vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 00:39:12 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.126 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.372 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.092 0.381 0.462- 43 1.59 37 1.62 49 1.63 72 1.63 6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.343 0.347 0.536- 43 1.64 39 1.64 35 1.66 41 1.67 8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.329 0.592 0.618- 39 1.62 99 1.65 51 1.65 94 1.70 11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.087 0.875 0.463- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.344 0.839 0.539- 57 1.62 51 1.62 55 1.63 59 1.63 15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.814 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66 18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.598 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.836 0.353 0.536- 72 1.58 74 1.60 70 1.61 66 1.64 22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.818 0.657 0.651- 97 1.64 92 1.64 82 1.66 62 1.68 25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.840 0.856 0.545- 90 1.64 82 1.64 88 1.68 86 1.72 29 0.965 0.387 0.651- 98 1.63 70 1.63 62 1.66 47 1.68 30 0.543 0.214 0.650- 95 1.62 78 1.63 96 1.65 76 1.67 31 0.571 0.512 0.702- 92 1.65 95 1.67 100 1.75 94 1.76 32 0.070 0.016 0.103- 102 1.00 11 1.61 33 0.080 0.030 0.438- 12 1.62 1 1.63 34 0.300 0.242 0.268- 2 1.63 6 1.63 35 0.302 0.187 0.552- 3 1.64 7 1.66 36 0.153 0.270 0.108- 103 0.97 4 1.67 37 0.154 0.277 0.415- 1 1.62 5 1.62 38 0.416 0.490 0.268- 9 1.62 6 1.63 39 0.357 0.438 0.595- 10 1.62 7 1.64 40 0.463 0.310 0.184- 6 1.63 18 1.63 41 0.447 0.376 0.481- 19 1.62 7 1.67 42 0.221 0.436 0.194- 6 1.63 4 1.63 43 0.196 0.407 0.514- 5 1.59 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.151 0.071 0.637- 111 0.98 3 1.63 46 0.012 0.146 0.336- 16 1.62 1 1.62 47 0.896 0.230 0.658- 17 1.65 29 1.68 48 0.049 0.521 0.110- 104 1.00 4 1.61 49 0.069 0.528 0.431- 5 1.63 8 1.63 50 0.307 0.743 0.268- 9 1.63 13 1.63 51 0.377 0.687 0.563- 14 1.62 10 1.65 52 0.164 0.763 0.107- 105 0.97 11 1.67 53 0.142 0.779 0.412- 12 1.62 8 1.62 54 0.420 0.993 0.268- 2 1.63 13 1.63 55 0.375 0.944 0.591- 3 1.62 14 1.63 56 0.475 0.810 0.186- 13 1.63 25 1.63 57 0.438 0.871 0.484- 14 1.62 26 1.62 58 0.232 0.936 0.192- 13 1.62 11 1.63 59 0.185 0.865 0.520- 12 1.63 14 1.63 60 0.275 0.578 0.358- 8 1.63 9 1.63 61 0.027 0.643 0.327- 23 1.62 8 1.62 62 0.925 0.538 0.679- 29 1.66 24 1.68 63 0.556 0.989 0.104- 106 1.00 25 1.61 64 0.574 0.081 0.441- 26 1.62 15 1.63 65 0.816 0.196 0.256- 16 1.62 20 1.62 66 0.784 0.200 0.556- 21 1.64 17 1.64 67 0.649 0.238 0.108- 107 0.97 18 1.67 68 0.657 0.326 0.410- 15 1.63 19 1.63 69 0.877 0.446 0.283- 23 1.62 20 1.62 70 0.921 0.428 0.586- 21 1.61 29 1.63 71 0.973 0.330 0.186- 20 1.62 4 1.62 72 0.945 0.327 0.487- 21 1.58 5 1.63 73 0.714 0.406 0.194- 20 1.62 18 1.63 74 0.704 0.436 0.514- 21 1.60 19 1.63 75 0.757 0.098 0.360- 15 1.62 16 1.62 76 0.668 0.097 0.651- 17 1.65 30 1.67 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.393 0.149 0.662- 30 1.63 3 1.64 79 0.552 0.490 0.106- 108 1.00 18 1.61 80 0.586 0.580 0.438- 19 1.62 22 1.62 81 0.824 0.697 0.251- 23 1.62 27 1.63 82 0.835 0.719 0.585- 28 1.64 24 1.66 83 0.653 0.737 0.107- 109 0.97 25 1.66 84 0.647 0.832 0.411- 26 1.62 22 1.62 85 0.888 0.945 0.282- 16 1.62 27 1.63 86 0.886 0.978 0.594- 17 1.66 28 1.72 87 0.983 0.835 0.183- 27 1.62 11 1.62 88 0.935 0.829 0.486- 12 1.63 28 1.68 89 0.725 0.910 0.192- 27 1.62 25 1.63 90 0.691 0.907 0.519- 28 1.64 26 1.66 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.669 0.578 0.651- 24 1.64 31 1.65 93 0.518 0.682 0.334- 22 1.62 9 1.62 94 0.421 0.595 0.680- 10 1.70 31 1.76 95 0.564 0.341 0.694- 30 1.62 31 1.67 96 0.542 0.269 0.583- 110 0.98 30 1.65 97 0.829 0.779 0.699- 112 0.97 24 1.64 98 0.121 0.366 0.673- 113 0.98 29 1.63 99 0.170 0.645 0.627- 114 0.97 10 1.65 100 0.670 0.497 0.764- 115 1.00 31 1.75 101 0.415 0.654 0.783- 116 0.91 117 0.96 102 0.101 0.113 0.107- 32 1.00 103 0.198 0.299 0.073- 36 0.97 104 0.094 0.613 0.110- 48 1.00 105 0.208 0.789 0.071- 52 0.97 106 0.591 0.085 0.108- 63 1.00 107 0.687 0.265 0.072- 67 0.97 108 0.591 0.585 0.108- 79 1.00 109 0.693 0.763 0.071- 83 0.97 110 0.615 0.228 0.560- 96 0.98 111 0.082 0.014 0.619- 45 0.98 112 0.768 0.857 0.695- 97 0.97 113 0.149 0.269 0.675- 98 0.98 114 0.120 0.613 0.660- 99 0.97 115 0.768 0.526 0.769- 100 1.00 116 0.489 0.612 0.799- 101 0.91 117 0.387 0.671 0.744- 101 0.96 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 0.302691000 0.088213260 0.608804620 0.098754660 0.396363280 0.149605890 0.091750500 0.380817380 0.462496790 0.349793920 0.369705280 0.228559080 0.343327570 0.347177780 0.536425420 0.127180760 0.630044270 0.381903530 0.377937440 0.623114260 0.306591650 0.328954080 0.592104560 0.617812650 0.111841320 0.894877960 0.146512900 0.086612610 0.874849490 0.463493530 0.357945350 0.870609010 0.228424420 0.343793110 0.839363640 0.538998140 0.623120740 0.172055220 0.386659330 0.867791580 0.097768140 0.308130770 0.814068920 0.121540400 0.616674480 0.594991240 0.367865590 0.148467950 0.598344300 0.423545010 0.460915150 0.845226950 0.346413570 0.229416780 0.836339810 0.352888820 0.535857570 0.630499440 0.677681050 0.385075330 0.874189030 0.603484920 0.305004830 0.818498900 0.656584880 0.651063760 0.602297830 0.868391200 0.147530340 0.588364490 0.923737220 0.463155620 0.855324540 0.849165190 0.226365170 0.839511100 0.855783440 0.544621650 0.965013440 0.387033030 0.650704840 0.543094610 0.214359280 0.649721800 0.571464870 0.511547760 0.701837700 0.069797280 0.016076620 0.103283030 0.079711850 0.029595340 0.438419330 0.299683470 0.241616580 0.268345370 0.302134250 0.186747640 0.552229680 0.152627170 0.269535860 0.107532220 0.154396910 0.277429470 0.414920370 0.416383490 0.490435990 0.267822790 0.357037540 0.437978030 0.595015930 0.463395240 0.309782700 0.184022700 0.446654460 0.375793310 0.480591990 0.220928500 0.436366630 0.194337700 0.196233020 0.406762580 0.513673200 0.265553040 0.071117070 0.356231120 0.151342770 0.071402110 0.637451120 0.012226590 0.145558030 0.336063180 0.896480280 0.230318110 0.658256500 0.049001660 0.521195200 0.109646240 0.069113070 0.527951150 0.431203830 0.306536350 0.743015770 0.268168910 0.377141960 0.687154020 0.563230330 0.164015340 0.763477170 0.106590760 0.142258330 0.779149460 0.412061900 0.419967880 0.993107300 0.268236470 0.375314980 0.944174810 0.591488130 0.474812960 0.810262580 0.185530300 0.438054170 0.871101010 0.483574700 0.231734160 0.935842340 0.192108360 0.184880670 0.864805070 0.519634710 0.275296870 0.578229810 0.358358600 0.026943220 0.643167600 0.326922520 0.924860900 0.538384990 0.679131620 0.556186430 0.988675300 0.104451720 0.573763750 0.081122520 0.441438260 0.815651800 0.195778470 0.256427260 0.783956890 0.200298900 0.556000330 0.648713400 0.237688230 0.108214840 0.657030600 0.325555300 0.410149520 0.877298620 0.445752450 0.283496540 0.920689920 0.428308920 0.585849480 0.973337730 0.330186080 0.185833320 0.944677150 0.327359510 0.487063690 0.714486690 0.406175750 0.194487420 0.703982380 0.435875000 0.514495420 0.757023620 0.098367930 0.359767150 0.668291840 0.096910120 0.650918690 0.506479600 0.186823210 0.337860890 0.392620170 0.148959610 0.662317860 0.552418840 0.489868350 0.105659010 0.586087660 0.579892960 0.438008160 0.824376510 0.696557110 0.251368310 0.834722990 0.718633900 0.585247780 0.652829290 0.736735910 0.107450990 0.646662320 0.831590890 0.410870700 0.887787000 0.945480190 0.281512970 0.886357750 0.978068130 0.593572470 0.983325480 0.835488210 0.182805940 0.934873140 0.829467640 0.485947470 0.724993590 0.910405040 0.191573100 0.691284570 0.906854950 0.519198990 0.774439330 0.622893030 0.359716800 0.669403970 0.578018780 0.651324290 0.518404930 0.682313640 0.334156250 0.420953290 0.594917740 0.679682200 0.564338990 0.341346420 0.693692850 0.541749290 0.268958380 0.582938880 0.829180980 0.779368060 0.698857010 0.121318890 0.366114440 0.673297200 0.169920610 0.645024810 0.626967380 0.670260300 0.497129730 0.763944160 0.414812180 0.653624050 0.782714530 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 0.615040600 0.227581710 0.559805700 0.081798160 0.014410240 0.619128790 0.767811280 0.857411210 0.694799160 0.148688050 0.269344890 0.674861500 0.119911550 0.613088520 0.660457890 0.767912150 0.525639770 0.768806880 0.489097890 0.612476110 0.799171820 0.387342080 0.670935880 0.744167480 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 0.30269100 0.08821326 0.60880462 0.09875466 0.39636328 0.14960589 0.09175050 0.38081738 0.46249679 0.34979392 0.36970528 0.22855908 0.34332757 0.34717778 0.53642542 0.12718076 0.63004427 0.38190353 0.37793744 0.62311426 0.30659165 0.32895408 0.59210456 0.61781265 0.11184132 0.89487796 0.14651290 0.08661261 0.87484949 0.46349353 0.35794535 0.87060901 0.22842442 0.34379311 0.83936364 0.53899814 0.62312074 0.17205522 0.38665933 0.86779158 0.09776814 0.30813077 0.81406892 0.12154040 0.61667448 0.59499124 0.36786559 0.14846795 0.59834430 0.42354501 0.46091515 0.84522695 0.34641357 0.22941678 0.83633981 0.35288882 0.53585757 0.63049944 0.67768105 0.38507533 0.87418903 0.60348492 0.30500483 0.81849890 0.65658488 0.65106376 0.60229783 0.86839120 0.14753034 0.58836449 0.92373722 0.46315562 0.85532454 0.84916519 0.22636517 0.83951110 0.85578344 0.54462165 0.96501344 0.38703303 0.65070484 0.54309461 0.21435928 0.64972180 0.57146487 0.51154776 0.70183770 0.06979728 0.01607662 0.10328303 0.07971185 0.02959534 0.43841933 0.29968347 0.24161658 0.26834537 0.30213425 0.18674764 0.55222968 0.15262717 0.26953586 0.10753222 0.15439691 0.27742947 0.41492037 0.41638349 0.49043599 0.26782279 0.35703754 0.43797803 0.59501593 0.46339524 0.30978270 0.18402270 0.44665446 0.37579331 0.48059199 0.22092850 0.43636663 0.19433770 0.19623302 0.40676258 0.51367320 0.26555304 0.07111707 0.35623112 0.15134277 0.07140211 0.63745112 0.01222659 0.14555803 0.33606318 0.89648028 0.23031811 0.65825650 0.04900166 0.52119520 0.10964624 0.06911307 0.52795115 0.43120383 0.30653635 0.74301577 0.26816891 0.37714196 0.68715402 0.56323033 0.16401534 0.76347717 0.10659076 0.14225833 0.77914946 0.41206190 0.41996788 0.99310730 0.26823647 0.37531498 0.94417481 0.59148813 0.47481296 0.81026258 0.18553030 0.43805417 0.87110101 0.48357470 0.23173416 0.93584234 0.19210836 0.18488067 0.86480507 0.51963471 0.27529687 0.57822981 0.35835860 0.02694322 0.64316760 0.32692252 0.92486090 0.53838499 0.67913162 0.55618643 0.98867530 0.10445172 0.57376375 0.08112252 0.44143826 0.81565180 0.19577847 0.25642726 0.78395689 0.20029890 0.55600033 0.64871340 0.23768823 0.10821484 0.65703060 0.32555530 0.41014952 0.87729862 0.44575245 0.28349654 0.92068992 0.42830892 0.58584948 0.97333773 0.33018608 0.18583332 0.94467715 0.32735951 0.48706369 0.71448669 0.40617575 0.19448742 0.70398238 0.43587500 0.51449542 0.75702362 0.09836793 0.35976715 0.66829184 0.09691012 0.65091869 0.50647960 0.18682321 0.33786089 0.39262017 0.14895961 0.66231786 0.55241884 0.48986835 0.10565901 0.58608766 0.57989296 0.43800816 0.82437651 0.69655711 0.25136831 0.83472299 0.71863390 0.58524778 0.65282929 0.73673591 0.10745099 0.64666232 0.83159089 0.41087070 0.88778700 0.94548019 0.28151297 0.88635775 0.97806813 0.59357247 0.98332548 0.83548821 0.18280594 0.93487314 0.82946764 0.48594747 0.72499359 0.91040504 0.19157310 0.69128457 0.90685495 0.51919899 0.77443933 0.62289303 0.35971680 0.66940397 0.57801878 0.65132429 0.51840493 0.68231364 0.33415625 0.42095329 0.59491774 0.67968220 0.56433899 0.34134642 0.69369285 0.54174929 0.26895838 0.58293888 0.82918098 0.77936806 0.69885701 0.12131889 0.36611444 0.67329720 0.16992061 0.64502481 0.62696738 0.67026030 0.49712973 0.76394416 0.41481218 0.65362405 0.78271453 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 0.61504060 0.22758171 0.55980570 0.08179816 0.01441024 0.61912879 0.76781128 0.85741121 0.69479916 0.14868805 0.26934489 0.67486150 0.11991155 0.61308852 0.66045789 0.76791215 0.52563977 0.76880688 0.48909789 0.61247611 0.79917182 0.38734208 0.67093588 0.74416748 position of ions in cartesian coordinates (Angst): 1.23144282 1.25623588 9.04180533 3.62532164 1.19678140 7.19419868 2.94951797 0.85957823 14.26287982 0.96229701 3.86229064 3.50491892 0.89404623 3.71080641 10.83522680 3.40850389 3.60252655 5.35460899 3.34549371 3.38301139 12.56720308 1.23929002 6.13935298 8.94711369 3.68274336 6.07182475 7.18273107 3.20543382 5.76965631 14.47391706 1.08981761 8.71997720 3.43245734 0.84398099 8.52481338 10.85857810 3.48793403 8.48349279 5.35145422 3.35003008 8.17902790 12.62747594 6.07188789 1.67656112 9.05853105 8.45603885 0.95268404 7.21878908 7.93254806 1.18432855 14.44725238 5.79778504 3.58460003 3.47825962 5.83045833 4.12715811 10.79817264 8.23616187 3.37556468 5.37470291 8.14956274 3.43866159 12.55389968 6.14378830 6.60354101 9.02142161 8.51837765 5.88055018 7.14555556 7.97571520 6.39797318 15.25291343 5.86898279 8.46188174 3.45629360 5.73321187 9.00119107 10.85066166 8.33455602 8.27453734 5.30321077 8.18046480 8.33902769 12.75922174 9.40339976 3.77137369 15.24450477 5.29208767 2.08878542 15.22147442 5.56853656 4.98468507 16.44242905 0.68012703 0.15665573 2.41968178 0.77673777 0.28838646 10.27114777 2.92021163 2.35438927 6.28670946 2.94409281 1.81972876 12.93746023 1.48724799 2.62644367 2.51923044 1.50449290 2.70336153 9.72062165 4.05737397 4.77896523 6.27446662 3.47908804 4.26779808 13.93984280 4.51547151 3.01862176 4.31122493 4.35234399 3.66185027 11.25915535 2.15279800 4.25209608 4.55288145 1.91215734 3.96362474 12.03417135 2.58763380 0.69298749 8.34566869 1.47473238 0.69576501 14.93400086 0.11913981 1.41836402 7.87318064 8.73559072 2.24429337 15.42142264 0.47748786 5.07869281 2.56875702 0.67345987 5.14452495 10.10210534 2.98698829 7.24018343 6.28257541 3.67499194 6.69584866 13.19517994 1.59821796 7.43956586 2.49717422 1.38621069 7.59228167 9.65365433 4.09230141 9.67715533 6.28415818 3.65718927 9.20034148 13.85719463 4.62672942 7.89545786 4.34654450 4.26854001 8.48828699 11.32903333 2.25809181 9.11914723 4.50065318 1.80153641 8.42693734 12.17383570 2.68258080 5.63445630 8.39551061 0.26254336 6.26723091 7.65903618 9.01214057 5.24619563 15.91047827 5.41965855 9.63396850 2.44706147 5.59093758 0.79048379 10.34187430 7.94797215 1.90772806 6.00749579 7.63912680 1.95177658 13.02579781 6.32127096 2.31611017 2.53522264 6.40231642 3.17231502 9.60885171 8.54867849 4.34355451 6.64166622 8.97149720 4.17357918 13.72509415 9.48451431 3.21743882 4.35364355 9.20523645 3.18989582 11.41077227 6.96218694 3.95790648 4.55638904 6.85982959 4.24730548 12.05343406 7.37668040 0.95852859 8.42850966 6.51204954 0.94432322 15.24951478 4.93529930 1.82046514 7.91529682 3.82581657 1.45151011 15.51657088 5.38294595 4.77343396 2.47534548 5.71102571 5.65066257 10.26151501 8.03298851 6.78747538 5.88897633 8.13380793 7.00259868 13.71099771 6.36137751 7.17899046 2.51732741 6.30128458 8.10328774 9.62574728 8.65088062 9.21306153 6.59519578 8.63695355 9.53060884 13.90602588 9.58183814 8.14126447 4.28271906 9.10970304 8.08259811 11.38462182 7.06456954 8.87127804 4.48811328 6.73609806 8.83668483 12.16362779 7.54638465 6.06966901 8.42733008 6.52288649 5.63239996 15.25901704 5.05150353 6.64868245 7.82850569 4.10190356 5.79706883 15.92337708 5.49909971 3.32618875 16.25161411 5.27897844 2.62081652 13.65690554 8.07980481 7.59441177 16.37259840 1.18217009 3.56753626 15.77379135 1.65576080 6.28532816 14.68839115 6.53123085 4.84419117 17.89743932 4.04206262 6.36912190 18.33718554 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 5.99315242 2.21762901 13.11494880 0.79706745 0.14041799 14.50475117 7.48179881 8.35488920 16.27753238 1.44886394 2.62458280 15.81043927 1.16845651 5.97413073 15.47299610 7.48278172 5.12200212 18.01136157 4.76592635 5.96816321 18.72274166 3.77438518 6.53781391 17.43411759 -------------------------------------------------------------------------------------------------------- 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) : 0.4229601E+04 (-0.2385830E+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 = 45931.39150192 -Hartree energ DENC = -76046.70236901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.50913574 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02840377 eigenvalues EBANDS = -1927.68590507 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4229.60068375 eV energy without entropy = 4229.57227998 energy(sigma->0) = 4229.59121583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4657927E+04 (-0.4563581E+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 = 45931.39150192 -Hartree energ DENC = -76046.70236901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.50913574 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00679160 eigenvalues EBANDS = -6585.59170334 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.32672668 eV energy without entropy = -428.33351828 energy(sigma->0) = -428.32899055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5133303E+03 (-0.5110652E+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 = 45931.39150192 -Hartree energ DENC = -76046.70236901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.50913574 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02103247 eigenvalues EBANDS = -7098.93622222 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -941.65700469 eV energy without entropy = -941.67803716 energy(sigma->0) = -941.66401551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1230992E+02 (-0.1226242E+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 = 45931.39150192 -Hartree energ DENC = -76046.70236901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.50913574 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02070254 eigenvalues EBANDS = -7111.24581332 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.96692572 eV energy without entropy = -953.98762826 energy(sigma->0) = -953.97382657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4059066E+00 (-0.4053479E+00) number of electron 559.9999960 magnetization augmentation part 51.9151548 magnetization Broyden mixing: rms(total) = 0.81028E+01 rms(broyden)= 0.80971E+01 rms(prec ) = 0.84164E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.39150192 -Hartree energ DENC = -76046.70236901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.50913574 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02052526 eigenvalues EBANDS = -7111.65154261 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.37283230 eV energy without entropy = -954.39335756 energy(sigma->0) = -954.37967405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1084507E+03 (-0.4722864E+02) number of electron 559.9999970 magnetization augmentation part 42.2402718 magnetization Broyden mixing: rms(total) = 0.37553E+01 rms(broyden)= 0.37530E+01 rms(prec ) = 0.37880E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1300 1.1300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.39150192 -Hartree energ DENC = -77355.34508415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.46609258 PAW double counting = 45744.02297584 -45347.38277685 entropy T*S EENTRO = 0.01627246 eigenvalues EBANDS = -5754.80830270 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92214991 eV energy without entropy = -845.93842237 energy(sigma->0) = -845.92757407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4289791E+00 (-0.1452180E+01) number of electron 559.9999971 magnetization augmentation part 41.5655081 magnetization Broyden mixing: rms(total) = 0.14583E+01 rms(broyden)= 0.14581E+01 rms(prec ) = 0.14864E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2714 1.2714 1.2714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.39150192 -Hartree energ DENC = -77562.36913200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.39091184 PAW double counting = 65143.79082127 -64746.78403324 entropy T*S EENTRO = 0.01229686 eigenvalues EBANDS = -5558.64270844 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.49317080 eV energy without entropy = -845.50546766 energy(sigma->0) = -845.49726975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3217122E+00 (-0.9535962E-01) number of electron 559.9999970 magnetization augmentation part 41.7758647 magnetization Broyden mixing: rms(total) = 0.60131E+00 rms(broyden)= 0.60129E+00 rms(prec ) = 0.61860E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5578 1.0848 1.0848 2.5037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.39150192 -Hartree energ DENC = -77660.24245759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.26762188 PAW double counting = 74935.04558979 -74538.09319332 entropy T*S EENTRO = 0.01226263 eigenvalues EBANDS = -5464.26995494 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.17145864 eV energy without entropy = -845.18372127 energy(sigma->0) = -845.17554619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4085118E-01 (-0.4254299E-01) number of electron 559.9999970 magnetization augmentation part 41.7015064 magnetization Broyden mixing: rms(total) = 0.86238E-01 rms(broyden)= 0.86193E-01 rms(prec ) = 0.96769E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4907 2.5159 1.0344 1.0344 1.3782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.39150192 -Hartree energ DENC = -77787.96202361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.18258276 PAW double counting = 82774.93668807 -82378.56191680 entropy T*S EENTRO = 0.01213242 eigenvalues EBANDS = -5341.84674321 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.13060747 eV energy without entropy = -845.14273988 energy(sigma->0) = -845.13465160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.4006008E-02 (-0.6851589E-02) number of electron 559.9999970 magnetization augmentation part 41.6609268 magnetization Broyden mixing: rms(total) = 0.59392E-01 rms(broyden)= 0.59364E-01 rms(prec ) = 0.67824E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3854 2.5547 1.6503 1.0228 1.0228 0.6764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.39150192 -Hartree energ DENC = -77811.51777981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.70433439 PAW double counting = 82332.59272622 -81936.18247339 entropy T*S EENTRO = 0.01210809 eigenvalues EBANDS = -5318.85220188 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.13461347 eV energy without entropy = -845.14672156 energy(sigma->0) = -845.13864950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.1712595E-02 (-0.6466439E-03) number of electron 559.9999970 magnetization augmentation part 41.6728455 magnetization Broyden mixing: rms(total) = 0.33051E-01 rms(broyden)= 0.33048E-01 rms(prec ) = 0.42209E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4717 2.5075 2.2438 1.0185 1.0185 1.0210 1.0210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.39150192 -Hartree energ DENC = -77823.92035126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.83576930 PAW double counting = 82125.76612534 -81729.27396124 entropy T*S EENTRO = 0.01215719 eigenvalues EBANDS = -5306.66131310 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.13290088 eV energy without entropy = -845.14505806 energy(sigma->0) = -845.13695327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.1314596E-02 (-0.6585570E-03) number of electron 559.9999970 magnetization augmentation part 41.6739659 magnetization Broyden mixing: rms(total) = 0.11476E-01 rms(broyden)= 0.11463E-01 rms(prec ) = 0.21109E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5008 2.9422 2.5101 1.1445 1.1445 0.9073 0.9286 0.9286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.39150192 -Hartree energ DENC = -77842.25555553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.97917989 PAW double counting = 81805.97987307 -81409.41943503 entropy T*S EENTRO = 0.01221715 eigenvalues EBANDS = -5288.53653874 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.13158628 eV energy without entropy = -845.14380343 energy(sigma->0) = -845.13565866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.1330440E-02 (-0.4013485E-03) number of electron 559.9999970 magnetization augmentation part 41.6785469 magnetization Broyden mixing: rms(total) = 0.13211E-01 rms(broyden)= 0.13205E-01 rms(prec ) = 0.17701E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5026 3.1022 2.5416 1.1520 1.1520 1.1492 1.1492 0.8872 0.8872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.39150192 -Hartree energ DENC = -77856.36945551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.06228776 PAW double counting = 81709.74471010 -81313.13799176 entropy T*S EENTRO = 0.01226052 eigenvalues EBANDS = -5274.55340074 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.13291672 eV energy without entropy = -845.14517724 energy(sigma->0) = -845.13700356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.3177246E-02 (-0.2725305E-03) number of electron 559.9999970 magnetization augmentation part 41.6775042 magnetization Broyden mixing: rms(total) = 0.91949E-02 rms(broyden)= 0.91863E-02 rms(prec ) = 0.12306E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6190 3.4895 2.3944 2.3944 1.1614 1.1614 0.8936 1.0261 1.0251 1.0251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.39150192 -Hartree energ DENC = -77864.86329514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.09314434 PAW double counting = 81754.87395252 -81358.26719164 entropy T*S EENTRO = 0.01228603 eigenvalues EBANDS = -5266.09366298 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.13609397 eV energy without entropy = -845.14837999 energy(sigma->0) = -845.14018931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.4798099E-02 (-0.1386242E-03) number of electron 559.9999970 magnetization augmentation part 41.6756811 magnetization Broyden mixing: rms(total) = 0.44055E-02 rms(broyden)= 0.43994E-02 rms(prec ) = 0.58889E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7191 4.8299 2.7809 2.4727 1.0755 1.0755 1.0974 1.0974 0.8872 0.9372 0.9372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.39150192 -Hartree energ DENC = -77875.33412433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.13252679 PAW double counting = 81858.76200338 -81462.16267450 entropy T*S EENTRO = 0.01232431 eigenvalues EBANDS = -5255.65962062 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.14089207 eV energy without entropy = -845.15321637 energy(sigma->0) = -845.14500017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1860353E-02 (-0.4280365E-04) number of electron 559.9999970 magnetization augmentation part 41.6745519 magnetization Broyden mixing: rms(total) = 0.37188E-02 rms(broyden)= 0.37176E-02 rms(prec ) = 0.43664E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7047 5.3115 2.7957 2.4738 0.9935 0.9935 1.1359 1.1359 1.0495 1.0495 0.9414 0.8718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.39150192 -Hartree energ DENC = -77879.41244531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.13748577 PAW double counting = 81861.56976396 -81464.97321357 entropy T*S EENTRO = 0.01234667 eigenvalues EBANDS = -5251.58536285 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.14275242 eV energy without entropy = -845.15509909 energy(sigma->0) = -845.14686798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.9188294E-03 (-0.1979684E-04) number of electron 559.9999970 magnetization augmentation part 41.6748963 magnetization Broyden mixing: rms(total) = 0.24883E-02 rms(broyden)= 0.24869E-02 rms(prec ) = 0.29687E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7287 5.6706 2.7938 2.4446 1.4042 1.4042 1.1631 1.0680 1.0680 0.8877 0.8877 0.9762 0.9762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.39150192 -Hartree energ DENC = -77880.46871290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.13371155 PAW double counting = 81850.01211592 -81453.41568699 entropy T*S EENTRO = 0.01235617 eigenvalues EBANDS = -5250.52612791 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.14367125 eV energy without entropy = -845.15602742 energy(sigma->0) = -845.14778997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2391 total energy-change (2. order) :-0.7862096E-03 (-0.2776489E-05) number of electron 559.9999970 magnetization augmentation part 41.6750536 magnetization Broyden mixing: rms(total) = 0.12101E-02 rms(broyden)= 0.12098E-02 rms(prec ) = 0.15987E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8767 7.0390 3.2260 2.5375 2.4181 1.1733 1.1733 1.0436 1.0436 0.9815 0.9815 0.8714 0.9540 0.9540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.39150192 -Hartree energ DENC = -77881.19365485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.13044540 PAW double counting = 81838.73934222 -81442.14383339 entropy T*S EENTRO = 0.01236066 eigenvalues EBANDS = -5249.79779041 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.14445746 eV energy without entropy = -845.15681812 energy(sigma->0) = -845.14857768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2643 total energy-change (2. order) :-0.5649390E-03 (-0.3582170E-05) number of electron 559.9999970 magnetization augmentation part 41.6753342 magnetization Broyden mixing: rms(total) = 0.70605E-03 rms(broyden)= 0.70549E-03 rms(prec ) = 0.85025E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8727 7.2396 3.3225 2.5406 2.5033 1.3271 1.3271 0.9762 0.9762 1.0461 1.0461 0.8816 0.8816 1.0752 1.0752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.39150192 -Hartree energ DENC = -77881.88934401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.12743351 PAW double counting = 81833.85566490 -81437.26115089 entropy T*S EENTRO = 0.01237055 eigenvalues EBANDS = -5249.09866937 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.14502240 eV energy without entropy = -845.15739295 energy(sigma->0) = -845.14914591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2715 total energy-change (2. order) :-0.1111029E-03 (-0.3385725E-05) number of electron 559.9999970 magnetization augmentation part 41.6751070 magnetization Broyden mixing: rms(total) = 0.69632E-03 rms(broyden)= 0.69512E-03 rms(prec ) = 0.76678E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8164 7.4199 3.4068 2.7499 2.4693 1.2308 1.2308 0.9759 0.9759 1.1200 1.1200 0.9570 0.8615 0.8615 0.9335 0.9335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.39150192 -Hartree energ DENC = -77881.95899223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.12984394 PAW double counting = 81834.41053279 -81437.81556256 entropy T*S EENTRO = 0.01237506 eigenvalues EBANDS = -5249.03200341 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.14513350 eV energy without entropy = -845.15750856 energy(sigma->0) = -845.14925852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.3194291E-04 (-0.3873895E-06) number of electron 559.9999970 magnetization augmentation part 41.6752723 magnetization Broyden mixing: rms(total) = 0.56025E-03 rms(broyden)= 0.56019E-03 rms(prec ) = 0.60756E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7963 7.4229 3.4886 2.7545 2.4417 1.3703 1.3703 1.1890 1.0629 1.0629 0.8579 0.9046 0.9046 0.9904 0.9904 0.9648 0.9648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.39150192 -Hartree energ DENC = -77881.97564543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.12917149 PAW double counting = 81833.69080295 -81437.09501054 entropy T*S EENTRO = 0.01237572 eigenvalues EBANDS = -5249.01553255 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.14516544 eV energy without entropy = -845.15754117 energy(sigma->0) = -845.14929068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.2182361E-04 (-0.2136232E-06) number of electron 559.9999970 magnetization augmentation part 41.6752847 magnetization Broyden mixing: rms(total) = 0.26588E-03 rms(broyden)= 0.26573E-03 rms(prec ) = 0.30464E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9061 7.9654 4.6073 2.9113 2.4924 2.0752 1.3069 1.3069 1.0045 1.0045 0.9695 0.9695 1.0769 1.0079 1.0079 0.9500 0.8735 0.8735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.39150192 -Hartree energ DENC = -77881.98232245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.12965750 PAW double counting = 81834.96719397 -81438.37105323 entropy T*S EENTRO = 0.01237684 eigenvalues EBANDS = -5249.00971281 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.14518727 eV energy without entropy = -845.15756411 energy(sigma->0) = -845.14931288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.1798056E-04 (-0.1633227E-06) number of electron 559.9999970 magnetization augmentation part 41.6752515 magnetization Broyden mixing: rms(total) = 0.11134E-03 rms(broyden)= 0.11117E-03 rms(prec ) = 0.13152E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8803 8.1117 4.5965 2.8971 2.4952 2.2535 1.0399 1.0399 1.2865 1.2865 0.9728 0.9728 1.1590 1.0625 1.0625 0.9917 0.8822 0.8822 0.8535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.39150192 -Hartree energ DENC = -77882.02669894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.13040451 PAW double counting = 81835.49501693 -81438.89848890 entropy T*S EENTRO = 0.01237896 eigenvalues EBANDS = -5248.96649072 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.14520525 eV energy without entropy = -845.15758421 energy(sigma->0) = -845.14933157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2031 total energy-change (2. order) :-0.1656153E-05 (-0.6340541E-07) number of electron 559.9999970 magnetization augmentation part 41.6752515 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.39150192 -Hartree energ DENC = -77882.04133269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.13058505 PAW double counting = 81835.91479985 -81439.31835143 entropy T*S EENTRO = 0.01237969 eigenvalues EBANDS = -5248.95196029 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.14520690 eV energy without entropy = -845.15758660 energy(sigma->0) = -845.14933347 -------------------------------------------------------------------------------------------------------- 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 -90.2650 2 -90.2758 3 -90.1498 4 -89.9647 5 -90.0228 6 -90.2150 7 -90.3517 8 -90.1559 9 -90.2218 10 -90.2469 11 -89.9391 12 -90.3732 13 -90.2031 14 -90.2579 15 -90.4097 16 -90.2559 17 -91.1004 18 -89.9777 19 -90.3347 20 -90.1858 21 -90.4030 22 -90.2012 23 -90.1525 24 -90.6460 25 -89.9582 26 -90.5094 27 -90.1809 28 -91.1334 29 -90.7469 30 -90.5200 31 -91.1292 32 -75.4607 33 -76.2525 34 -76.1366 35 -75.9674 36 -76.4746 37 -76.0787 38 -76.1305 39 -75.7820 40 -76.0632 41 -76.1918 42 -76.0719 43 -75.7116 44 -76.1620 45 -76.2710 46 -76.1636 47 -76.6629 48 -75.4886 49 -75.9491 50 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0.292549 1.08982 8.71998 3.43246 -0.003438 -0.008146 -0.010606 0.84398 8.52481 10.85858 0.253721 -0.120771 -0.078868 3.48793 8.48349 5.35145 -0.012093 -0.030189 -0.059818 3.35003 8.17903 12.62748 0.081364 -0.047058 0.063946 6.07189 1.67656 9.05853 0.016761 -0.049856 -0.174994 8.45604 0.95268 7.21879 0.076463 -0.025226 -0.075252 7.93255 1.18433 14.44725 -0.055796 -0.016706 0.030492 5.79779 3.58460 3.47826 0.036678 -0.021950 0.012283 5.83046 4.12716 10.79817 -0.316452 0.848834 -0.217631 8.23616 3.37556 5.37470 0.017471 0.053574 -0.057706 8.14956 3.43866 12.55390 0.064369 -0.032933 -0.015358 6.14379 6.60354 9.02142 -0.063812 -0.073816 0.142284 8.51838 5.88055 7.14556 0.054073 0.024673 0.050408 7.97572 6.39797 15.25291 -0.493291 -0.169331 -0.026658 5.86898 8.46188 3.45629 0.038248 0.001338 0.029159 5.73321 9.00119 10.85066 0.317429 -0.639225 0.569913 8.33456 8.27454 5.30321 0.003869 0.003852 -0.081861 8.18046 8.33903 12.75922 0.030227 0.123301 -0.067304 9.40340 3.77137 15.24450 0.081912 -0.095198 0.051800 5.29209 2.08879 15.22147 -0.085609 0.456427 0.272017 5.56854 4.98469 16.44243 1.087916 -0.709675 -0.474662 0.68013 0.15666 2.41968 -0.009938 -0.014279 0.007972 0.77674 0.28839 10.27115 -0.116215 0.019143 -0.090658 2.92021 2.35439 6.28671 0.004137 0.014936 0.021023 2.94409 1.81973 12.93746 -0.025150 0.046808 -0.069540 1.48725 2.62644 2.51923 0.007525 0.036197 -0.000407 1.50449 2.70336 9.72062 -0.020025 -0.156377 -0.082783 4.05737 4.77897 6.27447 0.021917 -0.078875 -0.021815 3.47909 4.26780 13.93984 0.019816 -0.126828 -0.012770 4.51547 3.01862 4.31122 0.036473 -0.020713 -0.003196 4.35234 3.66185 11.25916 -0.540749 -0.672328 1.255216 2.15280 4.25210 4.55288 -0.046286 0.021698 0.004068 1.91216 3.96362 12.03417 0.052789 0.012304 0.016755 2.58763 0.69299 8.34567 0.032244 -0.003987 -0.031544 1.47473 0.69577 14.93400 -0.058216 0.009279 -0.001747 0.11914 1.41836 7.87318 -0.041380 0.027337 -0.040660 8.73559 2.24429 15.42142 0.012359 0.057089 0.015543 0.47749 5.07869 2.56876 -0.005155 -0.010922 0.011921 0.67346 5.14452 10.10211 -0.261819 0.166472 -0.465010 2.98699 7.24018 6.28258 -0.015472 0.054744 -0.020711 3.67499 6.69585 13.19518 0.144493 0.083140 0.291615 1.59822 7.43957 2.49717 0.005412 -0.004705 0.007873 1.38621 7.59228 9.65365 -0.022175 0.124083 0.043264 4.09230 9.67716 6.28416 0.018999 -0.034249 0.008505 3.65719 9.20034 13.85719 -0.009803 -0.082882 -0.070780 4.62673 7.89546 4.34654 0.018780 0.003506 0.016387 4.26854 8.48829 11.32903 0.167712 0.033123 -0.150268 2.25809 9.11915 4.50065 -0.025255 0.026105 0.015614 1.80154 8.42694 12.17384 0.080502 -0.051517 0.022178 2.68258 5.63446 8.39551 0.064158 0.022575 -0.078311 0.26254 6.26723 7.65904 -0.013426 0.063664 -0.085918 9.01214 5.24620 15.91048 -0.077271 0.117376 0.015798 5.41966 9.63397 2.44706 0.009876 -0.013003 0.001589 5.59094 0.79048 10.34187 0.076266 -0.040220 0.220397 7.94797 1.90773 6.00750 -0.027550 0.031682 0.025352 7.63913 1.95178 13.02580 0.041969 0.038115 -0.033476 6.32127 2.31611 2.53522 -0.016973 0.021198 -0.000153 6.40232 3.17232 9.60885 0.081870 -0.057395 0.180049 8.54868 4.34355 6.64167 -0.013323 -0.093221 -0.046497 8.97150 4.17358 13.72509 0.038318 0.043848 0.007792 9.48451 3.21744 4.35364 0.058915 -0.030288 -0.013917 9.20524 3.18990 11.41077 1.042764 -0.318425 -1.721549 6.96219 3.95791 4.55639 -0.048899 0.014551 0.000104 6.85983 4.24731 12.05343 0.038574 0.004311 -0.012057 7.37668 0.95853 8.42851 -0.082299 0.024919 0.065262 6.51205 0.94432 15.24951 -0.114962 0.080692 -0.011522 4.93530 1.82047 7.91530 0.065554 0.015932 0.070681 3.82582 1.45151 15.51657 0.187987 -0.011211 -0.021553 5.38295 4.77343 2.47535 -0.007435 0.001550 -0.019473 5.71103 5.65066 10.26152 -0.187348 0.065910 -0.351224 8.03299 6.78748 5.88898 -0.033043 0.045643 -0.010346 8.13381 7.00260 13.71100 0.153893 -0.130582 0.170163 6.36138 7.17899 2.51733 0.011664 0.014613 0.002173 6.30128 8.10329 9.62575 -0.007955 0.111112 -0.066331 8.65088 9.21306 6.59520 0.009850 -0.032842 0.004183 8.63695 9.53061 13.90603 0.036836 0.008755 -0.022677 9.58184 8.14126 4.28272 0.068783 -0.025236 0.001340 9.10970 8.08260 11.38462 -0.770231 0.364968 1.683537 7.06457 8.87128 4.48811 -0.062832 0.041387 -0.015748 6.73610 8.83668 12.16363 0.065320 -0.008463 0.008124 7.54638 6.06967 8.42733 -0.014982 -0.010364 -0.018955 6.52289 5.63240 15.25902 0.210580 0.191099 0.181376 5.05150 6.64868 7.82851 -0.001659 0.019614 -0.059543 4.10190 5.79707 15.92338 0.511315 -0.755144 -0.341747 5.49910 3.32619 16.25161 -0.404139 0.526056 -0.260693 5.27898 2.62082 13.65691 0.001216 -0.137786 -0.000876 8.07980 7.59441 16.37260 0.032010 -0.124288 -0.073920 1.18217 3.56754 15.77379 -0.036499 -0.051191 -0.046840 1.65576 6.28533 14.68839 0.661219 -0.066928 0.364044 6.53123 4.84419 17.89744 -1.028993 0.916858 -0.722263 4.04206 6.36912 18.33719 -3.651143 1.978347 1.391543 0.98784 1.10046 2.51593 0.002726 -0.016210 -0.010997 1.92887 2.91052 1.70251 0.007059 -0.015544 -0.000456 0.91756 5.97300 2.56970 0.008929 0.008226 -0.007644 2.02938 7.68826 1.66312 -0.000066 -0.014092 0.010830 5.75480 0.82636 2.53414 0.003843 -0.013900 -0.025922 6.69750 2.58163 1.68004 0.000962 -0.011459 0.004567 5.75744 5.69562 2.54052 0.013759 0.016147 -0.007974 6.75099 7.43171 1.66419 0.005413 -0.018718 0.008681 5.99315 2.21763 13.11495 -0.009729 -0.013159 -0.045599 0.79707 0.14042 14.50475 -0.087539 -0.044153 -0.024018 7.48180 8.35489 16.27753 0.015213 0.008550 -0.006653 1.44886 2.62458 15.81044 0.006235 0.037028 -0.003442 1.16846 5.97413 15.47300 0.007469 -0.014698 0.115624 7.48278 5.12200 18.01136 -1.296412 0.145774 -0.633383 4.76593 5.96816 18.72274 2.971904 -1.410139 0.443886 3.77439 6.53781 17.43412 0.842460 -0.477619 -0.809213 ----------------------------------------------------------------------------------- total drift: 0.062690 0.048312 0.059042 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.1452069040 eV energy without entropy= -845.1575865966 energy(sigma->0) = -845.14933347 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.990 0.506 2.128 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 0.605 0.925 0.471 2.001 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.618 0.939 0.464 2.021 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 0.986 0.515 2.125 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.952 0.477 2.049 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.130 20 0.617 0.981 0.519 2.118 21 0.636 1.032 0.557 2.226 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.617 0.933 0.457 2.007 25 0.629 0.983 0.500 2.112 26 0.616 0.967 0.503 2.085 27 0.617 0.981 0.518 2.116 28 0.601 0.900 0.439 1.940 29 0.623 0.956 0.473 2.052 30 0.626 0.969 0.487 2.082 31 0.598 0.843 0.382 1.823 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 4.220 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 3.001 0.006 4.243 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.238 3.008 0.006 4.252 44 1.235 2.991 0.006 4.232 45 1.240 2.972 0.010 4.221 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 1.236 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 4.234 56 1.235 2.991 0.006 4.231 57 1.232 3.001 0.005 4.238 58 1.234 2.992 0.005 4.231 59 1.234 2.994 0.005 4.233 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.949 0.006 4.196 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 2.998 0.007 4.246 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 1.238 2.998 0.006 4.243 75 1.232 3.005 0.005 4.241 76 1.241 2.951 0.007 4.199 77 1.231 3.005 0.005 4.241 78 1.245 2.970 0.008 4.222 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.241 81 1.235 2.994 0.006 4.235 82 1.229 2.972 0.005 4.206 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 4.189 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 1.230 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.241 2.970 0.006 4.217 93 1.231 3.007 0.005 4.242 94 1.239 2.921 0.005 4.164 95 1.233 2.975 0.005 4.213 96 1.246 2.981 0.011 4.237 97 1.244 2.953 0.011 4.207 98 1.246 2.955 0.011 4.212 99 1.246 2.950 0.010 4.206 100 1.238 2.911 0.008 4.157 101 1.224 3.033 0.013 4.270 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.155 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.157 115 0.143 0.005 0.000 0.148 116 0.167 0.008 0.001 0.176 117 0.149 0.007 0.000 0.157 -------------------------------------------------- tot 108.08 239.11 15.97 363.17 total amount of memory used by VASP MPI-rank0 426160. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12094. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1089.725 User time (sec): 905.088 System time (sec): 184.637 Elapsed time (sec): 1090.452 Maximum memory used (kb): 944388. Average memory used (kb): N/A Minor page faults: 317599 Major page faults: 0 Voluntary context switches: 23229