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 2025.06.30 23:33:00 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 1.65 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 0.327 0.592 0.617- 39 1.62 51 1.65 99 1.65 94 1.69 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 0.840 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 0.121 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 0.353 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 0.819 0.657 0.651- 92 1.63 97 1.63 82 1.66 62 1.68 25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.840 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71 29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.543 0.214 0.649- 78 1.62 95 1.62 96 1.65 76 1.66 31 0.574 0.509 0.702- 92 1.66 95 1.66 100 1.73 94 1.84 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 1.65 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 0.438 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 0.152 0.071 0.637- 111 0.98 3 1.63 46 0.012 0.146 0.336- 16 1.62 1 1.62 47 0.897 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 0.924 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 1.57 5 1.63 73 0.714 0.406 0.194- 20 1.62 18 1.63 74 0.704 0.436 0.515- 21 1.60 19 1.63 75 0.757 0.098 0.360- 15 1.62 16 1.62 76 0.668 0.098 0.651- 17 1.65 30 1.66 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.393 0.150 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 0.835 0.718 0.585- 28 1.65 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 1.71 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 0.671 0.578 0.651- 24 1.63 31 1.66 93 0.518 0.682 0.334- 22 1.62 9 1.62 94 0.416 0.597 0.679- 10 1.69 31 1.84 95 0.567 0.340 0.694- 30 1.62 31 1.66 96 0.542 0.269 0.583- 110 0.98 30 1.65 97 0.829 0.779 0.699- 112 0.97 24 1.63 98 0.121 0.366 0.673- 113 0.98 29 1.62 99 0.168 0.645 0.627- 114 0.98 10 1.65 100 0.670 0.499 0.763- 115 0.99 31 1.73 101 0.413 0.656 0.783- 116 1.00 117 1.08 102 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 0.227 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 0.270 0.675- 98 0.98 114 0.120 0.613 0.661- 99 0.98 115 0.766 0.525 0.770- 100 0.99 116 0.492 0.610 0.803- 101 1.00 117 0.372 0.681 0.742- 101 1.08 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 0.303077020 0.088361980 0.608924910 0.098754660 0.396363280 0.149605890 0.091750500 0.380817380 0.462496790 0.349793920 0.369705280 0.228559080 0.343368560 0.346892310 0.536377530 0.127180760 0.630044270 0.381903530 0.377937440 0.623114260 0.306591650 0.327318890 0.592191110 0.617311000 0.111841320 0.894877960 0.146512900 0.086612610 0.874849490 0.463493530 0.357945350 0.870609010 0.228424420 0.343807190 0.839712950 0.538974150 0.623120740 0.172055220 0.386659330 0.867791580 0.097768140 0.308130770 0.813855840 0.121393290 0.616700550 0.594991240 0.367865590 0.148467950 0.598344300 0.423545010 0.460915150 0.845226950 0.346413570 0.229416780 0.836601500 0.352832390 0.535894490 0.630499440 0.677681050 0.385075330 0.874189030 0.603484920 0.305004830 0.818533130 0.656740230 0.651053290 0.602297830 0.868391200 0.147530340 0.588364490 0.923737220 0.463155620 0.855324540 0.849165190 0.226365170 0.839580580 0.855650740 0.544640130 0.965104820 0.386850820 0.650752370 0.543332690 0.213926790 0.649460920 0.573756200 0.508712110 0.701619590 0.069797280 0.016076620 0.103283030 0.079711850 0.029595340 0.438419330 0.299683470 0.241616580 0.268345370 0.301799840 0.186842090 0.552251590 0.152627170 0.269535860 0.107532220 0.154396910 0.277429470 0.414920370 0.416383490 0.490435990 0.267822790 0.357238970 0.437746880 0.594862630 0.463395240 0.309782700 0.184022700 0.446654460 0.375793310 0.480591990 0.220928500 0.436366630 0.194337700 0.196403460 0.406751630 0.513613260 0.265553040 0.071117070 0.356231120 0.151648330 0.071152920 0.637492920 0.012226590 0.145558030 0.336063180 0.896659450 0.230041190 0.658264690 0.049001660 0.521195200 0.109646240 0.069113070 0.527951150 0.431203830 0.306536350 0.743015770 0.268168910 0.377236660 0.687302980 0.562954570 0.164015340 0.763477170 0.106590760 0.142258330 0.779149460 0.412061900 0.419967880 0.993107300 0.268236470 0.375448980 0.944234400 0.591474390 0.474812960 0.810262580 0.185530300 0.438054170 0.871101010 0.483574700 0.231734160 0.935842340 0.192108360 0.184993240 0.864627210 0.519585930 0.275296870 0.578229810 0.358358600 0.026943220 0.643167600 0.326922520 0.923946480 0.538346190 0.678960810 0.556186430 0.988675300 0.104451720 0.573763750 0.081122520 0.441438260 0.815651800 0.195778470 0.256427260 0.783988880 0.200400090 0.556007360 0.648713400 0.237688230 0.108214840 0.657030600 0.325555300 0.410149520 0.877298620 0.445752450 0.283496540 0.920895120 0.428092340 0.585879120 0.973337730 0.330186080 0.185833320 0.944677150 0.327359510 0.487063690 0.714486690 0.406175750 0.194487420 0.704115800 0.435788200 0.514514900 0.757023620 0.098367930 0.359767150 0.668172160 0.097541440 0.650904100 0.506479600 0.186823210 0.337860890 0.393187380 0.149895850 0.662282430 0.552418840 0.489868350 0.105659010 0.586087660 0.579892960 0.438008160 0.824376510 0.696557110 0.251368310 0.834675650 0.718243580 0.585400800 0.652829290 0.736735910 0.107450990 0.646662320 0.831590890 0.410870700 0.887787000 0.945480190 0.281512970 0.886392130 0.977866760 0.593568600 0.983325480 0.835488210 0.182805940 0.934873140 0.829467640 0.485947470 0.724993590 0.910405040 0.191573100 0.691464950 0.906715390 0.519213050 0.774439330 0.622893030 0.359716800 0.670943140 0.578285660 0.651385770 0.518404930 0.682313640 0.334156250 0.416192310 0.597474030 0.679069990 0.566754450 0.339688290 0.693780440 0.541656050 0.268540600 0.582929840 0.828783460 0.778949160 0.698682740 0.121144130 0.366154550 0.673401500 0.168136690 0.645295680 0.626716580 0.669872920 0.498744270 0.763352810 0.412851250 0.655910260 0.783388200 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 0.614796150 0.227377740 0.559786160 0.081853290 0.014165920 0.619165860 0.767709110 0.857126330 0.694720480 0.148693210 0.269640780 0.674979910 0.120487510 0.612642620 0.660847540 0.766197890 0.525182400 0.769909250 0.492294360 0.610333980 0.802881440 0.371877780 0.681480980 0.741960800 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 0.30307702 0.08836198 0.60892491 0.09875466 0.39636328 0.14960589 0.09175050 0.38081738 0.46249679 0.34979392 0.36970528 0.22855908 0.34336856 0.34689231 0.53637753 0.12718076 0.63004427 0.38190353 0.37793744 0.62311426 0.30659165 0.32731889 0.59219111 0.61731100 0.11184132 0.89487796 0.14651290 0.08661261 0.87484949 0.46349353 0.35794535 0.87060901 0.22842442 0.34380719 0.83971295 0.53897415 0.62312074 0.17205522 0.38665933 0.86779158 0.09776814 0.30813077 0.81385584 0.12139329 0.61670055 0.59499124 0.36786559 0.14846795 0.59834430 0.42354501 0.46091515 0.84522695 0.34641357 0.22941678 0.83660150 0.35283239 0.53589449 0.63049944 0.67768105 0.38507533 0.87418903 0.60348492 0.30500483 0.81853313 0.65674023 0.65105329 0.60229783 0.86839120 0.14753034 0.58836449 0.92373722 0.46315562 0.85532454 0.84916519 0.22636517 0.83958058 0.85565074 0.54464013 0.96510482 0.38685082 0.65075237 0.54333269 0.21392679 0.64946092 0.57375620 0.50871211 0.70161959 0.06979728 0.01607662 0.10328303 0.07971185 0.02959534 0.43841933 0.29968347 0.24161658 0.26834537 0.30179984 0.18684209 0.55225159 0.15262717 0.26953586 0.10753222 0.15439691 0.27742947 0.41492037 0.41638349 0.49043599 0.26782279 0.35723897 0.43774688 0.59486263 0.46339524 0.30978270 0.18402270 0.44665446 0.37579331 0.48059199 0.22092850 0.43636663 0.19433770 0.19640346 0.40675163 0.51361326 0.26555304 0.07111707 0.35623112 0.15164833 0.07115292 0.63749292 0.01222659 0.14555803 0.33606318 0.89665945 0.23004119 0.65826469 0.04900166 0.52119520 0.10964624 0.06911307 0.52795115 0.43120383 0.30653635 0.74301577 0.26816891 0.37723666 0.68730298 0.56295457 0.16401534 0.76347717 0.10659076 0.14225833 0.77914946 0.41206190 0.41996788 0.99310730 0.26823647 0.37544898 0.94423440 0.59147439 0.47481296 0.81026258 0.18553030 0.43805417 0.87110101 0.48357470 0.23173416 0.93584234 0.19210836 0.18499324 0.86462721 0.51958593 0.27529687 0.57822981 0.35835860 0.02694322 0.64316760 0.32692252 0.92394648 0.53834619 0.67896081 0.55618643 0.98867530 0.10445172 0.57376375 0.08112252 0.44143826 0.81565180 0.19577847 0.25642726 0.78398888 0.20040009 0.55600736 0.64871340 0.23768823 0.10821484 0.65703060 0.32555530 0.41014952 0.87729862 0.44575245 0.28349654 0.92089512 0.42809234 0.58587912 0.97333773 0.33018608 0.18583332 0.94467715 0.32735951 0.48706369 0.71448669 0.40617575 0.19448742 0.70411580 0.43578820 0.51451490 0.75702362 0.09836793 0.35976715 0.66817216 0.09754144 0.65090410 0.50647960 0.18682321 0.33786089 0.39318738 0.14989585 0.66228243 0.55241884 0.48986835 0.10565901 0.58608766 0.57989296 0.43800816 0.82437651 0.69655711 0.25136831 0.83467565 0.71824358 0.58540080 0.65282929 0.73673591 0.10745099 0.64666232 0.83159089 0.41087070 0.88778700 0.94548019 0.28151297 0.88639213 0.97786676 0.59356860 0.98332548 0.83548821 0.18280594 0.93487314 0.82946764 0.48594747 0.72499359 0.91040504 0.19157310 0.69146495 0.90671539 0.51921305 0.77443933 0.62289303 0.35971680 0.67094314 0.57828566 0.65138577 0.51840493 0.68231364 0.33415625 0.41619231 0.59747403 0.67906999 0.56675445 0.33968829 0.69378044 0.54165605 0.26854060 0.58292984 0.82878346 0.77894916 0.69868274 0.12114413 0.36615455 0.67340150 0.16813669 0.64529568 0.62671658 0.66987292 0.49874427 0.76335281 0.41285125 0.65591026 0.78338820 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 0.61479615 0.22737774 0.55978616 0.08185329 0.01416592 0.61916586 0.76770911 0.85712633 0.69472048 0.14869321 0.26964078 0.67497991 0.12048751 0.61264262 0.66084754 0.76619789 0.52518240 0.76990925 0.49229436 0.61033398 0.80288144 0.37187778 0.68148098 0.74196080 position of ions in cartesian coordinates (Angst): 1.23144282 1.25623588 9.04180533 3.62532164 1.19678140 7.19419868 2.95327947 0.86102741 14.26569794 0.96229701 3.86229064 3.50491892 0.89404623 3.71080641 10.83522680 3.40850389 3.60252655 5.35460899 3.34589313 3.38022967 12.56608113 1.23929002 6.13935298 8.94711369 3.68274336 6.07182475 7.18273107 3.18950001 5.77049968 14.46216457 1.08981761 8.71997720 3.43245734 0.84398099 8.52481338 10.85857810 3.48793403 8.48349279 5.35145422 3.35016728 8.18243169 12.62691391 6.07188789 1.67656112 9.05853105 8.45603885 0.95268404 7.21878908 7.93047174 1.18289506 14.44786314 5.79778504 3.58460003 3.47825962 5.83045833 4.12715811 10.79817264 8.23616187 3.37556468 5.37470291 8.15211273 3.43811171 12.55476463 6.14378830 6.60354101 9.02142161 8.51837765 5.88055018 7.14555556 7.97604875 6.39948696 15.25266814 5.86898279 8.46188174 3.45629360 5.73321187 9.00119107 10.85066166 8.33455602 8.27453734 5.30321077 8.18114184 8.33773462 12.75965468 9.40429020 3.76959818 15.24561828 5.29440760 2.08457110 15.21536261 5.59086401 4.95705359 16.43731924 0.68012703 0.15665573 2.41968178 0.77673777 0.28838646 10.27114777 2.92021163 2.35438927 6.28670946 2.94083422 1.82064911 12.93797353 1.48724799 2.62644367 2.51923044 1.50449290 2.70336153 9.72062165 4.05737397 4.77896523 6.27446662 3.48105084 4.26554568 13.93625134 4.51547151 3.01862176 4.31122493 4.35234399 3.66185027 11.25915535 2.15279800 4.25209608 4.55288145 1.91381816 3.96351804 12.03276710 2.58763380 0.69298749 8.34566869 1.47770985 0.69333682 14.93498013 0.11913981 1.41836402 7.87318064 8.73733661 2.24159497 15.42161451 0.47748786 5.07869281 2.56875702 0.67345987 5.14452495 10.10210534 2.98698829 7.24018343 6.28257541 3.67591473 6.69730017 13.18871952 1.59821796 7.43956586 2.49717422 1.38621069 7.59228167 9.65365433 4.09230141 9.67715533 6.28415818 3.65849500 9.20092215 13.85687274 4.62672942 7.89545786 4.34654450 4.26854001 8.48828699 11.32903333 2.25809181 9.11914723 4.50065318 1.80263333 8.42520421 12.17269290 2.68258080 5.63445630 8.39551061 0.26254336 6.26723091 7.65903618 9.00323016 5.24581755 15.90647659 5.41965855 9.63396850 2.44706147 5.59093758 0.79048379 10.34187430 7.94797215 1.90772806 6.00749579 7.63943852 1.95276260 13.02596251 6.32127096 2.31611017 2.53522264 6.40231642 3.17231502 9.60885171 8.54867849 4.34355451 6.64166622 8.97349674 4.17146875 13.72578854 9.48451431 3.21743882 4.35364355 9.20523645 3.18989582 11.41077227 6.96218694 3.95790648 4.55638904 6.86112967 4.24645967 12.05389043 7.37668040 0.95852859 8.42850966 6.51088334 0.95047500 15.24917297 4.93529930 1.82046514 7.91529682 3.83134365 1.46063313 15.51574084 5.38294595 4.77343396 2.47534548 5.71102571 5.65066257 10.26151501 8.03298851 6.78747538 5.88897633 8.13334663 6.99879528 13.71458261 6.36137751 7.17899046 2.51732741 6.30128458 8.10328774 9.62574728 8.65088062 9.21306153 6.59519578 8.63728856 9.52864663 13.90593522 9.58183814 8.14126447 4.28271906 9.10970304 8.08259811 11.38462182 7.06456954 8.87127804 4.48811328 6.73785574 8.83532491 12.16395719 7.54638465 6.06966901 8.42733008 6.53788466 5.63500052 15.26045738 5.05150353 6.64868245 7.82850569 4.05551105 5.82197814 15.90903442 5.52263672 3.31003140 16.25366614 5.27806988 2.61674554 13.65669375 8.07593124 7.59032988 16.36851565 1.18046717 3.56792710 15.77623485 1.63837771 6.28796760 14.68251549 6.52745609 4.85992377 17.88358536 4.02295469 6.39139946 18.35296807 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 5.99077042 2.21564146 13.11449102 0.79760465 0.13803726 14.50561964 7.48080323 8.35211324 16.27568909 1.44891422 2.62746605 15.81321334 1.17406885 5.96978573 15.48212470 7.46607742 5.11754536 18.03718754 4.79707378 5.94728961 18.80964945 3.62369609 6.64056874 17.38242019 -------------------------------------------------------------------------------------------------------- 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) : 0.4225768E+04 (-0.2385231E+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 = 45928.63386875 -Hartree energ DENC = -76051.94562933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.12220687 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02650038 eigenvalues EBANDS = -1923.12928759 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.76757549 eV energy without entropy = 4225.74107511 energy(sigma->0) = 4225.75874203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3369 total energy-change (2. order) :-0.4653884E+04 (-0.4558478E+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 = 45928.63386875 -Hartree energ DENC = -76051.94562933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.12220687 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01543948 eigenvalues EBANDS = -6577.00248167 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.11667950 eV energy without entropy = -428.13211898 energy(sigma->0) = -428.12182599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5128931E+03 (-0.5106141E+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 = 45928.63386875 -Hartree energ DENC = -76051.94562933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.12220687 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01668554 eigenvalues EBANDS = -7089.89680504 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -941.00975681 eV energy without entropy = -941.02644235 energy(sigma->0) = -941.01531866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1229436E+02 (-0.1224736E+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 = 45928.63386875 -Hartree energ DENC = -76051.94562933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.12220687 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01660394 eigenvalues EBANDS = -7102.19108603 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.30411940 eV energy without entropy = -953.32072333 energy(sigma->0) = -953.30965404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.4063635E+00 (-0.4058264E+00) number of electron 559.9999958 magnetization augmentation part 51.8812812 magnetization Broyden mixing: rms(total) = 0.81021E+01 rms(broyden)= 0.80964E+01 rms(prec ) = 0.84154E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45928.63386875 -Hartree energ DENC = -76051.94562933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.12220687 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01648529 eigenvalues EBANDS = -7102.59733091 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.71048293 eV energy without entropy = -953.72696822 energy(sigma->0) = -953.71597802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1082538E+03 (-0.4724249E+02) number of electron 559.9999966 magnetization augmentation part 42.1994237 magnetization Broyden mixing: rms(total) = 0.37479E+01 rms(broyden)= 0.37456E+01 rms(prec ) = 0.37806E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1298 1.1298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45928.63386875 -Hartree energ DENC = -77359.50538403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1798.98137992 PAW double counting = 45755.45729862 -45358.78978733 entropy T*S EENTRO = 0.01403785 eigenvalues EBANDS = -5746.96523649 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45665173 eV energy without entropy = -845.47068957 energy(sigma->0) = -845.46133101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.4349769E+00 (-0.1436930E+01) number of electron 559.9999968 magnetization augmentation part 41.5378660 magnetization Broyden mixing: rms(total) = 0.14588E+01 rms(broyden)= 0.14585E+01 rms(prec ) = 0.14868E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2748 1.2748 1.2748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45928.63386875 -Hartree energ DENC = -77565.50844733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1809.78413176 PAW double counting = 65118.82240841 -64721.76801243 entropy T*S EENTRO = 0.01347844 eigenvalues EBANDS = -5551.71627345 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.02167487 eV energy without entropy = -845.03515330 energy(sigma->0) = -845.02616768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3209192E+00 (-0.9556611E-01) number of electron 559.9999967 magnetization augmentation part 41.7443988 magnetization Broyden mixing: rms(total) = 0.59656E+00 rms(broyden)= 0.59654E+00 rms(prec ) = 0.61384E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5594 1.0853 1.0853 2.5077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45928.63386875 -Hartree energ DENC = -77664.76309734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1813.69569736 PAW double counting = 75026.43160937 -74629.44402318 entropy T*S EENTRO = 0.01377575 eigenvalues EBANDS = -5455.98575740 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.70075571 eV energy without entropy = -844.71453146 energy(sigma->0) = -844.70534762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.3972340E-01 (-0.4190208E-01) number of electron 559.9999967 magnetization augmentation part 41.6705861 magnetization Broyden mixing: rms(total) = 0.86503E-01 rms(broyden)= 0.86459E-01 rms(prec ) = 0.97134E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4846 2.5191 1.3579 1.0308 1.0308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45928.63386875 -Hartree energ DENC = -77792.06300483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.55263010 PAW double counting = 82845.18383440 -82448.76419798 entropy T*S EENTRO = 0.01372668 eigenvalues EBANDS = -5333.93506042 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.66103231 eV energy without entropy = -844.67475899 energy(sigma->0) = -844.66560787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.4050527E-02 (-0.6626392E-02) number of electron 559.9999967 magnetization augmentation part 41.6321019 magnetization Broyden mixing: rms(total) = 0.59317E-01 rms(broyden)= 0.59290E-01 rms(prec ) = 0.67953E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3856 2.5561 1.6420 1.0206 1.0206 0.6887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45928.63386875 -Hartree energ DENC = -77815.04483309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.05162128 PAW double counting = 82403.88504084 -82007.43058840 entropy T*S EENTRO = 0.01381509 eigenvalues EBANDS = -5311.49117829 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.66508284 eV energy without entropy = -844.67889792 energy(sigma->0) = -844.66968786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.1663903E-02 (-0.6747076E-03) number of electron 559.9999967 magnetization augmentation part 41.6431796 magnetization Broyden mixing: rms(total) = 0.32356E-01 rms(broyden)= 0.32352E-01 rms(prec ) = 0.41740E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4759 2.5095 2.2904 1.0202 1.0202 1.0076 1.0076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45928.63386875 -Hartree energ DENC = -77828.00910063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.19127189 PAW double counting = 82184.67939585 -81788.14278456 entropy T*S EENTRO = 0.01390280 eigenvalues EBANDS = -5298.74714402 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.66341893 eV energy without entropy = -844.67732173 energy(sigma->0) = -844.66805320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.1210738E-02 (-0.6557767E-03) number of electron 559.9999967 magnetization augmentation part 41.6440463 magnetization Broyden mixing: rms(total) = 0.11401E-01 rms(broyden)= 0.11389E-01 rms(prec ) = 0.21033E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5071 2.9668 2.5127 1.1499 1.1499 0.9080 0.9310 0.9310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45928.63386875 -Hartree energ DENC = -77846.74091875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.33864157 PAW double counting = 81858.26609567 -81461.66051835 entropy T*S EENTRO = 0.01404913 eigenvalues EBANDS = -5280.23059721 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.66220819 eV energy without entropy = -844.67625733 energy(sigma->0) = -844.66689124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1470885E-02 (-0.4084922E-03) number of electron 559.9999967 magnetization augmentation part 41.6486168 magnetization Broyden mixing: rms(total) = 0.13069E-01 rms(broyden)= 0.13063E-01 rms(prec ) = 0.17530E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5027 3.0955 2.5450 1.1651 1.1651 1.1516 1.1516 0.8738 0.8738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45928.63386875 -Hartree energ DENC = -77860.84641971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.42037915 PAW double counting = 81770.97975170 -81374.33027988 entropy T*S EENTRO = 0.01414784 eigenvalues EBANDS = -5266.25229791 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.66367908 eV energy without entropy = -844.67782692 energy(sigma->0) = -844.66839503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.3270818E-02 (-0.2644612E-03) number of electron 559.9999967 magnetization augmentation part 41.6468167 magnetization Broyden mixing: rms(total) = 0.88864E-02 rms(broyden)= 0.88777E-02 rms(prec ) = 0.12029E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6040 3.4899 2.4457 2.2299 1.1652 1.1652 0.9054 1.0174 1.0085 1.0085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45928.63386875 -Hartree energ DENC = -77869.25282168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.45223491 PAW double counting = 81821.44203004 -81424.79602794 entropy T*S EENTRO = 0.01418586 eigenvalues EBANDS = -5257.87759082 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.66694990 eV energy without entropy = -844.68113575 energy(sigma->0) = -844.67167852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.4556867E-02 (-0.1278678E-03) number of electron 559.9999967 magnetization augmentation part 41.6461917 magnetization Broyden mixing: rms(total) = 0.40292E-02 rms(broyden)= 0.40227E-02 rms(prec ) = 0.56730E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7235 4.8698 2.7873 2.4708 1.0792 1.0792 1.1047 1.1047 0.8925 0.9231 0.9231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45928.63386875 -Hartree energ DENC = -77879.17789029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.48481435 PAW double counting = 81910.71518652 -81514.07237933 entropy T*S EENTRO = 0.01428700 eigenvalues EBANDS = -5247.98656476 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.67150676 eV energy without entropy = -844.68579376 energy(sigma->0) = -844.67626910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2062110E-02 (-0.4252942E-04) number of electron 559.9999967 magnetization augmentation part 41.6445110 magnetization Broyden mixing: rms(total) = 0.37124E-02 rms(broyden)= 0.37110E-02 rms(prec ) = 0.43539E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7139 5.3839 2.7976 2.4599 1.0229 1.0229 1.2876 1.0149 1.0149 1.0697 0.9314 0.8467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45928.63386875 -Hartree energ DENC = -77883.55012971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.49391239 PAW double counting = 81923.14370937 -81526.50656412 entropy T*S EENTRO = 0.01429232 eigenvalues EBANDS = -5243.61982885 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.67356887 eV energy without entropy = -844.68786119 energy(sigma->0) = -844.67833298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.9452314E-03 (-0.2117199E-04) number of electron 559.9999967 magnetization augmentation part 41.6446448 magnetization Broyden mixing: rms(total) = 0.25661E-02 rms(broyden)= 0.25643E-02 rms(prec ) = 0.30328E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7252 5.6347 2.8082 2.4475 1.4044 1.4044 1.1004 1.1004 1.0749 0.8898 0.8898 0.9738 0.9738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45928.63386875 -Hartree energ DENC = -77884.60992165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.49096107 PAW double counting = 81909.60238693 -81512.96521039 entropy T*S EENTRO = 0.01428418 eigenvalues EBANDS = -5242.55805397 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.67451411 eV energy without entropy = -844.68879829 energy(sigma->0) = -844.67927550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2526 total energy-change (2. order) :-0.7660473E-03 (-0.3491034E-05) number of electron 559.9999967 magnetization augmentation part 41.6449560 magnetization Broyden mixing: rms(total) = 0.12322E-02 rms(broyden)= 0.12318E-02 rms(prec ) = 0.16085E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8717 7.0181 3.2071 2.4989 2.4989 0.9532 0.9532 1.1650 1.1650 1.0633 1.0633 0.8603 0.9429 0.9429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45928.63386875 -Hartree energ DENC = -77885.23253016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.48668457 PAW double counting = 81900.25825999 -81503.62187815 entropy T*S EENTRO = 0.01429057 eigenvalues EBANDS = -5241.93114671 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.67528015 eV energy without entropy = -844.68957072 energy(sigma->0) = -844.68004368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2616 total energy-change (2. order) :-0.5493727E-03 (-0.3613023E-05) number of electron 559.9999967 magnetization augmentation part 41.6451839 magnetization Broyden mixing: rms(total) = 0.71538E-03 rms(broyden)= 0.71475E-03 rms(prec ) = 0.85673E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8567 7.1810 3.3196 2.5624 2.4549 1.2602 1.2602 0.9693 0.9693 1.0439 1.0439 1.1091 1.0460 0.8870 0.8870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45928.63386875 -Hartree energ DENC = -77885.93321538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.48437796 PAW double counting = 81894.23276610 -81497.59710573 entropy T*S EENTRO = 0.01429082 eigenvalues EBANDS = -5241.22798304 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.67582953 eV energy without entropy = -844.69012035 energy(sigma->0) = -844.68059313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.9951832E-04 (-0.3060107E-05) number of electron 559.9999967 magnetization augmentation part 41.6450181 magnetization Broyden mixing: rms(total) = 0.65185E-03 rms(broyden)= 0.65066E-03 rms(prec ) = 0.72913E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8116 7.4354 3.4363 2.7585 2.4580 1.1930 1.1930 0.9655 0.9655 1.1425 1.1425 0.9386 0.8622 0.8622 0.9103 0.9103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45928.63386875 -Hartree energ DENC = -77885.99961543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.48634056 PAW double counting = 81896.21722488 -81499.58112459 entropy T*S EENTRO = 0.01429246 eigenvalues EBANDS = -5241.16408667 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.67592904 eV energy without entropy = -844.69022151 energy(sigma->0) = -844.68069320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.4168334E-04 (-0.3344301E-06) number of electron 559.9999967 magnetization augmentation part 41.6451568 magnetization Broyden mixing: rms(total) = 0.51242E-03 rms(broyden)= 0.51237E-03 rms(prec ) = 0.56188E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8043 7.4502 3.5489 2.7511 2.3956 1.3229 1.3229 1.3354 0.9769 0.9769 1.0121 1.0121 1.0625 1.0625 0.8968 0.8968 0.8456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45928.63386875 -Hartree energ DENC = -77886.02253786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.48585547 PAW double counting = 81895.05244279 -81498.41548071 entropy T*S EENTRO = 0.01429355 eigenvalues EBANDS = -5241.14158371 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.67597073 eV energy without entropy = -844.69026428 energy(sigma->0) = -844.68073525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.2636352E-04 (-0.2457668E-06) number of electron 559.9999967 magnetization augmentation part 41.6451613 magnetization Broyden mixing: rms(total) = 0.20483E-03 rms(broyden)= 0.20460E-03 rms(prec ) = 0.24736E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9065 7.8720 4.6774 2.9325 2.4977 2.2414 0.9823 0.9823 0.9799 0.9799 1.2511 1.2511 1.0702 0.9874 0.9874 0.9844 0.8667 0.8667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45928.63386875 -Hartree energ DENC = -77886.03211636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.48642296 PAW double counting = 81896.85260440 -81500.21520921 entropy T*S EENTRO = 0.01429524 eigenvalues EBANDS = -5241.13303386 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.67599709 eV energy without entropy = -844.69029234 energy(sigma->0) = -844.68076217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1697386E-04 (-0.1306465E-06) number of electron 559.9999967 magnetization augmentation part 41.6451243 magnetization Broyden mixing: rms(total) = 0.97153E-04 rms(broyden)= 0.97008E-04 rms(prec ) = 0.11718E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8783 8.0773 4.5855 2.8846 2.5156 2.2387 1.0343 1.0343 0.9761 0.9761 1.2830 1.2830 1.2414 1.0620 1.0620 0.9360 0.8381 0.8908 0.8908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45928.63386875 -Hartree energ DENC = -77886.06716600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.48722294 PAW double counting = 81897.00257558 -81500.36480231 entropy T*S EENTRO = 0.01429754 eigenvalues EBANDS = -5241.09918155 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.67601407 eV energy without entropy = -844.69031160 energy(sigma->0) = -844.68077991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.1462206E-05 (-0.6536995E-07) number of electron 559.9999967 magnetization augmentation part 41.6451243 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45928.63386875 -Hartree energ DENC = -77886.08468589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.48742041 PAW double counting = 81897.16230595 -81500.52473239 entropy T*S EENTRO = 0.01429835 eigenvalues EBANDS = -5241.08166170 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.67601553 eV energy without entropy = -844.69031387 energy(sigma->0) = -844.68078164 -------------------------------------------------------------------------------------------------------- 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 -90.2602 2 -90.2727 3 -90.1843 4 -89.9643 5 -90.0142 6 -90.2131 7 -90.3261 8 -90.1486 9 -90.2174 10 -90.0936 11 -89.9383 12 -90.3664 13 -90.2010 14 -90.2277 15 -90.4062 16 -90.2528 17 -91.1240 18 -89.9780 19 -90.3275 20 -90.1839 21 -90.3882 22 -90.1957 23 -90.1484 24 -90.5655 25 -89.9580 26 -90.5085 27 -90.1789 28 -91.1325 29 -90.7407 30 -90.5432 31 -91.2243 32 -75.4608 33 -76.2480 34 -76.1339 35 -75.9760 36 -76.4751 37 -76.0721 38 -76.1274 39 -75.7471 40 -76.0624 41 -76.1841 42 -76.0706 43 -75.6973 44 -76.1581 45 -76.2784 46 -76.1597 47 -76.6663 48 -75.4889 49 -75.9407 50 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0.222474 1.08982 8.71998 3.43246 -0.003051 -0.008710 -0.008443 0.84398 8.52481 10.85858 0.264572 -0.127999 -0.077653 3.48793 8.48349 5.35145 -0.012510 -0.030928 -0.056866 3.35017 8.18243 12.62691 0.090852 -0.179274 0.051349 6.07189 1.67656 9.05853 0.019749 -0.043093 -0.176402 8.45604 0.95268 7.21879 0.077337 -0.025191 -0.073267 7.93047 1.18290 14.44786 0.073349 0.005003 -0.045869 5.79779 3.58460 3.47826 0.036450 -0.022176 0.016463 5.83046 4.12716 10.79817 -0.290166 0.852606 -0.187831 8.23616 3.37556 5.37470 0.017977 0.053650 -0.054266 8.15211 3.43811 12.55476 0.000371 0.010944 -0.024849 6.14379 6.60354 9.02142 -0.065180 -0.077125 0.146379 8.51838 5.88055 7.14556 0.055295 0.025268 0.054166 7.97605 6.39949 15.25267 -0.241856 -0.135458 -0.071682 5.86898 8.46188 3.45629 0.037844 0.001627 0.032374 5.73321 9.00119 10.85066 0.325943 -0.655256 0.586051 8.33456 8.27454 5.30321 0.004211 0.003005 -0.078927 8.18114 8.33773 12.75965 0.032799 0.018720 -0.018781 9.40429 3.76960 15.24562 -0.010437 0.011931 0.027765 5.29441 2.08457 15.21536 -0.034201 0.461866 0.276120 5.59086 4.95705 16.43732 0.363879 0.317591 -0.451878 0.68013 0.15666 2.41968 -0.010173 -0.013794 0.007107 0.77674 0.28839 10.27115 -0.117081 0.019537 -0.089676 2.92021 2.35439 6.28671 0.004301 0.015281 0.019754 2.94083 1.82065 12.93797 -0.009421 -0.045240 -0.019260 1.48725 2.62644 2.51923 0.007584 0.035929 -0.001450 1.50449 2.70336 9.72062 -0.021163 -0.162010 -0.087932 4.05737 4.77897 6.27447 0.022050 -0.080229 -0.023882 3.48105 4.26555 13.93625 -0.008100 -0.083783 -0.005805 4.51547 3.01862 4.31122 0.037571 -0.020767 -0.005095 4.35234 3.66185 11.25916 -0.517078 -0.690042 1.238263 2.15280 4.25210 4.55288 -0.046975 0.021529 0.002471 1.91382 3.96352 12.03277 0.023729 0.011591 0.003199 2.58763 0.69299 8.34567 0.033144 -0.004118 -0.032511 1.47771 0.69334 14.93498 -0.080300 -0.013396 -0.007845 0.11914 1.41836 7.87318 -0.042473 0.026756 -0.042121 8.73734 2.24159 15.42161 -0.005122 0.035587 0.011580 0.47749 5.07869 2.56876 -0.005492 -0.010959 0.010834 0.67346 5.14452 10.10211 -0.265177 0.166024 -0.466899 2.98699 7.24018 6.28258 -0.015313 0.055839 -0.022676 3.67591 6.69730 13.18872 0.041726 0.080293 0.252163 1.59822 7.43957 2.49717 0.005324 -0.004975 0.007259 1.38621 7.59228 9.65365 -0.025517 0.123571 0.037619 4.09230 9.67716 6.28416 0.019137 -0.034613 0.007350 3.65850 9.20092 13.85687 0.004565 0.002927 -0.007348 4.62673 7.89546 4.34654 0.019828 0.003523 0.014722 4.26854 8.48829 11.32903 0.212241 0.077619 -0.189869 2.25809 9.11915 4.50065 -0.025810 0.026225 0.014285 1.80263 8.42520 12.17269 0.029956 -0.011062 0.016291 2.68258 5.63446 8.39551 0.065362 0.022349 -0.081339 0.26254 6.26723 7.65904 -0.015105 0.063220 -0.088622 9.00323 5.24582 15.90648 0.095590 -0.044647 0.094317 5.41966 9.63397 2.44706 0.010176 -0.012550 0.000524 5.59094 0.79048 10.34187 0.078785 -0.041087 0.226980 7.94797 1.90773 6.00750 -0.027764 0.032093 0.024069 7.63944 1.95276 13.02596 0.027636 -0.028760 0.015696 6.32127 2.31611 2.53522 -0.016640 0.020919 -0.001751 6.40232 3.17232 9.60885 0.082056 -0.061375 0.175727 8.54868 4.34355 6.64167 -0.013637 -0.094503 -0.048413 8.97350 4.17147 13.72579 0.058917 0.026507 0.003775 9.48451 3.21744 4.35364 0.059485 -0.030281 -0.015432 9.20524 3.18990 11.41077 1.078158 -0.327269 -1.754873 6.96219 3.95791 4.55639 -0.049925 0.014490 -0.001909 6.86113 4.24646 12.05389 0.028810 -0.006010 -0.024369 7.37668 0.95853 8.42851 -0.082616 0.024170 0.064963 6.51088 0.95048 15.24917 -0.017657 -0.108572 -0.007356 4.93530 1.82047 7.91530 0.065220 0.014861 0.070494 3.83134 1.46063 15.51574 -0.022212 -0.127423 0.000670 5.38295 4.77343 2.47535 -0.007172 0.001783 -0.021428 5.71103 5.65066 10.26152 -0.185151 0.063358 -0.351249 8.03299 6.78748 5.88898 -0.033298 0.046463 -0.012131 8.13335 6.99880 13.71458 0.180481 0.036685 -0.041296 6.36138 7.17899 2.51733 0.012017 0.013692 0.000743 6.30128 8.10329 9.62575 -0.007722 0.114051 -0.065317 8.65088 9.21306 6.59520 0.009634 -0.033263 0.002901 8.63729 9.52865 13.90594 0.008473 0.063632 0.014922 9.58184 8.14126 4.28272 0.069270 -0.025088 0.000035 9.10970 8.08260 11.38462 -0.764445 0.358164 1.689120 7.06457 8.87128 4.48811 -0.063621 0.041401 -0.017378 6.73786 8.83532 12.16396 0.016948 0.007667 -0.018388 7.54638 6.06967 8.42733 -0.014242 -0.010142 -0.020808 6.53788 5.63500 15.26046 -0.501718 -0.160625 0.251504 5.05150 6.64868 7.82851 -0.001788 0.019886 -0.061150 4.05551 5.82198 15.90903 1.221793 -1.014885 0.081426 5.52264 3.31003 16.25367 -0.444905 0.567749 -0.263884 5.27807 2.61675 13.65669 -0.043528 -0.070381 -0.070380 8.07593 7.59033 16.36852 0.082901 0.024531 0.065072 1.18047 3.56793 15.77623 -0.004527 0.019302 -0.027328 1.63838 6.28797 14.68252 0.576297 -0.142541 0.389226 6.52746 4.85992 17.88359 -1.323305 0.624336 -0.498965 4.02295 6.39140 18.35297 -1.410329 0.803948 0.002654 0.98784 1.10046 2.51593 0.002806 -0.016535 -0.010769 1.92887 2.91052 1.70251 0.007127 -0.015636 -0.000117 0.91756 5.97300 2.56970 0.009169 0.008456 -0.007493 2.02938 7.68826 1.66312 0.000072 -0.014176 0.010612 5.75480 0.82636 2.53414 0.003694 -0.014534 -0.025607 6.69750 2.58163 1.68004 0.000996 -0.011754 0.005569 5.75744 5.69562 2.54052 0.013706 0.016306 -0.007452 6.75099 7.43171 1.66419 0.005348 -0.018393 0.009396 5.99077 2.21564 13.11449 0.063925 -0.028885 -0.104352 0.79760 0.13804 14.50562 -0.020112 -0.000662 0.003301 7.48080 8.35211 16.27569 -0.007031 0.027619 0.001258 1.44891 2.62747 15.81321 0.030786 -0.039612 0.003391 1.17407 5.96979 15.48212 0.044233 0.043254 -0.025280 7.46608 5.11755 18.03719 -0.813470 0.270294 -0.640998 4.79707 5.94729 18.80965 -0.784415 0.682467 -1.877608 3.62370 6.64057 17.38242 2.643950 -1.694540 2.569336 ----------------------------------------------------------------------------------- total drift: 0.058733 0.057160 0.062690 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -844.6760155276 eV energy without entropy= -844.6903138727 energy(sigma->0) = -844.68078164 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.632 0.988 0.504 2.124 4 0.627 0.982 0.503 2.113 5 0.624 0.998 0.532 2.154 6 0.619 0.975 0.509 2.103 7 0.606 0.928 0.473 2.007 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.621 0.946 0.467 2.035 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.120 13 0.619 0.975 0.508 2.102 14 0.624 0.988 0.517 2.130 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 2.048 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.129 20 0.617 0.981 0.519 2.118 21 0.637 1.033 0.559 2.228 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.946 0.471 2.036 25 0.629 0.983 0.500 2.112 26 0.616 0.966 0.502 2.084 27 0.617 0.981 0.518 2.116 28 0.601 0.899 0.438 1.938 29 0.623 0.956 0.474 2.052 30 0.629 0.980 0.497 2.105 31 0.596 0.830 0.372 1.797 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.979 0.006 4.221 36 1.238 2.972 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.236 3.000 0.006 4.242 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.238 3.008 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 3.005 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 4.237 50 1.235 2.988 0.006 4.228 51 1.237 2.983 0.006 4.225 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 4.235 56 1.235 2.991 0.006 4.231 57 1.232 3.001 0.005 4.239 58 1.234 2.992 0.005 4.231 59 1.234 2.995 0.005 4.233 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.240 2.952 0.006 4.199 63 1.239 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.991 0.007 4.240 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.999 0.007 4.247 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 2.998 0.006 4.242 75 1.232 3.005 0.005 4.241 76 1.241 2.957 0.007 4.204 77 1.231 3.005 0.005 4.241 78 1.245 2.972 0.008 4.225 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.241 81 1.235 2.994 0.006 4.235 82 1.229 2.973 0.005 4.207 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.203 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.240 2.975 0.006 4.221 93 1.231 3.007 0.005 4.242 94 1.243 2.895 0.004 4.143 95 1.234 2.978 0.005 4.217 96 1.246 2.984 0.011 4.240 97 1.243 2.957 0.011 4.211 98 1.246 2.957 0.011 4.214 99 1.246 2.947 0.010 4.203 100 1.235 2.931 0.008 4.174 101 1.216 2.934 0.007 4.158 102 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 0.148 0.006 0.000 0.155 111 0.148 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 0.145 0.005 0.000 0.151 116 0.136 0.005 0.000 0.142 117 0.115 0.004 0.000 0.119 -------------------------------------------------- tot 108.02 239.04 15.99 363.05 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): 1086.105 User time (sec): 895.764 System time (sec): 190.340 Elapsed time (sec): 1086.263 Maximum memory used (kb): 943040. Average memory used (kb): N/A Minor page faults: 305520 Major page faults: 0 Voluntary context switches: 22889