444677 6.53196 4.84133 17.90234 -1.045905 1.041336 -0.815856 4.03471 6.37086 18.33192 -2.858417 1.507715 3.088858 0.98784 1.10046 2.51593 0.000399 0.004410 -0.000139 1.92887 2.91052 1.70251 0.008921 -0.012935 0.005537 0.91756 5.97300 2.56970 0.002450 0.004476 0.002369 2.02938 7.68826 1.66312 0.002898 -0.015022 0.016617 5.75480 0.82636 2.53414 0.001751 -0.006189 -0.017918 6.69750 2.58163 1.68004 0.000077 -0.007569 0.012039 5.75744 5.69562 2.54052 0.006762 0.003776 -0.000101 6.75099 7.43171 1.66419 0.005744 -0.017159 0.014933 5.99339 2.21807 13.11527 -0.004340 -0.021261 -0.054641 0.79679 0.14074 14.50449 -0.098142 -0.045995 -0.030883 7.48205 8.35538 16.27791 0.031136 0.000507 -0.015532 1.44878 2.62430 15.80988 0.006343 0.030410 -0.006128 1.16719 5.97474 15.47181 0.017354 -0.009593 0.084462 7.48755 5.12327 18.00701 -1.462351 0.117194 -0.642429 4.77125 5.96596 18.71203 2.522109 -1.173692 0.222556 3.80351 6.51786 17.44027 0.410524 -0.161342 -2.243740 ----------------------------------------------------------------------------------- total drift: 0.055587 0.052944 0.055302 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.1308717205 eV energy without entropy= -845.2674607704 energy(sigma->0) = -845.17640140 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.990 0.506 2.127 4 0.627 0.982 0.504 2.113 5 0.624 0.998 0.532 2.154 6 0.619 0.975 0.509 2.103 7 0.605 0.925 0.471 2.000 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.618 0.937 0.462 2.018 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.120 13 0.619 0.974 0.508 2.102 14 0.624 0.986 0.515 2.124 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.952 0.476 2.049 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.130 20 0.617 0.981 0.520 2.118 21 0.636 1.032 0.558 2.226 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.617 0.933 0.457 2.006 25 0.629 0.983 0.501 2.112 26 0.616 0.967 0.503 2.086 27 0.617 0.981 0.519 2.116 28 0.601 0.900 0.439 1.940 29 0.623 0.955 0.473 2.052 30 0.626 0.968 0.486 2.080 31 0.599 0.844 0.382 1.825 32 1.239 2.972 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.988 0.006 4.228 35 1.236 2.977 0.006 4.219 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.235 3.003 0.006 4.244 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 2.992 0.006 4.232 45 1.240 2.972 0.010 4.221 46 1.230 3.006 0.005 4.241 47 1.236 2.960 0.006 4.202 48 1.239 2.972 0.009 4.220 49 1.232 3.000 0.005 4.237 50 1.234 2.988 0.006 4.228 51 1.237 2.982 0.006 4.224 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.234 56 1.235 2.990 0.006 4.231 57 1.232 3.001 0.005 4.238 58 1.234 2.992 0.005 4.231 59 1.233 2.994 0.005 4.233 60 1.235 2.990 0.006 4.231 61 1.233 3.002 0.005 4.240 62 1.241 2.949 0.006 4.196 63 1.239 2.971 0.009 4.219 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 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 3.005 0.005 4.240 72 1.233 3.021 0.006 4.259 73 1.233 2.995 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.231 3.006 0.005 4.242 76 1.241 2.951 0.007 4.199 77 1.231 3.005 0.005 4.241 78 1.245 2.970 0.008 4.222 79 1.239 2.973 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.229 2.972 0.005 4.206 83 1.238 2.972 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 3.000 0.005 4.237 86 1.234 2.950 0.005 4.189 87 1.229 3.008 0.004 4.242 88 1.238 2.960 0.006 4.203 89 1.233 2.993 0.005 4.232 90 1.229 2.981 0.004 4.215 91 1.231 3.009 0.005 4.245 92 1.241 2.968 0.006 4.215 93 1.230 3.008 0.005 4.243 94 1.238 2.927 0.005 4.169 95 1.232 2.975 0.005 4.212 96 1.246 2.980 0.011 4.237 97 1.244 2.952 0.011 4.207 98 1.246 2.956 0.011 4.213 99 1.246 2.949 0.010 4.206 100 1.238 2.907 0.008 4.153 101 1.230 3.029 0.014 4.273 102 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 0.155 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.157 115 0.142 0.005 0.000 0.147 116 0.164 0.008 0.001 0.172 117 0.158 0.008 0.001 0.167 -------------------------------------------------- tot 108.09 239.10 15.97 363.17 total amount of memory used by VASP MPI-rank0 426160. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12094. 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): 1084.771 User time (sec): 858.163 System time (sec): 226.608 Elapsed time (sec): 1085.814 Maximum memory used (kb): 949920. Average memory used (kb): N/A Minor page faults: 336983 Major page faults: 0 Voluntary context switches: 27180