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 10:41:31 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 0.302 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.092 0.381 0.462- 43 1.60 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 0.347 0.537- 39 1.63 43 1.64 35 1.65 41 1.67 8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.336 0.589 0.619- 39 1.61 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 1.64 13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.345 0.837 0.540- 51 1.62 55 1.62 57 1.63 59 1.64 15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.813 0.123 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 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 0.837 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.820 0.658 0.651- 92 1.62 97 1.64 82 1.66 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 1.66 27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.840 0.857 0.545- 90 1.64 82 1.65 88 1.68 86 1.72 29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.540 0.216 0.649- 95 1.61 78 1.62 96 1.65 76 1.67 31 0.576 0.508 0.698- 95 1.62 92 1.63 100 1.65 94 1.68 32 0.070 0.016 0.103- 102 1.00 11 1.61 33 0.080 0.030 0.438- 12 1.62 1 1.63 34 0.300 0.242 0.268- 2 1.63 6 1.63 35 0.302 0.187 0.552- 3 1.64 7 1.65 36 0.153 0.270 0.108- 103 0.97 4 1.67 37 0.154 0.277 0.415- 1 1.62 5 1.62 38 0.416 0.490 0.268- 9 1.62 6 1.63 39 0.359 0.436 0.595- 10 1.61 7 1.63 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 0.514- 5 1.60 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.150 0.072 0.637- 111 0.98 3 1.63 46 0.012 0.146 0.336- 16 1.62 1 1.62 47 0.895 0.232 0.659- 17 1.65 29 1.67 48 0.049 0.521 0.110- 104 1.00 4 1.61 49 0.069 0.528 0.431- 5 1.63 8 1.63 50 0.307 0.743 0.268- 9 1.63 13 1.63 51 0.384 0.689 0.566- 14 1.62 10 1.64 52 0.164 0.763 0.107- 105 0.97 11 1.67 53 0.142 0.779 0.412- 12 1.62 8 1.62 54 0.420 0.993 0.268- 2 1.63 13 1.63 55 0.375 0.944 0.591- 3 1.62 14 1.62 56 0.475 0.810 0.186- 13 1.63 25 1.63 57 0.438 0.871 0.484- 26 1.62 14 1.63 58 0.232 0.936 0.192- 13 1.62 11 1.63 59 0.186 0.862 0.519- 14 1.64 12 1.64 60 0.275 0.578 0.358- 8 1.63 9 1.63 61 0.027 0.643 0.327- 23 1.62 8 1.62 62 0.924 0.538 0.679- 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 0.201 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 0.429 0.586- 21 1.61 29 1.63 71 0.973 0.330 0.186- 20 1.62 4 1.62 72 0.945 0.327 0.487- 21 1.57 5 1.63 73 0.714 0.406 0.194- 20 1.62 18 1.63 74 0.704 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 0.101 0.651- 17 1.65 30 1.67 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.392 0.147 0.662- 30 1.62 3 1.64 79 0.552 0.490 0.106- 108 1.00 18 1.61 80 0.586 0.580 0.438- 19 1.62 22 1.62 81 0.824 0.697 0.251- 23 1.62 27 1.63 82 0.838 0.719 0.585- 28 1.65 24 1.66 83 0.653 0.737 0.107- 109 0.97 25 1.66 84 0.647 0.832 0.411- 26 1.62 22 1.62 85 0.888 0.945 0.282- 16 1.62 27 1.63 86 0.885 0.979 0.594- 17 1.66 28 1.72 87 0.983 0.835 0.183- 27 1.62 11 1.62 88 0.935 0.829 0.486- 12 1.63 28 1.68 89 0.725 0.910 0.192- 27 1.62 25 1.63 90 0.692 0.907 0.519- 28 1.64 26 1.66 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.673 0.579 0.650- 24 1.62 31 1.63 93 0.518 0.682 0.334- 22 1.62 9 1.62 94 0.430 0.586 0.678- 10 1.66 31 1.68 95 0.556 0.343 0.692- 30 1.61 31 1.62 96 0.541 0.269 0.582- 110 0.98 30 1.65 97 0.830 0.779 0.699- 112 0.97 24 1.64 98 0.122 0.366 0.673- 113 0.98 29 1.62 99 0.182 0.647 0.632- 114 0.97 10 1.63 100 0.651 0.516 0.761- 115 0.98 31 1.65 101 0.413 0.644 0.786- 116 0.98 117 1.01 102 0.101 0.113 0.107- 32 1.00 103 0.198 0.299 0.073- 36 0.97 104 0.094 0.613 0.110- 48 1.00 105 0.208 0.789 0.071- 52 0.97 106 0.591 0.085 0.108- 63 1.00 107 0.687 0.265 0.072- 67 0.97 108 0.591 0.585 0.108- 79 1.00 109 0.693 0.763 0.071- 83 0.97 110 0.615 0.227 0.560- 96 0.98 111 0.080 0.014 0.619- 45 0.98 112 0.769 0.858 0.695- 97 0.97 113 0.149 0.269 0.675- 98 0.98 114 0.122 0.613 0.662- 99 0.97 115 0.750 0.533 0.762- 100 0.98 116 0.504 0.615 0.799- 101 0.98 117 0.412 0.649 0.743- 101 1.01 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 0.301772120 0.087366440 0.608438830 0.098754660 0.396363280 0.149605890 0.091750500 0.380817380 0.462496790 0.349793920 0.369705280 0.228559080 0.343911750 0.346774580 0.536563650 0.127180760 0.630044270 0.381903530 0.377937440 0.623114260 0.306591650 0.335943940 0.589406600 0.619243530 0.111841320 0.894877960 0.146512900 0.086612610 0.874849490 0.463493530 0.357945350 0.870609010 0.228424420 0.345356870 0.837401900 0.539547570 0.623120740 0.172055220 0.386659330 0.867791580 0.097768140 0.308130770 0.813104940 0.122800870 0.616986750 0.594991240 0.367865590 0.148467950 0.598344300 0.423545010 0.460915150 0.845226950 0.346413570 0.229416780 0.836814030 0.353363350 0.535912260 0.630499440 0.677681050 0.385075330 0.874189030 0.603484920 0.305004830 0.820118110 0.657584490 0.650651840 0.602297830 0.868391200 0.147530340 0.588364490 0.923737220 0.463155620 0.855324540 0.849165190 0.226365170 0.840162100 0.857089880 0.544561060 0.965520610 0.386890040 0.650732370 0.540137590 0.215537540 0.649147280 0.576069280 0.507706360 0.697861630 0.069797280 0.016076620 0.103283030 0.079711850 0.029595340 0.438419330 0.299683470 0.241616580 0.268345370 0.302095810 0.186829740 0.552213330 0.152627170 0.269535860 0.107532220 0.154396910 0.277429470 0.414920370 0.416383490 0.490435990 0.267822790 0.358617240 0.435704630 0.595302120 0.463395240 0.309782700 0.184022700 0.446654460 0.375793310 0.480591990 0.220928500 0.436366630 0.194337700 0.196854170 0.406917100 0.513663090 0.265553040 0.071117070 0.356231120 0.150141160 0.071854210 0.636822690 0.012226590 0.145558030 0.336063180 0.895400500 0.231745230 0.658547000 0.049001660 0.521195200 0.109646240 0.069113070 0.527951150 0.431203830 0.306536350 0.743015770 0.268168910 0.384362760 0.688746260 0.566239700 0.164015340 0.763477170 0.106590760 0.142258330 0.779149460 0.412061900 0.419967880 0.993107300 0.268236470 0.375055300 0.944138330 0.591308280 0.474812960 0.810262580 0.185530300 0.438054170 0.871101010 0.483574700 0.231734160 0.935842340 0.192108360 0.186261490 0.861738910 0.519492910 0.275296870 0.578229810 0.358358600 0.026943220 0.643167600 0.326922520 0.924357890 0.538025320 0.679344580 0.556186430 0.988675300 0.104451720 0.573763750 0.081122520 0.441438260 0.815651800 0.195778470 0.256427260 0.784370370 0.200853580 0.556064950 0.648713400 0.237688230 0.108214840 0.657030600 0.325555300 0.410149520 0.877298620 0.445752450 0.283496540 0.921274640 0.429249570 0.585866610 0.973337730 0.330186080 0.185833320 0.944677150 0.327359510 0.487063690 0.714486690 0.406175750 0.194487420 0.704463180 0.436106600 0.514367340 0.757023620 0.098367930 0.359767150 0.667522560 0.100753630 0.651482240 0.506479600 0.186823210 0.337860890 0.392059680 0.146976550 0.662144940 0.552418840 0.489868350 0.105659010 0.586087660 0.579892960 0.438008160 0.824376510 0.696557110 0.251368310 0.838304750 0.719287670 0.585137480 0.652829290 0.736735910 0.107450990 0.646662320 0.831590890 0.410870700 0.887787000 0.945480190 0.281512970 0.885362630 0.979208230 0.593939970 0.983325480 0.835488210 0.182805940 0.934873140 0.829467640 0.485947470 0.724993590 0.910405040 0.191573100 0.691741480 0.906865070 0.519168980 0.774439330 0.622893030 0.359716800 0.673123320 0.579369840 0.649838670 0.518404930 0.682313640 0.334156250 0.429982750 0.585598070 0.678373270 0.555916330 0.342967500 0.692150070 0.541361020 0.268802450 0.582155870 0.829661730 0.779030650 0.699050790 0.121656230 0.365696660 0.672792950 0.182106150 0.646784890 0.631808920 0.651066390 0.515690550 0.761100260 0.412857300 0.644198350 0.786365300 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 0.615276390 0.226681570 0.559592960 0.080291020 0.014408960 0.618978150 0.768948850 0.857770400 0.695061190 0.148800270 0.269004750 0.674548390 0.122387300 0.612600420 0.661875460 0.749593960 0.533098050 0.761816880 0.504004240 0.614655420 0.799170270 0.411563680 0.648599480 0.743466800 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 0.30177212 0.08736644 0.60843883 0.09875466 0.39636328 0.14960589 0.09175050 0.38081738 0.46249679 0.34979392 0.36970528 0.22855908 0.34391175 0.34677458 0.53656365 0.12718076 0.63004427 0.38190353 0.37793744 0.62311426 0.30659165 0.33594394 0.58940660 0.61924353 0.11184132 0.89487796 0.14651290 0.08661261 0.87484949 0.46349353 0.35794535 0.87060901 0.22842442 0.34535687 0.83740190 0.53954757 0.62312074 0.17205522 0.38665933 0.86779158 0.09776814 0.30813077 0.81310494 0.12280087 0.61698675 0.59499124 0.36786559 0.14846795 0.59834430 0.42354501 0.46091515 0.84522695 0.34641357 0.22941678 0.83681403 0.35336335 0.53591226 0.63049944 0.67768105 0.38507533 0.87418903 0.60348492 0.30500483 0.82011811 0.65758449 0.65065184 0.60229783 0.86839120 0.14753034 0.58836449 0.92373722 0.46315562 0.85532454 0.84916519 0.22636517 0.84016210 0.85708988 0.54456106 0.96552061 0.38689004 0.65073237 0.54013759 0.21553754 0.64914728 0.57606928 0.50770636 0.69786163 0.06979728 0.01607662 0.10328303 0.07971185 0.02959534 0.43841933 0.29968347 0.24161658 0.26834537 0.30209581 0.18682974 0.55221333 0.15262717 0.26953586 0.10753222 0.15439691 0.27742947 0.41492037 0.41638349 0.49043599 0.26782279 0.35861724 0.43570463 0.59530212 0.46339524 0.30978270 0.18402270 0.44665446 0.37579331 0.48059199 0.22092850 0.43636663 0.19433770 0.19685417 0.40691710 0.51366309 0.26555304 0.07111707 0.35623112 0.15014116 0.07185421 0.63682269 0.01222659 0.14555803 0.33606318 0.89540050 0.23174523 0.65854700 0.04900166 0.52119520 0.10964624 0.06911307 0.52795115 0.43120383 0.30653635 0.74301577 0.26816891 0.38436276 0.68874626 0.56623970 0.16401534 0.76347717 0.10659076 0.14225833 0.77914946 0.41206190 0.41996788 0.99310730 0.26823647 0.37505530 0.94413833 0.59130828 0.47481296 0.81026258 0.18553030 0.43805417 0.87110101 0.48357470 0.23173416 0.93584234 0.19210836 0.18626149 0.86173891 0.51949291 0.27529687 0.57822981 0.35835860 0.02694322 0.64316760 0.32692252 0.92435789 0.53802532 0.67934458 0.55618643 0.98867530 0.10445172 0.57376375 0.08112252 0.44143826 0.81565180 0.19577847 0.25642726 0.78437037 0.20085358 0.55606495 0.64871340 0.23768823 0.10821484 0.65703060 0.32555530 0.41014952 0.87729862 0.44575245 0.28349654 0.92127464 0.42924957 0.58586661 0.97333773 0.33018608 0.18583332 0.94467715 0.32735951 0.48706369 0.71448669 0.40617575 0.19448742 0.70446318 0.43610660 0.51436734 0.75702362 0.09836793 0.35976715 0.66752256 0.10075363 0.65148224 0.50647960 0.18682321 0.33786089 0.39205968 0.14697655 0.66214494 0.55241884 0.48986835 0.10565901 0.58608766 0.57989296 0.43800816 0.82437651 0.69655711 0.25136831 0.83830475 0.71928767 0.58513748 0.65282929 0.73673591 0.10745099 0.64666232 0.83159089 0.41087070 0.88778700 0.94548019 0.28151297 0.88536263 0.97920823 0.59393997 0.98332548 0.83548821 0.18280594 0.93487314 0.82946764 0.48594747 0.72499359 0.91040504 0.19157310 0.69174148 0.90686507 0.51916898 0.77443933 0.62289303 0.35971680 0.67312332 0.57936984 0.64983867 0.51840493 0.68231364 0.33415625 0.42998275 0.58559807 0.67837327 0.55591633 0.34296750 0.69215007 0.54136102 0.26880245 0.58215587 0.82966173 0.77903065 0.69905079 0.12165623 0.36569666 0.67279295 0.18210615 0.64678489 0.63180892 0.65106639 0.51569055 0.76110026 0.41285730 0.64419835 0.78636530 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 0.61527639 0.22668157 0.55959296 0.08029102 0.01440896 0.61897815 0.76894885 0.85777040 0.69506119 0.14880027 0.26900475 0.67454839 0.12238730 0.61260042 0.66187546 0.74959396 0.53309805 0.76181688 0.50400424 0.61465542 0.79917027 0.41156368 0.64859948 0.74346680 position of ions in cartesian coordinates (Angst): 1.23144282 1.25623588 9.04180533 3.62532164 1.19678140 7.19419868 2.94056410 0.85132655 14.25431021 0.96229701 3.86229064 3.50491892 0.89404623 3.71080641 10.83522680 3.40850389 3.60252655 5.35460899 3.35118614 3.37908248 12.57044149 1.23929002 6.13935298 8.94711369 3.68274336 6.07182475 7.18273107 3.27354525 5.74336652 14.50743926 1.08981761 8.71997720 3.43245734 0.84398099 8.52481338 10.85857810 3.48793403 8.48349279 5.35145422 3.36526786 8.15991208 12.64034781 6.07188789 1.67656112 9.05853105 8.45603885 0.95268404 7.21878908 7.92315473 1.19661097 14.45456814 5.79778504 3.58460003 3.47825962 5.83045833 4.12715811 10.79817264 8.23616187 3.37556468 5.37470291 8.15418369 3.44328556 12.55518094 6.14378830 6.60354101 9.02142161 8.51837765 5.88055018 7.14555556 7.99149330 6.40771370 15.24326310 5.86898279 8.46188174 3.45629360 5.73321187 9.00119107 10.85066166 8.33455602 8.27453734 5.30321077 8.18680835 8.35175806 12.75780225 9.40834179 3.76998035 15.24514973 5.26327352 2.10026676 15.20801475 5.61340341 4.94725324 16.34927895 0.68012703 0.15665573 2.41968178 0.77673777 0.28838646 10.27114777 2.92021163 2.35438927 6.28670946 2.94371824 1.82052877 12.93707719 1.48724799 2.62644367 2.51923044 1.50449290 2.70336153 9.72062165 4.05737397 4.77896523 6.27446662 3.49448114 4.24564534 13.94654757 4.51547151 3.01862176 4.31122493 4.35234399 3.66185027 11.25915535 2.15279800 4.25209608 4.55288145 1.91821003 3.96513044 12.03393450 2.58763380 0.69298749 8.34566869 1.46302351 0.70017042 14.91927820 0.11913981 1.41836402 7.87318064 8.72506900 2.25819968 15.42822838 0.47748786 5.07869281 2.56875702 0.67345987 5.14452495 10.10210534 2.98698829 7.24018343 6.28257541 3.74535373 6.71136396 13.26568249 1.59821796 7.43956586 2.49717422 1.38621069 7.59228167 9.65365433 4.09230141 9.67715533 6.28415818 3.65465886 9.19998601 13.85298117 4.62672942 7.89545786 4.34654450 4.26854001 8.48828699 11.32903333 2.25809181 9.11914723 4.50065318 1.81499156 8.39705970 12.17051366 2.68258080 5.63445630 8.39551061 0.26254336 6.26723091 7.65903618 9.00723907 5.24269089 15.91546743 5.41965855 9.63396850 2.44706147 5.59093758 0.79048379 10.34187430 7.94797215 1.90772806 6.00749579 7.64315588 1.95718156 13.02731171 6.32127096 2.31611017 2.53522264 6.40231642 3.17231502 9.60885171 8.54867849 4.34355451 6.64166622 8.97719490 4.18274517 13.72549546 9.48451431 3.21743882 4.35364355 9.20523645 3.18989582 11.41077227 6.96218694 3.95790648 4.55638904 6.86451465 4.24956226 12.05043344 7.37668040 0.95852859 8.42850966 6.50455343 0.98177561 15.26271744 4.93529930 1.82046514 7.91529682 3.82035498 1.43218654 15.51251977 5.38294595 4.77343396 2.47534548 5.71102571 5.65066257 10.26151501 8.03298851 6.78747538 5.88897633 8.16870974 7.00896923 13.70841364 6.36137751 7.17899046 2.51732741 6.30128458 8.10328774 9.62574728 8.65088062 9.21306153 6.59519578 8.62725678 9.54171834 13.91463556 9.58183814 8.14126447 4.28271906 9.10970304 8.08259811 11.38462182 7.06456954 8.87127804 4.48811328 6.74055034 8.83678344 12.16292473 7.54638465 6.06966901 8.42733008 6.55912903 5.64556512 15.22421241 5.05150353 6.64868245 7.82850569 4.18988951 5.70625499 15.89271189 5.41702661 3.34198507 16.21547035 5.27519501 2.61929709 13.63856143 8.08448939 7.59112394 16.37713821 1.18545724 3.56346528 15.76197794 1.77450060 6.30247894 14.80181720 6.34419925 5.02505374 17.83081334 4.02301365 6.27727487 18.42271461 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 5.99545003 2.20885776 13.10996480 0.78238139 0.14040552 14.50122203 7.49288366 8.35838926 16.28367114 1.44995745 2.62126837 15.80310383 1.19258102 5.96937452 15.50620648 7.30428342 5.19467799 17.84760208 4.91117860 5.98939910 18.72270535 4.01040820 6.32016088 17.41770228 -------------------------------------------------------------------------------------------------------- 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 426158. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12092. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1354 Maximum index for augmentation-charges 1352 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4237985E+04 (-0.2386721E+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 = 46059.26919692 -Hartree energ DENC = -76162.65061520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.25951512 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01940324 eigenvalues EBANDS = -1931.97212021 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4237.98529627 eV energy without entropy = 4237.96589303 energy(sigma->0) = 4237.97882853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3348 total energy-change (2. order) :-0.4664599E+04 (-0.4568157E+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 = 46059.26919692 -Hartree energ DENC = -76162.65061520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.25951512 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01553593 eigenvalues EBANDS = -6596.56733841 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.61378924 eV energy without entropy = -426.62932517 energy(sigma->0) = -426.61896788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5159087E+03 (-0.5136490E+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 = 46059.26919692 -Hartree energ DENC = -76162.65061520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.25951512 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01164306 eigenvalues EBANDS = -7112.47212479 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.52246848 eV energy without entropy = -942.53411154 energy(sigma->0) = -942.52634950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1240480E+02 (-0.1235751E+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 = 46059.26919692 -Hartree energ DENC = -76162.65061520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.25951512 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01163085 eigenvalues EBANDS = -7124.87690833 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.92726423 eV energy without entropy = -954.93889508 energy(sigma->0) = -954.93114118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) :-0.4099785E+00 (-0.4094300E+00) number of electron 559.9999840 magnetization augmentation part 51.9004316 magnetization Broyden mixing: rms(total) = 0.81289E+01 rms(broyden)= 0.81233E+01 rms(prec ) = 0.84405E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46059.26919692 -Hartree energ DENC = -76162.65061520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.25951512 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01162910 eigenvalues EBANDS = -7125.28688506 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.33724272 eV energy without entropy = -955.34887182 energy(sigma->0) = -955.34111908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1081792E+03 (-0.4706687E+02) number of electron 559.9999872 magnetization augmentation part 42.2583475 magnetization Broyden mixing: rms(total) = 0.37642E+01 rms(broyden)= 0.37619E+01 rms(prec ) = 0.37969E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1352 1.1352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46059.26919692 -Hartree energ DENC = -77465.68240248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.18721828 PAW double counting = 45927.27415455 -45530.66236391 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5774.27263235 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15806213 eV energy without entropy = -847.16965798 energy(sigma->0) = -847.16192741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4654738E+00 (-0.1444031E+01) number of electron 559.9999874 magnetization augmentation part 41.5751618 magnetization Broyden mixing: rms(total) = 0.14607E+01 rms(broyden)= 0.14605E+01 rms(prec ) = 0.14887E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2783 1.2783 1.2783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46059.26919692 -Hartree energ DENC = -77672.91875806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.33921622 PAW double counting = 65619.71227542 -65222.78594481 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5578.03734095 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.69258838 eV energy without entropy = -846.70418427 energy(sigma->0) = -846.69645367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3327909E+00 (-0.9728758E-01) number of electron 559.9999874 magnetization augmentation part 41.7893051 magnetization Broyden mixing: rms(total) = 0.59399E+00 rms(broyden)= 0.59397E+00 rms(prec ) = 0.61125E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5557 1.0858 1.0858 2.4955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46059.26919692 -Hartree energ DENC = -77768.55104596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.27678484 PAW double counting = 75643.60953739 -75246.74093590 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5485.95210162 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35979744 eV energy without entropy = -846.37139335 energy(sigma->0) = -846.36366275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4616630E-01 (-0.4105625E-01) number of electron 559.9999874 magnetization augmentation part 41.7134376 magnetization Broyden mixing: rms(total) = 0.85502E-01 rms(broyden)= 0.85455E-01 rms(prec ) = 0.96214E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4970 2.5225 1.0360 1.0360 1.3934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46059.26919692 -Hartree energ DENC = -77891.42410978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.15997499 PAW double counting = 83480.07060060 -83083.78280273 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5368.33525804 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.31363114 eV energy without entropy = -846.32522705 energy(sigma->0) = -846.31749644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.5953905E-02 (-0.7463855E-02) number of electron 559.9999874 magnetization augmentation part 41.6709175 magnetization Broyden mixing: rms(total) = 0.60805E-01 rms(broyden)= 0.60776E-01 rms(prec ) = 0.68981E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3726 2.5535 1.6220 1.0225 1.0225 0.6426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46059.26919692 -Hartree energ DENC = -77914.53830172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.72322296 PAW double counting = 83081.87529062 -82685.55138391 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5345.82637681 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.31958504 eV energy without entropy = -846.33118095 energy(sigma->0) = -846.32345035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.6823083E-03 (-0.6453643E-03) number of electron 559.9999874 magnetization augmentation part 41.6840685 magnetization Broyden mixing: rms(total) = 0.35311E-01 rms(broyden)= 0.35308E-01 rms(prec ) = 0.44126E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4685 2.5121 2.2062 1.0342 1.0342 1.0121 1.0121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46059.26919692 -Hartree energ DENC = -77924.67045450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82037774 PAW double counting = 82876.94459128 -82480.54267246 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5335.86870861 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.31890274 eV energy without entropy = -846.33049864 energy(sigma->0) = -846.32276804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.4440635E-03 (-0.7261186E-03) number of electron 559.9999874 magnetization augmentation part 41.6842706 magnetization Broyden mixing: rms(total) = 0.12072E-01 rms(broyden)= 0.12059E-01 rms(prec ) = 0.21352E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4933 2.9201 2.5231 1.1399 1.1399 0.9061 0.9121 0.9121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46059.26919692 -Hartree energ DENC = -77941.87040166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96736103 PAW double counting = 82542.98474544 -82146.51487086 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5318.88414458 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.31934680 eV energy without entropy = -846.33094271 energy(sigma->0) = -846.32321210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.3035410E-02 (-0.4582715E-03) number of electron 559.9999874 magnetization augmentation part 41.6893886 magnetization Broyden mixing: rms(total) = 0.13896E-01 rms(broyden)= 0.13890E-01 rms(prec ) = 0.18125E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4989 3.1253 2.5437 1.1248 1.1248 1.1437 1.1437 0.8925 0.8925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46059.26919692 -Hartree energ DENC = -77954.52051848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03707955 PAW double counting = 82432.80040070 -82036.27981936 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5306.35748845 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.32238221 eV energy without entropy = -846.33397812 energy(sigma->0) = -846.32624751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.4113899E-02 (-0.3202194E-03) number of electron 559.9999874 magnetization augmentation part 41.6893491 magnetization Broyden mixing: rms(total) = 0.99451E-02 rms(broyden)= 0.99363E-02 rms(prec ) = 0.12798E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5725 3.4006 2.4734 2.0389 1.1386 1.1386 1.0305 0.9257 1.0032 1.0032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46059.26919692 -Hartree energ DENC = -77962.06377979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06318981 PAW double counting = 82476.92922251 -82080.40547025 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5298.84762221 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.32649611 eV energy without entropy = -846.33809202 energy(sigma->0) = -846.33036141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.4624520E-02 (-0.1174960E-03) number of electron 559.9999874 magnetization augmentation part 41.6868680 magnetization Broyden mixing: rms(total) = 0.35950E-02 rms(broyden)= 0.35888E-02 rms(prec ) = 0.56648E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6952 4.7123 2.7329 2.5030 1.0940 1.0940 1.0666 1.0666 0.9089 0.9089 0.8647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46059.26919692 -Hartree energ DENC = -77970.12656067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09811070 PAW double counting = 82573.04139658 -82176.52678630 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5290.81524476 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.33112063 eV energy without entropy = -846.34271654 energy(sigma->0) = -846.33498593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2573093E-02 (-0.4639097E-04) number of electron 559.9999874 magnetization augmentation part 41.6857211 magnetization Broyden mixing: rms(total) = 0.39134E-02 rms(broyden)= 0.39121E-02 rms(prec ) = 0.46055E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7162 5.3112 2.8283 2.4752 1.0396 1.0396 1.2280 1.0150 1.0150 1.1128 0.9288 0.8850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46059.26919692 -Hartree energ DENC = -77974.91662526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10477647 PAW double counting = 82598.52450000 -82202.01385489 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5286.03045388 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.33369372 eV energy without entropy = -846.34528963 energy(sigma->0) = -846.33755903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.1099039E-02 (-0.2623322E-04) number of electron 559.9999874 magnetization augmentation part 41.6856417 magnetization Broyden mixing: rms(total) = 0.27416E-02 rms(broyden)= 0.27395E-02 rms(prec ) = 0.32047E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6925 5.5948 2.8053 2.4662 1.0157 1.0157 1.1895 1.1895 1.2784 1.0458 1.0458 0.8318 0.8318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46059.26919692 -Hartree energ DENC = -77976.16377467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09976806 PAW double counting = 82583.01583379 -82186.50627724 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5284.77830652 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.33479276 eV energy without entropy = -846.34638867 energy(sigma->0) = -846.33865806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2571 total energy-change (2. order) :-0.6494426E-03 (-0.3520932E-05) number of electron 559.9999874 magnetization augmentation part 41.6860417 magnetization Broyden mixing: rms(total) = 0.14824E-02 rms(broyden)= 0.14821E-02 rms(prec ) = 0.18795E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8430 6.7160 3.1052 2.4908 2.4908 0.9644 0.9644 1.1820 1.1820 1.0262 1.0262 0.8812 0.9650 0.9650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46059.26919692 -Hartree energ DENC = -77976.80043463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09635913 PAW double counting = 82572.18052331 -82175.67099985 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5284.13885399 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.33544220 eV energy without entropy = -846.34703811 energy(sigma->0) = -846.33930751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2706 total energy-change (2. order) :-0.6376021E-03 (-0.4079801E-05) number of electron 559.9999874 magnetization augmentation part 41.6863223 magnetization Broyden mixing: rms(total) = 0.74501E-03 rms(broyden)= 0.74428E-03 rms(prec ) = 0.91184E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8426 7.0778 3.3620 2.5777 2.4768 0.9841 0.9841 1.1850 1.1850 1.0219 1.0219 1.0933 1.0933 0.8665 0.8665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46059.26919692 -Hartree energ DENC = -77977.58633842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09352661 PAW double counting = 82564.44346010 -82167.93491411 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5283.34977781 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.33607981 eV energy without entropy = -846.34767572 energy(sigma->0) = -846.33994511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2751 total energy-change (2. order) :-0.1125587E-03 (-0.3489788E-05) number of electron 559.9999874 magnetization augmentation part 41.6861580 magnetization Broyden mixing: rms(total) = 0.67082E-03 rms(broyden)= 0.66957E-03 rms(prec ) = 0.75647E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8070 7.3322 3.5313 2.7816 2.4807 1.2328 1.2328 0.9797 0.9797 1.1631 1.0936 0.9382 0.9382 0.8945 0.8945 0.6321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46059.26919692 -Hartree energ DENC = -77977.76158056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09566038 PAW double counting = 82566.12883406 -82169.62028101 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5283.17678906 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.33619237 eV energy without entropy = -846.34778828 energy(sigma->0) = -846.34005767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.4772410E-04 (-0.3370491E-06) number of electron 559.9999874 magnetization augmentation part 41.6862433 magnetization Broyden mixing: rms(total) = 0.58966E-03 rms(broyden)= 0.58962E-03 rms(prec ) = 0.63988E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8205 7.4390 3.7486 2.8041 2.4565 1.6886 0.9715 0.9715 1.2060 1.2060 0.9776 0.9776 1.0556 1.0556 0.8607 0.8546 0.8546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46059.26919692 -Hartree energ DENC = -77977.82325555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09597159 PAW double counting = 82565.17825109 -82168.66869596 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5283.11647509 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.33624009 eV energy without entropy = -846.34783600 energy(sigma->0) = -846.34010539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2573238E-04 (-0.2459880E-06) number of electron 559.9999874 magnetization augmentation part 41.6862719 magnetization Broyden mixing: rms(total) = 0.26228E-03 rms(broyden)= 0.26215E-03 rms(prec ) = 0.29691E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8911 7.7956 4.6139 2.9303 2.5030 2.2330 0.9811 0.9811 1.1765 1.1765 1.0375 1.0375 1.0617 1.0446 0.8508 0.8508 0.9373 0.9373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46059.26919692 -Hartree energ DENC = -77977.87153428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09648497 PAW double counting = 82567.47779139 -82170.96755493 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5283.06941680 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.33626582 eV energy without entropy = -846.34786173 energy(sigma->0) = -846.34013112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.9943593E-05 (-0.1621969E-06) number of electron 559.9999874 magnetization augmentation part 41.6862719 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46059.26919692 -Hartree energ DENC = -77977.92664675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09726934 PAW double counting = 82568.16369315 -82171.65316579 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5283.01538954 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.33627577 eV energy without entropy = -846.34787168 energy(sigma->0) = -846.34014107 -------------------------------------------------------------------------------------------------------- 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 -90.3309 2 -90.3132 3 -90.2025 4 -89.9623 5 -90.1023 6 -90.2320 7 -90.4091 8 -90.2051 9 -90.2564 10 -90.2225 11 -89.9359 12 -90.4711 13 -90.2198 14 -90.3573 15 -90.4662 16 -90.2955 17 -91.2200 18 -89.9758 19 -90.4040 20 -90.2037 21 -90.4971 22 -90.2554 23 -90.1875 24 -90.7362 25 -89.9560 26 -90.5869 27 -90.1982 28 -91.2462 29 -90.8316 30 -90.6083 31 -90.7284 32 -75.4495 33 -76.3487 34 -76.1640 35 -76.0337 36 -76.4617 37 -76.1444 38 -76.1563 39 -75.9082 40 -76.0704 41 -76.2562 42 -76.0797 43 -75.7627 44 -76.2115 45 -76.3402 46 -76.2150 47 -76.8044 48 -75.4771 49 -76.0138 50 -76.1161 51 -76.1476 52 -76.4320 53 -76.2271 54 -76.1717 55 -76.2043 56 -76.0590 57 -76.3258 58 -76.0602 59 -76.3670 60 -76.1389 61 -76.0911 62 -76.6185 63 -75.4787 64 -76.5165 65 -76.1460 66 -76.9687 67 -76.5132 68 -76.4401 69 -76.1307 70 -76.6420 71 -76.0816 72 -76.3957 73 -76.0658 74 -76.5699 75 -76.2864 76 -76.7801 77 -76.3016 78 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----------------------------------------------------------------------------------- 1.23144 1.25624 9.04181 0.020672 0.090180 0.055968 3.62532 1.19678 7.19420 -0.071396 -0.051712 -0.081028 2.94056 0.85133 14.25431 -0.029715 -0.007689 0.009860 0.96230 3.86229 3.50492 -0.005616 -0.035208 -0.030205 0.89405 3.71081 10.83523 -0.050864 0.501144 -0.554051 3.40850 3.60253 5.35461 -0.014781 0.018199 -0.088263 3.35119 3.37908 12.57044 0.019242 -0.046933 -0.078936 1.23929 6.13935 8.94711 -0.099823 -0.204213 0.203811 3.68274 6.07182 7.18273 -0.022847 -0.000521 0.029160 3.27355 5.74337 14.50744 0.022889 0.004249 0.015170 1.08982 8.71998 3.43246 -0.000759 -0.011016 -0.047227 0.84398 8.52481 10.85858 0.479905 -0.233129 0.002024 3.48793 8.48349 5.35145 -0.013483 -0.031520 -0.094786 3.36527 8.15991 12.64035 0.034423 -0.017110 -0.039919 6.07189 1.67656 9.05853 0.016281 -0.044859 -0.210614 8.45604 0.95268 7.21879 0.069119 -0.031251 -0.115413 7.92315 1.19661 14.45457 -0.055338 0.008192 0.027943 5.79779 3.58460 3.47826 0.035855 -0.019278 -0.022683 5.83046 4.12716 10.79817 -0.297775 0.844208 -0.239788 8.23616 3.37556 5.37470 0.017725 0.058789 -0.093578 8.15418 3.44329 12.55518 0.039782 0.030521 -0.006963 6.14379 6.60354 9.02142 -0.063321 -0.078656 0.108252 8.51838 5.88055 7.14556 0.054015 0.020806 0.016991 7.99149 6.40771 15.24326 0.049413 0.018477 -0.023169 5.86898 8.46188 3.45629 0.037895 -0.000870 -0.005878 5.73321 9.00119 10.85066 0.318070 -0.654733 0.550462 8.33456 8.27454 5.30321 0.004196 0.004774 -0.118635 8.18681 8.35176 12.75780 0.011866 -0.008227 0.030284 9.40834 3.76998 15.24515 0.054182 0.085080 -0.032624 5.26327 2.10027 15.20801 0.048621 -0.114293 -0.070168 5.61340 4.94725 16.34928 -0.265861 0.012946 -0.538738 0.68013 0.15666 2.41968 -0.010033 -0.017578 0.021016 0.77674 0.28839 10.27115 -0.108827 -0.023434 -0.004106 2.92021 2.35439 6.28671 0.004764 0.005032 0.039204 2.94372 1.82053 12.93708 -0.066160 -0.046952 -0.092710 1.48725 2.62644 2.51923 0.005821 0.039799 0.012706 1.50449 2.70336 9.72062 -0.028998 -0.158362 -0.068211 4.05737 4.77897 6.27447 0.023495 -0.071265 -0.005265 3.49448 4.24565 13.94655 -0.063376 -0.018875 -0.087119 4.51547 3.01862 4.31122 0.028998 -0.022077 0.014243 4.35234 3.66185 11.25916 -0.496737 -0.651080 1.234310 2.15280 4.25210 4.55288 -0.037048 0.019992 0.022217 1.91821 3.96513 12.03393 0.006295 0.004095 -0.007378 2.58763 0.69299 8.34567 0.017766 -0.004700 -0.009993 1.46302 0.70017 14.91928 -0.079762 0.003655 0.004687 0.11914 1.41836 7.87318 -0.029309 0.024480 -0.014656 8.72507 2.25820 15.42823 0.006700 -0.015302 0.039614 0.47749 5.07869 2.56876 -0.005270 -0.016328 0.026323 0.67346 5.14452 10.10211 -0.268638 0.150867 -0.441383 2.98699 7.24018 6.28258 -0.014258 0.046595 -0.004307 3.74535 6.71136 13.26568 0.084563 0.004276 -0.041818 1.59822 7.43957 2.49717 0.003083 0.000806 0.022420 1.38621 7.59228 9.65365 -0.049232 0.125442 0.014673 4.09230 9.67716 6.28416 0.019818 -0.024879 0.026667 3.65466 9.19999 13.85298 0.017038 -0.019292 -0.030518 4.62673 7.89546 4.34654 0.011362 0.003219 0.033943 4.26854 8.48829 11.32903 0.148785 -0.074287 -0.012293 2.25809 9.11915 4.50065 -0.016124 0.025713 0.034232 1.81499 8.39706 12.17051 0.018855 -0.096901 -0.005952 2.68258 5.63446 8.39551 0.057794 0.020419 -0.062536 0.26254 6.26723 7.65904 -0.009055 0.060846 -0.072634 9.00724 5.24269 15.91547 0.018351 0.098978 0.035079 5.41966 9.63397 2.44706 0.011467 -0.016050 0.014660 5.59094 0.79048 10.34187 0.077970 -0.054487 0.245427 7.94797 1.90773 6.00750 -0.025262 0.021762 0.044434 7.64316 1.95718 13.02731 0.014641 0.040459 0.000610 6.32127 2.31611 2.53522 -0.017109 0.023992 0.011198 6.40232 3.17232 9.60885 0.082058 -0.056756 0.190675 8.54868 4.34355 6.64167 -0.012137 -0.086827 -0.029922 8.97719 4.18275 13.72550 0.035639 -0.023765 -0.002302 9.48451 3.21744 4.35364 0.049450 -0.033644 0.004267 9.20524 3.18990 11.41077 1.100843 -0.325895 -1.735567 6.96219 3.95791 4.55639 -0.039375 0.012539 0.018109 6.86451 4.24956 12.05043 0.022492 0.011225 0.011918 7.37668 0.95853 8.42851 -0.087821 0.025591 0.083699 6.50455 0.98178 15.26272 -0.096670 -0.028521 -0.064923 4.93530 1.82047 7.91530 0.074742 0.015721 0.088700 3.82035 1.43219 15.51252 0.033250 0.021363 -0.077446 5.38295 4.77343 2.47535 -0.005345 -0.004065 -0.004562 5.71103 5.65066 10.26152 -0.195104 0.064271 -0.336736 8.03299 6.78748 5.88898 -0.031899 0.038016 0.006586 8.16871 7.00897 13.70841 0.154845 0.018812 0.066711 6.36138 7.17899 2.51733 0.011469 0.019457 0.015195 6.30128 8.10329 9.62575 -0.000987 0.121594 -0.050792 8.65088 9.21306 6.59520 0.011576 -0.022674 0.024460 8.62726 9.54172 13.91464 0.028502 -0.017801 -0.017623 9.58184 8.14126 4.28272 0.058943 -0.027264 0.019886 9.10970 8.08260 11.38462 -0.694249 0.452153 1.656112 7.06457 8.87128 4.48811 -0.053421 0.040770 0.002314 6.74055 8.83678 12.16292 0.013166 0.017107 0.008665 7.54638 6.06967 8.42733 -0.023022 -0.007919 -0.000754 6.55913 5.64557 15.22421 0.259339 -0.177764 -0.334113 5.05150 6.64868 7.82851 0.008520 0.021331 -0.042000 4.18989 5.70625 15.89271 0.163941 -0.012238 0.229188 5.41703 3.34199 16.21547 0.297457 -0.192121 -0.107295 5.27520 2.61930 13.63856 0.019911 -0.169926 0.027741 8.08449 7.59112 16.37714 -0.016204 -0.082747 -0.121896 1.18546 3.56347 15.76198 0.037383 -0.016923 -0.022297 1.77450 6.30248 14.80182 0.013479 0.109691 0.087164 6.34420 5.02505 17.83081 -0.267779 0.402391 -0.053203 4.02301 6.27727 18.42271 -0.315399 0.257488 -0.063670 0.98784 1.10046 2.51593 0.003418 -0.015446 -0.014483 1.92887 2.91052 1.70251 0.007594 -0.015607 -0.006641 0.91756 5.97300 2.56970 0.010267 0.009585 -0.012211 2.02938 7.68826 1.66312 0.000599 -0.016222 0.003498 5.75480 0.82636 2.53414 0.003764 -0.013887 -0.029093 6.69750 2.58163 1.68004 0.000344 -0.011628 0.000509 5.75744 5.69562 2.54052 0.013604 0.016647 -0.012196 6.75099 7.43171 1.66419 0.004561 -0.020096 0.003248 5.99545 2.20886 13.10996 -0.011004 -0.018360 -0.067077 0.78238 0.14041 14.50122 -0.077458 -0.050603 -0.021286 7.49288 8.35839 16.28367 0.050794 -0.049469 0.012260 1.44996 2.62127 15.80310 0.028919 -0.012980 0.007025 1.19258 5.96937 15.50621 0.198950 -0.087631 0.190178 7.30428 5.19468 17.84760 -0.126848 0.153854 -0.076174 4.91118 5.98940 18.72271 -0.302932 0.190838 -0.348062 4.01041 6.32016 17.41770 -0.037105 0.083419 1.400175 ----------------------------------------------------------------------------------- total drift: 0.033309 0.092309 0.058450 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.3362757651 eV energy without entropy= -846.3478716754 energy(sigma->0) = -846.34014107 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.632 0.992 0.509 2.134 4 0.627 0.982 0.503 2.113 5 0.624 0.996 0.529 2.149 6 0.619 0.975 0.509 2.103 7 0.606 0.929 0.475 2.009 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.620 0.965 0.493 2.077 11 0.627 0.983 0.505 2.115 12 0.619 0.979 0.514 2.112 13 0.619 0.975 0.508 2.102 14 0.622 0.980 0.511 2.113 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.953 0.477 2.051 18 0.629 0.982 0.501 2.112 19 0.623 0.987 0.519 2.129 20 0.617 0.981 0.519 2.118 21 0.636 1.032 0.558 2.226 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.944 0.468 2.032 25 0.629 0.982 0.500 2.112 26 0.616 0.966 0.502 2.084 27 0.617 0.981 0.518 2.116 28 0.601 0.900 0.439 1.940 29 0.624 0.960 0.477 2.061 30 0.629 0.982 0.499 2.109 31 0.619 0.952 0.478 2.049 32 1.239 2.972 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.235 2.982 0.006 4.223 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 4.233 39 1.236 3.006 0.006 4.248 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 1.237 3.006 0.006 4.249 44 1.235 2.991 0.006 4.232 45 1.239 2.973 0.010 4.222 46 1.230 3.004 0.005 4.240 47 1.236 2.963 0.006 4.205 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 1.234 2.987 0.006 4.227 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 2.991 0.007 4.239 56 1.235 2.991 0.006 4.231 57 1.233 2.998 0.005 4.236 58 1.234 2.992 0.005 4.231 59 1.233 2.990 0.005 4.227 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.948 0.006 4.195 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 1.243 2.991 0.007 4.241 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.996 0.007 4.244 71 1.230 3.006 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.998 0.006 4.243 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 1.245 2.972 0.008 4.224 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.230 2.973 0.005 4.207 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.239 2.960 0.006 4.204 89 1.233 2.995 0.005 4.233 90 1.229 2.981 0.004 4.215 91 1.231 3.008 0.005 4.244 92 1.240 2.992 0.006 4.239 93 1.231 3.007 0.005 4.242 94 1.234 2.974 0.005 4.213 95 1.233 3.004 0.005 4.242 96 1.246 2.982 0.011 4.238 97 1.244 2.952 0.011 4.206 98 1.246 2.958 0.011 4.215 99 1.240 2.970 0.010 4.219 100 1.242 2.957 0.010 4.209 101 1.246 2.934 0.014 4.193 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.155 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.150 0.006 0.000 0.156 116 0.153 0.006 0.000 0.159 117 0.145 0.006 0.000 0.151 -------------------------------------------------- tot 108.11 239.35 16.12 363.58 total amount of memory used by VASP MPI-rank0 426158. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12092. 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): 989.307 User time (sec): 807.957 System time (sec): 181.350 Elapsed time (sec): 989.996 Maximum memory used (kb): 944524. Average memory used (kb): N/A Minor page faults: 291911 Major page faults: 0 Voluntary context switches: 21645