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 03:48:57 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.126 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.372 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.65 4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.092 0.381 0.462- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.344 0.348 0.537- 39 1.63 43 1.64 35 1.66 41 1.68 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 0.332 0.591 0.619- 39 1.62 99 1.63 51 1.65 94 1.69 11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.63 13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.344 0.839 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 0.814 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66 18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.598 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.837 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.816 0.656 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 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71 29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.542 0.217 0.650- 95 1.61 78 1.62 96 1.65 76 1.69 31 0.578 0.509 0.702- 92 1.62 95 1.62 100 1.66 94 1.76 32 0.070 0.016 0.103- 102 1.00 11 1.61 33 0.080 0.030 0.438- 12 1.62 1 1.63 34 0.300 0.242 0.268- 2 1.63 6 1.63 35 0.302 0.187 0.552- 3 1.64 7 1.66 36 0.153 0.270 0.108- 103 0.97 4 1.67 37 0.154 0.277 0.415- 1 1.62 5 1.62 38 0.416 0.490 0.268- 9 1.62 6 1.63 39 0.357 0.437 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 1.68 42 0.221 0.436 0.194- 6 1.63 4 1.63 43 0.196 0.407 0.514- 5 1.60 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.151 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 0.231 0.658- 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 0.378 0.688 0.564- 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 0.185 0.865 0.520- 12 1.63 14 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 0.679- 29 1.67 24 1.69 63 0.556 0.989 0.104- 106 1.00 25 1.61 64 0.574 0.081 0.441- 26 1.62 15 1.63 65 0.816 0.196 0.256- 16 1.62 20 1.62 66 0.784 0.200 0.556- 21 1.64 17 1.64 67 0.649 0.238 0.108- 107 0.97 18 1.67 68 0.657 0.326 0.410- 15 1.63 19 1.63 69 0.877 0.446 0.283- 23 1.62 20 1.62 70 0.921 0.429 0.586- 21 1.61 29 1.63 71 0.973 0.330 0.186- 20 1.62 4 1.62 72 0.945 0.327 0.487- 21 1.57 5 1.63 73 0.714 0.406 0.194- 20 1.62 18 1.63 74 0.704 0.436 0.514- 21 1.60 19 1.63 75 0.757 0.098 0.360- 15 1.62 16 1.62 76 0.667 0.098 0.651- 17 1.65 30 1.69 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.394 0.148 0.662- 30 1.62 3 1.65 79 0.552 0.490 0.106- 108 1.00 18 1.61 80 0.586 0.580 0.438- 19 1.62 22 1.62 81 0.824 0.697 0.251- 23 1.62 27 1.63 82 0.835 0.718 0.586- 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 0.887 0.978 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 0.691 0.907 0.519- 28 1.64 26 1.66 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.669 0.579 0.652- 31 1.62 24 1.62 93 0.518 0.682 0.334- 22 1.62 9 1.62 94 0.425 0.591 0.680- 10 1.69 31 1.76 95 0.559 0.346 0.693- 30 1.61 31 1.62 96 0.542 0.269 0.583- 110 0.98 30 1.65 97 0.829 0.779 0.699- 112 0.97 24 1.64 98 0.121 0.366 0.673- 113 0.98 29 1.62 99 0.175 0.645 0.628- 114 0.97 10 1.63 100 0.666 0.500 0.762- 115 0.98 31 1.66 101 0.410 0.653 0.786- 116 0.99 117 1.05 102 0.101 0.113 0.107- 32 1.00 103 0.198 0.299 0.073- 36 0.97 104 0.094 0.613 0.110- 48 1.00 105 0.208 0.789 0.071- 52 0.97 106 0.591 0.085 0.108- 63 1.00 107 0.687 0.265 0.072- 67 0.97 108 0.591 0.585 0.108- 79 1.00 109 0.693 0.763 0.071- 83 0.97 110 0.615 0.228 0.560- 96 0.98 111 0.081 0.014 0.619- 45 0.98 112 0.768 0.857 0.695- 97 0.97 113 0.149 0.269 0.675- 98 0.98 114 0.119 0.614 0.660- 99 0.97 115 0.762 0.527 0.766- 100 0.98 116 0.498 0.610 0.797- 101 0.99 117 0.405 0.657 0.741- 101 1.05 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 0.302545920 0.087844090 0.608627440 0.098754660 0.396363280 0.149605890 0.091750500 0.380817380 0.462496790 0.349793920 0.369705280 0.228559080 0.343839510 0.347565740 0.536833290 0.127180760 0.630044270 0.381903530 0.377937440 0.623114260 0.306591650 0.332446640 0.591382030 0.618898220 0.111841320 0.894877960 0.146512900 0.086612610 0.874849490 0.463493530 0.357945350 0.870609010 0.228424420 0.344174890 0.838573430 0.539171400 0.623120740 0.172055220 0.386659330 0.867791580 0.097768140 0.308130770 0.813537430 0.121620700 0.616757590 0.594991240 0.367865590 0.148467950 0.598344300 0.423545010 0.460915150 0.845226950 0.346413570 0.229416780 0.836518630 0.352920890 0.535836930 0.630499440 0.677681050 0.385075330 0.874189030 0.603484920 0.305004830 0.816179710 0.656099220 0.651046320 0.602297830 0.868391200 0.147530340 0.588364490 0.923737220 0.463155620 0.855324540 0.849165190 0.226365170 0.839605300 0.856219250 0.544619470 0.965432870 0.387072340 0.650751620 0.542280800 0.217367140 0.650457760 0.577589230 0.509320040 0.701976970 0.069797280 0.016076620 0.103283030 0.079711850 0.029595340 0.438419330 0.299683470 0.241616580 0.268345370 0.302340300 0.186975100 0.552109130 0.152627170 0.269535860 0.107532220 0.154396910 0.277429470 0.414920370 0.416383490 0.490435990 0.267822790 0.357297440 0.437480740 0.595305380 0.463395240 0.309782700 0.184022700 0.446654460 0.375793310 0.480591990 0.220928500 0.436366630 0.194337700 0.196387740 0.406794150 0.513810160 0.265553040 0.071117070 0.356231120 0.150658650 0.071739540 0.637322050 0.012226590 0.145558030 0.336063180 0.896211240 0.230808570 0.658296520 0.049001660 0.521195200 0.109646240 0.069113070 0.527951150 0.431203830 0.306536350 0.743015770 0.268168910 0.378453080 0.687712440 0.564266520 0.164015340 0.763477170 0.106590760 0.142258330 0.779149460 0.412061900 0.419967880 0.993107300 0.268236470 0.374994170 0.943784260 0.591380230 0.474812960 0.810262580 0.185530300 0.438054170 0.871101010 0.483574700 0.231734160 0.935842340 0.192108360 0.185152150 0.864562020 0.519685060 0.275296870 0.578229810 0.358358600 0.026943220 0.643167600 0.326922520 0.924851570 0.539202530 0.679168350 0.556186430 0.988675300 0.104451720 0.573763750 0.081122520 0.441438260 0.815651800 0.195778470 0.256427260 0.784167610 0.200395050 0.555943450 0.648713400 0.237688230 0.108214840 0.657030600 0.325555300 0.410149520 0.877298620 0.445752450 0.283496540 0.920562980 0.428788480 0.585905330 0.973337730 0.330186080 0.185833320 0.944677150 0.327359510 0.487063690 0.714486690 0.406175750 0.194487420 0.704060590 0.436012370 0.514473690 0.757023620 0.098367930 0.359767150 0.667255050 0.097791620 0.650995290 0.506479600 0.186823210 0.337860890 0.393638980 0.148200510 0.662295230 0.552418840 0.489868350 0.105659010 0.586087660 0.579892960 0.438008160 0.824376510 0.696557110 0.251368310 0.835437230 0.718331350 0.585593020 0.652829290 0.736735910 0.107450990 0.646662320 0.831590890 0.410870700 0.887787000 0.945480190 0.281512970 0.886552740 0.978404990 0.593520030 0.983325480 0.835488210 0.182805940 0.934873140 0.829467640 0.485947470 0.724993590 0.910405040 0.191573100 0.691394770 0.907018050 0.519207590 0.774439330 0.622893030 0.359716800 0.669137310 0.578971590 0.652246810 0.518404930 0.682313640 0.334156250 0.425342940 0.591092580 0.679718000 0.558982520 0.345628150 0.693047180 0.541843170 0.268609440 0.583202330 0.829343170 0.778940770 0.698714090 0.121305650 0.365784590 0.673035200 0.175020930 0.644693240 0.628337350 0.665877720 0.500280790 0.762280430 0.410257730 0.653127490 0.785720000 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 0.615090540 0.227734760 0.559826340 0.081111350 0.014438270 0.619021120 0.768341690 0.857461410 0.694893460 0.148703260 0.269157630 0.674691980 0.119356460 0.613561340 0.660248100 0.762231850 0.527078630 0.765896040 0.497885380 0.609811540 0.797183850 0.405414290 0.656790270 0.741028540 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 0.30254592 0.08784409 0.60862744 0.09875466 0.39636328 0.14960589 0.09175050 0.38081738 0.46249679 0.34979392 0.36970528 0.22855908 0.34383951 0.34756574 0.53683329 0.12718076 0.63004427 0.38190353 0.37793744 0.62311426 0.30659165 0.33244664 0.59138203 0.61889822 0.11184132 0.89487796 0.14651290 0.08661261 0.87484949 0.46349353 0.35794535 0.87060901 0.22842442 0.34417489 0.83857343 0.53917140 0.62312074 0.17205522 0.38665933 0.86779158 0.09776814 0.30813077 0.81353743 0.12162070 0.61675759 0.59499124 0.36786559 0.14846795 0.59834430 0.42354501 0.46091515 0.84522695 0.34641357 0.22941678 0.83651863 0.35292089 0.53583693 0.63049944 0.67768105 0.38507533 0.87418903 0.60348492 0.30500483 0.81617971 0.65609922 0.65104632 0.60229783 0.86839120 0.14753034 0.58836449 0.92373722 0.46315562 0.85532454 0.84916519 0.22636517 0.83960530 0.85621925 0.54461947 0.96543287 0.38707234 0.65075162 0.54228080 0.21736714 0.65045776 0.57758923 0.50932004 0.70197697 0.06979728 0.01607662 0.10328303 0.07971185 0.02959534 0.43841933 0.29968347 0.24161658 0.26834537 0.30234030 0.18697510 0.55210913 0.15262717 0.26953586 0.10753222 0.15439691 0.27742947 0.41492037 0.41638349 0.49043599 0.26782279 0.35729744 0.43748074 0.59530538 0.46339524 0.30978270 0.18402270 0.44665446 0.37579331 0.48059199 0.22092850 0.43636663 0.19433770 0.19638774 0.40679415 0.51381016 0.26555304 0.07111707 0.35623112 0.15065865 0.07173954 0.63732205 0.01222659 0.14555803 0.33606318 0.89621124 0.23080857 0.65829652 0.04900166 0.52119520 0.10964624 0.06911307 0.52795115 0.43120383 0.30653635 0.74301577 0.26816891 0.37845308 0.68771244 0.56426652 0.16401534 0.76347717 0.10659076 0.14225833 0.77914946 0.41206190 0.41996788 0.99310730 0.26823647 0.37499417 0.94378426 0.59138023 0.47481296 0.81026258 0.18553030 0.43805417 0.87110101 0.48357470 0.23173416 0.93584234 0.19210836 0.18515215 0.86456202 0.51968506 0.27529687 0.57822981 0.35835860 0.02694322 0.64316760 0.32692252 0.92485157 0.53920253 0.67916835 0.55618643 0.98867530 0.10445172 0.57376375 0.08112252 0.44143826 0.81565180 0.19577847 0.25642726 0.78416761 0.20039505 0.55594345 0.64871340 0.23768823 0.10821484 0.65703060 0.32555530 0.41014952 0.87729862 0.44575245 0.28349654 0.92056298 0.42878848 0.58590533 0.97333773 0.33018608 0.18583332 0.94467715 0.32735951 0.48706369 0.71448669 0.40617575 0.19448742 0.70406059 0.43601237 0.51447369 0.75702362 0.09836793 0.35976715 0.66725505 0.09779162 0.65099529 0.50647960 0.18682321 0.33786089 0.39363898 0.14820051 0.66229523 0.55241884 0.48986835 0.10565901 0.58608766 0.57989296 0.43800816 0.82437651 0.69655711 0.25136831 0.83543723 0.71833135 0.58559302 0.65282929 0.73673591 0.10745099 0.64666232 0.83159089 0.41087070 0.88778700 0.94548019 0.28151297 0.88655274 0.97840499 0.59352003 0.98332548 0.83548821 0.18280594 0.93487314 0.82946764 0.48594747 0.72499359 0.91040504 0.19157310 0.69139477 0.90701805 0.51920759 0.77443933 0.62289303 0.35971680 0.66913731 0.57897159 0.65224681 0.51840493 0.68231364 0.33415625 0.42534294 0.59109258 0.67971800 0.55898252 0.34562815 0.69304718 0.54184317 0.26860944 0.58320233 0.82934317 0.77894077 0.69871409 0.12130565 0.36578459 0.67303520 0.17502093 0.64469324 0.62833735 0.66587772 0.50028079 0.76228043 0.41025773 0.65312749 0.78572000 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 0.61509054 0.22773476 0.55982634 0.08111135 0.01443827 0.61902112 0.76834169 0.85746141 0.69489346 0.14870326 0.26915763 0.67469198 0.11935646 0.61356134 0.66024810 0.76223185 0.52707863 0.76589604 0.49788538 0.60981154 0.79718385 0.40541429 0.65679027 0.74102854 position of ions in cartesian coordinates (Angst): 1.23144282 1.25623588 9.04180533 3.62532164 1.19678140 7.19419868 2.94810426 0.85598092 14.25872890 0.96229701 3.86229064 3.50491892 0.89404623 3.71080641 10.83522680 3.40850389 3.60252655 5.35460899 3.35048221 3.38679179 12.57675853 1.23929002 6.13935298 8.94711369 3.68274336 6.07182475 7.18273107 3.23946644 5.76261574 14.49934945 1.08981761 8.71997720 3.43245734 0.84398099 8.52481338 10.85857810 3.48793403 8.48349279 5.35145422 3.35375026 8.17132785 12.63153502 6.07188789 1.67656112 9.05853105 8.45603885 0.95268404 7.21878908 7.92736905 1.18511102 14.44919946 5.79778504 3.58460003 3.47825962 5.83045833 4.12715811 10.79817264 8.23616187 3.37556468 5.37470291 8.15130522 3.43897409 12.55341613 6.14378830 6.60354101 9.02142161 8.51837765 5.88055018 7.14555556 7.95311627 6.39324075 15.25250485 5.86898279 8.46188174 3.45629360 5.73321187 9.00119107 10.85066166 8.33455602 8.27453734 5.30321077 8.18138272 8.34327436 12.75917066 9.40748682 3.77175674 15.24560071 5.28415765 2.11809497 15.23871625 5.62821429 4.96297745 16.44569182 0.68012703 0.15665573 2.41968178 0.77673777 0.28838646 10.27114777 2.92021163 2.35438927 6.28670946 2.94610063 1.82194521 12.93463602 1.48724799 2.62644367 2.51923044 1.50449290 2.70336153 9.72062165 4.05737397 4.77896523 6.27446662 3.48162059 4.26295232 13.94662394 4.51547151 3.01862176 4.31122493 4.35234399 3.66185027 11.25915535 2.15279800 4.25209608 4.55288145 1.91366498 3.96393237 12.03738001 2.58763380 0.69298749 8.34566869 1.46806610 0.69905303 14.93097704 0.11913981 1.41836402 7.87318064 8.73296911 2.24907256 15.42236022 0.47748786 5.07869281 2.56875702 0.67345987 5.14452495 10.10210534 2.98698829 7.24018343 6.28257541 3.68776792 6.70129008 13.21945547 1.59821796 7.43956586 2.49717422 1.38621069 7.59228167 9.65365433 4.09230141 9.67715533 6.28415818 3.65406319 9.19653584 13.85466679 4.62672942 7.89545786 4.34654450 4.26854001 8.48828699 11.32903333 2.25809181 9.11914723 4.50065318 1.80418180 8.42456898 12.17501529 2.68258080 5.63445630 8.39551061 0.26254336 6.26723091 7.65903618 9.01204965 5.25416200 15.91133877 5.41965855 9.63396850 2.44706147 5.59093758 0.79048379 10.34187430 7.94797215 1.90772806 6.00749579 7.64118013 1.95271349 13.02446524 6.32127096 2.31611017 2.53522264 6.40231642 3.17231502 9.60885171 8.54867849 4.34355451 6.64166622 8.97026026 4.17825216 13.72640258 9.48451431 3.21743882 4.35364355 9.20523645 3.18989582 11.41077227 6.96218694 3.95790648 4.55638904 6.86059169 4.24864406 12.05292498 7.37668040 0.95852859 8.42850966 6.50194673 0.95291284 15.25130934 4.93529930 1.82046514 7.91529682 3.83574419 1.44411319 15.51604071 5.38294595 4.77343396 2.47534548 5.71102571 5.65066257 10.26151501 8.03298851 6.78747538 5.88897633 8.14076771 6.99965054 13.71908588 6.36137751 7.17899046 2.51732741 6.30128458 8.10328774 9.62574728 8.65088062 9.21306153 6.59519578 8.63885360 9.53389131 13.90479734 9.58183814 8.14126447 4.28271906 9.10970304 8.08259811 11.38462182 7.06456954 8.87127804 4.48811328 6.73717189 8.83827412 12.16382927 7.54638465 6.06966901 8.42733008 6.52028807 5.64168444 15.28062955 5.05150353 6.64868245 7.82850569 4.14467772 5.75979525 15.92421579 5.44690455 3.36791129 16.23648756 5.27989324 2.61741634 13.66307756 8.08138524 7.59024812 16.36925011 1.18204107 3.56432210 15.76765329 1.70545995 6.28209723 14.72048637 6.48852558 4.87489611 17.85846198 3.99768260 6.36428326 18.40759673 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 5.99363905 2.21912038 13.11543235 0.79037495 0.14069112 14.50222871 7.48696730 8.35537837 16.27974161 1.44901215 2.62275808 15.80646781 1.16304754 5.97873804 15.46808121 7.42743106 5.13602284 17.94316734 4.85155447 5.94219879 18.67616814 3.95048657 6.39997456 17.36057951 -------------------------------------------------------------------------------------------------------- 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 426163. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12097. 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 1364 (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) : 0.4232208E+04 (-0.2385997E+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 = 45912.40629726 -Hartree energ DENC = -76025.57221656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.75255241 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01941518 eigenvalues EBANDS = -1927.45747769 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4232.20848701 eV energy without entropy = 4232.18907183 energy(sigma->0) = 4232.20201528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4660909E+04 (-0.4566286E+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 = 45912.40629726 -Hartree energ DENC = -76025.57221656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.75255241 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01532313 eigenvalues EBANDS = -6588.36234597 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.70047332 eV energy without entropy = -428.71579645 energy(sigma->0) = -428.70558103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5133167E+03 (-0.5110525E+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 = 45912.40629726 -Hartree energ DENC = -76025.57221656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.75255241 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01159788 eigenvalues EBANDS = -7101.67528648 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.01713908 eV energy without entropy = -942.02873696 energy(sigma->0) = -942.02100504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1229698E+02 (-0.1225001E+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 = 45912.40629726 -Hartree energ DENC = -76025.57221656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.75255241 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01159605 eigenvalues EBANDS = -7113.97226932 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.31412376 eV energy without entropy = -954.32571981 energy(sigma->0) = -954.31798911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4044823E+00 (-0.4039118E+00) number of electron 560.0000044 magnetization augmentation part 51.8789409 magnetization Broyden mixing: rms(total) = 0.81125E+01 rms(broyden)= 0.81068E+01 rms(prec ) = 0.84248E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45912.40629726 -Hartree energ DENC = -76025.57221656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.75255241 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01159604 eigenvalues EBANDS = -7114.37675164 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.71860608 eV energy without entropy = -954.73020213 energy(sigma->0) = -954.72247143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1081255E+03 (-0.4708791E+02) number of electron 560.0000042 magnetization augmentation part 42.2218547 magnetization Broyden mixing: rms(total) = 0.37565E+01 rms(broyden)= 0.37542E+01 rms(prec ) = 0.37892E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1326 1.1326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45912.40629726 -Hartree energ DENC = -77330.48562947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.61608650 PAW double counting = 45830.39591982 -45433.72211534 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5761.53244737 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59312172 eV energy without entropy = -846.60471760 energy(sigma->0) = -846.59698702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4594909E+00 (-0.1433276E+01) number of electron 560.0000044 magnetization augmentation part 41.5478932 magnetization Broyden mixing: rms(total) = 0.14583E+01 rms(broyden)= 0.14581E+01 rms(prec ) = 0.14863E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2759 1.2759 1.2759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45912.40629726 -Hartree energ DENC = -77537.01452855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.60394682 PAW double counting = 65351.74155535 -64954.70257475 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -5565.89709380 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13363077 eV energy without entropy = -846.14522669 energy(sigma->0) = -846.13749608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3281183E+00 (-0.9661723E-01) number of electron 560.0000044 magnetization augmentation part 41.7577967 magnetization Broyden mixing: rms(total) = 0.59583E+00 rms(broyden)= 0.59581E+00 rms(prec ) = 0.61306E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5585 1.0861 1.0861 2.5032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45912.40629726 -Hartree energ DENC = -77634.26660548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.53269761 PAW double counting = 75283.10580100 -74886.11652063 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -5472.19594917 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.80551250 eV energy without entropy = -845.81710841 energy(sigma->0) = -845.80937780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.4217838E-01 (-0.4150066E-01) number of electron 560.0000043 magnetization augmentation part 41.6829512 magnetization Broyden mixing: rms(total) = 0.85662E-01 rms(broyden)= 0.85615E-01 rms(prec ) = 0.96176E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4901 2.5195 1.0339 1.0339 1.3729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45912.40629726 -Hartree energ DENC = -77759.27541187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.41317457 PAW double counting = 83103.84720608 -82707.42548314 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -5352.45788394 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.76333412 eV energy without entropy = -845.77493003 energy(sigma->0) = -845.76719942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.5764689E-02 (-0.7198415E-02) number of electron 560.0000044 magnetization augmentation part 41.6426213 magnetization Broyden mixing: rms(total) = 0.60545E-01 rms(broyden)= 0.60517E-01 rms(prec ) = 0.68782E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3735 2.5513 1.6222 1.0229 1.0229 0.6480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45912.40629726 -Hartree energ DENC = -77781.97732204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.93274046 PAW double counting = 82678.22855048 -82281.77081624 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5330.31731563 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.76909881 eV energy without entropy = -845.78069472 energy(sigma->0) = -845.77296411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.8635153E-03 (-0.6483443E-03) number of electron 560.0000044 magnetization augmentation part 41.6544521 magnetization Broyden mixing: rms(total) = 0.34595E-01 rms(broyden)= 0.34592E-01 rms(prec ) = 0.43483E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4656 2.5167 2.2192 1.0247 1.0247 1.0041 1.0041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45912.40629726 -Hartree energ DENC = -77793.12111324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.04747563 PAW double counting = 82471.43900003 -82074.90342669 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -5319.36523519 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.76823529 eV energy without entropy = -845.77983121 energy(sigma->0) = -845.77210060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.2615912E-04 (-0.6810628E-03) number of electron 560.0000043 magnetization augmentation part 41.6549439 magnetization Broyden mixing: rms(total) = 0.11725E-01 rms(broyden)= 0.11713E-01 rms(prec ) = 0.21179E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4956 2.9357 2.5178 1.1418 1.1418 0.9070 0.9125 0.9125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45912.40629726 -Hartree energ DENC = -77810.86175108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.19559696 PAW double counting = 82146.02325111 -81749.41963911 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -5301.84073118 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.76820913 eV energy without entropy = -845.77980505 energy(sigma->0) = -845.77207444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.2434476E-02 (-0.4418140E-03) number of electron 560.0000043 magnetization augmentation part 41.6597692 magnetization Broyden mixing: rms(total) = 0.13531E-01 rms(broyden)= 0.13526E-01 rms(prec ) = 0.17853E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5030 3.1105 2.5468 1.1524 1.1524 1.1460 1.1460 0.8851 0.8851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45912.40629726 -Hartree energ DENC = -77824.25115901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.27121187 PAW double counting = 82039.73308998 -81643.08057132 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -5288.57827929 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.77064361 eV energy without entropy = -845.78223953 energy(sigma->0) = -845.77450891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.3716715E-02 (-0.3116568E-03) number of electron 560.0000044 magnetization augmentation part 41.6591978 magnetization Broyden mixing: rms(total) = 0.94259E-02 rms(broyden)= 0.94166E-02 rms(prec ) = 0.12362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5940 3.4285 2.4340 2.1824 1.1748 1.1748 0.9132 1.0242 1.0073 1.0073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45912.40629726 -Hartree energ DENC = -77832.34007861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.29943837 PAW double counting = 82087.64413883 -81690.99055547 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -5280.52236761 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.77436032 eV energy without entropy = -845.78595624 energy(sigma->0) = -845.77822563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.4546318E-02 (-0.1318614E-03) number of electron 560.0000043 magnetization augmentation part 41.6573114 magnetization Broyden mixing: rms(total) = 0.41054E-02 rms(broyden)= 0.40989E-02 rms(prec ) = 0.58351E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6987 4.6995 2.7450 2.4889 1.0967 1.0967 1.0793 1.0793 0.9086 0.9086 0.8845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45912.40629726 -Hartree energ DENC = -77841.24109941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.33445716 PAW double counting = 82183.80845448 -81787.16301194 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -5271.65277111 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.77890664 eV energy without entropy = -845.79050256 energy(sigma->0) = -845.78277195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.2156702E-02 (-0.3954764E-04) number of electron 560.0000043 magnetization augmentation part 41.6561825 magnetization Broyden mixing: rms(total) = 0.38260E-02 rms(broyden)= 0.38249E-02 rms(prec ) = 0.45184E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7143 5.2941 2.8141 2.4741 1.0285 1.0285 1.0390 1.0390 1.1887 1.1291 0.8889 0.9339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45912.40629726 -Hartree energ DENC = -77845.55347874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.34010332 PAW double counting = 82198.00196308 -81801.36005654 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -5267.34465864 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.78106334 eV energy without entropy = -845.79265926 energy(sigma->0) = -845.78492865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1068814E-02 (-0.2677672E-04) number of electron 560.0000044 magnetization augmentation part 41.6562276 magnetization Broyden mixing: rms(total) = 0.27052E-02 rms(broyden)= 0.27029E-02 rms(prec ) = 0.31629E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7182 5.6531 2.8139 2.4568 1.3399 1.3399 0.9962 0.9962 1.1820 1.0628 1.0628 0.8577 0.8577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45912.40629726 -Hartree energ DENC = -77846.83301201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.33648116 PAW double counting = 82185.28579125 -81788.64458787 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -5266.06186887 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.78213216 eV energy without entropy = -845.79372808 energy(sigma->0) = -845.78599746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2598 total energy-change (2. order) :-0.7162606E-03 (-0.3486693E-05) number of electron 560.0000043 magnetization augmentation part 41.6565468 magnetization Broyden mixing: rms(total) = 0.13875E-02 rms(broyden)= 0.13872E-02 rms(prec ) = 0.17630E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8632 6.8449 3.1776 2.5061 2.5061 1.1901 1.1901 1.0531 1.0531 0.8840 0.9479 0.9479 0.9601 0.9601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45912.40629726 -Hartree energ DENC = -77847.51305333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.33306722 PAW double counting = 82175.14804562 -81778.50718160 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -5265.37879050 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.78284842 eV energy without entropy = -845.79444434 energy(sigma->0) = -845.78671372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2679 total energy-change (2. order) :-0.5956712E-03 (-0.3884685E-05) number of electron 560.0000043 magnetization augmentation part 41.6567739 magnetization Broyden mixing: rms(total) = 0.71471E-03 rms(broyden)= 0.71403E-03 rms(prec ) = 0.86343E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8500 7.1333 3.3343 2.5714 2.4709 1.2359 1.2359 0.9810 0.9810 1.0269 1.0269 0.8695 0.8695 1.0819 1.0819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45912.40629726 -Hartree energ DENC = -77848.25031647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.33096645 PAW double counting = 82168.37228745 -81771.73233233 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -5264.63911337 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.78344409 eV energy without entropy = -845.79504001 energy(sigma->0) = -845.78730940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2697 total energy-change (2. order) :-0.9494121E-04 (-0.3149233E-05) number of electron 560.0000043 magnetization augmentation part 41.6566173 magnetization Broyden mixing: rms(total) = 0.65844E-03 rms(broyden)= 0.65727E-03 rms(prec ) = 0.73973E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7991 7.3146 3.4096 2.7697 2.4708 1.2748 1.2748 0.9794 0.9794 1.1196 1.1196 0.9455 0.9455 0.8918 0.8918 0.5995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45912.40629726 -Hartree energ DENC = -77848.34901651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.33276402 PAW double counting = 82170.04222867 -81773.40202911 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -5264.54255027 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.78353903 eV energy without entropy = -845.79513495 energy(sigma->0) = -845.78740434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.4491185E-04 (-0.3009263E-06) number of electron 560.0000043 magnetization augmentation part 41.6567071 magnetization Broyden mixing: rms(total) = 0.55665E-03 rms(broyden)= 0.55661E-03 rms(prec ) = 0.60824E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8178 7.4636 3.6501 2.7871 2.4442 1.5758 0.9654 0.9654 1.2305 1.2305 1.0218 1.0218 1.0688 1.0688 0.8644 0.8634 0.8634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45912.40629726 -Hartree energ DENC = -77848.38711492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.33293654 PAW double counting = 82169.29154323 -81772.65037768 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -5264.50563528 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.78358394 eV energy without entropy = -845.79517986 energy(sigma->0) = -845.78744925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.2950562E-04 (-0.2697050E-06) number of electron 560.0000043 magnetization augmentation part 41.6567484 magnetization Broyden mixing: rms(total) = 0.21906E-03 rms(broyden)= 0.21886E-03 rms(prec ) = 0.25448E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8956 7.8727 4.6348 2.9036 2.5013 2.1637 0.9778 0.9778 1.2401 1.2401 0.9716 0.9716 1.0034 1.0034 1.0290 1.0290 0.8525 0.8525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45912.40629726 -Hartree energ DENC = -77848.42357877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.33322367 PAW double counting = 82171.05250324 -81774.41070616 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -5264.47011961 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.78361345 eV energy without entropy = -845.79520937 energy(sigma->0) = -845.78747875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1066632E-04 (-0.1448169E-06) number of electron 560.0000043 magnetization augmentation part 41.6567067 magnetization Broyden mixing: rms(total) = 0.12404E-03 rms(broyden)= 0.12388E-03 rms(prec ) = 0.14274E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8689 7.8527 4.7715 2.8747 2.4928 2.3530 1.3305 1.3305 0.9790 0.9790 1.0501 1.0501 1.0600 1.0600 0.9787 0.9787 0.8322 0.8332 0.8332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45912.40629726 -Hartree energ DENC = -77848.46997786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.33397315 PAW double counting = 82171.42944839 -81774.78743712 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -5264.42469485 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.78362411 eV energy without entropy = -845.79522004 energy(sigma->0) = -845.78748942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.2179979E-05 (-0.5483507E-07) number of electron 560.0000043 magnetization augmentation part 41.6567067 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45912.40629726 -Hartree energ DENC = -77848.48502055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.33421095 PAW double counting = 82171.80673282 -81775.16484781 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -5264.40976588 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.78362629 eV energy without entropy = -845.79522222 energy(sigma->0) = -845.78749160 -------------------------------------------------------------------------------------------------------- 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 -90.2790 2 -90.2819 3 -90.1982 4 -89.9547 5 -90.0442 6 -90.2133 7 -90.3641 8 -90.1702 9 -90.2285 10 -90.2481 11 -89.9282 12 -90.4019 13 -90.2012 14 -90.2716 15 -90.4260 16 -90.2636 17 -91.1786 18 -89.9682 19 -90.3559 20 -90.1849 21 -90.4487 22 -90.2191 23 -90.1601 24 -90.7168 25 -89.9480 26 -90.5397 27 -90.1796 28 -91.2141 29 -90.8125 30 -90.6339 31 -91.0564 32 -75.4468 33 -76.2752 34 -76.1387 35 -75.9772 36 -76.4602 37 -76.0915 38 -76.1330 39 -75.8380 40 -76.0574 41 -76.1993 42 -76.0663 43 -75.6881 44 -76.1715 45 -76.2883 46 -76.1743 47 -76.7405 48 -75.4747 49 -75.9681 50 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0.088658 1.08982 8.71998 3.43246 -0.001763 -0.010253 -0.027363 0.84398 8.52481 10.85858 0.353431 -0.129998 -0.034166 3.48793 8.48349 5.35145 -0.012953 -0.029765 -0.075442 3.35375 8.17133 12.63154 0.004227 0.000516 -0.023377 6.07189 1.67656 9.05853 0.012666 -0.050787 -0.191369 8.45604 0.95268 7.21879 0.076769 -0.026681 -0.091861 7.92737 1.18511 14.44920 -0.113634 0.044813 0.035882 5.79779 3.58460 3.47826 0.035289 -0.019981 -0.002363 5.83046 4.12716 10.79817 -0.339827 0.840894 -0.242901 8.23616 3.37556 5.37470 0.017418 0.054913 -0.073446 8.15131 3.43897 12.55342 0.044823 0.021528 -0.000773 6.14379 6.60354 9.02142 -0.065173 -0.078246 0.122730 8.51838 5.88055 7.14556 0.054377 0.022449 0.033435 7.95312 6.39324 15.25250 0.566405 0.269991 -0.063596 5.86898 8.46188 3.45629 0.037370 0.000082 0.013278 5.73321 9.00119 10.85066 0.287998 -0.634147 0.546183 8.33456 8.27454 5.30321 0.004001 0.005237 -0.098426 8.18138 8.34327 12.75917 0.045059 -0.079883 0.031774 9.40749 3.77176 15.24560 -0.017778 0.064673 -0.050448 5.28416 2.11809 15.23872 -0.034659 -0.387632 -0.385403 5.62821 4.96298 16.44569 -0.821382 0.028070 -1.113416 0.68013 0.15666 2.41968 -0.010655 -0.015146 0.013661 0.77674 0.28839 10.27115 -0.123372 0.005999 -0.073394 2.92021 2.35439 6.28671 0.004526 0.011421 0.027979 2.94610 1.82195 12.93464 -0.016200 -0.035984 0.040341 1.48725 2.62644 2.51923 0.006271 0.037845 0.005106 1.50449 2.70336 9.72062 -0.028989 -0.153520 -0.078195 4.05737 4.77897 6.27447 0.022614 -0.074827 -0.014196 3.48162 4.26295 13.94662 0.087592 -0.063444 0.067828 4.51547 3.01862 4.31122 0.033339 -0.021210 0.004078 4.35234 3.66185 11.25916 -0.538086 -0.661187 1.333436 2.15280 4.25210 4.55288 -0.042635 0.021090 0.011926 1.91366 3.96393 12.03738 0.040383 -0.005294 -0.029905 2.58763 0.69299 8.34567 0.027927 -0.004776 -0.025429 1.46807 0.69905 14.93098 0.055457 0.007963 -0.072877 0.11914 1.41836 7.87318 -0.039694 0.026479 -0.033489 8.73297 2.24907 15.42236 -0.061204 0.007578 0.023293 0.47749 5.07869 2.56876 -0.005974 -0.013724 0.018150 0.67346 5.14452 10.10211 -0.266444 0.161423 -0.455918 2.98699 7.24018 6.28258 -0.015078 0.050801 -0.013027 3.68777 6.70129 13.21946 0.257798 -0.061930 0.254660 1.59822 7.43957 2.49717 0.003535 -0.001871 0.015020 1.38621 7.59228 9.65365 -0.030017 0.127042 0.047078 4.09230 9.67716 6.28416 0.019510 -0.030730 0.015840 3.65406 9.19654 13.85467 0.002669 0.051798 0.026739 4.62673 7.89546 4.34654 0.015309 0.003337 0.024293 4.26854 8.48829 11.32903 0.150959 -0.020646 -0.090959 2.25809 9.11915 4.50065 -0.021574 0.025936 0.023931 1.80418 8.42457 12.17502 0.068993 -0.098424 -0.025601 2.68258 5.63446 8.39551 0.060668 0.023341 -0.071604 0.26254 6.26723 7.65904 -0.011452 0.063869 -0.078939 9.01205 5.25416 15.91134 -0.180746 -0.076485 -0.040861 5.41966 9.63397 2.44706 0.010633 -0.013699 0.007407 5.59094 0.79048 10.34187 0.080350 -0.048973 0.231046 7.94797 1.90773 6.00750 -0.027356 0.027808 0.033246 7.64118 1.95271 13.02447 0.023516 0.004488 0.024992 6.32127 2.31611 2.53522 -0.016894 0.022332 0.004113 6.40232 3.17232 9.60885 0.086257 -0.052863 0.188597 8.54868 4.34355 6.64167 -0.013220 -0.089440 -0.038559 8.97026 4.17825 13.72640 0.012978 0.008277 0.030390 9.48451 3.21744 4.35364 0.054286 -0.031623 -0.005992 9.20524 3.18990 11.41077 1.064640 -0.319261 -1.734865 6.96219 3.95791 4.55639 -0.044936 0.013754 0.007943 6.86059 4.24864 12.05292 0.071513 -0.010744 0.030581 7.37668 0.95853 8.42851 -0.085824 0.025416 0.074035 6.50195 0.95291 15.25131 -0.050372 0.299404 0.064536 4.93530 1.82047 7.91530 0.071256 0.016464 0.078981 3.83574 1.44411 15.51604 -0.061142 0.001680 -0.051644 5.38295 4.77343 2.47535 -0.006388 -0.001473 -0.012981 5.71103 5.65066 10.26152 -0.185056 0.069783 -0.344839 8.03299 6.78748 5.88898 -0.032927 0.041701 -0.002008 8.14077 6.99965 13.71909 0.038516 0.055775 -0.044533 6.36138 7.17899 2.51733 0.011654 0.016760 0.008251 6.30128 8.10329 9.62575 -0.002025 0.117153 -0.052527 8.65088 9.21306 6.59520 0.009786 -0.029235 0.012606 8.63885 9.53389 13.90480 -0.020941 0.024850 0.023428 9.58184 8.14126 4.28272 0.063713 -0.026194 0.009861 9.10970 8.08260 11.38462 -0.793053 0.366936 1.722331 7.06457 8.87128 4.48811 -0.058846 0.041089 -0.007613 6.73717 8.83827 12.16383 0.067391 -0.019972 0.030089 7.54638 6.06967 8.42733 -0.019570 -0.008771 -0.009362 6.52029 5.64168 15.28063 0.457888 0.165782 -0.531981 5.05150 6.64868 7.82851 0.004328 0.020983 -0.049970 4.14468 5.75980 15.92422 0.687070 -0.506892 0.171648 5.44690 3.36791 16.23649 -0.104012 -0.580312 -0.141390 5.27989 2.61742 13.66308 0.030727 0.010287 -0.043129 8.08139 7.59025 16.36925 -0.098716 -0.076527 -0.040440 1.18204 3.56432 15.76765 0.064045 0.002756 0.005150 1.70546 6.28210 14.72049 0.337468 0.079377 0.286405 6.48853 4.87490 17.85846 -0.677332 0.680766 0.239426 3.99768 6.36428 18.40760 0.237704 -0.000482 -1.094784 0.98784 1.10046 2.51593 0.002825 -0.016072 -0.012401 1.92887 2.91052 1.70251 0.007226 -0.015415 -0.003048 0.91756 5.97300 2.56970 0.009603 0.009422 -0.009857 2.02938 7.68826 1.66312 0.000329 -0.015245 0.006777 5.75480 0.82636 2.53414 0.003251 -0.014463 -0.027128 6.69750 2.58163 1.68004 0.000161 -0.011463 0.003618 5.75744 5.69562 2.54052 0.013252 0.016805 -0.009984 6.75099 7.43171 1.66419 0.004231 -0.019236 0.006166 5.99364 2.21912 13.11543 -0.042888 -0.026123 0.047467 0.79037 0.14069 14.50223 -0.028762 -0.013196 0.002131 7.48697 8.35538 16.27974 0.038145 -0.017174 0.016686 1.44901 2.62276 15.80647 0.014719 -0.022359 -0.000451 1.16305 5.97874 15.46808 0.074060 -0.053332 0.212625 7.42743 5.13602 17.94317 -0.424771 0.284283 -0.264805 4.85155 5.94220 18.67617 -0.523992 0.413749 -0.232937 3.95049 6.39997 17.36058 0.042759 -0.098056 2.310027 ----------------------------------------------------------------------------------- total drift: 0.084584 0.062968 0.058194 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.7836262931 eV energy without entropy= -845.7952222156 energy(sigma->0) = -845.78749160 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.630 0.983 0.499 2.112 4 0.627 0.982 0.503 2.113 5 0.624 0.996 0.530 2.150 6 0.619 0.975 0.509 2.103 7 0.605 0.925 0.471 2.001 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.618 0.947 0.475 2.040 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.516 2.118 13 0.619 0.975 0.508 2.102 14 0.623 0.986 0.516 2.125 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.948 0.472 2.040 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.131 20 0.617 0.981 0.519 2.118 21 0.636 1.032 0.557 2.225 22 0.619 0.989 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.620 0.945 0.468 2.033 25 0.629 0.982 0.500 2.112 26 0.616 0.967 0.503 2.085 27 0.617 0.981 0.518 2.116 28 0.600 0.895 0.436 1.931 29 0.623 0.956 0.473 2.052 30 0.626 0.972 0.491 2.089 31 0.612 0.921 0.454 1.986 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.978 0.006 4.219 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.235 3.005 0.006 4.247 40 1.235 2.990 0.006 4.230 41 1.234 2.975 0.005 4.214 42 1.234 2.991 0.005 4.230 43 1.237 3.005 0.006 4.249 44 1.235 2.991 0.006 4.232 45 1.240 2.969 0.010 4.218 46 1.230 3.005 0.005 4.240 47 1.236 2.960 0.006 4.201 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 4.227 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 2.989 0.007 4.237 56 1.235 2.991 0.006 4.231 57 1.232 3.000 0.005 4.237 58 1.234 2.992 0.005 4.231 59 1.233 2.992 0.005 4.230 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.944 0.006 4.191 63 1.239 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.990 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 2.996 0.007 4.244 71 1.230 3.006 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.998 0.006 4.242 75 1.232 3.005 0.005 4.242 76 1.241 2.945 0.007 4.193 77 1.231 3.005 0.005 4.241 78 1.243 2.971 0.008 4.222 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 1.229 2.970 0.004 4.204 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 2.949 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.959 0.006 4.203 89 1.233 2.995 0.005 4.233 90 1.230 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.242 2.996 0.007 4.244 93 1.231 3.007 0.005 4.242 94 1.236 2.934 0.004 4.174 95 1.231 3.007 0.005 4.244 96 1.245 2.982 0.010 4.238 97 1.244 2.952 0.011 4.207 98 1.246 2.958 0.011 4.215 99 1.243 2.961 0.010 4.214 100 1.238 2.956 0.009 4.203 101 1.250 2.903 0.012 4.165 102 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 0.151 0.006 0.000 0.157 115 0.147 0.006 0.000 0.153 116 0.151 0.005 0.000 0.157 117 0.133 0.005 0.000 0.138 -------------------------------------------------- tot 108.08 239.17 16.05 363.30 total amount of memory used by VASP MPI-rank0 426163. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12097. 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): 1067.349 User time (sec): 876.993 System time (sec): 190.356 Elapsed time (sec): 1067.979 Maximum memory used (kb): 943392. Average memory used (kb): N/A Minor page faults: 305854 Major page faults: 0 Voluntary context switches: 23592