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 13:56:52 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 0.336 0.589 0.619- 39 1.62 99 1.63 51 1.65 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 0.346 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 0.820 0.657 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 1.60 78 1.62 96 1.65 76 1.67 31 0.575 0.508 0.697- 95 1.63 92 1.63 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 0.301 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 0.896 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 1.65 52 0.164 0.763 0.107- 105 0.97 11 1.67 53 0.142 0.779 0.412- 12 1.62 8 1.62 54 0.420 0.993 0.268- 2 1.63 13 1.63 55 0.375 0.944 0.591- 3 1.62 14 1.62 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 0.860 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 0.539 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 0.675 0.577 0.649- 24 1.62 31 1.63 93 0.518 0.682 0.334- 22 1.62 9 1.62 94 0.429 0.587 0.678- 10 1.66 31 1.67 95 0.559 0.342 0.692- 30 1.60 31 1.63 96 0.541 0.267 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 0.183 0.649 0.633- 114 0.97 10 1.63 100 0.647 0.522 0.761- 115 0.98 31 1.67 101 0.412 0.638 0.788- 116 0.95 117 0.99 102 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 0.079 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 0.611 0.663- 99 0.97 115 0.747 0.535 0.761- 100 0.98 116 0.503 0.619 0.799- 101 0.95 117 0.409 0.651 0.746- 101 0.99 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 0.301015060 0.087074970 0.608334770 0.098754660 0.396363280 0.149605890 0.091750500 0.380817380 0.462496790 0.349793920 0.369705280 0.228559080 0.343937500 0.346015660 0.536168480 0.127180760 0.630044270 0.381903530 0.377937440 0.623114260 0.306591650 0.335554540 0.589312350 0.618816560 0.111841320 0.894877960 0.146512900 0.086612610 0.874849490 0.463493530 0.357945350 0.870609010 0.228424420 0.345862340 0.837212790 0.539458390 0.623120740 0.172055220 0.386659330 0.867791580 0.097768140 0.308130770 0.812814010 0.123243010 0.617129040 0.594991240 0.367865590 0.148467950 0.598344300 0.423545010 0.460915150 0.845226950 0.346413570 0.229416780 0.837003670 0.353791850 0.535910800 0.630499440 0.677681050 0.385075330 0.874189030 0.603484920 0.305004830 0.820399160 0.657470980 0.650571930 0.602297830 0.868391200 0.147530340 0.588364490 0.923737220 0.463155620 0.855324540 0.849165190 0.226365170 0.840220170 0.857408680 0.544653640 0.965850480 0.387447190 0.650689240 0.540011330 0.215034700 0.648841670 0.574508750 0.507950410 0.696529210 0.069797280 0.016076620 0.103283030 0.079711850 0.029595340 0.438419330 0.299683470 0.241616580 0.268345370 0.301250610 0.186271420 0.551854060 0.152627170 0.269535860 0.107532220 0.154396910 0.277429470 0.414920370 0.416383490 0.490435990 0.267822790 0.357929680 0.435248040 0.594735290 0.463395240 0.309782700 0.184022700 0.446654460 0.375793310 0.480591990 0.220928500 0.436366630 0.194337700 0.196873710 0.407001150 0.513566490 0.265553040 0.071117070 0.356231120 0.149194770 0.071767320 0.636783120 0.012226590 0.145558030 0.336063180 0.895515900 0.231830690 0.658766590 0.049001660 0.521195200 0.109646240 0.069113070 0.527951150 0.431203830 0.306536350 0.743015770 0.268168910 0.386033030 0.689120130 0.566101770 0.164015340 0.763477170 0.106590760 0.142258330 0.779149460 0.412061900 0.419967880 0.993107300 0.268236470 0.375262550 0.944122510 0.591169310 0.474812960 0.810262580 0.185530300 0.438054170 0.871101010 0.483574700 0.231734160 0.935842340 0.192108360 0.186493820 0.860110990 0.519425120 0.275296870 0.578229810 0.358358600 0.026943220 0.643167600 0.326922520 0.924795490 0.538503950 0.679602430 0.556186430 0.988675300 0.104451720 0.573763750 0.081122520 0.441438260 0.815651800 0.195778470 0.256427260 0.784409010 0.201390470 0.556126370 0.648713400 0.237688230 0.108214840 0.657030600 0.325555300 0.410149520 0.877298620 0.445752450 0.283496540 0.921948970 0.429074700 0.585797930 0.973337730 0.330186080 0.185833320 0.944677150 0.327359510 0.487063690 0.714486690 0.406175750 0.194487420 0.704533540 0.436294910 0.514337540 0.757023620 0.098367930 0.359767150 0.667015020 0.100762860 0.651370640 0.506479600 0.186823210 0.337860890 0.391756350 0.147046440 0.661865290 0.552418840 0.489868350 0.105659010 0.586087660 0.579892960 0.438008160 0.824376510 0.696557110 0.251368310 0.840416800 0.719668010 0.585280250 0.652829290 0.736735910 0.107450990 0.646662320 0.831590890 0.410870700 0.887787000 0.945480190 0.281512970 0.884994040 0.979279570 0.594064550 0.983325480 0.835488210 0.182805940 0.934873140 0.829467640 0.485947470 0.724993590 0.910405040 0.191573100 0.691708070 0.907002270 0.519158150 0.774439330 0.622893030 0.359716800 0.674771960 0.577189080 0.648593610 0.518404930 0.682313640 0.334156250 0.429231300 0.586595840 0.678186020 0.558782620 0.341931270 0.691780060 0.541088630 0.267340340 0.581852930 0.830078440 0.778737650 0.698824910 0.121913930 0.365664400 0.672683780 0.182583170 0.648551110 0.632674520 0.647348010 0.522395410 0.760595000 0.411518440 0.638132520 0.787931340 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 0.615303040 0.226078660 0.559188830 0.079482400 0.013950250 0.618899530 0.769444270 0.857508170 0.695108920 0.149044240 0.269018030 0.674548380 0.125376910 0.611391260 0.663083070 0.746895050 0.535405880 0.760821880 0.503133660 0.619498140 0.799298890 0.409115200 0.651261730 0.745832650 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 0.30101506 0.08707497 0.60833477 0.09875466 0.39636328 0.14960589 0.09175050 0.38081738 0.46249679 0.34979392 0.36970528 0.22855908 0.34393750 0.34601566 0.53616848 0.12718076 0.63004427 0.38190353 0.37793744 0.62311426 0.30659165 0.33555454 0.58931235 0.61881656 0.11184132 0.89487796 0.14651290 0.08661261 0.87484949 0.46349353 0.35794535 0.87060901 0.22842442 0.34586234 0.83721279 0.53945839 0.62312074 0.17205522 0.38665933 0.86779158 0.09776814 0.30813077 0.81281401 0.12324301 0.61712904 0.59499124 0.36786559 0.14846795 0.59834430 0.42354501 0.46091515 0.84522695 0.34641357 0.22941678 0.83700367 0.35379185 0.53591080 0.63049944 0.67768105 0.38507533 0.87418903 0.60348492 0.30500483 0.82039916 0.65747098 0.65057193 0.60229783 0.86839120 0.14753034 0.58836449 0.92373722 0.46315562 0.85532454 0.84916519 0.22636517 0.84022017 0.85740868 0.54465364 0.96585048 0.38744719 0.65068924 0.54001133 0.21503470 0.64884167 0.57450875 0.50795041 0.69652921 0.06979728 0.01607662 0.10328303 0.07971185 0.02959534 0.43841933 0.29968347 0.24161658 0.26834537 0.30125061 0.18627142 0.55185406 0.15262717 0.26953586 0.10753222 0.15439691 0.27742947 0.41492037 0.41638349 0.49043599 0.26782279 0.35792968 0.43524804 0.59473529 0.46339524 0.30978270 0.18402270 0.44665446 0.37579331 0.48059199 0.22092850 0.43636663 0.19433770 0.19687371 0.40700115 0.51356649 0.26555304 0.07111707 0.35623112 0.14919477 0.07176732 0.63678312 0.01222659 0.14555803 0.33606318 0.89551590 0.23183069 0.65876659 0.04900166 0.52119520 0.10964624 0.06911307 0.52795115 0.43120383 0.30653635 0.74301577 0.26816891 0.38603303 0.68912013 0.56610177 0.16401534 0.76347717 0.10659076 0.14225833 0.77914946 0.41206190 0.41996788 0.99310730 0.26823647 0.37526255 0.94412251 0.59116931 0.47481296 0.81026258 0.18553030 0.43805417 0.87110101 0.48357470 0.23173416 0.93584234 0.19210836 0.18649382 0.86011099 0.51942512 0.27529687 0.57822981 0.35835860 0.02694322 0.64316760 0.32692252 0.92479549 0.53850395 0.67960243 0.55618643 0.98867530 0.10445172 0.57376375 0.08112252 0.44143826 0.81565180 0.19577847 0.25642726 0.78440901 0.20139047 0.55612637 0.64871340 0.23768823 0.10821484 0.65703060 0.32555530 0.41014952 0.87729862 0.44575245 0.28349654 0.92194897 0.42907470 0.58579793 0.97333773 0.33018608 0.18583332 0.94467715 0.32735951 0.48706369 0.71448669 0.40617575 0.19448742 0.70453354 0.43629491 0.51433754 0.75702362 0.09836793 0.35976715 0.66701502 0.10076286 0.65137064 0.50647960 0.18682321 0.33786089 0.39175635 0.14704644 0.66186529 0.55241884 0.48986835 0.10565901 0.58608766 0.57989296 0.43800816 0.82437651 0.69655711 0.25136831 0.84041680 0.71966801 0.58528025 0.65282929 0.73673591 0.10745099 0.64666232 0.83159089 0.41087070 0.88778700 0.94548019 0.28151297 0.88499404 0.97927957 0.59406455 0.98332548 0.83548821 0.18280594 0.93487314 0.82946764 0.48594747 0.72499359 0.91040504 0.19157310 0.69170807 0.90700227 0.51915815 0.77443933 0.62289303 0.35971680 0.67477196 0.57718908 0.64859361 0.51840493 0.68231364 0.33415625 0.42923130 0.58659584 0.67818602 0.55878262 0.34193127 0.69178006 0.54108863 0.26734034 0.58185293 0.83007844 0.77873765 0.69882491 0.12191393 0.36566440 0.67268378 0.18258317 0.64855111 0.63267452 0.64734801 0.52239541 0.76059500 0.41151844 0.63813252 0.78793134 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 0.61530304 0.22607866 0.55918883 0.07948240 0.01395025 0.61889953 0.76944427 0.85750817 0.69510892 0.14904424 0.26901803 0.67454838 0.12537691 0.61139126 0.66308307 0.74689505 0.53540588 0.76082188 0.50313366 0.61949814 0.79929889 0.40911520 0.65126173 0.74583265 position of ions in cartesian coordinates (Angst): 1.23144282 1.25623588 9.04180533 3.62532164 1.19678140 7.19419868 2.93318707 0.84848637 14.25187232 0.96229701 3.86229064 3.50491892 0.89404623 3.71080641 10.83522680 3.40850389 3.60252655 5.35460899 3.35143706 3.37168732 12.56118358 1.23929002 6.13935298 8.94711369 3.68274336 6.07182475 7.18273107 3.26975082 5.74244812 14.49743635 1.08981761 8.71997720 3.43245734 0.84398099 8.52481338 10.85857810 3.48793403 8.48349279 5.35145422 3.37019332 8.15806933 12.63825853 6.07188789 1.67656112 9.05853105 8.45603885 0.95268404 7.21878908 7.92031981 1.20091933 14.45790167 5.79778504 3.58460003 3.47825962 5.83045833 4.12715811 10.79817264 8.23616187 3.37556468 5.37470291 8.15603160 3.44746100 12.55514673 6.14378830 6.60354101 9.02142161 8.51837765 5.88055018 7.14555556 7.99423194 6.40660762 15.24139099 5.86898279 8.46188174 3.45629360 5.73321187 9.00119107 10.85066166 8.33455602 8.27453734 5.30321077 8.18737421 8.35486455 12.75997119 9.41155615 3.77540940 15.24413929 5.26204320 2.09536693 15.20085502 5.59819710 4.94963134 16.31806344 0.68012703 0.15665573 2.41968178 0.77673777 0.28838646 10.27114777 2.92021163 2.35438927 6.28670946 2.93548234 1.81508832 12.92866032 1.48724799 2.62644367 2.51923044 1.50449290 2.70336153 9.72062165 4.05737397 4.77896523 6.27446662 3.48778134 4.24119618 13.93326806 4.51547151 3.01862176 4.31122493 4.35234399 3.66185027 11.25915535 2.15279800 4.25209608 4.55288145 1.91840043 3.96594945 12.03167139 2.58763380 0.69298749 8.34566869 1.45380158 0.69932373 14.91835116 0.11913981 1.41836402 7.87318064 8.72619349 2.25903243 15.43337287 0.47748786 5.07869281 2.56875702 0.67345987 5.14452495 10.10210534 2.98698829 7.24018343 6.28257541 3.76162937 6.71500707 13.26245111 1.59821796 7.43956586 2.49717422 1.38621069 7.59228167 9.65365433 4.09230141 9.67715533 6.28415818 3.65667837 9.19983186 13.84972542 4.62672942 7.89545786 4.34654450 4.26854001 8.48828699 11.32903333 2.25809181 9.11914723 4.50065318 1.81725546 8.38119672 12.16892550 2.68258080 5.63445630 8.39551061 0.26254336 6.26723091 7.65903618 9.01150319 5.24735481 15.92150826 5.41965855 9.63396850 2.44706147 5.59093758 0.79048379 10.34187430 7.94797215 1.90772806 6.00749579 7.64353240 1.96241318 13.02875064 6.32127096 2.31611017 2.53522264 6.40231642 3.17231502 9.60885171 8.54867849 4.34355451 6.64166622 8.98376579 4.18104118 13.72388645 9.48451431 3.21743882 4.35364355 9.20523645 3.18989582 11.41077227 6.96218694 3.95790648 4.55638904 6.86520026 4.25139722 12.04973530 7.37668040 0.95852859 8.42850966 6.49960780 0.98186555 15.26010292 4.93529930 1.82046514 7.91529682 3.81739924 1.43286757 15.50596822 5.38294595 4.77343396 2.47534548 5.71102571 5.65066257 10.26151501 8.03298851 6.78747538 5.88897633 8.18929023 7.01267538 13.71175841 6.36137751 7.17899046 2.51732741 6.30128458 8.10328774 9.62574728 8.65088062 9.21306153 6.59519578 8.62366512 9.54241350 13.91755418 9.58183814 8.14126447 4.28271906 9.10970304 8.08259811 11.38462182 7.06456954 8.87127804 4.48811328 6.74022478 8.83812036 12.16267101 7.54638465 6.06966901 8.42733008 6.57519391 5.62431510 15.19504355 5.05150353 6.64868245 7.82850569 4.18256714 5.71597758 15.88832506 5.44495666 3.33188771 16.20680188 5.27254076 2.60504982 13.63146425 8.08854994 7.58826886 16.37184637 1.18796835 3.56315093 15.75942034 1.77914884 6.31968955 14.82209620 6.30796616 5.09038804 17.81897627 4.00996737 6.21816748 18.45940330 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 5.99570972 2.20298281 13.10049697 0.77450194 0.13593570 14.49938014 7.49771119 8.35583401 16.28478934 1.45233477 2.62139777 15.80310359 1.22171273 5.95759208 15.53449798 7.27798437 5.21716622 17.82429154 4.90269539 6.03658812 18.72571862 3.98654943 6.34610270 17.47312866 -------------------------------------------------------------------------------------------------------- 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 426159. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12093. 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) : 0.4238074E+04 (-0.2386814E+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 = 46102.74349864 -Hartree energ DENC = -76205.22188523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.26984657 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01200707 eigenvalues EBANDS = -1932.78906561 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4238.07431784 eV energy without entropy = 4238.06231078 energy(sigma->0) = 4238.07031549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4666731E+04 (-0.4570410E+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 = 46102.74349864 -Hartree energ DENC = -76205.22188523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.26984657 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02201539 eigenvalues EBANDS = -6599.52987390 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.65648212 eV energy without entropy = -428.67849751 energy(sigma->0) = -428.66382058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5141040E+03 (-0.5118590E+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 = 46102.74349864 -Hartree energ DENC = -76205.22188523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.26984657 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01424729 eigenvalues EBANDS = -7113.62614228 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.76051861 eV energy without entropy = -942.77476590 energy(sigma->0) = -942.76526770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1231648E+02 (-0.1226993E+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 = 46102.74349864 -Hartree energ DENC = -76205.22188523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.26984657 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01403443 eigenvalues EBANDS = -7125.94240544 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.07699462 eV energy without entropy = -955.09102905 energy(sigma->0) = -955.08167277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4053505E+00 (-0.4047789E+00) number of electron 559.9999782 magnetization augmentation part 51.9024572 magnetization Broyden mixing: rms(total) = 0.81281E+01 rms(broyden)= 0.81225E+01 rms(prec ) = 0.84397E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.74349864 -Hartree energ DENC = -76205.22188523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.26984657 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01395159 eigenvalues EBANDS = -7126.34767314 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.48234516 eV energy without entropy = -955.49629675 energy(sigma->0) = -955.48699569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1081803E+03 (-0.4706651E+02) number of electron 559.9999820 magnetization augmentation part 42.2606152 magnetization Broyden mixing: rms(total) = 0.37646E+01 rms(broyden)= 0.37623E+01 rms(prec ) = 0.37973E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1351 1.1351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.74349864 -Hartree energ DENC = -77508.17753444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.21256051 PAW double counting = 45922.01214241 -45525.39985036 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5775.42162351 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.30203991 eV energy without entropy = -847.31363576 energy(sigma->0) = -847.30590519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4655844E+00 (-0.1446712E+01) number of electron 559.9999822 magnetization augmentation part 41.5781231 magnetization Broyden mixing: rms(total) = 0.14611E+01 rms(broyden)= 0.14609E+01 rms(prec ) = 0.14891E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2780 1.2780 1.2780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.74349864 -Hartree energ DENC = -77715.32500778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.37911536 PAW double counting = 65609.32332848 -65212.39751640 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5579.28864070 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.83645554 eV energy without entropy = -846.84805142 energy(sigma->0) = -846.84032083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3306304E+00 (-0.9662275E-01) number of electron 559.9999821 magnetization augmentation part 41.7914907 magnetization Broyden mixing: rms(total) = 0.59431E+00 rms(broyden)= 0.59429E+00 rms(prec ) = 0.61154E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5568 1.0860 1.0860 2.4983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.74349864 -Hartree energ DENC = -77810.77669982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.32118669 PAW double counting = 75628.90940059 -75232.04385860 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5487.38811947 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50582510 eV energy without entropy = -846.51742098 energy(sigma->0) = -846.50969039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4577540E-01 (-0.4082444E-01) number of electron 559.9999822 magnetization augmentation part 41.7161844 magnetization Broyden mixing: rms(total) = 0.85468E-01 rms(broyden)= 0.85422E-01 rms(prec ) = 0.96067E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5016 2.5206 1.0379 1.0379 1.4100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.74349864 -Hartree energ DENC = -77933.75168125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.22183205 PAW double counting = 83479.45523789 -83083.16835032 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5369.68935360 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46004970 eV energy without entropy = -846.47164559 energy(sigma->0) = -846.46391499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.6056558E-02 (-0.7435172E-02) number of electron 559.9999822 magnetization augmentation part 41.6726914 magnetization Broyden mixing: rms(total) = 0.60062E-01 rms(broyden)= 0.60032E-01 rms(prec ) = 0.68188E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3799 2.5533 1.6549 1.0265 1.0265 0.6383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.74349864 -Hartree energ DENC = -77956.86890344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78098006 PAW double counting = 83053.88847119 -82657.56464141 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5347.17427818 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46610626 eV energy without entropy = -846.47770215 energy(sigma->0) = -846.46997155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.5451870E-03 (-0.6558700E-03) number of electron 559.9999822 magnetization augmentation part 41.6863274 magnetization Broyden mixing: rms(total) = 0.34690E-01 rms(broyden)= 0.34687E-01 rms(prec ) = 0.43439E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4690 2.5088 2.2105 1.0339 1.0339 1.0134 1.0134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.74349864 -Hartree energ DENC = -77967.06999242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87990570 PAW double counting = 82848.90816459 -82452.50506061 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5337.15084385 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46556107 eV energy without entropy = -846.47715696 energy(sigma->0) = -846.46942637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.6684658E-03 (-0.7213742E-03) number of electron 559.9999822 magnetization augmentation part 41.6867350 magnetization Broyden mixing: rms(total) = 0.12035E-01 rms(broyden)= 0.12023E-01 rms(prec ) = 0.21184E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4938 2.9213 2.5225 1.1399 1.1399 0.8954 0.9189 0.9189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.74349864 -Hartree energ DENC = -77983.87684480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02125939 PAW double counting = 82525.47404732 -82129.00535608 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5320.55160089 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46622953 eV energy without entropy = -846.47782543 energy(sigma->0) = -846.47009483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) :-0.3148311E-02 (-0.4419464E-03) number of electron 559.9999822 magnetization augmentation part 41.6918622 magnetization Broyden mixing: rms(total) = 0.13719E-01 rms(broyden)= 0.13713E-01 rms(prec ) = 0.17928E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4983 3.1124 2.5431 1.1331 1.1331 1.1397 1.1397 0.8924 0.8924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.74349864 -Hartree energ DENC = -77996.37879932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09105674 PAW double counting = 82417.68824090 -82021.16913330 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5308.17300840 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46937785 eV energy without entropy = -846.48097374 energy(sigma->0) = -846.47324314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.4128002E-02 (-0.3087497E-03) number of electron 559.9999822 magnetization augmentation part 41.6918573 magnetization Broyden mixing: rms(total) = 0.97257E-02 rms(broyden)= 0.97172E-02 rms(prec ) = 0.12602E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5734 3.4374 2.4779 2.0439 1.1224 1.1224 1.0288 0.9145 1.0066 1.0066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.74349864 -Hartree energ DENC = -78003.78761821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11655034 PAW double counting = 82462.93705572 -82066.41436714 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5300.79739209 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47350585 eV energy without entropy = -846.48510174 energy(sigma->0) = -846.47737115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.4619256E-02 (-0.1112382E-03) number of electron 559.9999822 magnetization augmentation part 41.6895730 magnetization Broyden mixing: rms(total) = 0.34221E-02 rms(broyden)= 0.34161E-02 rms(prec ) = 0.55293E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7011 4.7597 2.7517 2.5012 1.0837 1.0837 1.0717 1.0717 0.9028 0.9028 0.8822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.74349864 -Hartree energ DENC = -78011.86420104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.15140153 PAW double counting = 82554.98312460 -82158.46833330 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5292.75238242 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47812510 eV energy without entropy = -846.48972100 energy(sigma->0) = -846.48199040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2590038E-02 (-0.4832412E-04) number of electron 559.9999822 magnetization augmentation part 41.6882845 magnetization Broyden mixing: rms(total) = 0.37776E-02 rms(broyden)= 0.37761E-02 rms(prec ) = 0.44652E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7154 5.3286 2.8232 2.4727 1.0343 1.0343 1.2338 1.0155 1.0155 1.1012 0.9282 0.8822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.74349864 -Hartree energ DENC = -78016.65983328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.15817610 PAW double counting = 82583.35102394 -82186.84081607 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5287.96153136 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48071514 eV energy without entropy = -846.49231104 energy(sigma->0) = -846.48458044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.1100756E-02 (-0.2288892E-04) number of electron 559.9999822 magnetization augmentation part 41.6882331 magnetization Broyden mixing: rms(total) = 0.25797E-02 rms(broyden)= 0.25779E-02 rms(prec ) = 0.30504E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6967 5.6008 2.7982 2.4622 1.0082 1.0082 1.2065 1.2065 1.2937 1.0460 1.0460 0.8421 0.8421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.74349864 -Hartree energ DENC = -78017.88513232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.15314404 PAW double counting = 82565.83937385 -82169.33003902 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5286.73142797 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48181590 eV energy without entropy = -846.49341179 energy(sigma->0) = -846.48568120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2436 total energy-change (2. order) :-0.6501396E-03 (-0.3119584E-05) number of electron 559.9999822 magnetization augmentation part 41.6885808 magnetization Broyden mixing: rms(total) = 0.14065E-02 rms(broyden)= 0.14063E-02 rms(prec ) = 0.18063E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8491 6.7587 3.1175 2.4914 2.4914 0.9708 0.9708 1.1920 1.1920 0.8825 1.0254 1.0254 0.9599 0.9599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.74349864 -Hartree energ DENC = -78018.51438384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14967862 PAW double counting = 82555.34308818 -82158.83385737 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5286.09925715 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48246604 eV energy without entropy = -846.49406193 energy(sigma->0) = -846.48633134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2670 total energy-change (2. order) :-0.6160547E-03 (-0.4259376E-05) number of electron 559.9999822 magnetization augmentation part 41.6889313 magnetization Broyden mixing: rms(total) = 0.71624E-03 rms(broyden)= 0.71544E-03 rms(prec ) = 0.88137E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8444 7.0565 3.3815 2.5810 2.4719 0.9857 0.9857 1.1910 1.1910 1.0271 1.0271 1.0937 1.0937 0.8679 0.8679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.74349864 -Hartree energ DENC = -78019.28986994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14668134 PAW double counting = 82548.70160315 -82152.19328389 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5285.32047828 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48308209 eV energy without entropy = -846.49467799 energy(sigma->0) = -846.48694739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2706 total energy-change (2. order) :-0.1094651E-03 (-0.3231672E-05) number of electron 559.9999822 magnetization augmentation part 41.6886729 magnetization Broyden mixing: rms(total) = 0.63870E-03 rms(broyden)= 0.63753E-03 rms(prec ) = 0.72341E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8159 7.3325 3.5714 2.7907 2.4780 1.2457 1.2457 0.9816 0.9816 1.2236 0.9226 0.9226 1.0071 1.0071 0.8425 0.6862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.74349864 -Hartree energ DENC = -78019.46230099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14936538 PAW double counting = 82550.33688575 -82153.82882851 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5285.15057871 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48319156 eV energy without entropy = -846.49478745 energy(sigma->0) = -846.48705686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.4667520E-04 (-0.3336447E-06) number of electron 559.9999822 magnetization augmentation part 41.6887819 magnetization Broyden mixing: rms(total) = 0.56012E-03 rms(broyden)= 0.56007E-03 rms(prec ) = 0.60923E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8272 7.4397 3.7989 2.8090 2.4560 1.7276 0.9698 0.9698 1.2247 1.2247 0.9590 0.9590 1.0556 1.0556 0.8553 0.8653 0.8653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.74349864 -Hartree energ DENC = -78019.52569536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14953052 PAW double counting = 82549.34035633 -82152.83125021 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5285.08844504 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48323823 eV energy without entropy = -846.49483413 energy(sigma->0) = -846.48710353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2357424E-04 (-0.2176974E-06) number of electron 559.9999822 magnetization augmentation part 41.6888185 magnetization Broyden mixing: rms(total) = 0.25702E-03 rms(broyden)= 0.25692E-03 rms(prec ) = 0.29126E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8956 7.7816 4.6272 2.9353 2.4987 2.2571 0.9841 0.9841 1.1539 1.1539 1.1213 1.0486 1.0486 0.9911 0.8493 0.8493 0.9705 0.9705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.74349864 -Hartree energ DENC = -78019.57492456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.15005894 PAW double counting = 82551.55335020 -82155.04360350 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5285.04040841 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48326181 eV energy without entropy = -846.49485770 energy(sigma->0) = -846.48712711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.9071795E-05 (-0.1575968E-06) number of electron 559.9999822 magnetization augmentation part 41.6888185 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.74349864 -Hartree energ DENC = -78019.63012173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.15082995 PAW double counting = 82552.20540191 -82155.69538947 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5284.98625706 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48327088 eV energy without entropy = -846.49486677 energy(sigma->0) = -846.48713618 -------------------------------------------------------------------------------------------------------- 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 -90.3377 2 -90.3174 3 -90.2360 4 -89.9607 5 -90.0986 6 -90.2328 7 -90.4178 8 -90.2025 9 -90.2584 10 -90.2736 11 -89.9345 12 -90.4701 13 -90.2206 14 -90.3483 15 -90.4748 16 -90.2991 17 -91.2194 18 -89.9742 19 -90.4255 20 -90.2042 21 -90.5014 22 -90.2614 23 -90.1886 24 -90.7040 25 -89.9549 26 -90.5956 27 -90.1986 28 -91.2394 29 -90.8320 30 -90.5966 31 -90.7118 32 -75.4475 33 -76.3600 34 -76.1665 35 -76.0402 36 -76.4589 37 -76.1501 38 -76.1580 39 -75.9540 40 -76.0700 41 -76.2982 42 -76.0793 43 -75.7643 44 -76.2170 45 -76.3556 46 -76.2199 47 -76.7748 48 -75.4744 49 -76.0113 50 -76.1172 51 -76.1761 52 -76.4295 53 -76.2171 54 -76.1741 55 -76.2124 56 -76.0588 57 -76.3412 58 -76.0600 59 -76.3584 60 -76.1404 61 -76.0904 62 -76.5835 63 -75.4770 64 -76.5270 65 -76.1481 66 -76.9631 67 -76.5106 68 -76.4523 69 -76.1319 70 -76.6592 71 -76.0811 72 -76.3992 73 -76.0654 74 -76.5825 75 -76.2920 76 -76.7859 77 -76.3082 78 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----------------------------------------------------------------------------------- 1.23144 1.25624 9.04181 0.022609 0.093988 0.048742 3.62532 1.19678 7.19420 -0.073392 -0.052834 -0.087390 2.93319 0.84849 14.25187 -0.024355 -0.009361 -0.057320 0.96230 3.86229 3.50492 -0.005601 -0.034703 -0.034208 0.89405 3.71081 10.83523 -0.087670 0.505534 -0.597973 3.40850 3.60253 5.35461 -0.015004 0.019475 -0.092625 3.35144 3.37169 12.56118 -0.092811 -0.086134 -0.032898 1.23929 6.13935 8.94711 -0.103562 -0.191918 0.211657 3.68274 6.07182 7.18273 -0.026312 -0.000385 0.026841 3.26975 5.74245 14.49744 0.046586 0.069355 -0.003208 1.08982 8.71998 3.43246 -0.000796 -0.011322 -0.050424 0.84398 8.52481 10.85858 0.492348 -0.290105 0.030331 3.48793 8.48349 5.35145 -0.014250 -0.032636 -0.098271 3.37019 8.15807 12.63826 -0.070288 0.041675 -0.038029 6.07189 1.67656 9.05853 0.019844 -0.050406 -0.219765 8.45604 0.95268 7.21879 0.069174 -0.032859 -0.120811 7.92032 1.20092 14.45790 0.018061 -0.002829 -0.011533 5.79779 3.58460 3.47826 0.035920 -0.018500 -0.026917 5.83046 4.12716 10.79817 -0.264412 0.860135 -0.256898 8.23616 3.37556 5.37470 0.018059 0.060492 -0.097221 8.15603 3.44746 12.55515 0.004920 -0.017304 -0.005667 6.14379 6.60354 9.02142 -0.059913 -0.076321 0.100412 8.51838 5.88055 7.14556 0.058267 0.021740 0.015260 7.99423 6.40661 15.24139 0.163174 -0.034163 -0.088282 5.86898 8.46188 3.45629 0.038129 -0.001260 -0.009044 5.73321 9.00119 10.85066 0.325919 -0.653758 0.535731 8.33456 8.27454 5.30321 0.004435 0.004211 -0.121738 8.18737 8.35486 12.75997 0.048429 -0.058070 -0.002144 9.41156 3.77541 15.24414 -0.033244 0.000910 0.082420 5.26204 2.09537 15.20086 0.039851 -0.144008 -0.082419 5.59820 4.94963 16.31806 0.114733 0.024207 -0.098690 0.68013 0.15666 2.41968 -0.009983 -0.017868 0.022243 0.77674 0.28839 10.27115 -0.096531 -0.029500 0.018191 2.92021 2.35439 6.28671 0.005178 0.003543 0.042016 2.93548 1.81509 12.92866 -0.056985 -0.075920 -0.034374 1.48725 2.62644 2.51923 0.005633 0.040154 0.014300 1.50449 2.70336 9.72062 -0.026567 -0.165859 -0.072688 4.05737 4.77897 6.27447 0.024130 -0.070832 -0.003557 3.48778 4.24120 13.93327 -0.018657 0.199744 0.147234 4.51547 3.01862 4.31122 0.027984 -0.022275 0.016554 4.35234 3.66185 11.25916 -0.432837 -0.655112 1.132457 2.15280 4.25210 4.55288 -0.035858 0.019763 0.024428 1.91840 3.96595 12.03167 0.027691 -0.009043 -0.010967 2.58763 0.69299 8.34567 0.017521 -0.004181 -0.007189 1.45380 0.69932 14.91835 -0.012734 -0.036972 -0.057962 0.11914 1.41836 7.87318 -0.027793 0.023863 -0.010661 8.72619 2.25903 15.43337 0.001274 0.053167 -0.012832 0.47749 5.07869 2.56876 -0.005170 -0.016607 0.028145 0.67346 5.14452 10.10211 -0.273041 0.151287 -0.447754 2.98699 7.24018 6.28258 -0.013505 0.046391 -0.003087 3.76163 6.71501 13.26245 -0.028408 -0.198282 0.094280 1.59822 7.43957 2.49717 0.002938 0.001692 0.023813 1.38621 7.59228 9.65365 -0.053346 0.122344 -0.012165 4.09230 9.67716 6.28416 0.020201 -0.022783 0.029427 3.65668 9.19983 13.84973 -0.045889 0.046997 0.016408 4.62673 7.89546 4.34654 0.010626 0.003528 0.035710 4.26854 8.48829 11.32903 0.225090 -0.036151 -0.116244 2.25809 9.11915 4.50065 -0.015049 0.026011 0.036225 1.81726 8.38120 12.16893 0.007652 -0.042121 -0.009195 2.68258 5.63446 8.39551 0.061383 0.018386 -0.063197 0.26254 6.26723 7.65904 -0.011561 0.059189 -0.075563 9.01150 5.24735 15.92151 0.050103 -0.022704 -0.039795 5.41966 9.63397 2.44706 0.011476 -0.016301 0.015781 5.59094 0.79048 10.34187 0.074267 -0.050269 0.246762 7.94797 1.90773 6.00750 -0.025212 0.020517 0.047076 7.64353 1.96241 13.02875 0.021522 0.004675 0.043901 6.32127 2.31611 2.53522 -0.017232 0.024212 0.012679 6.40232 3.17232 9.60885 0.077111 -0.053709 0.199171 8.54868 4.34355 6.64167 -0.012798 -0.087126 -0.028659 8.98377 4.18104 13.72389 0.051462 0.041239 0.017912 9.48451 3.21744 4.35364 0.048392 -0.034018 0.006348 9.20524 3.18990 11.41077 1.111912 -0.324194 -1.761158 6.96219 3.95791 4.55639 -0.038484 0.012334 0.020185 6.86520 4.25140 12.04974 0.011426 0.015612 0.017728 7.37668 0.95853 8.42851 -0.090695 0.027285 0.087200 6.49961 0.98187 15.26010 0.017215 -0.136964 -0.063575 4.93530 1.82047 7.91530 0.076689 0.017085 0.093011 3.81740 1.43287 15.50597 -0.016543 0.041941 -0.047631 5.38295 4.77343 2.47535 -0.005151 -0.004428 -0.002576 5.71103 5.65066 10.26152 -0.204684 0.055978 -0.332564 8.03299 6.78748 5.88898 -0.032416 0.037806 0.007922 8.18929 7.01268 13.71176 0.091180 0.028025 -0.005327 6.36138 7.17899 2.51733 0.011353 0.020411 0.016562 6.30128 8.10329 9.62575 -0.004142 0.122506 -0.047630 8.65088 9.21306 6.59520 0.011424 -0.020652 0.026814 8.62367 9.54241 13.91755 0.012840 0.079819 0.001565 9.58184 8.14126 4.28272 0.058088 -0.027102 0.021608 9.10970 8.08260 11.38462 -0.706924 0.489595 1.667251 7.06457 8.87128 4.48811 -0.052748 0.041047 0.004055 6.74022 8.83812 12.16267 0.039873 -0.003831 0.039900 7.54638 6.06967 8.42733 -0.026923 -0.007927 0.002418 6.57519 5.62432 15.19504 -0.040292 -0.234602 -0.211338 5.05150 6.64868 7.82851 0.010338 0.021541 -0.039132 4.18257 5.71598 15.88833 0.185083 -0.081268 0.104222 5.44496 3.33189 16.20680 0.223692 0.129908 -0.033244 5.27254 2.60505 13.63146 -0.059631 -0.098813 -0.071280 8.08855 7.58827 16.37185 -0.066378 -0.043203 -0.039263 1.18797 3.56315 15.75942 0.067703 0.019705 -0.021719 1.77915 6.31969 14.82210 0.095764 -0.026955 0.032639 6.30797 5.09039 17.81898 -0.168581 0.315961 -0.386677 4.00997 6.21817 18.45940 -1.878238 0.597155 -0.297830 0.98784 1.10046 2.51593 0.003483 -0.014918 -0.014715 1.92887 2.91052 1.70251 0.007627 -0.015284 -0.007340 0.91756 5.97300 2.56970 0.010267 0.009559 -0.012571 2.02938 7.68826 1.66312 0.000584 -0.016448 0.003110 5.75480 0.82636 2.53414 0.003840 -0.013341 -0.029288 6.69750 2.58163 1.68004 0.000246 -0.011268 -0.000053 5.75744 5.69562 2.54052 0.013512 0.016519 -0.012599 6.75099 7.43171 1.66419 0.004571 -0.020310 0.002911 5.99571 2.20298 13.10050 0.002038 -0.020127 -0.047291 0.77450 0.13594 14.49938 -0.046293 -0.014458 0.008579 7.49771 8.35583 16.28479 0.035862 -0.023244 0.006226 1.45233 2.62140 15.80310 0.018808 -0.017830 0.005641 1.22171 5.95759 15.53450 0.183502 -0.026920 0.121447 7.27798 5.21717 17.82429 -0.235342 0.089465 -0.077258 4.90270 6.03659 18.72572 1.172002 -0.155386 0.132360 3.98655 6.34610 17.47313 -0.008779 0.028301 1.055612 ----------------------------------------------------------------------------------- total drift: 0.032988 0.077893 0.045740 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.4832708789 eV energy without entropy= -846.4948667733 energy(sigma->0) = -846.48713618 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.989 0.505 2.125 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.530 2.152 6 0.619 0.975 0.509 2.103 7 0.606 0.932 0.478 2.016 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.619 0.960 0.486 2.065 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 0.984 0.514 2.120 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.951 0.475 2.047 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.129 20 0.617 0.981 0.519 2.118 21 0.637 1.033 0.559 2.228 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.620 0.947 0.471 2.038 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 0.899 0.439 1.939 29 0.624 0.958 0.475 2.057 30 0.630 0.987 0.504 2.121 31 0.618 0.946 0.471 2.035 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 2.980 0.006 4.221 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 4.219 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 4.220 46 1.230 3.004 0.005 4.240 47 1.237 2.960 0.006 4.202 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.235 2.986 0.006 4.226 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 3.000 0.005 4.237 58 1.234 2.992 0.005 4.231 59 1.233 2.989 0.005 4.226 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 1.242 2.991 0.007 4.240 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.998 0.007 4.246 71 1.230 3.006 0.005 4.240 72 1.233 3.022 0.006 4.261 73 1.232 2.996 0.005 4.233 74 1.238 2.999 0.006 4.242 75 1.232 3.005 0.005 4.242 76 1.240 2.957 0.007 4.204 77 1.231 3.005 0.005 4.241 78 1.245 2.972 0.008 4.225 79 1.239 2.972 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 2.974 0.005 4.208 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 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.240 2.990 0.006 4.237 93 1.231 3.007 0.005 4.242 94 1.235 2.972 0.005 4.212 95 1.234 3.001 0.005 4.240 96 1.245 2.984 0.010 4.240 97 1.244 2.953 0.011 4.208 98 1.245 2.959 0.011 4.216 99 1.241 2.965 0.010 4.216 100 1.243 2.950 0.010 4.203 101 1.245 2.957 0.015 4.217 102 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 0.149 0.006 0.000 0.155 116 0.162 0.007 0.000 0.170 117 0.148 0.006 0.000 0.154 -------------------------------------------------- tot 108.12 239.35 16.12 363.60 total amount of memory used by VASP MPI-rank0 426159. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12093. 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): 1080.240 User time (sec): 892.084 System time (sec): 188.156 Elapsed time (sec): 1080.810 Maximum memory used (kb): 941500. Average memory used (kb): N/A Minor page faults: 322959 Major page faults: 0 Voluntary context switches: 24003