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 2025.07.02 05:02:29 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 0.299 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65 4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.092 0.381 0.462- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.344 0.345 0.536- 39 1.64 43 1.64 35 1.66 41 1.67 8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.338 0.590 0.618- 39 1.62 99 1.63 51 1.64 94 1.66 11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.63 13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.345 0.837 0.539- 51 1.62 57 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 0.813 0.124 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.598 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.838 0.355 0.536- 72 1.58 74 1.60 70 1.61 66 1.64 22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.822 0.655 0.649- 92 1.63 97 1.64 82 1.65 62 1.69 25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.67 27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.841 0.858 0.545- 90 1.64 82 1.64 88 1.67 86 1.72 29 0.967 0.388 0.651- 98 1.62 70 1.64 62 1.67 47 1.68 30 0.540 0.216 0.648- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.576 0.513 0.694- 92 1.64 95 1.64 100 1.65 94 1.65 32 0.070 0.016 0.103- 102 1.00 11 1.61 33 0.080 0.030 0.438- 12 1.62 1 1.63 34 0.300 0.242 0.268- 2 1.63 6 1.63 35 0.298 0.185 0.551- 3 1.64 7 1.66 36 0.153 0.270 0.108- 103 0.97 4 1.67 37 0.154 0.277 0.415- 1 1.62 5 1.62 38 0.416 0.490 0.268- 9 1.62 6 1.63 39 0.357 0.435 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 1.60 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.148 0.070 0.636- 111 0.98 3 1.63 46 0.012 0.146 0.336- 16 1.62 1 1.62 47 0.895 0.233 0.659- 17 1.65 29 1.68 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 0.385 0.688 0.565- 14 1.62 10 1.64 52 0.164 0.763 0.107- 105 0.97 11 1.67 53 0.142 0.779 0.412- 12 1.62 8 1.62 54 0.420 0.993 0.268- 2 1.63 13 1.63 55 0.374 0.944 0.591- 3 1.62 14 1.63 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 0.186 0.859 0.519- 14 1.63 12 1.63 60 0.275 0.578 0.358- 8 1.63 9 1.63 61 0.027 0.643 0.327- 23 1.62 8 1.62 62 0.925 0.538 0.680- 29 1.67 24 1.69 63 0.556 0.989 0.104- 106 1.00 25 1.61 64 0.574 0.081 0.441- 26 1.62 15 1.63 65 0.816 0.196 0.256- 16 1.62 20 1.62 66 0.784 0.204 0.557- 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 0.924 0.430 0.586- 21 1.61 29 1.64 71 0.973 0.330 0.186- 20 1.62 4 1.62 72 0.945 0.327 0.487- 21 1.58 5 1.63 73 0.714 0.406 0.194- 20 1.62 18 1.63 74 0.705 0.437 0.514- 21 1.60 19 1.63 75 0.757 0.098 0.360- 15 1.62 16 1.62 76 0.666 0.100 0.651- 17 1.65 30 1.67 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.390 0.151 0.661- 30 1.62 3 1.65 79 0.552 0.490 0.106- 108 1.00 18 1.61 80 0.586 0.580 0.438- 19 1.62 22 1.62 81 0.824 0.697 0.251- 23 1.62 27 1.63 82 0.845 0.720 0.585- 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 0.981 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 1.67 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 0.678 0.572 0.644- 24 1.63 31 1.64 93 0.518 0.682 0.334- 22 1.62 9 1.62 94 0.432 0.592 0.678- 31 1.65 10 1.66 95 0.566 0.345 0.691- 30 1.62 31 1.64 96 0.537 0.262 0.580- 110 0.98 30 1.65 97 0.828 0.775 0.698- 112 0.97 24 1.64 98 0.124 0.366 0.673- 113 0.98 29 1.62 99 0.186 0.649 0.635- 114 0.97 10 1.63 100 0.646 0.547 0.756- 115 0.97 31 1.65 101 0.400 0.615 0.793- 117 0.97 116 0.97 102 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 0.614 0.225 0.558- 96 0.98 111 0.077 0.013 0.619- 45 0.98 112 0.772 0.857 0.694- 97 0.97 113 0.151 0.270 0.675- 98 0.98 114 0.138 0.610 0.667- 99 0.97 115 0.746 0.542 0.756- 100 0.97 116 0.497 0.632 0.800- 101 0.97 117 0.380 0.660 0.757- 101 0.97 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 0.299306410 0.087386790 0.607624410 0.098754660 0.396363280 0.149605890 0.091750500 0.380817380 0.462496790 0.349793920 0.369705280 0.228559080 0.343677530 0.345275170 0.536307060 0.127180760 0.630044270 0.381903530 0.377937440 0.623114260 0.306591650 0.337809680 0.590099370 0.618496710 0.111841320 0.894877960 0.146512900 0.086612610 0.874849490 0.463493530 0.357945350 0.870609010 0.228424420 0.345040380 0.836996800 0.539263880 0.623120740 0.172055220 0.386659330 0.867791580 0.097768140 0.308130770 0.812666700 0.124122580 0.617416070 0.594991240 0.367865590 0.148467950 0.598344300 0.423545010 0.460915150 0.845226950 0.346413570 0.229416780 0.837682050 0.355263050 0.536119560 0.630499440 0.677681050 0.385075330 0.874189030 0.603484920 0.305004830 0.822062580 0.655268570 0.649300560 0.602297830 0.868391200 0.147530340 0.588364490 0.923737220 0.463155620 0.855324540 0.849165190 0.226365170 0.840872200 0.857704950 0.544541510 0.966822090 0.387783020 0.651005890 0.539950800 0.216258360 0.648328760 0.576107320 0.512672790 0.694047940 0.069797280 0.016076620 0.103283030 0.079711850 0.029595340 0.438419330 0.299683470 0.241616580 0.268345370 0.297523790 0.185440210 0.550903520 0.152627170 0.269535860 0.107532220 0.154396910 0.277429470 0.414920370 0.416383490 0.490435990 0.267822790 0.357334520 0.434818660 0.595274780 0.463395240 0.309782700 0.184022700 0.446654460 0.375793310 0.480591990 0.220928500 0.436366630 0.194337700 0.197162550 0.407290430 0.513435930 0.265553040 0.071117070 0.356231120 0.147909840 0.070186600 0.636242960 0.012226590 0.145558030 0.336063180 0.895049170 0.232844640 0.659271070 0.049001660 0.521195200 0.109646240 0.069113070 0.527951150 0.431203830 0.306536350 0.743015770 0.268168910 0.384951030 0.687719550 0.564893400 0.164015340 0.763477170 0.106590760 0.142258330 0.779149460 0.412061900 0.419967880 0.993107300 0.268236470 0.373650830 0.943661030 0.591273540 0.474812960 0.810262580 0.185530300 0.438054170 0.871101010 0.483574700 0.231734160 0.935842340 0.192108360 0.185754540 0.858683210 0.519375130 0.275296870 0.578229810 0.358358600 0.026943220 0.643167600 0.326922520 0.924956400 0.537783980 0.680291880 0.556186430 0.988675300 0.104451720 0.573763750 0.081122520 0.441438260 0.815651800 0.195778470 0.256427260 0.784005410 0.203913700 0.556976420 0.648713400 0.237688230 0.108214840 0.657030600 0.325555300 0.410149520 0.877298620 0.445752450 0.283496540 0.924478980 0.430092640 0.585801270 0.973337730 0.330186080 0.185833320 0.944677150 0.327359510 0.487063690 0.714486690 0.406175750 0.194487420 0.704662360 0.436814380 0.514349160 0.757023620 0.098367930 0.359767150 0.665802810 0.100046430 0.650850290 0.506479600 0.186823210 0.337860890 0.389861430 0.151164800 0.660835900 0.552418840 0.489868350 0.105659010 0.586087660 0.579892960 0.438008160 0.824376510 0.696557110 0.251368310 0.844760570 0.720289140 0.584929220 0.652829290 0.736735910 0.107450990 0.646662320 0.831590890 0.410870700 0.887787000 0.945480190 0.281512970 0.885376910 0.980598430 0.594058910 0.983325480 0.835488210 0.182805940 0.934873140 0.829467640 0.485947470 0.724993590 0.910405040 0.191573100 0.691911670 0.906591530 0.519274060 0.774439330 0.622893030 0.359716800 0.677964050 0.571512610 0.644007810 0.518404930 0.682313640 0.334156250 0.431909880 0.591911060 0.677584110 0.566282670 0.344838670 0.690546250 0.536778810 0.262083690 0.580382860 0.827962420 0.775077680 0.698449800 0.123549420 0.366097980 0.672509240 0.185679830 0.648798340 0.634636850 0.646107030 0.547337340 0.756382410 0.399963520 0.615429640 0.792693310 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 0.613797790 0.225272620 0.558044930 0.076967760 0.013017030 0.618792520 0.772064440 0.856924390 0.694436180 0.151053430 0.269559100 0.674541750 0.138162780 0.609827020 0.667243960 0.745774620 0.541595220 0.756279110 0.496843620 0.631623190 0.800284890 0.380177410 0.660072230 0.756581680 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 0.29930641 0.08738679 0.60762441 0.09875466 0.39636328 0.14960589 0.09175050 0.38081738 0.46249679 0.34979392 0.36970528 0.22855908 0.34367753 0.34527517 0.53630706 0.12718076 0.63004427 0.38190353 0.37793744 0.62311426 0.30659165 0.33780968 0.59009937 0.61849671 0.11184132 0.89487796 0.14651290 0.08661261 0.87484949 0.46349353 0.35794535 0.87060901 0.22842442 0.34504038 0.83699680 0.53926388 0.62312074 0.17205522 0.38665933 0.86779158 0.09776814 0.30813077 0.81266670 0.12412258 0.61741607 0.59499124 0.36786559 0.14846795 0.59834430 0.42354501 0.46091515 0.84522695 0.34641357 0.22941678 0.83768205 0.35526305 0.53611956 0.63049944 0.67768105 0.38507533 0.87418903 0.60348492 0.30500483 0.82206258 0.65526857 0.64930056 0.60229783 0.86839120 0.14753034 0.58836449 0.92373722 0.46315562 0.85532454 0.84916519 0.22636517 0.84087220 0.85770495 0.54454151 0.96682209 0.38778302 0.65100589 0.53995080 0.21625836 0.64832876 0.57610732 0.51267279 0.69404794 0.06979728 0.01607662 0.10328303 0.07971185 0.02959534 0.43841933 0.29968347 0.24161658 0.26834537 0.29752379 0.18544021 0.55090352 0.15262717 0.26953586 0.10753222 0.15439691 0.27742947 0.41492037 0.41638349 0.49043599 0.26782279 0.35733452 0.43481866 0.59527478 0.46339524 0.30978270 0.18402270 0.44665446 0.37579331 0.48059199 0.22092850 0.43636663 0.19433770 0.19716255 0.40729043 0.51343593 0.26555304 0.07111707 0.35623112 0.14790984 0.07018660 0.63624296 0.01222659 0.14555803 0.33606318 0.89504917 0.23284464 0.65927107 0.04900166 0.52119520 0.10964624 0.06911307 0.52795115 0.43120383 0.30653635 0.74301577 0.26816891 0.38495103 0.68771955 0.56489340 0.16401534 0.76347717 0.10659076 0.14225833 0.77914946 0.41206190 0.41996788 0.99310730 0.26823647 0.37365083 0.94366103 0.59127354 0.47481296 0.81026258 0.18553030 0.43805417 0.87110101 0.48357470 0.23173416 0.93584234 0.19210836 0.18575454 0.85868321 0.51937513 0.27529687 0.57822981 0.35835860 0.02694322 0.64316760 0.32692252 0.92495640 0.53778398 0.68029188 0.55618643 0.98867530 0.10445172 0.57376375 0.08112252 0.44143826 0.81565180 0.19577847 0.25642726 0.78400541 0.20391370 0.55697642 0.64871340 0.23768823 0.10821484 0.65703060 0.32555530 0.41014952 0.87729862 0.44575245 0.28349654 0.92447898 0.43009264 0.58580127 0.97333773 0.33018608 0.18583332 0.94467715 0.32735951 0.48706369 0.71448669 0.40617575 0.19448742 0.70466236 0.43681438 0.51434916 0.75702362 0.09836793 0.35976715 0.66580281 0.10004643 0.65085029 0.50647960 0.18682321 0.33786089 0.38986143 0.15116480 0.66083590 0.55241884 0.48986835 0.10565901 0.58608766 0.57989296 0.43800816 0.82437651 0.69655711 0.25136831 0.84476057 0.72028914 0.58492922 0.65282929 0.73673591 0.10745099 0.64666232 0.83159089 0.41087070 0.88778700 0.94548019 0.28151297 0.88537691 0.98059843 0.59405891 0.98332548 0.83548821 0.18280594 0.93487314 0.82946764 0.48594747 0.72499359 0.91040504 0.19157310 0.69191167 0.90659153 0.51927406 0.77443933 0.62289303 0.35971680 0.67796405 0.57151261 0.64400781 0.51840493 0.68231364 0.33415625 0.43190988 0.59191106 0.67758411 0.56628267 0.34483867 0.69054625 0.53677881 0.26208369 0.58038286 0.82796242 0.77507768 0.69844980 0.12354942 0.36609798 0.67250924 0.18567983 0.64879834 0.63463685 0.64610703 0.54733734 0.75638241 0.39996352 0.61542964 0.79269331 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 0.61379779 0.22527262 0.55804493 0.07696776 0.01301703 0.61879252 0.77206444 0.85692439 0.69443618 0.15105343 0.26955910 0.67454175 0.13816278 0.60982702 0.66724396 0.74577462 0.54159522 0.75627911 0.49684362 0.63162319 0.80028489 0.38017741 0.66007223 0.75658168 position of ions in cartesian coordinates (Angst): 1.23144282 1.25623588 9.04180533 3.62532164 1.19678140 7.19419868 2.91653744 0.85152485 14.23523024 0.96229701 3.86229064 3.50491892 0.89404623 3.71080641 10.83522680 3.40850389 3.60252655 5.35460899 3.34890383 3.36447174 12.56443018 1.23929002 6.13935298 8.94711369 3.68274336 6.07182475 7.18273107 3.29172562 5.75011709 14.48994300 1.08981761 8.71997720 3.43245734 0.84398099 8.52481338 10.85857810 3.48793403 8.48349279 5.35145422 3.36218388 8.15596466 12.63370162 6.07188789 1.67656112 9.05853105 8.45603885 0.95268404 7.21878908 7.91888438 1.20949014 14.46462611 5.79778504 3.58460003 3.47825962 5.83045833 4.12715811 10.79817264 8.23616187 3.37556468 5.37470291 8.16264195 3.46179684 12.56003749 6.14378830 6.60354101 9.02142161 8.51837765 5.88055018 7.14555556 8.01044084 6.38514663 15.21160574 5.86898279 8.46188174 3.45629360 5.73321187 9.00119107 10.85066166 8.33455602 8.27453734 5.30321077 8.19372780 8.35775150 12.75734424 9.42102383 3.77868184 15.25155767 5.26145338 2.10729066 15.18883872 5.61377408 4.99564772 16.25993304 0.68012703 0.15665573 2.41968178 0.77673777 0.28838646 10.27114777 2.92021163 2.35438927 6.28670946 2.89916702 1.80698875 12.90639138 1.48724799 2.62644367 2.51923044 1.50449290 2.70336153 9.72062165 4.05737397 4.77896523 6.27446662 3.48198191 4.23701217 13.94590706 4.51547151 3.01862176 4.31122493 4.35234399 3.66185027 11.25915535 2.15279800 4.25209608 4.55288145 1.92121498 3.96876828 12.02861267 2.58763380 0.69298749 8.34566869 1.44128081 0.68392069 14.90569647 0.11913981 1.41836402 7.87318064 8.72164553 2.26891268 15.44519166 0.47748786 5.07869281 2.56875702 0.67345987 5.14452495 10.10210534 2.98698829 7.24018343 6.28257541 3.75108602 6.70135937 13.23414181 1.59821796 7.43956586 2.49717422 1.38621069 7.59228167 9.65365433 4.09230141 9.67715533 6.28415818 3.64097326 9.19533505 13.85216729 4.62672942 7.89545786 4.34654450 4.26854001 8.48828699 11.32903333 2.25809181 9.11914723 4.50065318 1.81005168 8.36728398 12.16775435 2.68258080 5.63445630 8.39551061 0.26254336 6.26723091 7.65903618 9.01307115 5.24033919 15.93766047 5.41965855 9.63396850 2.44706147 5.59093758 0.79048379 10.34187430 7.94797215 1.90772806 6.00749579 7.63959960 1.98700035 13.04866534 6.32127096 2.31611017 2.53522264 6.40231642 3.17231502 9.60885171 8.54867849 4.34355451 6.64166622 9.00841901 4.19096031 13.72396470 9.48451431 3.21743882 4.35364355 9.20523645 3.18989582 11.41077227 6.96218694 3.95790648 4.55638904 6.86645553 4.25645910 12.05000753 7.37668040 0.95852859 8.42850966 6.48779564 0.97488443 15.24791232 4.93529930 1.82046514 7.91529682 3.79893453 1.47299818 15.48185200 5.38294595 4.77343396 2.47534548 5.71102571 5.65066257 10.26151501 8.03298851 6.78747538 5.88897633 8.23161732 7.01872787 13.70353459 6.36137751 7.17899046 2.51732741 6.30128458 8.10328774 9.62574728 8.65088062 9.21306153 6.59519578 8.62739593 9.55526489 13.91742204 9.58183814 8.14126447 4.28271906 9.10970304 8.08259811 11.38462182 7.06456954 8.87127804 4.48811328 6.74220872 8.83411798 12.16538651 7.54638465 6.06966901 8.42733008 6.60629865 5.56900176 15.08760889 5.05150353 6.64868245 7.82850569 4.20866808 5.76777078 15.87422370 5.51803955 3.36021835 16.17789657 5.23054449 2.55382734 13.59702392 8.06793077 7.55260494 16.36305841 1.20390508 3.56737587 15.75533127 1.80932368 6.32209864 14.86806904 6.29587365 5.33343019 17.72028506 3.89737253 5.99694335 18.57096520 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 5.98104208 2.19512850 13.07369805 0.74999848 0.12684211 14.49687314 7.52324296 8.35014547 16.26902861 1.47191296 2.62667013 15.80294827 1.34630234 5.94234963 15.63197798 7.26706655 5.27747713 17.71786498 4.84140322 6.15473848 18.74881831 3.70457034 6.43195503 17.72495349 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426161. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12095. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1354 Maximum index for augmentation-charges 1353 (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) : 0.4236751E+04 (-0.2386631E+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 = 46265.79009070 -Hartree energ DENC = -76370.38187856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.09086216 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01183622 eigenvalues EBANDS = -1931.79649236 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.75066213 eV energy without entropy = 4236.76249835 energy(sigma->0) = 4236.75460754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3342 total energy-change (2. order) :-0.4663696E+04 (-0.4566101E+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 = 46265.79009070 -Hartree energ DENC = -76370.38187856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.09086216 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01983297 eigenvalues EBANDS = -6595.52431934 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.94549566 eV energy without entropy = -426.96532863 energy(sigma->0) = -426.95210665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5159316E+03 (-0.5136692E+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 = 46265.79009070 -Hartree energ DENC = -76370.38187856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.09086216 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01243955 eigenvalues EBANDS = -7111.44857287 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.87714262 eV energy without entropy = -942.88958217 energy(sigma->0) = -942.88128914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1241132E+02 (-0.1236406E+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 = 46265.79009070 -Hartree energ DENC = -76370.38187856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.09086216 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01240299 eigenvalues EBANDS = -7123.85985510 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.28846140 eV energy without entropy = -955.30086439 energy(sigma->0) = -955.29259573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4085872E+00 (-0.4080258E+00) number of electron 559.9999624 magnetization augmentation part 51.8877349 magnetization Broyden mixing: rms(total) = 0.81222E+01 rms(broyden)= 0.81165E+01 rms(prec ) = 0.84338E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46265.79009070 -Hartree energ DENC = -76370.38187856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.09086216 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01237314 eigenvalues EBANDS = -7124.26841241 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.69704857 eV energy without entropy = -955.70942171 energy(sigma->0) = -955.70117295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080329E+03 (-0.4705884E+02) number of electron 559.9999685 magnetization augmentation part 42.2481878 magnetization Broyden mixing: rms(total) = 0.37620E+01 rms(broyden)= 0.37597E+01 rms(prec ) = 0.37947E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1347 1.1347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46265.79009070 -Hartree energ DENC = -77675.18189521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.99781718 PAW double counting = 45897.26095902 -45500.62008405 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5771.63977932 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.66412483 eV energy without entropy = -847.67572069 energy(sigma->0) = -847.66799012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4567104E+00 (-0.1443389E+01) number of electron 559.9999687 magnetization augmentation part 41.5661915 magnetization Broyden mixing: rms(total) = 0.14608E+01 rms(broyden)= 0.14606E+01 rms(prec ) = 0.14888E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2784 1.2784 1.2784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46265.79009070 -Hartree energ DENC = -77884.27931236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.15134769 PAW double counting = 65545.40742677 -65148.44006018 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5573.56567386 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20741442 eV energy without entropy = -847.21901025 energy(sigma->0) = -847.21127970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.3332417E+00 (-0.9633384E-01) number of electron 559.9999686 magnetization augmentation part 41.7803051 magnetization Broyden mixing: rms(total) = 0.59341E+00 rms(broyden)= 0.59339E+00 rms(prec ) = 0.61074E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5576 1.0864 1.0864 2.4999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46265.79009070 -Hartree energ DENC = -77981.96880869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.10118372 PAW double counting = 75554.71345018 -75157.79900001 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5479.43985542 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87417269 eV energy without entropy = -846.88576853 energy(sigma->0) = -846.87803797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4918345E-01 (-0.4089275E-01) number of electron 559.9999686 magnetization augmentation part 41.7049329 magnetization Broyden mixing: rms(total) = 0.85324E-01 rms(broyden)= 0.85278E-01 rms(prec ) = 0.96134E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5011 2.5210 1.0377 1.0377 1.4078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46265.79009070 -Hartree energ DENC = -78107.68290597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.01672279 PAW double counting = 83385.64588432 -82989.30521219 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5359.01833571 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82498924 eV energy without entropy = -846.83658508 energy(sigma->0) = -846.82885452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.4863369E-02 (-0.7187328E-02) number of electron 559.9999687 magnetization augmentation part 41.6619281 magnetization Broyden mixing: rms(total) = 0.59134E-01 rms(broyden)= 0.59104E-01 rms(prec ) = 0.67546E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3831 2.5548 1.6577 1.0264 1.0264 0.6500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46265.79009070 -Hartree energ DENC = -78131.71935675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57309366 PAW double counting = 82955.46401139 -82559.08679746 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5335.57966099 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82985261 eV energy without entropy = -846.84144845 energy(sigma->0) = -846.83371789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.1032583E-02 (-0.6486604E-03) number of electron 559.9999687 magnetization augmentation part 41.6755542 magnetization Broyden mixing: rms(total) = 0.33707E-01 rms(broyden)= 0.33703E-01 rms(prec ) = 0.42781E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4749 2.4990 2.2523 1.0329 1.0329 1.0162 1.0162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46265.79009070 -Hartree energ DENC = -78142.82219784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67815589 PAW double counting = 82749.12427965 -82352.66624820 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5324.66166707 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82882003 eV energy without entropy = -846.84041587 energy(sigma->0) = -846.83268531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1076445E-03 (-0.7259703E-03) number of electron 559.9999687 magnetization augmentation part 41.6758891 magnetization Broyden mixing: rms(total) = 0.11846E-01 rms(broyden)= 0.11833E-01 rms(prec ) = 0.21115E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4975 2.9267 2.5222 1.1446 1.1446 0.9010 0.9217 0.9217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46265.79009070 -Hartree energ DENC = -78160.95187735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82433398 PAW double counting = 82421.42622750 -82024.90115893 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5306.74531041 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82892768 eV energy without entropy = -846.84052351 energy(sigma->0) = -846.83279296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.2647824E-02 (-0.4362045E-03) number of electron 559.9999686 magnetization augmentation part 41.6812272 magnetization Broyden mixing: rms(total) = 0.13638E-01 rms(broyden)= 0.13633E-01 rms(prec ) = 0.17917E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5007 3.1247 2.5426 1.1433 1.1433 1.1426 1.1426 0.8832 0.8832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46265.79009070 -Hartree energ DENC = -78174.11133932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89603169 PAW double counting = 82325.50128416 -81928.92782022 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5293.70858933 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.83157550 eV energy without entropy = -846.84317134 energy(sigma->0) = -846.83544078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.3735746E-02 (-0.2934863E-03) number of electron 559.9999687 magnetization augmentation part 41.6804730 magnetization Broyden mixing: rms(total) = 0.96330E-02 rms(broyden)= 0.96245E-02 rms(prec ) = 0.12576E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5932 3.4763 2.4165 2.2493 1.1228 1.1228 0.9219 1.0129 1.0082 1.0082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46265.79009070 -Hartree energ DENC = -78182.07537689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92630966 PAW double counting = 82370.78715182 -81974.21178418 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5285.78046920 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.83531124 eV energy without entropy = -846.84690709 energy(sigma->0) = -846.83917653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.4710272E-02 (-0.1163373E-03) number of electron 559.9999687 magnetization augmentation part 41.6787087 magnetization Broyden mixing: rms(total) = 0.35637E-02 rms(broyden)= 0.35578E-02 rms(prec ) = 0.54821E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7091 4.8113 2.7648 2.4873 1.0775 1.0775 1.0834 1.0834 0.9065 0.9065 0.8926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46265.79009070 -Hartree energ DENC = -78191.22252175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96154995 PAW double counting = 82473.80276570 -82077.23441914 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5276.66625382 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.84002152 eV energy without entropy = -846.85161736 energy(sigma->0) = -846.84388680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2189559E-02 (-0.4536955E-04) number of electron 559.9999687 magnetization augmentation part 41.6771133 magnetization Broyden mixing: rms(total) = 0.37056E-02 rms(broyden)= 0.37042E-02 rms(prec ) = 0.44189E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7095 5.3139 2.8037 2.4815 1.0040 1.0040 1.0447 1.0447 1.1275 1.1275 0.9678 0.8853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46265.79009070 -Hartree energ DENC = -78195.79752185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96955914 PAW double counting = 82488.34025901 -82091.77627304 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5272.09709186 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.84221108 eV energy without entropy = -846.85380692 energy(sigma->0) = -846.84607636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1143294E-02 (-0.1853954E-04) number of electron 559.9999687 magnetization augmentation part 41.6772609 magnetization Broyden mixing: rms(total) = 0.23791E-02 rms(broyden)= 0.23776E-02 rms(prec ) = 0.28853E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7321 5.6570 2.7985 2.4536 1.3903 1.3903 1.2329 1.0578 1.0578 0.8756 0.8756 0.9976 0.9976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46265.79009070 -Hartree energ DENC = -78197.04990274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96502947 PAW double counting = 82473.44305227 -82076.87966727 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5270.84072364 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.84335437 eV energy without entropy = -846.85495021 energy(sigma->0) = -846.84721965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2337 total energy-change (2. order) :-0.7952214E-03 (-0.2926506E-05) number of electron 559.9999687 magnetization augmentation part 41.6775112 magnetization Broyden mixing: rms(total) = 0.12874E-02 rms(broyden)= 0.12871E-02 rms(prec ) = 0.16768E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8729 6.9067 3.2206 2.5460 2.4634 0.9695 0.9695 1.1904 1.1904 1.0399 1.0399 0.8851 0.9634 0.9634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46265.79009070 -Hartree energ DENC = -78197.79382613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96118578 PAW double counting = 82461.42919642 -82064.86636328 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5270.09319993 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.84414959 eV energy without entropy = -846.85574543 energy(sigma->0) = -846.84801487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2634 total energy-change (2. order) :-0.5656042E-03 (-0.3701257E-05) number of electron 559.9999687 magnetization augmentation part 41.6778459 magnetization Broyden mixing: rms(total) = 0.76779E-03 rms(broyden)= 0.76728E-03 rms(prec ) = 0.91771E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8716 7.1259 3.4528 2.6047 2.4857 1.2854 1.2854 0.9960 0.9960 1.0280 1.0280 0.8764 0.8764 1.0809 1.0809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46265.79009070 -Hartree energ DENC = -78198.53538021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95870548 PAW double counting = 82455.98748790 -82059.42551235 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5269.34887355 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.84471519 eV energy without entropy = -846.85631104 energy(sigma->0) = -846.84858048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2733 total energy-change (2. order) :-0.1151447E-03 (-0.3304985E-05) number of electron 559.9999687 magnetization augmentation part 41.6775534 magnetization Broyden mixing: rms(total) = 0.67253E-03 rms(broyden)= 0.67137E-03 rms(prec ) = 0.74420E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8304 7.3849 3.5976 2.7949 2.4790 1.3036 1.3036 0.9923 0.9923 1.1215 1.1215 0.9127 0.9127 0.9472 0.7961 0.7961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46265.79009070 -Hartree energ DENC = -78198.68048432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96173203 PAW double counting = 82457.13835284 -82060.57642104 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5269.20686739 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.84483034 eV energy without entropy = -846.85642618 energy(sigma->0) = -846.84869562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.3565210E-04 (-0.3785792E-06) number of electron 559.9999687 magnetization augmentation part 41.6777056 magnetization Broyden mixing: rms(total) = 0.60998E-03 rms(broyden)= 0.60993E-03 rms(prec ) = 0.65430E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8322 7.4381 3.7744 2.8155 2.4666 1.5733 1.3040 1.3040 1.0595 1.0595 0.8634 0.8946 0.8946 0.9621 0.9621 0.9716 0.9716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46265.79009070 -Hartree energ DENC = -78198.72540756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96146150 PAW double counting = 82456.51559602 -82059.95260172 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5269.16277178 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.84486599 eV energy without entropy = -846.85646184 energy(sigma->0) = -846.84873127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1933250E-04 (-0.2060574E-06) number of electron 559.9999687 magnetization augmentation part 41.6777315 magnetization Broyden mixing: rms(total) = 0.29924E-03 rms(broyden)= 0.29914E-03 rms(prec ) = 0.33001E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9163 7.9711 4.7250 2.9450 2.4866 2.1820 1.2841 1.2841 1.0041 1.0041 1.0309 1.0309 1.0004 1.0004 0.8672 0.8672 0.9468 0.9468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46265.79009070 -Hartree energ DENC = -78198.75584339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96200656 PAW double counting = 82458.49843756 -82061.93490912 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5269.13343447 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.84488532 eV energy without entropy = -846.85648117 energy(sigma->0) = -846.84875061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.7258939E-05 (-0.1571167E-06) number of electron 559.9999687 magnetization augmentation part 41.6777315 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46265.79009070 -Hartree energ DENC = -78198.80350688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96243757 PAW double counting = 82459.10929219 -82062.54546271 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5269.08651028 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.84489258 eV energy without entropy = -846.85648843 energy(sigma->0) = -846.84875786 -------------------------------------------------------------------------------------------------------- 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 -90.3070 2 -90.2949 3 -90.2239 4 -89.9521 5 -90.0468 6 -90.2167 7 -90.4075 8 -90.1661 9 -90.2330 10 -90.1684 11 -89.9281 12 -90.4338 13 -90.2054 14 -90.3352 15 -90.4483 16 -90.2770 17 -91.1847 18 -89.9662 19 -90.3799 20 -90.1883 21 -90.4687 22 -90.2294 23 -90.1640 24 -90.6221 25 -89.9488 26 -90.5798 27 -90.1837 28 -91.1935 29 -90.7678 30 -90.6495 31 -90.4940 32 -75.4451 33 -76.3334 34 -76.1468 35 -75.9945 36 -76.4545 37 -76.1071 38 -76.1373 39 -75.9213 40 -76.0582 41 -76.2257 42 -76.0666 43 -75.6888 44 -76.1901 45 -76.2914 46 -76.1941 47 -76.7358 48 -75.4690 49 -75.9657 50 -76.0969 51 -76.1744 52 -76.4274 53 -76.1778 54 -76.1553 55 -76.1974 56 -76.0481 57 -76.3139 58 -76.0488 59 -76.3580 60 -76.1078 61 -76.0611 62 -76.4920 63 -75.4755 64 -76.5062 65 -76.1297 66 -76.9273 67 -76.5074 68 -76.4170 69 -76.1108 70 -76.5908 71 -76.0692 72 -76.3563 73 -76.0532 74 -76.5342 75 -76.2672 76 -76.7541 77 -76.2834 78 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----------------------------------------------------------------------------------- 1.23144 1.25624 9.04181 0.028576 0.113918 0.062308 3.62532 1.19678 7.19420 -0.075107 -0.051380 -0.074244 2.91654 0.85152 14.23523 0.007165 -0.024576 0.050008 0.96230 3.86229 3.50492 -0.005588 -0.034501 -0.020291 0.89405 3.71081 10.83523 -0.039391 0.515468 -0.570034 3.40850 3.60253 5.35461 -0.014600 0.020658 -0.077419 3.34890 3.36447 12.56443 -0.006639 -0.025417 -0.013780 1.23929 6.13935 8.94711 -0.104077 -0.196250 0.234441 3.68274 6.07182 7.18273 -0.028299 -0.002075 0.045512 3.29173 5.75012 14.48994 0.002524 0.047678 0.149439 1.08982 8.71998 3.43246 -0.001188 -0.011943 -0.034072 0.84398 8.52481 10.85858 0.397444 -0.317117 -0.075036 3.48793 8.48349 5.35145 -0.014690 -0.034571 -0.082152 3.36218 8.15596 12.63370 0.058337 0.040693 -0.032266 6.07189 1.67656 9.05853 0.023525 -0.033191 -0.215935 8.45604 0.95268 7.21879 0.071931 -0.030880 -0.108820 7.91888 1.20949 14.46463 0.017558 0.008987 0.022261 5.79779 3.58460 3.47826 0.035076 -0.017408 -0.012254 5.83046 4.12716 10.79817 -0.270702 0.870408 -0.208375 8.23616 3.37556 5.37470 0.018689 0.060746 -0.082142 8.16264 3.46180 12.56004 0.045713 0.034038 0.069076 6.14379 6.60354 9.02142 -0.065053 -0.092736 0.118337 8.51838 5.88055 7.14556 0.062538 0.023233 0.031819 8.01044 6.38515 15.21161 -0.017948 -0.026366 0.040262 5.86898 8.46188 3.45629 0.038108 -0.002410 0.008119 5.73321 9.00119 10.85066 0.354236 -0.678546 0.593364 8.33456 8.27454 5.30321 0.004712 0.001137 -0.106027 8.19373 8.35775 12.75734 0.063361 0.059696 0.055075 9.42102 3.77868 15.25156 0.006322 0.009451 -0.001236 5.26145 2.10729 15.18884 0.048159 -0.004687 -0.050858 5.61377 4.99565 16.25993 -0.107398 0.065986 -0.283244 0.68013 0.15666 2.41968 -0.010306 -0.016853 0.016201 0.77674 0.28839 10.27115 -0.086465 -0.042371 0.032451 2.92021 2.35439 6.28671 0.005364 0.005765 0.035710 2.89917 1.80699 12.90639 -0.029846 -0.012245 -0.009995 1.48725 2.62644 2.51923 0.005933 0.037487 0.009818 1.50449 2.70336 9.72062 -0.033306 -0.181244 -0.088842 4.05737 4.77897 6.27447 0.024022 -0.075152 -0.011315 3.48198 4.23701 13.94591 0.052969 0.042127 -0.029052 4.51547 3.01862 4.31122 0.031538 -0.022617 0.009668 4.35234 3.66185 11.25916 -0.465767 -0.661092 1.181887 2.15280 4.25210 4.55288 -0.039554 0.019764 0.017573 1.92121 3.96877 12.02861 0.038931 0.033377 0.009319 2.58763 0.69299 8.34567 0.020896 -0.006575 -0.013323 1.44128 0.68392 14.90570 0.018530 0.027475 0.019515 0.11914 1.41836 7.87318 -0.032957 0.020282 -0.016626 8.72165 2.26891 15.44519 0.002701 -0.004417 -0.029685 0.47749 5.07869 2.56876 -0.005397 -0.014522 0.023945 0.67346 5.14452 10.10211 -0.282733 0.163193 -0.466747 2.98699 7.24018 6.28258 -0.013409 0.051566 -0.011436 3.75109 6.70136 13.23414 -0.002529 -0.051660 0.033889 1.59822 7.43957 2.49717 0.003736 0.000544 0.018424 1.38621 7.59228 9.65365 -0.053760 0.125019 -0.031257 4.09230 9.67716 6.28416 0.020278 -0.026070 0.022978 3.64097 9.19534 13.85217 -0.004940 0.032829 -0.015632 4.62673 7.89546 4.34654 0.014633 0.004270 0.027689 4.26854 8.48829 11.32903 0.187631 -0.000247 -0.086818 2.25809 9.11915 4.50065 -0.018959 0.026514 0.028525 1.81005 8.36728 12.16775 0.039133 0.016865 0.034133 2.68258 5.63446 8.39551 0.066289 0.020016 -0.073662 0.26254 6.26723 7.65904 -0.017517 0.059516 -0.085420 9.01307 5.24034 15.93766 0.016017 -0.087090 -0.053610 5.41966 9.63397 2.44706 0.010917 -0.014943 0.008917 5.59094 0.79048 10.34187 0.082533 -0.059736 0.260741 7.94797 1.90773 6.00750 -0.025920 0.022720 0.041572 7.63960 1.98700 13.04867 0.002114 -0.014955 -0.030360 6.32127 2.31611 2.53522 -0.016732 0.021175 0.007737 6.40232 3.17232 9.60885 0.083395 -0.062481 0.194447 8.54868 4.34355 6.64167 -0.014036 -0.091400 -0.036162 9.00842 4.19096 13.72396 0.013094 -0.026236 0.020060 9.48451 3.21744 4.35364 0.051595 -0.033543 -0.000207 9.20524 3.18990 11.41077 1.055460 -0.327396 -1.716846 6.96219 3.95791 4.55639 -0.042174 0.012298 0.013034 6.86646 4.25646 12.05001 0.030696 0.002916 0.028579 7.37668 0.95853 8.42851 -0.089859 0.024711 0.083673 6.48780 0.97488 15.24791 0.015510 -0.007715 -0.010373 4.93530 1.82047 7.91530 0.075113 0.013848 0.089435 3.79893 1.47300 15.48185 -0.010136 -0.010434 0.054297 5.38295 4.77343 2.47535 -0.004834 -0.002667 -0.007206 5.71103 5.65066 10.26152 -0.202750 0.072090 -0.354852 8.03299 6.78748 5.88898 -0.033405 0.042178 0.000060 8.23162 7.01873 13.70353 0.084594 0.036517 -0.088056 6.36138 7.17899 2.51733 0.011750 0.019338 0.011058 6.30128 8.10329 9.62575 -0.004674 0.133332 -0.042657 8.65088 9.21306 6.59520 0.010489 -0.023631 0.020370 8.62740 9.55526 13.91742 -0.039809 0.017748 -0.046170 9.58184 8.14126 4.28272 0.061973 -0.025769 0.014221 9.10970 8.08260 11.38462 -0.645715 0.538026 1.532640 7.06457 8.87128 4.48811 -0.056987 0.041676 -0.003547 6.74221 8.83412 12.16539 -0.007145 0.018700 -0.000845 7.54638 6.06967 8.42733 -0.023627 -0.006859 -0.005130 6.60630 5.56900 15.08761 0.018504 -0.049436 -0.166426 5.05150 6.64868 7.82851 0.008216 0.023897 -0.046546 4.20867 5.76777 15.87422 0.077789 -0.065035 0.017882 5.51804 3.36022 16.17790 0.048065 -0.004664 -0.055868 5.23054 2.55383 13.59702 -0.007877 0.015301 -0.060667 8.06793 7.55260 16.36306 -0.009079 -0.094571 -0.088006 1.20391 3.56738 15.75533 -0.020734 -0.030277 -0.005833 1.80932 6.32210 14.86807 0.105156 0.009941 -0.096427 6.29587 5.33343 17.72029 -0.252550 0.055654 -0.061262 3.89737 5.99694 18.57097 -0.519606 0.013795 0.652096 0.98784 1.10046 2.51593 0.003583 -0.014125 -0.012633 1.92887 2.91052 1.70251 0.007716 -0.014475 -0.005340 0.91756 5.97300 2.56970 0.009766 0.007809 -0.010684 2.02938 7.68826 1.66312 0.000406 -0.017024 0.006542 5.75480 0.82636 2.53414 0.003990 -0.012611 -0.027033 6.69750 2.58163 1.68004 0.000236 -0.010454 0.002543 5.75744 5.69562 2.54052 0.013069 0.014760 -0.010666 6.75099 7.43171 1.66419 0.005034 -0.020803 0.006314 5.98104 2.19513 13.07370 0.035630 -0.009049 -0.035193 0.75000 0.12684 14.49687 -0.000729 -0.010696 -0.019987 7.52324 8.35015 16.26903 -0.027751 -0.005282 -0.053352 1.47191 2.62667 15.80295 0.018509 0.016448 0.010603 1.34630 5.94235 15.63198 -0.025170 -0.050667 0.185440 7.26707 5.27748 17.71786 0.104877 0.091494 0.061557 4.84140 6.15474 18.74882 -0.017485 0.001610 -0.109460 3.70457 6.43196 17.72495 0.064555 0.076452 -0.046168 ----------------------------------------------------------------------------------- total drift: 0.039130 0.084720 -0.003176 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.8448925829 eV energy without entropy= -846.8564884275 energy(sigma->0) = -846.84875786 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.985 0.502 2.117 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.530 2.152 6 0.619 0.975 0.509 2.103 7 0.604 0.923 0.470 1.997 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.622 0.966 0.490 2.079 11 0.627 0.983 0.505 2.115 12 0.620 0.981 0.515 2.115 13 0.619 0.975 0.508 2.102 14 0.622 0.983 0.514 2.120 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.950 0.475 2.045 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.519 2.128 20 0.617 0.981 0.519 2.118 21 0.636 1.030 0.556 2.221 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.620 0.945 0.469 2.034 25 0.629 0.982 0.500 2.112 26 0.615 0.965 0.501 2.080 27 0.617 0.981 0.518 2.116 28 0.602 0.901 0.440 1.943 29 0.624 0.957 0.473 2.054 30 0.627 0.975 0.492 2.094 31 0.622 0.958 0.479 2.059 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.237 2.978 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 1.236 3.001 0.006 4.242 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.006 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.238 2.973 0.010 4.221 46 1.230 3.004 0.005 4.240 47 1.236 2.959 0.006 4.201 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.235 2.987 0.006 4.228 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.988 0.007 4.236 56 1.235 2.991 0.006 4.231 57 1.232 2.999 0.005 4.237 58 1.234 2.992 0.005 4.231 59 1.233 2.992 0.005 4.230 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.242 2.946 0.006 4.194 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.994 0.007 4.243 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 2.994 0.007 4.242 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.237 2.998 0.006 4.241 75 1.232 3.005 0.005 4.242 76 1.240 2.954 0.007 4.201 77 1.231 3.005 0.005 4.241 78 1.243 2.971 0.008 4.221 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.230 2.978 0.005 4.213 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 2.947 0.005 4.185 87 1.229 3.009 0.004 4.242 88 1.239 2.961 0.006 4.205 89 1.233 2.995 0.005 4.233 90 1.229 2.979 0.004 4.212 91 1.231 3.008 0.005 4.244 92 1.241 2.983 0.007 4.231 93 1.231 3.007 0.005 4.242 94 1.237 2.970 0.006 4.212 95 1.233 2.990 0.005 4.228 96 1.244 2.987 0.010 4.241 97 1.243 2.955 0.011 4.209 98 1.245 2.958 0.011 4.215 99 1.243 2.963 0.011 4.217 100 1.243 2.959 0.011 4.213 101 1.248 2.946 0.015 4.210 102 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 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.152 0.006 0.000 0.158 115 0.152 0.006 0.000 0.158 116 0.155 0.006 0.000 0.161 117 0.157 0.006 0.000 0.163 -------------------------------------------------- tot 108.13 239.31 16.11 363.55 total amount of memory used by VASP MPI-rank0 426161. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12095. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1061.199 User time (sec): 873.610 System time (sec): 187.589 Elapsed time (sec): 1061.594 Maximum memory used (kb): 943896. Average memory used (kb): N/A Minor page faults: 312128 Major page faults: 0 Voluntary context switches: 22279