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 17:02:06 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.126 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.372 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.300 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.64 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 0.345 0.536- 43 1.64 39 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 0.335 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.67 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- 57 1.62 51 1.62 55 1.62 59 1.64 15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.813 0.124 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.598 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.837 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 0.821 0.657 0.650- 92 1.63 97 1.64 82 1.65 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 1.67 27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.841 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 1.66 47 1.67 30 0.540 0.215 0.649- 95 1.61 78 1.62 96 1.65 76 1.66 31 0.573 0.509 0.696- 95 1.63 92 1.63 94 1.66 100 1.66 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 0.300 0.185 0.551- 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 0.357 0.436 0.595- 10 1.62 7 1.64 40 0.463 0.310 0.184- 6 1.63 18 1.63 41 0.447 0.376 0.481- 19 1.62 7 1.67 42 0.221 0.436 0.194- 6 1.63 4 1.63 43 0.197 0.407 0.513- 5 1.59 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.149 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 0.232 0.659- 17 1.65 29 1.67 48 0.049 0.521 0.110- 104 1.00 4 1.61 49 0.069 0.528 0.431- 5 1.63 8 1.63 50 0.307 0.743 0.268- 9 1.63 13 1.63 51 0.386 0.688 0.566- 14 1.62 10 1.64 52 0.164 0.763 0.107- 105 0.97 11 1.67 53 0.142 0.779 0.412- 12 1.62 8 1.62 54 0.420 0.993 0.268- 2 1.63 13 1.63 55 0.375 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 0.186 0.859 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 1.66 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 0.923 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 0.437 0.514- 21 1.60 19 1.63 75 0.757 0.098 0.360- 15 1.62 16 1.62 76 0.667 0.100 0.651- 17 1.65 30 1.66 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.392 0.148 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 0.842 0.720 0.586- 28 1.64 24 1.65 83 0.653 0.737 0.107- 109 0.97 25 1.66 84 0.647 0.832 0.411- 26 1.62 22 1.62 85 0.888 0.945 0.282- 16 1.62 27 1.63 86 0.885 0.980 0.594- 17 1.66 28 1.72 87 0.983 0.835 0.183- 27 1.62 11 1.62 88 0.935 0.829 0.486- 12 1.63 28 1.68 89 0.725 0.910 0.192- 27 1.62 25 1.63 90 0.692 0.907 0.519- 28 1.64 26 1.67 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.675 0.575 0.648- 24 1.63 31 1.63 93 0.518 0.682 0.334- 22 1.62 9 1.62 94 0.429 0.588 0.678- 31 1.66 10 1.67 95 0.562 0.342 0.691- 30 1.61 31 1.63 96 0.540 0.265 0.581- 110 0.98 30 1.65 97 0.830 0.778 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 0.529 0.760- 115 0.98 31 1.66 101 0.406 0.630 0.790- 116 0.97 117 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 0.078 0.013 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 0.129 0.610 0.664- 99 0.97 115 0.746 0.537 0.760- 100 0.98 116 0.503 0.625 0.799- 101 0.97 117 0.404 0.656 0.749- 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 0.300423200 0.087047350 0.608198080 0.098754660 0.396363280 0.149605890 0.091750500 0.380817380 0.462496790 0.349793920 0.369705280 0.228559080 0.343214940 0.345187470 0.536079210 0.127180760 0.630044270 0.381903530 0.377937440 0.623114260 0.306591650 0.335421170 0.590193450 0.618671190 0.111841320 0.894877960 0.146512900 0.086612610 0.874849490 0.463493530 0.357945350 0.870609010 0.228424420 0.345583600 0.837129510 0.539377530 0.623120740 0.172055220 0.386659330 0.867791580 0.097768140 0.308130770 0.812633830 0.123574290 0.617248880 0.594991240 0.367865590 0.148467950 0.598344300 0.423545010 0.460915150 0.845226950 0.346413570 0.229416780 0.837194660 0.354069910 0.535989590 0.630499440 0.677681050 0.385075330 0.874189030 0.603484920 0.305004830 0.820594660 0.656635290 0.650372320 0.602297830 0.868391200 0.147530340 0.588364490 0.923737220 0.463155620 0.855324540 0.849165190 0.226365170 0.840522120 0.857023970 0.544793220 0.965881360 0.387843000 0.650941200 0.540396930 0.215062180 0.648697240 0.573272620 0.509196860 0.696078490 0.069797280 0.016076620 0.103283030 0.079711850 0.029595340 0.438419330 0.299683470 0.241616580 0.268345370 0.299953520 0.185156320 0.551385320 0.152627170 0.269535860 0.107532220 0.154396910 0.277429470 0.414920370 0.416383490 0.490435990 0.267822790 0.356921140 0.436061240 0.594587590 0.463395240 0.309782700 0.184022700 0.446654460 0.375793310 0.480591990 0.220928500 0.436366630 0.194337700 0.196895430 0.406923930 0.513416630 0.265553040 0.071117070 0.356231120 0.148632540 0.071287610 0.636580500 0.012226590 0.145558030 0.336063180 0.895634070 0.232174770 0.658858250 0.049001660 0.521195200 0.109646240 0.069113070 0.527951150 0.431203830 0.306536350 0.743015770 0.268168910 0.385990750 0.688332520 0.565686290 0.164015340 0.763477170 0.106590760 0.142258330 0.779149460 0.412061900 0.419967880 0.993107300 0.268236470 0.374928530 0.944289360 0.591096460 0.474812960 0.810262580 0.185530300 0.438054170 0.871101010 0.483574700 0.231734160 0.935842340 0.192108360 0.186319360 0.859011620 0.519340970 0.275296870 0.578229810 0.358358600 0.026943220 0.643167600 0.326922520 0.925103880 0.538726100 0.679629760 0.556186430 0.988675300 0.104451720 0.573763750 0.081122520 0.441438260 0.815651800 0.195778470 0.256427260 0.784493910 0.201876950 0.556342240 0.648713400 0.237688230 0.108214840 0.657030600 0.325555300 0.410149520 0.877298620 0.445752450 0.283496540 0.922754570 0.429247290 0.585824150 0.973337730 0.330186080 0.185833320 0.944677150 0.327359510 0.487063690 0.714486690 0.406175750 0.194487420 0.704619630 0.436593780 0.514398780 0.757023620 0.098367930 0.359767150 0.666577700 0.100074190 0.651151150 0.506479600 0.186823210 0.337860890 0.391580390 0.148030470 0.661509570 0.552418840 0.489868350 0.105659010 0.586087660 0.579892960 0.438008160 0.824376510 0.696557110 0.251368310 0.841979260 0.719909910 0.585512760 0.652829290 0.736735910 0.107450990 0.646662320 0.831590890 0.410870700 0.887787000 0.945480190 0.281512970 0.884733160 0.979861700 0.594141050 0.983325480 0.835488210 0.182805940 0.934873140 0.829467640 0.485947470 0.724993590 0.910405040 0.191573100 0.691961590 0.907015650 0.519308400 0.774439330 0.622893030 0.359716800 0.675417960 0.574595640 0.647865340 0.518404930 0.682313640 0.334156250 0.428993620 0.588361220 0.678140320 0.562292490 0.342465480 0.691496370 0.540097620 0.265495520 0.581472980 0.829879930 0.777986890 0.698518690 0.122473130 0.365909790 0.672572020 0.182518290 0.649421560 0.633023950 0.646611850 0.528548290 0.759516530 0.405535460 0.630298880 0.789565020 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 0.615085550 0.225525250 0.558849830 0.078496960 0.013483350 0.618878430 0.770094320 0.857285350 0.695100850 0.149318690 0.269139880 0.674555480 0.129170320 0.610450810 0.664217730 0.746496020 0.537127600 0.759974390 0.502905100 0.625043950 0.798814110 0.404095350 0.656130500 0.748640230 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 0.30042320 0.08704735 0.60819808 0.09875466 0.39636328 0.14960589 0.09175050 0.38081738 0.46249679 0.34979392 0.36970528 0.22855908 0.34321494 0.34518747 0.53607921 0.12718076 0.63004427 0.38190353 0.37793744 0.62311426 0.30659165 0.33542117 0.59019345 0.61867119 0.11184132 0.89487796 0.14651290 0.08661261 0.87484949 0.46349353 0.35794535 0.87060901 0.22842442 0.34558360 0.83712951 0.53937753 0.62312074 0.17205522 0.38665933 0.86779158 0.09776814 0.30813077 0.81263383 0.12357429 0.61724888 0.59499124 0.36786559 0.14846795 0.59834430 0.42354501 0.46091515 0.84522695 0.34641357 0.22941678 0.83719466 0.35406991 0.53598959 0.63049944 0.67768105 0.38507533 0.87418903 0.60348492 0.30500483 0.82059466 0.65663529 0.65037232 0.60229783 0.86839120 0.14753034 0.58836449 0.92373722 0.46315562 0.85532454 0.84916519 0.22636517 0.84052212 0.85702397 0.54479322 0.96588136 0.38784300 0.65094120 0.54039693 0.21506218 0.64869724 0.57327262 0.50919686 0.69607849 0.06979728 0.01607662 0.10328303 0.07971185 0.02959534 0.43841933 0.29968347 0.24161658 0.26834537 0.29995352 0.18515632 0.55138532 0.15262717 0.26953586 0.10753222 0.15439691 0.27742947 0.41492037 0.41638349 0.49043599 0.26782279 0.35692114 0.43606124 0.59458759 0.46339524 0.30978270 0.18402270 0.44665446 0.37579331 0.48059199 0.22092850 0.43636663 0.19433770 0.19689543 0.40692393 0.51341663 0.26555304 0.07111707 0.35623112 0.14863254 0.07128761 0.63658050 0.01222659 0.14555803 0.33606318 0.89563407 0.23217477 0.65885825 0.04900166 0.52119520 0.10964624 0.06911307 0.52795115 0.43120383 0.30653635 0.74301577 0.26816891 0.38599075 0.68833252 0.56568629 0.16401534 0.76347717 0.10659076 0.14225833 0.77914946 0.41206190 0.41996788 0.99310730 0.26823647 0.37492853 0.94428936 0.59109646 0.47481296 0.81026258 0.18553030 0.43805417 0.87110101 0.48357470 0.23173416 0.93584234 0.19210836 0.18631936 0.85901162 0.51934097 0.27529687 0.57822981 0.35835860 0.02694322 0.64316760 0.32692252 0.92510388 0.53872610 0.67962976 0.55618643 0.98867530 0.10445172 0.57376375 0.08112252 0.44143826 0.81565180 0.19577847 0.25642726 0.78449391 0.20187695 0.55634224 0.64871340 0.23768823 0.10821484 0.65703060 0.32555530 0.41014952 0.87729862 0.44575245 0.28349654 0.92275457 0.42924729 0.58582415 0.97333773 0.33018608 0.18583332 0.94467715 0.32735951 0.48706369 0.71448669 0.40617575 0.19448742 0.70461963 0.43659378 0.51439878 0.75702362 0.09836793 0.35976715 0.66657770 0.10007419 0.65115115 0.50647960 0.18682321 0.33786089 0.39158039 0.14803047 0.66150957 0.55241884 0.48986835 0.10565901 0.58608766 0.57989296 0.43800816 0.82437651 0.69655711 0.25136831 0.84197926 0.71990991 0.58551276 0.65282929 0.73673591 0.10745099 0.64666232 0.83159089 0.41087070 0.88778700 0.94548019 0.28151297 0.88473316 0.97986170 0.59414105 0.98332548 0.83548821 0.18280594 0.93487314 0.82946764 0.48594747 0.72499359 0.91040504 0.19157310 0.69196159 0.90701565 0.51930840 0.77443933 0.62289303 0.35971680 0.67541796 0.57459564 0.64786534 0.51840493 0.68231364 0.33415625 0.42899362 0.58836122 0.67814032 0.56229249 0.34246548 0.69149637 0.54009762 0.26549552 0.58147298 0.82987993 0.77798689 0.69851869 0.12247313 0.36590979 0.67257202 0.18251829 0.64942156 0.63302395 0.64661185 0.52854829 0.75951653 0.40553546 0.63029888 0.78956502 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 0.61508555 0.22552525 0.55884983 0.07849696 0.01348335 0.61887843 0.77009432 0.85728535 0.69510085 0.14931869 0.26913988 0.67455548 0.12917032 0.61045081 0.66421773 0.74649602 0.53712760 0.75997439 0.50290510 0.62504395 0.79881411 0.40409535 0.65613050 0.74864023 position of ions in cartesian coordinates (Angst): 1.23144282 1.25623588 9.04180533 3.62532164 1.19678140 7.19419868 2.92741980 0.84821723 14.24866999 0.96229701 3.86229064 3.50491892 0.89404623 3.71080641 10.83522680 3.40850389 3.60252655 5.35460899 3.34439620 3.36361717 12.55909219 1.23929002 6.13935298 8.94711369 3.68274336 6.07182475 7.18273107 3.26845122 5.75103384 14.49403066 1.08981761 8.71997720 3.43245734 0.84398099 8.52481338 10.85857810 3.48793403 8.48349279 5.35145422 3.36747719 8.15725783 12.63636417 6.07188789 1.67656112 9.05853105 8.45603885 0.95268404 7.21878908 7.91856408 1.20414743 14.46070924 5.79778504 3.58460003 3.47825962 5.83045833 4.12715811 10.79817264 8.23616187 3.37556468 5.37470291 8.15789267 3.45017051 12.55699260 6.14378830 6.60354101 9.02142161 8.51837765 5.88055018 7.14555556 7.99613696 6.39846439 15.23671459 5.86898279 8.46188174 3.45629360 5.73321187 9.00119107 10.85066166 8.33455602 8.27453734 5.30321077 8.19031650 8.35111581 12.76324122 9.41185705 3.77926630 15.25004213 5.26580061 2.09563470 15.19747136 5.58615186 4.96177715 16.30750412 0.68012703 0.15665573 2.41968178 0.77673777 0.28838646 10.27114777 2.92021163 2.35438927 6.28670946 2.92284308 1.80422243 12.91767883 1.48724799 2.62644367 2.51923044 1.50449290 2.70336153 9.72062165 4.05737397 4.77896523 6.27446662 3.47795380 4.24912026 13.92980779 4.51547151 3.01862176 4.31122493 4.35234399 3.66185027 11.25915535 2.15279800 4.25209608 4.55288145 1.91861208 3.96519699 12.02816051 2.58763380 0.69298749 8.34566869 1.44832303 0.69464928 14.91360425 0.11913981 1.41836402 7.87318064 8.72734498 2.26238525 15.43552025 0.47748786 5.07869281 2.56875702 0.67345987 5.14452495 10.10210534 2.98698829 7.24018343 6.28257541 3.76121739 6.70733234 13.25271738 1.59821796 7.43956586 2.49717422 1.38621069 7.59228167 9.65365433 4.09230141 9.67715533 6.28415818 3.65342357 9.20145770 13.84801871 4.62672942 7.89545786 4.34654450 4.26854001 8.48828699 11.32903333 2.25809181 9.11914723 4.50065318 1.81555547 8.37048411 12.16695406 2.68258080 5.63445630 8.39551061 0.26254336 6.26723091 7.65903618 9.01450824 5.24951951 15.92214854 5.41965855 9.63396850 2.44706147 5.59093758 0.79048379 10.34187430 7.94797215 1.90772806 6.00749579 7.64435970 1.96715360 13.03380797 6.32127096 2.31611017 2.53522264 6.40231642 3.17231502 9.60885171 8.54867849 4.34355451 6.64166622 8.99161581 4.18272295 13.72450072 9.48451431 3.21743882 4.35364355 9.20523645 3.18989582 11.41077227 6.96218694 3.95790648 4.55638904 6.86603915 4.25430950 12.05117001 7.37668040 0.95852859 8.42850966 6.49534641 0.97515493 15.25496077 4.93529930 1.82046514 7.91529682 3.81568463 1.44245627 15.49763452 5.38294595 4.77343396 2.47534548 5.71102571 5.65066257 10.26151501 8.03298851 6.78747538 5.88897633 8.20451534 7.01503253 13.71720558 6.36137751 7.17899046 2.51732741 6.30128458 8.10328774 9.62574728 8.65088062 9.21306153 6.59519578 8.62112303 9.54808596 13.91934639 9.58183814 8.14126447 4.28271906 9.10970304 8.08259811 11.38462182 7.06456954 8.87127804 4.48811328 6.74269516 8.83825074 12.16619102 7.54638465 6.06966901 8.42733008 6.58148874 5.59904379 15.17798187 5.05150353 6.64868245 7.82850569 4.18025111 5.73318000 15.88725441 5.47915796 3.33709323 16.20015568 5.26288404 2.58707331 13.62256290 8.08661560 7.58095321 16.36467234 1.19341737 3.56554208 15.75680206 1.77851662 6.32817150 14.83028253 6.30079278 5.15034367 17.79371022 3.95166729 6.14183398 18.49767663 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 5.99359043 2.19759020 13.09255499 0.76489950 0.13138608 14.49888582 7.50404548 8.35366278 16.28460028 1.45500910 2.62258512 15.80326993 1.25867693 5.94842804 15.56108043 7.27409610 5.23394322 17.80443682 4.90046822 6.09062826 18.71436135 3.93763440 6.39354555 17.53890374 -------------------------------------------------------------------------------------------------------- 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 426159. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12093. 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) : 0.4237133E+04 (-0.2386682E+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 = 46133.54835039 -Hartree energ DENC = -76237.72128096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16831244 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00174456 eigenvalues EBANDS = -1931.92384810 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4237.13319474 eV energy without entropy = 4237.13145018 energy(sigma->0) = 4237.13261322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4665891E+04 (-0.4569421E+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 = 46133.54835039 -Hartree energ DENC = -76237.72128096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16831244 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02572693 eigenvalues EBANDS = -6597.83844483 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.75741963 eV energy without entropy = -428.78314656 energy(sigma->0) = -428.76599527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5140479E+03 (-0.5117993E+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 = 46133.54835039 -Hartree energ DENC = -76237.72128096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16831244 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01180642 eigenvalues EBANDS = -7111.87242489 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.80532020 eV energy without entropy = -942.81712662 energy(sigma->0) = -942.80925567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1231968E+02 (-0.1227331E+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 = 46133.54835039 -Hartree energ DENC = -76237.72128096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16831244 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01178095 eigenvalues EBANDS = -7124.19207756 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.12499833 eV energy without entropy = -955.13677929 energy(sigma->0) = -955.12892532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.4057292E+00 (-0.4051752E+00) number of electron 559.9999828 magnetization augmentation part 51.8918634 magnetization Broyden mixing: rms(total) = 0.81256E+01 rms(broyden)= 0.81199E+01 rms(prec ) = 0.84371E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.54835039 -Hartree energ DENC = -76237.72128096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16831244 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01177282 eigenvalues EBANDS = -7124.59779863 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.53072753 eV energy without entropy = -955.54250035 energy(sigma->0) = -955.53465180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080829E+03 (-0.4705390E+02) number of electron 559.9999860 magnetization augmentation part 42.2517375 magnetization Broyden mixing: rms(total) = 0.37627E+01 rms(broyden)= 0.37604E+01 rms(prec ) = 0.37953E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1350 1.1350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.54835039 -Hartree energ DENC = -77541.10290087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.08127475 PAW double counting = 45914.37805565 -45517.74756998 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5773.33379880 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.44782203 eV energy without entropy = -847.45941786 energy(sigma->0) = -847.45168731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.4587097E+00 (-0.1441834E+01) number of electron 559.9999862 magnetization augmentation part 41.5718919 magnetization Broyden mixing: rms(total) = 0.14603E+01 rms(broyden)= 0.14601E+01 rms(prec ) = 0.14882E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2785 1.2785 1.2785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.54835039 -Hartree energ DENC = -77748.84666961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.23172807 PAW double counting = 65585.23496281 -65188.28221320 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5576.60403768 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98911237 eV energy without entropy = -847.00070823 energy(sigma->0) = -846.99297766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3311937E+00 (-0.9558421E-01) number of electron 559.9999861 magnetization augmentation part 41.7825999 magnetization Broyden mixing: rms(total) = 0.59371E+00 rms(broyden)= 0.59369E+00 rms(prec ) = 0.61094E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5576 1.0862 1.0862 2.5004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.54835039 -Hartree energ DENC = -77845.35499126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.18740811 PAW double counting = 75609.65500548 -75212.76617604 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5483.65628220 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.65791868 eV energy without entropy = -846.66951454 energy(sigma->0) = -846.66178397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4554908E-01 (-0.4066064E-01) number of electron 559.9999862 magnetization augmentation part 41.7090958 magnetization Broyden mixing: rms(total) = 0.85584E-01 rms(broyden)= 0.85538E-01 rms(prec ) = 0.96183E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5021 2.5210 1.0381 1.0381 1.4114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.54835039 -Hartree energ DENC = -77969.09221447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.07470681 PAW double counting = 83455.57079977 -83059.25164861 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5365.19113037 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.61236961 eV energy without entropy = -846.62396547 energy(sigma->0) = -846.61623489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.5593844E-02 (-0.7367509E-02) number of electron 559.9999862 magnetization augmentation part 41.6650579 magnetization Broyden mixing: rms(total) = 0.59636E-01 rms(broyden)= 0.59606E-01 rms(prec ) = 0.67836E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3793 2.5539 1.6481 1.0255 1.0255 0.6434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.54835039 -Hartree energ DENC = -77992.62837812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63836345 PAW double counting = 83021.39871807 -82625.04332859 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5342.26045551 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.61796345 eV energy without entropy = -846.62955931 energy(sigma->0) = -846.62182874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.7538666E-03 (-0.6566252E-03) number of electron 559.9999861 magnetization augmentation part 41.6788025 magnetization Broyden mixing: rms(total) = 0.34504E-01 rms(broyden)= 0.34501E-01 rms(prec ) = 0.43313E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4706 2.5058 2.2202 1.0346 1.0346 1.0143 1.0143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.54835039 -Hartree energ DENC = -78003.01000084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73675627 PAW double counting = 82819.90313926 -82423.46791581 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5332.05630572 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.61720958 eV energy without entropy = -846.62880545 energy(sigma->0) = -846.62107487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.4780699E-03 (-0.7203086E-03) number of electron 559.9999861 magnetization augmentation part 41.6790637 magnetization Broyden mixing: rms(total) = 0.11992E-01 rms(broyden)= 0.11979E-01 rms(prec ) = 0.21156E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4952 2.9234 2.5221 1.1413 1.1413 0.9010 0.9187 0.9187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.54835039 -Hartree energ DENC = -78020.28091707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88086306 PAW double counting = 82492.75464583 -82096.25311494 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5314.99628178 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.61768765 eV energy without entropy = -846.62928352 energy(sigma->0) = -846.62155294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) :-0.2989546E-02 (-0.4415362E-03) number of electron 559.9999861 magnetization augmentation part 41.6843698 magnetization Broyden mixing: rms(total) = 0.13723E-01 rms(broyden)= 0.13718E-01 rms(prec ) = 0.17935E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4995 3.1193 2.5439 1.1314 1.1314 1.1428 1.1428 0.8922 0.8922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.54835039 -Hartree energ DENC = -78033.01323252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95082942 PAW double counting = 82387.99625704 -81991.44424440 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5302.38740399 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.62067720 eV energy without entropy = -846.63227306 energy(sigma->0) = -846.62454249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.3976676E-02 (-0.3013233E-03) number of electron 559.9999861 magnetization augmentation part 41.6841714 magnetization Broyden mixing: rms(total) = 0.97171E-02 rms(broyden)= 0.97087E-02 rms(prec ) = 0.12609E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5793 3.4317 2.4639 2.1020 1.1267 1.1267 1.0272 0.9215 1.0072 1.0072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.54835039 -Hartree energ DENC = -78040.56800537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97747612 PAW double counting = 82432.33210048 -82035.77693925 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5294.86640309 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.62465388 eV energy without entropy = -846.63624974 energy(sigma->0) = -846.62851916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.4683690E-02 (-0.1132927E-03) number of electron 559.9999861 magnetization augmentation part 41.6819658 magnetization Broyden mixing: rms(total) = 0.34683E-02 rms(broyden)= 0.34623E-02 rms(prec ) = 0.55069E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7036 4.7702 2.7561 2.4979 1.0834 1.0834 1.0749 1.0749 0.9077 0.9077 0.8800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.54835039 -Hartree energ DENC = -78049.02205014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01310032 PAW double counting = 82530.17418893 -82133.62739429 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5286.44429964 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.62933757 eV energy without entropy = -846.64093343 energy(sigma->0) = -846.63320285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2416137E-02 (-0.4697861E-04) number of electron 559.9999861 magnetization augmentation part 41.6805932 magnetization Broyden mixing: rms(total) = 0.38074E-02 rms(broyden)= 0.38060E-02 rms(prec ) = 0.44962E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7149 5.3231 2.8150 2.4790 1.0260 1.0260 1.0295 1.0295 1.1793 1.1228 0.8975 0.9359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.54835039 -Hartree energ DENC = -78053.76224392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02045493 PAW double counting = 82552.96523475 -82156.42270045 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5281.70961626 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63175370 eV energy without entropy = -846.64334957 energy(sigma->0) = -846.63561899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1107991E-02 (-0.2210696E-04) number of electron 559.9999861 magnetization augmentation part 41.6806485 magnetization Broyden mixing: rms(total) = 0.25248E-02 rms(broyden)= 0.25229E-02 rms(prec ) = 0.30051E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7093 5.6102 2.7997 2.4622 1.2747 1.2747 1.0043 1.0043 1.2615 1.0524 1.0524 0.8573 0.8573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.54835039 -Hartree energ DENC = -78054.99537587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01550788 PAW double counting = 82536.12578381 -82139.58396765 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5280.47192710 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63286169 eV energy without entropy = -846.64445756 energy(sigma->0) = -846.63672698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2481 total energy-change (2. order) :-0.6954949E-03 (-0.3073012E-05) number of electron 559.9999861 magnetization augmentation part 41.6809539 magnetization Broyden mixing: rms(total) = 0.13514E-02 rms(broyden)= 0.13512E-02 rms(prec ) = 0.17499E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8596 6.8235 3.1612 2.5253 2.4739 0.9710 0.9710 1.1795 1.1795 0.8907 1.0276 1.0276 0.9718 0.9718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.54835039 -Hartree energ DENC = -78055.66356150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01203411 PAW double counting = 82525.04730475 -82128.50581005 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5279.80064174 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63355719 eV energy without entropy = -846.64515305 energy(sigma->0) = -846.63742248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2652 total energy-change (2. order) :-0.6025004E-03 (-0.3941215E-05) number of electron 559.9999861 magnetization augmentation part 41.6812809 magnetization Broyden mixing: rms(total) = 0.72565E-03 rms(broyden)= 0.72498E-03 rms(prec ) = 0.88419E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8492 7.0579 3.3930 2.5642 2.5062 0.9911 0.9911 1.2124 1.2124 1.0239 1.0239 0.8735 0.8735 1.0831 1.0831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.54835039 -Hartree energ DENC = -78056.43453577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00922489 PAW double counting = 82518.55082618 -82122.01026697 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5279.02652526 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63415969 eV energy without entropy = -846.64575555 energy(sigma->0) = -846.63802498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2670 total energy-change (2. order) :-0.1053497E-03 (-0.3016228E-05) number of electron 559.9999861 magnetization augmentation part 41.6810440 magnetization Broyden mixing: rms(total) = 0.61622E-03 rms(broyden)= 0.61511E-03 rms(prec ) = 0.69886E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8108 7.2941 3.5381 2.7839 2.4820 1.2550 1.2550 0.9882 0.9882 1.1671 1.0643 0.9281 0.9281 0.9597 0.8621 0.6682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.54835039 -Hartree energ DENC = -78056.58239935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01169475 PAW double counting = 82519.75607647 -82123.21560328 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5278.88115088 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63426504 eV energy without entropy = -846.64586090 energy(sigma->0) = -846.63813033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.4459464E-04 (-0.3117568E-06) number of electron 559.9999861 magnetization augmentation part 41.6811500 magnetization Broyden mixing: rms(total) = 0.55573E-03 rms(broyden)= 0.55569E-03 rms(prec ) = 0.60454E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8324 7.4459 3.7922 2.8110 2.4592 1.7269 0.9733 0.9733 1.2211 1.2211 0.9822 0.9822 1.0586 1.0586 0.8645 0.8742 0.8742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.54835039 -Hartree energ DENC = -78056.64086522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01190023 PAW double counting = 82519.18204523 -82122.64052989 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5278.82397723 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63430963 eV energy without entropy = -846.64590550 energy(sigma->0) = -846.63817492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2507951E-04 (-0.2163459E-06) number of electron 559.9999861 magnetization augmentation part 41.6811882 magnetization Broyden mixing: rms(total) = 0.25067E-03 rms(broyden)= 0.25057E-03 rms(prec ) = 0.28402E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9073 7.9272 4.6896 2.9331 2.4975 2.2220 0.9896 0.9896 1.1993 1.1993 1.0330 1.0330 1.0632 1.0198 0.8570 0.8570 0.9571 0.9571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.54835039 -Hartree energ DENC = -78056.69240462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01241724 PAW double counting = 82521.55637228 -82125.01418345 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5278.77365341 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63433471 eV energy without entropy = -846.64593058 energy(sigma->0) = -846.63820000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.7711773E-05 (-0.1592972E-06) number of electron 559.9999861 magnetization augmentation part 41.6811882 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.54835039 -Hartree energ DENC = -78056.74573001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01316943 PAW double counting = 82522.14907423 -82125.60666477 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5278.72130856 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63434243 eV energy without entropy = -846.64593829 energy(sigma->0) = -846.63820771 -------------------------------------------------------------------------------------------------------- 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 -90.3264 2 -90.3076 3 -90.2422 4 -89.9558 5 -90.0762 6 -90.2251 7 -90.4260 8 -90.1865 9 -90.2471 10 -90.2462 11 -89.9304 12 -90.4576 13 -90.2132 14 -90.3546 15 -90.4628 16 -90.2892 17 -91.1946 18 -89.9695 19 -90.4042 20 -90.1965 21 -90.4787 22 -90.2476 23 -90.1774 24 -90.6729 25 -89.9509 26 -90.5911 27 -90.1913 28 -91.2268 29 -90.8105 30 -90.6063 31 -90.6506 32 -75.4449 33 -76.3528 34 -76.1576 35 -76.0463 36 -76.4555 37 -76.1336 38 -76.1485 39 -75.9128 40 -76.0639 41 -76.2586 42 -76.0728 43 -75.7622 44 -76.2063 45 -76.3461 46 -76.2093 47 -76.7590 48 -75.4706 49 -75.9929 50 -76.1079 51 -76.1772 52 -76.4268 53 -76.1980 54 -76.1656 55 -76.2167 56 -76.0531 57 -76.3335 58 -76.0541 59 -76.3667 60 -76.1263 61 -76.0772 62 -76.5692 63 -75.4747 64 -76.5174 65 -76.1395 66 -76.9440 67 -76.5076 68 -76.4363 69 -76.1222 70 -76.6132 71 -76.0750 72 -76.3759 73 -76.0591 74 -76.5523 75 -76.2805 76 -76.7881 77 -76.2973 78 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----------------------------------------------------------------------------------- 1.23144 1.25624 9.04181 0.024976 0.104111 0.048899 3.62532 1.19678 7.19420 -0.073054 -0.051749 -0.083462 2.92742 0.84822 14.24867 -0.017118 0.004808 -0.044479 0.96230 3.86229 3.50492 -0.005594 -0.034509 -0.029192 0.89405 3.71081 10.83523 -0.157803 0.493692 -0.667205 3.40850 3.60253 5.35461 -0.014743 0.020311 -0.087220 3.34440 3.36362 12.55909 0.081402 0.054342 0.071573 1.23929 6.13935 8.94711 -0.103774 -0.189219 0.220202 3.68274 6.07182 7.18273 -0.027232 -0.001023 0.033894 3.26845 5.75103 14.49403 0.049451 -0.040965 0.020340 1.08982 8.71998 3.43246 -0.000921 -0.011561 -0.044580 0.84398 8.52481 10.85858 0.447519 -0.315890 -0.017427 3.48793 8.48349 5.35145 -0.014528 -0.033513 -0.092556 3.36748 8.15726 12.63636 0.030028 -0.013484 -0.001132 6.07189 1.67656 9.05853 0.022398 -0.042763 -0.217133 8.45604 0.95268 7.21879 0.068741 -0.032284 -0.116376 7.91856 1.20415 14.46071 0.074580 -0.011375 -0.009534 5.79779 3.58460 3.47826 0.035595 -0.017873 -0.021627 5.83046 4.12716 10.79817 -0.261533 0.860737 -0.197693 8.23616 3.37556 5.37470 0.018246 0.060901 -0.091635 8.15789 3.45017 12.55699 0.021491 0.034604 0.034850 6.14379 6.60354 9.02142 -0.061655 -0.085726 0.107411 8.51838 5.88055 7.14556 0.060010 0.022509 0.021700 7.99614 6.39846 15.23671 -0.011582 -0.075008 -0.048033 5.86898 8.46188 3.45629 0.038094 -0.001564 -0.002766 5.73321 9.00119 10.85066 0.387714 -0.666038 0.611304 8.33456 8.27454 5.30321 0.004561 0.003005 -0.115985 8.19032 8.35112 12.76324 0.023184 0.101476 -0.043076 9.41186 3.77927 15.25004 0.045235 -0.056195 -0.052668 5.26580 2.09563 15.19747 0.011440 -0.018100 -0.030456 5.58615 4.96178 16.30750 0.288192 -0.034109 -0.167702 0.68013 0.15666 2.41968 -0.010175 -0.017341 0.019811 0.77674 0.28839 10.27115 -0.088448 -0.039394 0.033060 2.92021 2.35439 6.28671 0.005128 0.004222 0.039737 2.92284 1.80422 12.91768 -0.027475 0.057019 -0.017190 1.48725 2.62644 2.51923 0.005698 0.039261 0.012474 1.50449 2.70336 9.72062 -0.027639 -0.175917 -0.082908 4.05737 4.77897 6.27447 0.024067 -0.072390 -0.006714 3.47795 4.24912 13.92981 0.034836 -0.034372 0.063518 4.51547 3.01862 4.31122 0.029254 -0.022332 0.013873 4.35234 3.66185 11.25916 -0.480215 -0.689316 1.174953 2.15280 4.25210 4.55288 -0.037248 0.019832 0.021698 1.91861 3.96520 12.02816 0.006146 0.008710 0.020469 2.58763 0.69299 8.34567 0.018039 -0.005121 -0.008426 1.44832 0.69465 14.91360 -0.009298 -0.037408 -0.032124 0.11914 1.41836 7.87318 -0.028685 0.022180 -0.011674 8.72734 2.26239 15.43552 -0.045367 0.017781 0.010375 0.47749 5.07869 2.56876 -0.005324 -0.015732 0.026379 0.67346 5.14452 10.10211 -0.274273 0.154830 -0.452491 2.98699 7.24018 6.28258 -0.013407 0.048555 -0.006449 3.76122 6.70733 13.25272 -0.042357 0.046262 0.024774 1.59822 7.43957 2.49717 0.003167 0.001409 0.021711 1.38621 7.59228 9.65365 -0.055500 0.123235 -0.028219 4.09230 9.67716 6.28416 0.020094 -0.023732 0.027044 3.65342 9.20146 13.84802 -0.034293 -0.065528 -0.005504 4.62673 7.89546 4.34654 0.012128 0.003977 0.032555 4.26854 8.48829 11.32903 0.219934 -0.025021 -0.111038 2.25809 9.11915 4.50065 -0.016473 0.026388 0.033263 1.81556 8.37048 12.16695 0.009963 0.000093 0.027095 2.68258 5.63446 8.39551 0.063341 0.018756 -0.067395 0.26254 6.26723 7.65904 -0.014170 0.058762 -0.079792 9.01451 5.24952 15.92215 0.068323 -0.065851 0.047579 5.41966 9.63397 2.44706 0.011300 -0.015677 0.013014 5.59094 0.79048 10.34187 0.075776 -0.056673 0.252769 7.94797 1.90773 6.00750 -0.025273 0.021429 0.044845 7.64436 1.96715 13.03381 -0.006514 0.030263 0.010231 6.32127 2.31611 2.53522 -0.017009 0.023123 0.010656 6.40232 3.17232 9.60885 0.083011 -0.056559 0.197440 8.54868 4.34355 6.64167 -0.013279 -0.088793 -0.031825 8.99162 4.18272 13.72450 0.025538 0.011243 0.023661 9.48451 3.21744 4.35364 0.049619 -0.033739 0.003704 9.20524 3.18990 11.41077 1.095549 -0.324541 -1.752577 6.96219 3.95791 4.55639 -0.039880 0.012412 0.017369 6.86604 4.25431 12.05117 0.008893 -0.011134 -0.002561 7.37668 0.95853 8.42851 -0.090212 0.026333 0.085003 6.49535 0.97515 15.25496 0.053369 -0.110691 -0.014022 4.93530 1.82047 7.91530 0.075565 0.015740 0.091331 3.81568 1.44246 15.49763 -0.067850 0.037660 -0.000342 5.38295 4.77343 2.47535 -0.004993 -0.003657 -0.004414 5.71103 5.65066 10.26152 -0.202894 0.063207 -0.341808 8.03299 6.78748 5.88898 -0.032846 0.039677 0.004751 8.20452 7.01503 13.71721 0.057289 -0.011274 -0.097684 6.36138 7.17899 2.51733 0.011561 0.020115 0.014369 6.30128 8.10329 9.62575 -0.004163 0.128767 -0.040881 8.65088 9.21306 6.59520 0.011206 -0.021482 0.024314 8.62112 9.54809 13.91935 0.051317 -0.026076 -0.030774 9.58184 8.14126 4.28272 0.059534 -0.026436 0.018668 9.10970 8.08260 11.38462 -0.705161 0.489634 1.676595 7.06457 8.87128 4.48811 -0.054391 0.041432 0.001047 6.74270 8.83825 12.16619 -0.007763 -0.026931 -0.022688 7.54638 6.06967 8.42733 -0.025758 -0.007009 -0.000891 6.58149 5.59904 15.17798 0.071788 -0.029765 -0.297152 5.05150 6.64868 7.82851 0.009669 0.023054 -0.042041 4.18025 5.73318 15.88725 0.128126 -0.063768 0.070480 5.47916 3.33709 16.20016 0.054705 0.006870 -0.089224 5.26288 2.58707 13.62256 -0.098755 -0.032386 -0.085905 8.08662 7.58095 16.36467 -0.056712 -0.057886 0.038082 1.19342 3.56554 15.75680 0.002156 -0.002961 -0.011101 1.77852 6.32817 14.83028 0.146954 -0.053831 0.031989 6.30079 5.15034 17.79371 -0.255187 0.323652 -0.159414 3.95167 6.14183 18.49768 -0.363878 0.371374 -0.121567 0.98784 1.10046 2.51593 0.003536 -0.014484 -0.014119 1.92887 2.91052 1.70251 0.007706 -0.014856 -0.006797 0.91756 5.97300 2.56970 0.010121 0.009089 -0.012044 2.02938 7.68826 1.66312 0.000559 -0.016547 0.004107 5.75480 0.82636 2.53414 0.003882 -0.012916 -0.028605 6.69750 2.58163 1.68004 0.000187 -0.010806 0.000749 5.75744 5.69562 2.54052 0.013306 0.015948 -0.012058 6.75099 7.43171 1.66419 0.004681 -0.020378 0.004064 5.99359 2.19759 13.09255 0.004839 -0.011478 -0.045272 0.76490 0.13139 14.49889 -0.010830 0.010420 0.013875 7.50405 8.35366 16.28460 0.000729 0.008407 -0.025238 1.45501 2.62259 15.80327 0.011965 0.016814 0.005396 1.25868 5.94843 15.56108 0.099196 0.004326 0.122978 7.27410 5.23394 17.80444 -0.188119 0.083043 -0.105549 4.90047 6.09063 18.71436 -0.024604 -0.005958 0.073280 3.93763 6.39355 17.53890 -0.240655 -0.054702 0.813101 ----------------------------------------------------------------------------------- total drift: 0.036142 0.066076 0.048216 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.6343424252 eV energy without entropy= -846.6459382887 energy(sigma->0) = -846.63820771 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.505 2.124 4 0.627 0.982 0.503 2.113 5 0.625 0.999 0.532 2.155 6 0.619 0.975 0.509 2.103 7 0.605 0.927 0.474 2.005 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.621 0.962 0.487 2.070 11 0.627 0.983 0.505 2.115 12 0.619 0.979 0.514 2.112 13 0.619 0.975 0.508 2.102 14 0.622 0.982 0.513 2.117 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.952 0.477 2.049 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.519 2.127 20 0.617 0.981 0.519 2.118 21 0.636 1.031 0.557 2.225 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.620 0.948 0.472 2.040 25 0.629 0.982 0.500 2.112 26 0.615 0.964 0.500 2.080 27 0.617 0.981 0.518 2.116 28 0.601 0.898 0.438 1.937 29 0.624 0.958 0.475 2.056 30 0.629 0.984 0.501 2.115 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 2.978 0.006 4.220 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.235 3.004 0.006 4.244 40 1.235 2.990 0.006 4.230 41 1.233 2.979 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.008 0.006 4.252 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 2.960 0.006 4.202 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 2.985 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 2.999 0.005 4.237 58 1.234 2.992 0.005 4.231 59 1.233 2.991 0.005 4.228 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.949 0.006 4.197 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.992 0.007 4.241 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.996 0.007 4.244 71 1.230 3.006 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.997 0.006 4.241 75 1.232 3.005 0.005 4.242 76 1.240 2.957 0.007 4.204 77 1.231 3.005 0.005 4.241 78 1.244 2.972 0.008 4.224 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 1.229 2.977 0.005 4.211 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.233 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.239 2.959 0.006 4.203 89 1.233 2.995 0.005 4.233 90 1.229 2.978 0.004 4.212 91 1.231 3.008 0.005 4.244 92 1.239 2.989 0.006 4.235 93 1.231 3.007 0.005 4.242 94 1.235 2.971 0.005 4.212 95 1.234 2.997 0.005 4.236 96 1.245 2.985 0.010 4.240 97 1.243 2.956 0.011 4.210 98 1.245 2.958 0.011 4.214 99 1.242 2.962 0.010 4.215 100 1.241 2.955 0.010 4.207 101 1.250 2.935 0.015 4.200 102 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 0.147 0.006 0.000 0.154 112 0.152 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.150 0.006 0.000 0.156 116 0.155 0.006 0.000 0.161 117 0.150 0.006 0.000 0.156 -------------------------------------------------- tot 108.12 239.33 16.12 363.56 total amount of memory used by VASP MPI-rank0 426159. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12093. 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): 1073.878 User time (sec): 889.570 System time (sec): 184.308 Elapsed time (sec): 1074.076 Maximum memory used (kb): 943508. Average memory used (kb): N/A Minor page faults: 300946 Major page faults: 0 Voluntary context switches: 21484