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 13:13:25 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 0.301 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 0.346 0.536- 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 0.335 0.589 0.619- 39 1.62 99 1.63 51 1.64 94 1.67 11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.64 13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.346 0.837 0.539- 51 1.62 57 1.62 55 1.62 59 1.64 15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.813 0.123 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 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.821 0.658 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 1.71 29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.540 0.215 0.649- 95 1.61 78 1.62 96 1.65 76 1.67 31 0.575 0.508 0.697- 95 1.63 92 1.64 94 1.67 100 1.67 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 0.186 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 0.358 0.435 0.595- 10 1.62 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 0.149 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 0.386 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- 14 1.62 26 1.62 58 0.232 0.936 0.192- 13 1.62 11 1.63 59 0.186 0.861 0.519- 14 1.64 12 1.64 60 0.275 0.578 0.358- 8 1.63 9 1.63 61 0.027 0.643 0.327- 23 1.62 8 1.62 62 0.925 0.538 0.680- 29 1.67 24 1.69 63 0.556 0.989 0.104- 106 1.00 25 1.61 64 0.574 0.081 0.441- 26 1.62 15 1.63 65 0.816 0.196 0.256- 16 1.62 20 1.62 66 0.784 0.201 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 0.922 0.429 0.586- 21 1.61 29 1.63 71 0.973 0.330 0.186- 20 1.62 4 1.62 72 0.945 0.327 0.487- 21 1.57 5 1.63 73 0.714 0.406 0.194- 20 1.62 18 1.63 74 0.705 0.436 0.514- 21 1.60 19 1.63 75 0.757 0.098 0.360- 15 1.62 16 1.62 76 0.667 0.101 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 0.840 0.720 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 1.71 87 0.983 0.835 0.183- 27 1.62 11 1.62 88 0.935 0.829 0.486- 12 1.63 28 1.68 89 0.725 0.910 0.192- 27 1.62 25 1.63 90 0.692 0.907 0.519- 28 1.64 26 1.66 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.674 0.578 0.649- 24 1.62 31 1.64 93 0.518 0.682 0.334- 22 1.62 9 1.62 94 0.429 0.586 0.678- 10 1.67 31 1.67 95 0.558 0.342 0.692- 30 1.61 31 1.63 96 0.541 0.268 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 0.648 0.632- 114 0.97 10 1.63 100 0.648 0.520 0.761- 115 0.98 31 1.67 101 0.412 0.640 0.787- 116 0.96 117 0.98 102 0.101 0.113 0.107- 32 1.00 103 0.198 0.299 0.073- 36 0.97 104 0.094 0.613 0.110- 48 1.00 105 0.208 0.789 0.071- 52 0.97 106 0.591 0.085 0.108- 63 1.00 107 0.687 0.265 0.072- 67 0.97 108 0.591 0.585 0.108- 79 1.00 109 0.693 0.763 0.071- 83 0.97 110 0.615 0.226 0.559- 96 0.98 111 0.080 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 0.125 0.612 0.663- 99 0.97 115 0.748 0.535 0.761- 100 0.98 116 0.503 0.618 0.799- 101 0.96 117 0.410 0.651 0.745- 101 0.98 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 0.301194020 0.087121890 0.608336530 0.098754660 0.396363280 0.149605890 0.091750500 0.380817380 0.462496790 0.349793920 0.369705280 0.228559080 0.343924040 0.346214710 0.536235070 0.127180760 0.630044270 0.381903530 0.377937440 0.623114260 0.306591650 0.335469770 0.589282560 0.618818300 0.111841320 0.894877960 0.146512900 0.086612610 0.874849490 0.463493530 0.357945350 0.870609010 0.228424420 0.345737260 0.837306170 0.539472540 0.623120740 0.172055220 0.386659330 0.867791580 0.097768140 0.308130770 0.813015510 0.123136160 0.617089000 0.594991240 0.367865590 0.148467950 0.598344300 0.423545010 0.460915150 0.845226950 0.346413570 0.229416780 0.836936580 0.353706180 0.535891810 0.630499440 0.677681050 0.385075330 0.874189030 0.603484920 0.305004830 0.820582000 0.657662800 0.650614320 0.602297830 0.868391200 0.147530340 0.588364490 0.923737220 0.463155620 0.855324540 0.849165190 0.226365170 0.840211130 0.857452070 0.544598130 0.965768170 0.387209270 0.650666540 0.539981570 0.214886010 0.648845080 0.574601640 0.507977570 0.696854970 0.069797280 0.016076620 0.103283030 0.079711850 0.029595340 0.438419330 0.299683470 0.241616580 0.268345370 0.301537540 0.186470750 0.551984150 0.152627170 0.269535860 0.107532220 0.154396910 0.277429470 0.414920370 0.416383490 0.490435990 0.267822790 0.358163060 0.435379510 0.594891340 0.463395240 0.309782700 0.184022700 0.446654460 0.375793310 0.480591990 0.220928500 0.436366630 0.194337700 0.196878090 0.406985470 0.513599490 0.265553040 0.071117070 0.356231120 0.149489530 0.071812390 0.636809110 0.012226590 0.145558030 0.336063180 0.895458120 0.231802570 0.658706800 0.049001660 0.521195200 0.109646240 0.069113070 0.527951150 0.431203830 0.306536350 0.743015770 0.268168910 0.385639290 0.688998520 0.566165270 0.164015340 0.763477170 0.106590760 0.142258330 0.779149460 0.412061900 0.419967880 0.993107300 0.268236470 0.375237740 0.944164600 0.591223200 0.474812960 0.810262580 0.185530300 0.438054170 0.871101010 0.483574700 0.231734160 0.935842340 0.192108360 0.186469870 0.860534630 0.519451750 0.275296870 0.578229810 0.358358600 0.026943220 0.643167600 0.326922520 0.924764350 0.538262510 0.679564710 0.556186430 0.988675300 0.104451720 0.573763750 0.081122520 0.441438260 0.815651800 0.195778470 0.256427260 0.784358550 0.201222350 0.556103530 0.648713400 0.237688230 0.108214840 0.657030600 0.325555300 0.410149520 0.877298620 0.445752450 0.283496540 0.921757130 0.429102310 0.585814300 0.973337730 0.330186080 0.185833320 0.944677150 0.327359510 0.487063690 0.714486690 0.406175750 0.194487420 0.704511010 0.436219470 0.514342060 0.757023620 0.098367930 0.359767150 0.667304420 0.100701910 0.651421370 0.506479600 0.186823210 0.337860890 0.391669040 0.146949930 0.661972200 0.552418840 0.489868350 0.105659010 0.586087660 0.579892960 0.438008160 0.824376510 0.696557110 0.251368310 0.839825380 0.719583210 0.585181100 0.652829290 0.736735910 0.107450990 0.646662320 0.831590890 0.410870700 0.887787000 0.945480190 0.281512970 0.885041080 0.979215830 0.594043040 0.983325480 0.835488210 0.182805940 0.934873140 0.829467640 0.485947470 0.724993590 0.910405040 0.191573100 0.691662130 0.906952930 0.519141620 0.774439330 0.622893030 0.359716800 0.674293840 0.577781820 0.648773170 0.518404930 0.682313640 0.334156250 0.429336840 0.586354570 0.678220720 0.558092650 0.341965090 0.691925860 0.541187070 0.267879150 0.581881210 0.829997740 0.778915510 0.698927360 0.121812610 0.365665990 0.672725110 0.182397490 0.648101200 0.632428410 0.648423700 0.520463290 0.760903280 0.411957930 0.640173790 0.787102060 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 0.615323260 0.226233170 0.559299090 0.079760740 0.014098730 0.618922560 0.769274240 0.857594680 0.695096480 0.148953560 0.269036200 0.674549420 0.124518220 0.611714200 0.662757920 0.747685430 0.534767200 0.761173330 0.503408370 0.618059620 0.799432480 0.409542020 0.650625120 0.745496510 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 0.30119402 0.08712189 0.60833653 0.09875466 0.39636328 0.14960589 0.09175050 0.38081738 0.46249679 0.34979392 0.36970528 0.22855908 0.34392404 0.34621471 0.53623507 0.12718076 0.63004427 0.38190353 0.37793744 0.62311426 0.30659165 0.33546977 0.58928256 0.61881830 0.11184132 0.89487796 0.14651290 0.08661261 0.87484949 0.46349353 0.35794535 0.87060901 0.22842442 0.34573726 0.83730617 0.53947254 0.62312074 0.17205522 0.38665933 0.86779158 0.09776814 0.30813077 0.81301551 0.12313616 0.61708900 0.59499124 0.36786559 0.14846795 0.59834430 0.42354501 0.46091515 0.84522695 0.34641357 0.22941678 0.83693658 0.35370618 0.53589181 0.63049944 0.67768105 0.38507533 0.87418903 0.60348492 0.30500483 0.82058200 0.65766280 0.65061432 0.60229783 0.86839120 0.14753034 0.58836449 0.92373722 0.46315562 0.85532454 0.84916519 0.22636517 0.84021113 0.85745207 0.54459813 0.96576817 0.38720927 0.65066654 0.53998157 0.21488601 0.64884508 0.57460164 0.50797757 0.69685497 0.06979728 0.01607662 0.10328303 0.07971185 0.02959534 0.43841933 0.29968347 0.24161658 0.26834537 0.30153754 0.18647075 0.55198415 0.15262717 0.26953586 0.10753222 0.15439691 0.27742947 0.41492037 0.41638349 0.49043599 0.26782279 0.35816306 0.43537951 0.59489134 0.46339524 0.30978270 0.18402270 0.44665446 0.37579331 0.48059199 0.22092850 0.43636663 0.19433770 0.19687809 0.40698547 0.51359949 0.26555304 0.07111707 0.35623112 0.14948953 0.07181239 0.63680911 0.01222659 0.14555803 0.33606318 0.89545812 0.23180257 0.65870680 0.04900166 0.52119520 0.10964624 0.06911307 0.52795115 0.43120383 0.30653635 0.74301577 0.26816891 0.38563929 0.68899852 0.56616527 0.16401534 0.76347717 0.10659076 0.14225833 0.77914946 0.41206190 0.41996788 0.99310730 0.26823647 0.37523774 0.94416460 0.59122320 0.47481296 0.81026258 0.18553030 0.43805417 0.87110101 0.48357470 0.23173416 0.93584234 0.19210836 0.18646987 0.86053463 0.51945175 0.27529687 0.57822981 0.35835860 0.02694322 0.64316760 0.32692252 0.92476435 0.53826251 0.67956471 0.55618643 0.98867530 0.10445172 0.57376375 0.08112252 0.44143826 0.81565180 0.19577847 0.25642726 0.78435855 0.20122235 0.55610353 0.64871340 0.23768823 0.10821484 0.65703060 0.32555530 0.41014952 0.87729862 0.44575245 0.28349654 0.92175713 0.42910231 0.58581430 0.97333773 0.33018608 0.18583332 0.94467715 0.32735951 0.48706369 0.71448669 0.40617575 0.19448742 0.70451101 0.43621947 0.51434206 0.75702362 0.09836793 0.35976715 0.66730442 0.10070191 0.65142137 0.50647960 0.18682321 0.33786089 0.39166904 0.14694993 0.66197220 0.55241884 0.48986835 0.10565901 0.58608766 0.57989296 0.43800816 0.82437651 0.69655711 0.25136831 0.83982538 0.71958321 0.58518110 0.65282929 0.73673591 0.10745099 0.64666232 0.83159089 0.41087070 0.88778700 0.94548019 0.28151297 0.88504108 0.97921583 0.59404304 0.98332548 0.83548821 0.18280594 0.93487314 0.82946764 0.48594747 0.72499359 0.91040504 0.19157310 0.69166213 0.90695293 0.51914162 0.77443933 0.62289303 0.35971680 0.67429384 0.57778182 0.64877317 0.51840493 0.68231364 0.33415625 0.42933684 0.58635457 0.67822072 0.55809265 0.34196509 0.69192586 0.54118707 0.26787915 0.58188121 0.82999774 0.77891551 0.69892736 0.12181261 0.36566599 0.67272511 0.18239749 0.64810120 0.63242841 0.64842370 0.52046329 0.76090328 0.41195793 0.64017379 0.78710206 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 0.61532326 0.22623317 0.55929909 0.07976074 0.01409873 0.61892256 0.76927424 0.85759468 0.69509648 0.14895356 0.26903620 0.67454942 0.12451822 0.61171420 0.66275792 0.74768543 0.53476720 0.76117333 0.50340837 0.61805962 0.79943248 0.40954202 0.65062512 0.74549651 position of ions in cartesian coordinates (Angst): 1.23144282 1.25623588 9.04180533 3.62532164 1.19678140 7.19419868 2.93493091 0.84894358 14.25191356 0.96229701 3.86229064 3.50491892 0.89404623 3.71080641 10.83522680 3.40850389 3.60252655 5.35460899 3.35130590 3.37362692 12.56274362 1.23929002 6.13935298 8.94711369 3.68274336 6.07182475 7.18273107 3.26892479 5.74215784 14.49747711 1.08981761 8.71997720 3.43245734 0.84398099 8.52481338 10.85857810 3.48793403 8.48349279 5.35145422 3.36897450 8.15897926 12.63859004 6.07188789 1.67656112 9.05853105 8.45603885 0.95268404 7.21878908 7.92228329 1.19987815 14.45696362 5.79778504 3.58460003 3.47825962 5.83045833 4.12715811 10.79817264 8.23616187 3.37556468 5.37470291 8.15537786 3.44662620 12.55470184 6.14378830 6.60354101 9.02142161 8.51837765 5.88055018 7.14555556 7.99601359 6.40847678 15.24238409 5.86898279 8.46188174 3.45629360 5.73321187 9.00119107 10.85066166 8.33455602 8.27453734 5.30321077 8.18728612 8.35528735 12.75867072 9.41075409 3.77309103 15.24360749 5.26175321 2.09391804 15.20093490 5.59910225 4.94989599 16.32569524 0.68012703 0.15665573 2.41968178 0.77673777 0.28838646 10.27114777 2.92021163 2.35438927 6.28670946 2.93827828 1.81703066 12.93170803 1.48724799 2.62644367 2.51923044 1.50449290 2.70336153 9.72062165 4.05737397 4.77896523 6.27446662 3.49005547 4.24247727 13.93692395 4.51547151 3.01862176 4.31122493 4.35234399 3.66185027 11.25915535 2.15279800 4.25209608 4.55288145 1.91844311 3.96579666 12.03244450 2.58763380 0.69298749 8.34566869 1.45667382 0.69976291 14.91896005 0.11913981 1.41836402 7.87318064 8.72563047 2.25875842 15.43197212 0.47748786 5.07869281 2.56875702 0.67345987 5.14452495 10.10210534 2.98698829 7.24018343 6.28257541 3.75779265 6.71382206 13.26393877 1.59821796 7.43956586 2.49717422 1.38621069 7.59228167 9.65365433 4.09230141 9.67715533 6.28415818 3.65643661 9.20024200 13.85098794 4.62672942 7.89545786 4.34654450 4.26854001 8.48828699 11.32903333 2.25809181 9.11914723 4.50065318 1.81702208 8.38532481 12.16954937 2.68258080 5.63445630 8.39551061 0.26254336 6.26723091 7.65903618 9.01119975 5.24500214 15.92062457 5.41965855 9.63396850 2.44706147 5.59093758 0.79048379 10.34187430 7.94797215 1.90772806 6.00749579 7.64304071 1.96077497 13.02821555 6.32127096 2.31611017 2.53522264 6.40231642 3.17231502 9.60885171 8.54867849 4.34355451 6.64166622 8.98189644 4.18131022 13.72426996 9.48451431 3.21743882 4.35364355 9.20523645 3.18989582 11.41077227 6.96218694 3.95790648 4.55638904 6.86498072 4.25066211 12.04984119 7.37668040 0.95852859 8.42850966 6.50242781 0.98127164 15.26129140 4.93529930 1.82046514 7.91529682 3.81654846 1.43192714 15.50847287 5.38294595 4.77343396 2.47534548 5.71102571 5.65066257 10.26151501 8.03298851 6.78747538 5.88897633 8.18352725 7.01184906 13.70943555 6.36137751 7.17899046 2.51732741 6.30128458 8.10328774 9.62574728 8.65088062 9.21306153 6.59519578 8.62412350 9.54179240 13.91705025 9.58183814 8.14126447 4.28271906 9.10970304 8.08259811 11.38462182 7.06456954 8.87127804 4.48811328 6.73977713 8.83763957 12.16228375 7.54638465 6.06966901 8.42733008 6.57053495 5.63009094 15.19925022 5.05150353 6.64868245 7.82850569 4.18359556 5.71362656 15.88913800 5.43823337 3.33221727 16.21021763 5.27349999 2.61030016 13.63212679 8.08776358 7.59000198 16.37424653 1.18698105 3.56316642 15.76038861 1.77733951 6.31530549 14.81633041 6.31844803 5.07156085 17.82619855 4.01424990 6.23805827 18.43997519 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 5.99590675 2.20448840 13.10308010 0.77721417 0.13738254 14.49991968 7.49605436 8.35667699 16.28449790 1.45145115 2.62157482 15.80312796 1.21334538 5.96073891 15.52688047 7.28568609 5.21094272 17.83252520 4.90537225 6.02257072 18.72884832 3.99070850 6.33989937 17.46525368 -------------------------------------------------------------------------------------------------------- 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) : 0.4237958E+04 (-0.2386793E+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 = 46094.05562631 -Hartree energ DENC = -76196.79317866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.26287188 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01496199 eigenvalues EBANDS = -1932.64218490 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4237.95801302 eV energy without entropy = 4237.94305103 energy(sigma->0) = 4237.95302569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4666583E+04 (-0.4570374E+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 = 46094.05562631 -Hartree energ DENC = -76196.79317866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.26287188 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01931888 eigenvalues EBANDS = -6599.22978486 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.62523004 eV energy without entropy = -428.64454892 energy(sigma->0) = -428.63166967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5141162E+03 (-0.5118735E+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 = 46094.05562631 -Hartree energ DENC = -76196.79317866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.26287188 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01483709 eigenvalues EBANDS = -7113.34154140 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.74146837 eV energy without entropy = -942.75630546 energy(sigma->0) = -942.74641407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1231748E+02 (-0.1227088E+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 = 46094.05562631 -Hartree energ DENC = -76196.79317866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.26287188 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01458746 eigenvalues EBANDS = -7125.65876995 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.05894656 eV energy without entropy = -955.07353402 energy(sigma->0) = -955.06380905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4054271E+00 (-0.4048586E+00) number of electron 559.9999781 magnetization augmentation part 51.9035536 magnetization Broyden mixing: rms(total) = 0.81272E+01 rms(broyden)= 0.81216E+01 rms(prec ) = 0.84389E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.05562631 -Hartree energ DENC = -76196.79317866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.26287188 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01448849 eigenvalues EBANDS = -7126.06409810 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.46437368 eV energy without entropy = -955.47886217 energy(sigma->0) = -955.46920318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1081880E+03 (-0.4706801E+02) number of electron 559.9999821 magnetization augmentation part 42.2611154 magnetization Broyden mixing: rms(total) = 0.37643E+01 rms(broyden)= 0.37620E+01 rms(prec ) = 0.37970E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1350 1.1350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.05562631 -Hartree energ DENC = -77499.86515443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.20563968 PAW double counting = 45916.35661439 -45519.74404166 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5775.01383957 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.27638841 eV energy without entropy = -847.28798428 energy(sigma->0) = -847.28025370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4655487E+00 (-0.1447404E+01) number of electron 559.9999824 magnetization augmentation part 41.5785415 magnetization Broyden mixing: rms(total) = 0.14610E+01 rms(broyden)= 0.14608E+01 rms(prec ) = 0.14889E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2778 1.2778 1.2778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.05562631 -Hartree energ DENC = -77706.94507739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.36813237 PAW double counting = 65595.62702156 -65198.70028507 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5578.94502435 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.81083969 eV energy without entropy = -846.82243558 energy(sigma->0) = -846.81470498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3306911E+00 (-0.9667201E-01) number of electron 559.9999823 magnetization augmentation part 41.7918692 magnetization Broyden mixing: rms(total) = 0.59451E+00 rms(broyden)= 0.59449E+00 rms(prec ) = 0.61175E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5569 1.0860 1.0860 2.4986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.05562631 -Hartree energ DENC = -77802.29445628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.30668943 PAW double counting = 75605.94990380 -75209.08362008 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5487.14305866 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48014859 eV energy without entropy = -846.49174448 energy(sigma->0) = -846.48401389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4596365E-01 (-0.4085814E-01) number of electron 559.9999824 magnetization augmentation part 41.7164375 magnetization Broyden mixing: rms(total) = 0.85466E-01 rms(broyden)= 0.85421E-01 rms(prec ) = 0.96102E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5017 2.5204 1.0379 1.0379 1.4108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.05562631 -Hartree energ DENC = -77925.31179332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.21034510 PAW double counting = 83457.23583666 -83060.94793369 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5369.40503290 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43418494 eV energy without entropy = -846.44578084 energy(sigma->0) = -846.43805024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5890314E-02 (-0.7438161E-02) number of electron 559.9999824 magnetization augmentation part 41.6730435 magnetization Broyden mixing: rms(total) = 0.60117E-01 rms(broyden)= 0.60087E-01 rms(prec ) = 0.68273E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3796 2.5532 1.6546 1.0265 1.0265 0.6371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.05562631 -Hartree energ DENC = -77948.42046398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76782136 PAW double counting = 83029.50786030 -82633.18261506 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5346.89707107 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44007525 eV energy without entropy = -846.45167115 energy(sigma->0) = -846.44394055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.6528624E-03 (-0.6537753E-03) number of electron 559.9999824 magnetization augmentation part 41.6866577 magnetization Broyden mixing: rms(total) = 0.34765E-01 rms(broyden)= 0.34762E-01 rms(prec ) = 0.43550E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4689 2.5082 2.2096 1.0339 1.0339 1.0139 1.0139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.05562631 -Hartree energ DENC = -77958.62023589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86690401 PAW double counting = 82825.39421946 -82428.99000441 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5336.87469877 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43942239 eV energy without entropy = -846.45101829 energy(sigma->0) = -846.44328769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.5260389E-03 (-0.7256025E-03) number of electron 559.9999824 magnetization augmentation part 41.6870931 magnetization Broyden mixing: rms(total) = 0.12073E-01 rms(broyden)= 0.12060E-01 rms(prec ) = 0.21261E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4929 2.9177 2.5224 1.1396 1.1396 0.8954 0.9178 0.9178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.05562631 -Hartree energ DENC = -77975.46873063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00816334 PAW double counting = 82501.41935272 -82104.94947085 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5320.23365621 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43994843 eV energy without entropy = -846.45154433 energy(sigma->0) = -846.44381373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) :-0.3059297E-02 (-0.4406018E-03) number of electron 559.9999824 magnetization augmentation part 41.6922291 magnetization Broyden mixing: rms(total) = 0.13770E-01 rms(broyden)= 0.13764E-01 rms(prec ) = 0.18012E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4985 3.1117 2.5432 1.1362 1.1362 1.1386 1.1386 0.8919 0.8919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.05562631 -Hartree energ DENC = -77987.96443075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.07792708 PAW double counting = 82393.96728701 -81997.44722358 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5307.86096069 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44300772 eV energy without entropy = -846.45460363 energy(sigma->0) = -846.44687302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.4111116E-02 (-0.3132963E-03) number of electron 559.9999824 magnetization augmentation part 41.6922041 magnetization Broyden mixing: rms(total) = 0.97610E-02 rms(broyden)= 0.97523E-02 rms(prec ) = 0.12650E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5754 3.4361 2.4718 2.0656 1.1262 1.1262 1.0221 0.9215 1.0043 1.0043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.05562631 -Hartree energ DENC = -77995.45239306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10389909 PAW double counting = 82439.09556242 -82042.57187291 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5300.40670757 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44711884 eV energy without entropy = -846.45871474 energy(sigma->0) = -846.45098414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.4629297E-02 (-0.1136055E-03) number of electron 559.9999824 magnetization augmentation part 41.6899526 magnetization Broyden mixing: rms(total) = 0.34568E-02 rms(broyden)= 0.34509E-02 rms(prec ) = 0.55517E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7007 4.7559 2.7501 2.5005 1.0844 1.0844 1.0720 1.0720 0.8988 0.8988 0.8900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.05562631 -Hartree energ DENC = -78003.58002376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13847396 PAW double counting = 82532.21392555 -82135.69828416 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5292.31023294 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45174814 eV energy without entropy = -846.46334404 energy(sigma->0) = -846.45561344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2587331E-02 (-0.4790670E-04) number of electron 559.9999824 magnetization augmentation part 41.6886420 magnetization Broyden mixing: rms(total) = 0.37708E-02 rms(broyden)= 0.37694E-02 rms(prec ) = 0.44616E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7154 5.3299 2.8187 2.4737 1.0320 1.0320 1.2203 1.0197 1.0197 1.1074 0.9080 0.9080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.05562631 -Hartree energ DENC = -78008.36470262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14534883 PAW double counting = 82559.19825144 -82162.68711343 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5287.53051289 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45433547 eV energy without entropy = -846.46593137 energy(sigma->0) = -846.45820077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.1101119E-02 (-0.2329283E-04) number of electron 559.9999824 magnetization augmentation part 41.6885817 magnetization Broyden mixing: rms(total) = 0.26000E-02 rms(broyden)= 0.25981E-02 rms(prec ) = 0.30680E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6973 5.6009 2.7923 2.4637 1.2322 1.2322 1.0070 1.0070 1.2538 1.0472 1.0472 0.8417 0.8417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.05562631 -Hartree energ DENC = -78009.60550934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14052562 PAW double counting = 82542.12585827 -82145.61550783 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5286.28519651 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45543659 eV energy without entropy = -846.46703249 energy(sigma->0) = -846.45930189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2454 total energy-change (2. order) :-0.6510137E-03 (-0.3132628E-05) number of electron 559.9999824 magnetization augmentation part 41.6889526 magnetization Broyden mixing: rms(total) = 0.13884E-02 rms(broyden)= 0.13881E-02 rms(prec ) = 0.17908E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8517 6.7740 3.1224 2.4959 2.4959 0.9712 0.9712 1.1947 1.1947 1.0316 1.0316 0.9514 0.9514 0.8867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.05562631 -Hartree energ DENC = -78010.22720879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13687000 PAW double counting = 82531.62811048 -82135.11779574 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5285.66045676 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45608760 eV energy without entropy = -846.46768350 energy(sigma->0) = -846.45995290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.6183395E-03 (-0.4212559E-05) number of electron 559.9999824 magnetization augmentation part 41.6892728 magnetization Broyden mixing: rms(total) = 0.71663E-03 rms(broyden)= 0.71585E-03 rms(prec ) = 0.88050E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8437 7.0593 3.3681 2.5773 2.4696 0.9853 0.9853 1.1963 1.1963 1.0272 1.0272 1.0918 1.0918 0.8679 0.8679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.05562631 -Hartree energ DENC = -78011.00969431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13395919 PAW double counting = 82525.00019091 -82128.49081796 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5284.87473698 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45670594 eV energy without entropy = -846.46830184 energy(sigma->0) = -846.46057124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2706 total energy-change (2. order) :-0.1058251E-03 (-0.3211807E-05) number of electron 559.9999824 magnetization augmentation part 41.6890268 magnetization Broyden mixing: rms(total) = 0.63547E-03 rms(broyden)= 0.63431E-03 rms(prec ) = 0.72121E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8130 7.3131 3.5441 2.7874 2.4761 1.2575 1.2575 0.9826 0.9826 1.2115 0.9205 0.9205 1.0113 1.0113 0.8468 0.6723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.05562631 -Hartree energ DENC = -78011.17343326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13653580 PAW double counting = 82526.72058132 -82130.21142814 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5284.71346069 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45681176 eV energy without entropy = -846.46840767 energy(sigma->0) = -846.46067707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.4729386E-04 (-0.3297471E-06) number of electron 559.9999824 magnetization augmentation part 41.6891308 magnetization Broyden mixing: rms(total) = 0.55572E-03 rms(broyden)= 0.55568E-03 rms(prec ) = 0.60585E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8246 7.4313 3.7655 2.8080 2.4544 1.7098 0.9690 0.9690 1.2344 1.2344 0.9588 0.9588 1.0581 1.0581 0.8563 0.8640 0.8640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.05562631 -Hartree energ DENC = -78011.23624868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13674245 PAW double counting = 82525.74805535 -82129.23787397 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5284.65192741 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45685906 eV energy without entropy = -846.46845496 energy(sigma->0) = -846.46072436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2462648E-04 (-0.2184946E-06) number of electron 559.9999824 magnetization augmentation part 41.6891677 magnetization Broyden mixing: rms(total) = 0.25383E-03 rms(broyden)= 0.25372E-03 rms(prec ) = 0.28873E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8974 7.8042 4.6331 2.9320 2.5007 2.2496 0.9841 0.9841 1.1648 1.1648 1.1267 1.0534 1.0534 0.9887 0.8481 0.8481 0.9597 0.9597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.05562631 -Hartree energ DENC = -78011.28820015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13724631 PAW double counting = 82527.86116052 -82131.35034472 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5284.60113885 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45688369 eV energy without entropy = -846.46847959 energy(sigma->0) = -846.46074899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.9312156E-05 (-0.1577833E-06) number of electron 559.9999824 magnetization augmentation part 41.6891677 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.05562631 -Hartree energ DENC = -78011.34545937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13801202 PAW double counting = 82528.46358977 -82131.95252016 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5284.54490847 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45689300 eV energy without entropy = -846.46848890 energy(sigma->0) = -846.46075830 -------------------------------------------------------------------------------------------------------- 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 -90.3407 2 -90.3199 3 -90.2233 4 -89.9641 5 -90.1056 6 -90.2359 7 -90.4176 8 -90.2076 9 -90.2614 10 -90.2475 11 -89.9379 12 -90.4765 13 -90.2237 14 -90.3555 15 -90.4755 16 -90.3017 17 -91.2152 18 -89.9777 19 -90.4227 20 -90.2074 21 -90.5003 22 -90.2627 23 -90.1918 24 -90.7088 25 -89.9582 26 -90.5944 27 -90.2018 28 -91.2389 29 -90.8243 30 -90.5939 31 -90.7030 32 -75.4509 33 -76.3624 34 -76.1693 35 -76.0431 36 -76.4625 37 -76.1541 38 -76.1609 39 -75.9381 40 -76.0733 41 -76.2920 42 -76.0826 43 -75.7713 44 -76.2197 45 -76.3516 46 -76.2228 47 -76.7822 48 -75.4780 49 -76.0168 50 -76.1204 51 -76.1682 52 -76.4331 53 -76.2247 54 -76.1769 55 -76.2132 56 -76.0620 57 -76.3417 58 -76.0632 59 -76.3668 60 -76.1440 61 -76.0944 62 -76.5820 63 -75.4803 64 -76.5266 65 -76.1510 66 -76.9611 67 -76.5141 68 -76.4519 69 -76.1350 70 -76.6527 71 -76.0844 72 -76.4026 73 -76.0687 74 -76.5805 75 -76.2939 76 -76.7777 77 -76.3099 78 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----------------------------------------------------------------------------------- 1.23144 1.25624 9.04181 0.022210 0.092442 0.048462 3.62532 1.19678 7.19420 -0.071906 -0.052424 -0.086407 2.93493 0.84894 14.25191 -0.031755 0.002735 -0.009057 0.96230 3.86229 3.50492 -0.005571 -0.034959 -0.033673 0.89405 3.71081 10.83523 -0.078925 0.505925 -0.584371 3.40850 3.60253 5.35461 -0.014794 0.019147 -0.091971 3.35131 3.37363 12.56274 -0.047928 -0.062867 -0.003316 1.23929 6.13935 8.94711 -0.102395 -0.195546 0.208087 3.68274 6.07182 7.18273 -0.024513 -0.000286 0.026975 3.26892 5.74216 14.49748 0.091520 0.061724 0.109600 1.08982 8.71998 3.43246 -0.000786 -0.011159 -0.050090 0.84398 8.52481 10.85858 0.492028 -0.276711 0.026928 3.48793 8.48349 5.35145 -0.013918 -0.032411 -0.097821 3.36897 8.15898 12.63859 -0.024927 0.002942 -0.009800 6.07189 1.67656 9.05853 0.018751 -0.049290 -0.216193 8.45604 0.95268 7.21879 0.068281 -0.032684 -0.119806 7.92228 1.19988 14.45696 -0.031626 -0.000430 -0.005020 5.79779 3.58460 3.47826 0.036098 -0.018945 -0.026242 5.83046 4.12716 10.79817 -0.271471 0.856922 -0.252150 8.23616 3.37556 5.37470 0.018005 0.060048 -0.096731 8.15538 3.44663 12.55470 0.008535 -0.017613 0.018280 6.14379 6.60354 9.02142 -0.060674 -0.076370 0.103666 8.51838 5.88055 7.14556 0.056385 0.021401 0.015563 7.99601 6.40848 15.24238 0.029373 -0.102048 -0.092953 5.86898 8.46188 3.45629 0.038185 -0.001114 -0.008622 5.73321 9.00119 10.85066 0.320361 -0.652182 0.530991 8.33456 8.27454 5.30321 0.004388 0.004278 -0.121381 8.18729 8.35529 12.75867 0.027659 -0.077390 0.028603 9.41075 3.77309 15.24361 -0.015030 0.046827 0.078312 5.26175 2.09392 15.20093 0.058923 -0.049984 -0.005982 5.59910 4.94990 16.32570 0.145092 -0.027517 -0.180753 0.68013 0.15666 2.41968 -0.009852 -0.017965 0.022192 0.77674 0.28839 10.27115 -0.098911 -0.028267 0.013856 2.92021 2.35439 6.28671 0.005013 0.003691 0.041611 2.93828 1.81703 12.93171 -0.066575 -0.070664 -0.070585 1.48725 2.62644 2.51923 0.005786 0.040102 0.014097 1.50449 2.70336 9.72062 -0.026432 -0.163163 -0.069790 4.05737 4.77897 6.27447 0.023927 -0.070968 -0.003808 3.49006 4.24248 13.93692 -0.040458 0.096987 0.040285 4.51547 3.01862 4.31122 0.028180 -0.022274 0.016190 4.35234 3.66185 11.25916 -0.446936 -0.651966 1.146337 2.15280 4.25210 4.55288 -0.035961 0.019757 0.024114 1.91844 3.96580 12.03244 0.008893 -0.004116 -0.019976 2.58763 0.69299 8.34567 0.016980 -0.004327 -0.007101 1.45667 0.69976 14.91896 -0.046933 -0.032426 -0.047801 0.11914 1.41836 7.87318 -0.027330 0.024075 -0.010810 8.72563 2.25876 15.43197 0.015511 0.033237 0.003672 0.47749 5.07869 2.56876 -0.005049 -0.016613 0.027842 0.67346 5.14452 10.10211 -0.270993 0.150304 -0.445007 2.98699 7.24018 6.28258 -0.013751 0.046257 -0.003151 3.75779 6.71382 13.26394 -0.004358 -0.094426 0.009947 1.59822 7.43957 2.49717 0.003111 0.001381 0.023563 1.38621 7.59228 9.65365 -0.052042 0.123899 -0.003390 4.09230 9.67716 6.28416 0.020048 -0.023281 0.028964 3.65644 9.20024 13.85099 -0.025688 0.003796 -0.019430 4.62673 7.89546 4.34654 0.010772 0.003359 0.035472 4.26854 8.48829 11.32903 0.205454 -0.044985 -0.093262 2.25809 9.11915 4.50065 -0.015119 0.025846 0.035971 1.81702 8.38532 12.16955 -0.006658 -0.052339 -0.018708 2.68258 5.63446 8.39551 0.059963 0.018822 -0.062412 0.26254 6.26723 7.65904 -0.010251 0.059633 -0.074141 9.01120 5.24500 15.92062 0.030103 0.038172 -0.033996 5.41966 9.63397 2.44706 0.011543 -0.016417 0.015712 5.59094 0.79048 10.34187 0.074240 -0.050341 0.244556 7.94797 1.90773 6.00750 -0.025008 0.020672 0.046598 7.64304 1.96077 13.02822 0.032409 0.023994 0.029685 6.32127 2.31611 2.53522 -0.017194 0.024224 0.012517 6.40232 3.17232 9.60885 0.077973 -0.054991 0.196162 8.54868 4.34355 6.64167 -0.012386 -0.087043 -0.028802 8.98190 4.18131 13.72427 0.046409 0.022224 -0.004068 9.48451 3.21744 4.35364 0.048660 -0.034008 0.006047 9.20524 3.18990 11.41077 1.116868 -0.325672 -1.761649 6.96219 3.95791 4.55639 -0.038545 0.012333 0.019859 6.86498 4.25066 12.04984 0.005290 0.021826 0.007527 7.37668 0.95853 8.42851 -0.089357 0.026745 0.086036 6.50243 0.98127 15.26129 -0.035545 -0.108847 -0.080033 4.93530 1.82047 7.91530 0.075780 0.016652 0.091539 3.81655 1.43193 15.50847 0.027997 0.040226 -0.076003 5.38295 4.77343 2.47535 -0.005175 -0.004357 -0.002993 5.71103 5.65066 10.26152 -0.202653 0.057541 -0.334044 8.03299 6.78748 5.88898 -0.032077 0.037735 0.007702 8.18353 7.01185 13.70944 0.120845 0.034927 0.034061 6.36138 7.17899 2.51733 0.011402 0.020099 0.016291 6.30128 8.10329 9.62575 -0.003958 0.121271 -0.050389 8.65088 9.21306 6.59520 0.011716 -0.021067 0.026466 8.62412 9.54179 13.91705 0.030408 0.058856 -0.008912 9.58184 8.14126 4.28272 0.058311 -0.027250 0.021391 9.10970 8.08260 11.38462 -0.694651 0.486109 1.652228 7.06457 8.87128 4.48811 -0.052727 0.040889 0.003816 6.73978 8.83764 12.16228 0.045108 0.005819 0.039297 7.54638 6.06967 8.42733 -0.025333 -0.008134 0.001262 6.57053 5.63009 15.19925 0.071892 -0.207964 -0.161973 5.05150 6.64868 7.82851 0.009436 0.021252 -0.040252 4.18360 5.71363 15.88914 0.132120 -0.063312 0.079037 5.43823 3.33222 16.21022 0.237315 0.070074 -0.089495 5.27350 2.61030 13.63213 -0.042831 -0.143180 -0.016947 8.08776 7.59000 16.37425 -0.040278 -0.061617 -0.064616 1.18698 3.56317 15.76039 0.062269 0.013017 -0.027000 1.77734 6.31531 14.81633 0.052041 0.011089 0.046149 6.31845 5.07156 17.82620 -0.269731 0.340502 -0.399772 4.01425 6.23806 18.43998 -1.265271 0.425426 0.591030 0.98784 1.10046 2.51593 0.003531 -0.015125 -0.014732 1.92887 2.91052 1.70251 0.007651 -0.015483 -0.007239 0.91756 5.97300 2.56970 0.010317 0.009494 -0.012506 2.02938 7.68826 1.66312 0.000603 -0.016397 0.003197 5.75480 0.82636 2.53414 0.003924 -0.013513 -0.029312 6.69750 2.58163 1.68004 0.000399 -0.011475 -0.000051 5.75744 5.69562 2.54052 0.013651 0.016500 -0.012496 6.75099 7.43171 1.66419 0.004720 -0.020292 0.002949 5.99591 2.20449 13.10308 0.003313 -0.020056 -0.061921 0.77721 0.13738 14.49992 -0.056551 -0.024950 0.002959 7.49605 8.35668 16.28450 0.034388 -0.022508 0.007652 1.45145 2.62157 15.80313 0.029049 -0.027513 0.007705 1.21335 5.96074 15.52688 0.192394 -0.043662 0.134137 7.28569 5.21094 17.83253 -0.197357 0.103170 -0.088021 4.90537 6.02257 18.72885 0.540102 -0.038558 -0.118307 3.99071 6.33990 17.46525 0.032531 0.107065 0.454098 ----------------------------------------------------------------------------------- total drift: 0.023485 0.089319 0.048563 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.4568929973 eV energy without entropy= -846.4684889011 energy(sigma->0) = -846.46075830 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.991 0.507 2.129 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.530 2.151 6 0.619 0.975 0.509 2.103 7 0.606 0.931 0.477 2.014 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.620 0.962 0.489 2.070 11 0.627 0.983 0.505 2.115 12 0.619 0.979 0.513 2.111 13 0.619 0.975 0.508 2.102 14 0.622 0.982 0.513 2.118 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.952 0.476 2.049 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.129 20 0.617 0.981 0.519 2.118 21 0.637 1.033 0.558 2.227 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 0.967 0.502 2.085 27 0.617 0.981 0.518 2.116 28 0.601 0.899 0.439 1.940 29 0.624 0.959 0.476 2.059 30 0.629 0.984 0.500 2.114 31 0.618 0.944 0.468 2.030 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 2.981 0.006 4.222 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 3.005 0.006 4.247 40 1.235 2.990 0.006 4.230 41 1.234 2.980 0.005 4.218 42 1.234 2.991 0.005 4.230 43 1.238 3.006 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.240 2.971 0.010 4.221 46 1.230 3.004 0.005 4.240 47 1.237 2.961 0.006 4.203 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 2.990 0.007 4.238 56 1.235 2.991 0.006 4.231 57 1.233 2.999 0.005 4.237 58 1.234 2.992 0.005 4.231 59 1.233 2.989 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 2.946 0.006 4.194 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.243 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 3.022 0.006 4.261 73 1.232 2.996 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.232 3.005 0.005 4.242 76 1.240 2.956 0.007 4.203 77 1.231 3.005 0.005 4.241 78 1.245 2.971 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 2.959 0.006 4.203 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 2.988 0.006 4.234 93 1.231 3.007 0.005 4.242 94 1.235 2.972 0.005 4.212 95 1.234 2.999 0.005 4.238 96 1.246 2.983 0.010 4.239 97 1.244 2.953 0.011 4.207 98 1.246 2.959 0.011 4.216 99 1.240 2.966 0.010 4.217 100 1.243 2.950 0.010 4.202 101 1.244 2.960 0.015 4.218 102 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 0.154 112 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 0.158 0.006 0.000 0.165 117 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 108.12 239.35 16.12 363.59 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): 1083.611 User time (sec): 905.211 System time (sec): 178.401 Elapsed time (sec): 1083.904 Maximum memory used (kb): 944576. Average memory used (kb): N/A Minor page faults: 303880 Major page faults: 0 Voluntary context switches: 22552