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 2025.06.30 23:57:34 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 0.127 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.373 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.093 0.380 0.462- 43 1.59 37 1.62 49 1.63 72 1.63 6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.344 0.346 0.536- 43 1.64 39 1.64 35 1.66 41 1.67 8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.329 0.591 0.618- 39 1.62 99 1.64 51 1.64 94 1.70 11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.63 13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.345 0.839 0.539- 57 1.62 51 1.62 55 1.63 59 1.63 15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.814 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.599 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.838 0.353 0.536- 72 1.58 74 1.60 70 1.61 66 1.64 22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.818 0.656 0.651- 92 1.63 97 1.64 82 1.66 62 1.68 25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.841 0.855 0.545- 90 1.64 82 1.64 88 1.68 86 1.72 29 0.965 0.387 0.651- 98 1.63 70 1.63 62 1.66 47 1.67 30 0.543 0.215 0.649- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.571 0.511 0.699- 92 1.64 95 1.65 100 1.69 94 1.71 32 0.071 0.016 0.103- 102 1.00 11 1.61 33 0.081 0.029 0.438- 12 1.62 1 1.63 34 0.301 0.241 0.268- 2 1.63 6 1.63 35 0.301 0.186 0.552- 3 1.64 7 1.66 36 0.154 0.269 0.107- 103 0.97 4 1.67 37 0.155 0.277 0.415- 1 1.62 5 1.62 38 0.417 0.490 0.268- 9 1.62 6 1.63 39 0.358 0.437 0.595- 10 1.62 7 1.64 40 0.464 0.309 0.184- 6 1.63 18 1.63 41 0.448 0.375 0.481- 19 1.62 7 1.67 42 0.222 0.436 0.194- 6 1.63 4 1.63 43 0.197 0.407 0.513- 5 1.59 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.152 0.070 0.638- 111 0.98 3 1.63 46 0.013 0.145 0.336- 16 1.62 1 1.62 47 0.897 0.230 0.658- 17 1.65 29 1.67 48 0.050 0.521 0.110- 104 1.00 4 1.61 49 0.070 0.527 0.431- 5 1.63 8 1.63 50 0.307 0.742 0.268- 9 1.63 13 1.63 51 0.378 0.687 0.564- 14 1.62 10 1.64 52 0.165 0.763 0.107- 105 0.97 11 1.67 53 0.143 0.779 0.412- 12 1.62 8 1.62 54 0.421 0.993 0.268- 2 1.63 13 1.63 55 0.376 0.944 0.591- 3 1.62 14 1.63 56 0.476 0.810 0.185- 13 1.63 25 1.63 57 0.439 0.871 0.484- 14 1.62 26 1.62 58 0.233 0.935 0.192- 13 1.62 11 1.63 59 0.186 0.864 0.520- 12 1.63 14 1.63 60 0.276 0.578 0.358- 8 1.63 9 1.63 61 0.028 0.643 0.327- 23 1.62 8 1.62 62 0.922 0.537 0.679- 29 1.66 24 1.68 63 0.557 0.988 0.104- 106 1.00 25 1.61 64 0.575 0.081 0.441- 26 1.62 15 1.63 65 0.817 0.195 0.256- 16 1.62 20 1.62 66 0.785 0.200 0.556- 21 1.64 17 1.64 67 0.650 0.237 0.108- 107 0.97 18 1.67 68 0.658 0.325 0.410- 15 1.63 19 1.63 69 0.878 0.445 0.283- 23 1.62 20 1.62 70 0.922 0.428 0.586- 21 1.61 29 1.63 71 0.974 0.330 0.186- 20 1.62 4 1.62 72 0.946 0.327 0.487- 21 1.58 5 1.63 73 0.715 0.406 0.194- 20 1.62 18 1.63 74 0.705 0.435 0.514- 21 1.60 19 1.63 75 0.758 0.098 0.360- 15 1.62 16 1.62 76 0.668 0.098 0.651- 17 1.65 30 1.67 77 0.507 0.186 0.338- 15 1.62 2 1.62 78 0.393 0.150 0.662- 30 1.62 3 1.64 79 0.553 0.489 0.106- 108 1.00 18 1.61 80 0.587 0.579 0.438- 19 1.62 22 1.62 81 0.825 0.696 0.251- 23 1.62 27 1.63 82 0.837 0.718 0.585- 28 1.64 24 1.66 83 0.654 0.736 0.107- 109 0.97 25 1.66 84 0.648 0.831 0.411- 26 1.62 22 1.62 85 0.889 0.945 0.281- 16 1.62 27 1.63 86 0.887 0.978 0.594- 17 1.66 28 1.72 87 0.984 0.835 0.183- 27 1.62 11 1.62 88 0.936 0.829 0.486- 12 1.63 28 1.68 89 0.726 0.910 0.192- 27 1.62 25 1.63 90 0.692 0.906 0.519- 28 1.64 26 1.66 91 0.775 0.622 0.360- 22 1.61 23 1.62 92 0.670 0.579 0.650- 24 1.63 31 1.64 93 0.519 0.682 0.334- 22 1.62 9 1.62 94 0.422 0.591 0.679- 10 1.70 31 1.71 95 0.567 0.342 0.692- 30 1.62 31 1.65 96 0.541 0.267 0.582- 110 0.98 30 1.65 97 0.828 0.778 0.699- 112 0.97 24 1.64 98 0.121 0.366 0.674- 113 0.98 29 1.63 99 0.171 0.644 0.628- 114 0.97 10 1.64 100 0.651 0.514 0.763- 115 0.98 31 1.69 101 0.396 0.669 0.790- 116 0.93 117 1.01 102 0.102 0.112 0.107- 32 1.00 103 0.199 0.298 0.073- 36 0.97 104 0.095 0.612 0.110- 48 1.00 105 0.209 0.788 0.071- 52 0.97 106 0.591 0.084 0.108- 63 1.00 107 0.688 0.264 0.072- 67 0.97 108 0.592 0.584 0.108- 79 1.00 109 0.694 0.762 0.071- 83 0.97 110 0.615 0.226 0.559- 96 0.98 111 0.082 0.013 0.619- 45 0.98 112 0.767 0.857 0.695- 97 0.97 113 0.149 0.270 0.675- 98 0.98 114 0.123 0.612 0.662- 99 0.97 115 0.750 0.529 0.770- 100 0.98 116 0.476 0.622 0.799- 101 0.93 117 0.368 0.684 0.749- 101 1.01 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.127292260 0.128399010 0.385875680 0.372961410 0.122297560 0.307011420 0.302781710 0.088155630 0.608816820 0.099671470 0.395842480 0.149536170 0.092667310 0.380296580 0.462427070 0.350710730 0.369184480 0.228489360 0.344144750 0.346151670 0.536218960 0.128097570 0.629523470 0.381833810 0.378854250 0.622593460 0.306521930 0.329346910 0.590957820 0.617873320 0.112758130 0.894357160 0.146443180 0.087529420 0.874328690 0.463423810 0.358862160 0.870088210 0.228354700 0.344814580 0.839278440 0.539019870 0.624037550 0.171534420 0.386589610 0.868708390 0.097247340 0.308061050 0.814171830 0.121318970 0.616715390 0.595908050 0.367344790 0.148398230 0.599261110 0.423024210 0.460845430 0.846143760 0.345892770 0.229347060 0.837554200 0.352685860 0.535852720 0.631416250 0.677160250 0.385005610 0.875105840 0.602964120 0.304935110 0.818328510 0.656173140 0.650759250 0.603214640 0.867870400 0.147460620 0.589281300 0.923216420 0.463085900 0.856241350 0.848644390 0.226295450 0.840551950 0.855432740 0.544577130 0.964946360 0.386549210 0.650896410 0.543405240 0.214680720 0.649092360 0.570685380 0.510721710 0.698628530 0.070714090 0.015555820 0.103213310 0.080628660 0.029074540 0.438349610 0.300600280 0.241095780 0.268275650 0.300670590 0.186481230 0.552128560 0.153543980 0.269015060 0.107462500 0.155313720 0.276908670 0.414850650 0.417300300 0.489915190 0.267753070 0.357887710 0.437225010 0.594862540 0.464312050 0.309261900 0.183952980 0.447571270 0.375272510 0.480522270 0.221845310 0.435845830 0.194267980 0.197462060 0.406927390 0.513469130 0.266469850 0.070596270 0.356161400 0.151744430 0.070236750 0.637596430 0.013143400 0.145037230 0.335993460 0.896903180 0.229730110 0.658365390 0.049918470 0.520674400 0.109576520 0.070029880 0.527430350 0.431134110 0.307453160 0.742494970 0.268099190 0.377996490 0.687243140 0.563865590 0.164932150 0.762956370 0.106521040 0.143175140 0.778628660 0.411992180 0.420884690 0.992586500 0.268166750 0.376157980 0.944449650 0.591356100 0.475729770 0.809741780 0.185460580 0.438970980 0.870580210 0.483504980 0.232650970 0.935321540 0.192038640 0.185928960 0.863895580 0.519574470 0.276213680 0.577709010 0.358288880 0.027860030 0.642646800 0.326852800 0.922211710 0.536904100 0.679306450 0.557103240 0.988154500 0.104382000 0.574680560 0.080601720 0.441368540 0.816568610 0.195257670 0.256357540 0.784555150 0.200410010 0.556057440 0.649630210 0.237167430 0.108145120 0.657947410 0.325034500 0.410079800 0.878215430 0.445231650 0.283426820 0.922328930 0.427699370 0.585811020 0.974254540 0.329665280 0.185763600 0.945593960 0.326838710 0.486993970 0.715403500 0.405654950 0.194417700 0.705005140 0.435499990 0.514455150 0.757940430 0.097847130 0.359697430 0.668168980 0.097651190 0.650755540 0.507396410 0.186302410 0.337791170 0.392925830 0.150312290 0.662050920 0.553335650 0.489347550 0.105589290 0.587004470 0.579372160 0.437938440 0.825293320 0.696036310 0.251298590 0.837043020 0.718140840 0.585130740 0.653746100 0.736215110 0.107381270 0.647579130 0.831070090 0.410800980 0.888703810 0.944959390 0.281443250 0.886603800 0.977845840 0.593603960 0.984242290 0.834967410 0.182736220 0.935789950 0.828946840 0.485877750 0.725910400 0.909884240 0.191503380 0.692255490 0.906320910 0.519148990 0.775356140 0.622372230 0.359647080 0.670022910 0.578959250 0.649615540 0.519321740 0.681792840 0.334086530 0.421604680 0.590879960 0.679294550 0.567439830 0.341918380 0.692334250 0.540840140 0.266660370 0.581965970 0.828422540 0.778390420 0.698575230 0.121199150 0.366474000 0.673676440 0.171060950 0.643832860 0.628073330 0.651139470 0.514294170 0.762583200 0.396352540 0.668738220 0.789557090 0.102292360 0.112412470 0.107321790 0.198865400 0.298167950 0.072601200 0.095080560 0.612451630 0.109616750 0.209179350 0.788478100 0.070919850 0.591497090 0.084283250 0.108099100 0.688240550 0.264416260 0.071642070 0.591767400 0.583985550 0.108371110 0.693729260 0.762150320 0.070965380 0.615026690 0.226249350 0.559069030 0.081912900 0.013360290 0.619328810 0.767293340 0.856516230 0.694563140 0.149268160 0.270039600 0.675437460 0.123124900 0.611857620 0.662067660 0.749627560 0.528588490 0.769789390 0.476003810 0.622193270 0.799375720 0.367647220 0.684368090 0.748663500 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) 0.12729226 0.12839901 0.38587568 0.37296141 0.12229756 0.30701142 0.30278171 0.08815563 0.60881682 0.09967147 0.39584248 0.14953617 0.09266731 0.38029658 0.46242707 0.35071073 0.36918448 0.22848936 0.34414475 0.34615167 0.53621896 0.12809757 0.62952347 0.38183381 0.37885425 0.62259346 0.30652193 0.32934691 0.59095782 0.61787332 0.11275813 0.89435716 0.14644318 0.08752942 0.87432869 0.46342381 0.35886216 0.87008821 0.22835470 0.34481458 0.83927844 0.53901987 0.62403755 0.17153442 0.38658961 0.86870839 0.09724734 0.30806105 0.81417183 0.12131897 0.61671539 0.59590805 0.36734479 0.14839823 0.59926111 0.42302421 0.46084543 0.84614376 0.34589277 0.22934706 0.83755420 0.35268586 0.53585272 0.63141625 0.67716025 0.38500561 0.87510584 0.60296412 0.30493511 0.81832851 0.65617314 0.65075925 0.60321464 0.86787040 0.14746062 0.58928130 0.92321642 0.46308590 0.85624135 0.84864439 0.22629545 0.84055195 0.85543274 0.54457713 0.96494636 0.38654921 0.65089641 0.54340524 0.21468072 0.64909236 0.57068538 0.51072171 0.69862853 0.07071409 0.01555582 0.10321331 0.08062866 0.02907454 0.43834961 0.30060028 0.24109578 0.26827565 0.30067059 0.18648123 0.55212856 0.15354398 0.26901506 0.10746250 0.15531372 0.27690867 0.41485065 0.41730030 0.48991519 0.26775307 0.35788771 0.43722501 0.59486254 0.46431205 0.30926190 0.18395298 0.44757127 0.37527251 0.48052227 0.22184531 0.43584583 0.19426798 0.19746206 0.40692739 0.51346913 0.26646985 0.07059627 0.35616140 0.15174443 0.07023675 0.63759643 0.01314340 0.14503723 0.33599346 0.89690318 0.22973011 0.65836539 0.04991847 0.52067440 0.10957652 0.07002988 0.52743035 0.43113411 0.30745316 0.74249497 0.26809919 0.37799649 0.68724314 0.56386559 0.16493215 0.76295637 0.10652104 0.14317514 0.77862866 0.41199218 0.42088469 0.99258650 0.26816675 0.37615798 0.94444965 0.59135610 0.47572977 0.80974178 0.18546058 0.43897098 0.87058021 0.48350498 0.23265097 0.93532154 0.19203864 0.18592896 0.86389558 0.51957447 0.27621368 0.57770901 0.35828888 0.02786003 0.64264680 0.32685280 0.92221171 0.53690410 0.67930645 0.55710324 0.98815450 0.10438200 0.57468056 0.08060172 0.44136854 0.81656861 0.19525767 0.25635754 0.78455515 0.20041001 0.55605744 0.64963021 0.23716743 0.10814512 0.65794741 0.32503450 0.41007980 0.87821543 0.44523165 0.28342682 0.92232893 0.42769937 0.58581102 0.97425454 0.32966528 0.18576360 0.94559396 0.32683871 0.48699397 0.71540350 0.40565495 0.19441770 0.70500514 0.43549999 0.51445515 0.75794043 0.09784713 0.35969743 0.66816898 0.09765119 0.65075554 0.50739641 0.18630241 0.33779117 0.39292583 0.15031229 0.66205092 0.55333565 0.48934755 0.10558929 0.58700447 0.57937216 0.43793844 0.82529332 0.69603631 0.25129859 0.83704302 0.71814084 0.58513074 0.65374610 0.73621511 0.10738127 0.64757913 0.83107009 0.41080098 0.88870381 0.94495939 0.28144325 0.88660380 0.97784584 0.59360396 0.98424229 0.83496741 0.18273622 0.93578995 0.82894684 0.48587775 0.72591040 0.90988424 0.19150338 0.69225549 0.90632091 0.51914899 0.77535614 0.62237223 0.35964708 0.67002291 0.57895925 0.64961554 0.51932174 0.68179284 0.33408653 0.42160468 0.59087996 0.67929455 0.56743983 0.34191838 0.69233425 0.54084014 0.26666037 0.58196597 0.82842254 0.77839042 0.69857523 0.12119915 0.36647400 0.67367644 0.17106095 0.64383286 0.62807333 0.65113947 0.51429417 0.76258320 0.39635254 0.66873822 0.78955709 0.10229236 0.11241247 0.10732179 0.19886540 0.29816795 0.07260120 0.09508056 0.61245163 0.10961675 0.20917935 0.78847810 0.07091985 0.59149709 0.08428325 0.10809910 0.68824055 0.26441626 0.07164207 0.59176740 0.58398555 0.10837111 0.69372926 0.76215032 0.07096538 0.61502669 0.22624935 0.55906903 0.08191290 0.01336029 0.61932881 0.76729334 0.85651623 0.69456314 0.14926816 0.27003960 0.67543746 0.12312490 0.61185762 0.66206766 0.74962756 0.52858849 0.76978939 0.47600381 0.62219327 0.79937572 0.36764722 0.68436809 0.74866350 position of ions in cartesian coordinates (Angst): 1.24037651 1.25116104 9.04017195 3.63425533 1.19170656 7.19256530 2.95040187 0.85901667 14.26316564 0.97123070 3.85721579 3.50328554 0.90297992 3.70573157 10.83359342 3.41743758 3.59745171 5.35297561 3.35345657 3.37301264 12.56236620 1.24822371 6.13427814 8.94548031 3.69167705 6.06674990 7.18109769 3.20926168 5.75848210 14.47533842 1.09875130 8.71490236 3.43082396 0.85291468 8.51973854 10.85694473 3.49686772 8.47841795 5.34982084 3.35998361 8.17819769 12.62798503 6.08082158 1.67148628 9.05689767 8.46497254 0.94760920 7.21715570 7.93355085 1.18217087 14.44821081 5.80671873 3.57952518 3.47662625 5.83939202 4.12208327 10.79653926 8.24509556 3.37048984 5.37306953 8.16139614 3.43668388 12.55378605 6.15272199 6.59846617 9.01978823 8.52731134 5.87547533 7.14392218 7.97405487 6.39396105 15.24577947 5.87791648 8.45680690 3.45466022 5.74214556 8.99611623 10.84902828 8.34348971 8.26946250 5.30157739 8.19060718 8.33561036 12.75817874 9.40274611 3.76665920 15.24899281 5.29511455 2.09191763 15.20672810 5.56094096 4.97663577 16.36724564 0.68906072 0.15158089 2.41804840 0.78567146 0.28331162 10.26951439 2.92914532 2.34931443 6.28507608 2.92983044 1.81713278 12.93509122 1.49618168 2.62136883 2.51759706 1.51342659 2.69828669 9.71898828 4.06630766 4.77389038 6.27283324 3.48737237 4.26046041 13.93624923 4.52440520 3.01354692 4.30959155 4.36127768 3.65677542 11.25752197 2.16173169 4.24702124 4.55124807 1.92413350 3.96523070 12.02939047 2.59656749 0.68791265 8.34403531 1.47864628 0.68440937 14.93740513 0.12807350 1.41328918 7.87154726 8.73971159 2.23856371 15.42397368 0.48642155 5.07361797 2.56712365 0.68239356 5.13945011 10.10047197 2.99592198 7.23510859 6.28094203 3.68331876 6.69671707 13.21006261 1.60715165 7.43449102 2.49554084 1.39514438 7.58720682 9.65202096 4.10123510 9.67208048 6.28252481 3.66540373 9.20301961 13.85410148 4.63566311 7.89038302 4.34491112 4.27747370 8.48321215 11.32739995 2.26702550 9.11407239 4.49901981 1.81175128 8.41807498 12.17242442 2.69151449 5.62938146 8.39387723 0.27147705 6.26215607 7.65740281 8.98632601 5.23176536 15.91457413 5.42859224 9.62889366 2.44542809 5.59987127 0.78540895 10.34024092 7.95690584 1.90265322 6.00586241 7.64495644 1.95285927 13.02713577 6.33020465 2.31103533 2.53358926 6.41125011 3.16724018 9.60721833 8.55761218 4.33847967 6.64003284 8.98746824 4.16763953 13.72419312 9.49344800 3.21236398 4.35201018 9.21417014 3.18482098 11.40913889 6.97112063 3.95283164 4.55475566 6.86979569 4.24365126 12.05249063 7.38561409 0.95345375 8.42687629 6.51085236 0.95154444 15.24569255 4.94423299 1.81539030 7.91366344 3.82879502 1.46469105 15.51031710 5.39187964 4.76835912 2.47371210 5.71995940 5.64558773 10.25988163 8.04192220 6.78240054 5.88734295 8.15641504 6.99779415 13.70825573 6.37031120 7.17391562 2.51569403 6.31021827 8.09821290 9.62411390 8.65981431 9.20798668 6.59356240 8.63935114 9.52844278 13.90676362 9.59077183 8.13618963 4.28108569 9.11863673 8.07752327 11.38298845 7.07350323 8.86620320 4.48647991 6.74555902 8.83148097 12.16245641 7.55531834 6.06459417 8.42569670 6.52891764 5.64156420 15.21898499 5.06043722 6.64360761 7.82687232 4.10825092 5.75772341 15.91429534 5.52931528 3.33176211 16.21978526 5.27011939 2.59842398 13.63411252 8.07241432 7.58488534 16.36599694 1.18100330 3.57103993 15.78267606 1.66687264 6.27371341 14.71430099 6.34491136 5.01144697 17.86555518 3.86218598 6.51639921 18.49749085 0.99676949 1.09538308 2.51430055 1.93780809 2.90544392 1.70087768 0.92649540 5.96792467 2.56806614 2.03831052 7.68318292 1.66148755 5.76373692 0.82128296 2.53251112 6.70643616 2.57655665 1.67840749 5.76637091 5.69054207 2.53888369 6.75991990 7.42663661 1.66255421 5.99301688 2.20464607 13.09769033 0.79818551 0.13018694 14.50943718 7.47675184 8.34616823 16.27200298 1.45451672 2.63135228 15.82393267 1.19976843 5.96213644 15.51070928 7.30461083 5.15073539 18.03437950 4.63833345 6.06285032 18.72751857 3.58247216 6.66870167 17.53944891 -------------------------------------------------------------------------------------------------------- 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 426155. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12089. 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 1361 (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) : 0.4228648E+04 (-0.2386020E+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 = 45886.91091368 -Hartree energ DENC = -75999.15195818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.54506817 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00929050 eigenvalues EBANDS = -1931.72546103 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.64776955 eV energy without entropy = 4228.63847905 energy(sigma->0) = 4228.64467272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4657259E+04 (-0.4559946E+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 = 45886.91091368 -Hartree energ DENC = -75999.15195818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.54506817 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01526889 eigenvalues EBANDS = -6588.99083893 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.61162996 eV energy without entropy = -428.62689885 energy(sigma->0) = -428.61671959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5138691E+03 (-0.5116195E+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 = 45886.91091368 -Hartree energ DENC = -75999.15195818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.54506817 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02397691 eigenvalues EBANDS = -7102.86861951 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.48070251 eV energy without entropy = -942.50467943 energy(sigma->0) = -942.48869482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1231823E+02 (-0.1227128E+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 = 45886.91091368 -Hartree energ DENC = -75999.15195818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.54506817 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02359611 eigenvalues EBANDS = -7115.18646590 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.79892971 eV energy without entropy = -954.82252582 energy(sigma->0) = -954.80679508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4064178E+00 (-0.4058723E+00) number of electron 559.9999585 magnetization augmentation part 51.9063448 magnetization Broyden mixing: rms(total) = 0.81133E+01 rms(broyden)= 0.81076E+01 rms(prec ) = 0.84260E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45886.91091368 -Hartree energ DENC = -75999.15195818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.54506817 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02330954 eigenvalues EBANDS = -7115.59259714 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.20534752 eV energy without entropy = -955.22865706 energy(sigma->0) = -955.21311737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1083139E+03 (-0.4720973E+02) number of electron 559.9999658 magnetization augmentation part 42.2470258 magnetization Broyden mixing: rms(total) = 0.37556E+01 rms(broyden)= 0.37533E+01 rms(prec ) = 0.37885E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1320 1.1320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45886.91091368 -Hartree energ DENC = -77306.80953714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.52110563 PAW double counting = 45822.10821320 -45425.48147700 entropy T*S EENTRO = 0.01160097 eigenvalues EBANDS = -5759.86945455 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.89146421 eV energy without entropy = -846.90306518 energy(sigma->0) = -846.89533120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4718346E+00 (-0.1448366E+01) number of electron 559.9999661 magnetization augmentation part 41.5688270 magnetization Broyden mixing: rms(total) = 0.14606E+01 rms(broyden)= 0.14604E+01 rms(prec ) = 0.14887E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2762 1.2762 1.2762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45886.91091368 -Hartree energ DENC = -77513.88250128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.55238714 PAW double counting = 65319.32737920 -64922.36097698 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5563.69559821 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41962958 eV energy without entropy = -846.43122546 energy(sigma->0) = -846.42349487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3265927E+00 (-0.9731091E-01) number of electron 559.9999660 magnetization augmentation part 41.7829472 magnetization Broyden mixing: rms(total) = 0.59579E+00 rms(broyden)= 0.59577E+00 rms(prec ) = 0.61305E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5590 1.0861 1.0861 2.5048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45886.91091368 -Hartree energ DENC = -77610.96774508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.47898522 PAW double counting = 75257.80986832 -74860.89467977 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5470.15914613 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09303689 eV energy without entropy = -846.10463277 energy(sigma->0) = -846.09690218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4069741E-01 (-0.4181885E-01) number of electron 559.9999660 magnetization augmentation part 41.7063775 magnetization Broyden mixing: rms(total) = 0.86057E-01 rms(broyden)= 0.86013E-01 rms(prec ) = 0.96358E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4944 2.5185 1.0350 1.0350 1.3891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45886.91091368 -Hartree energ DENC = -77736.48079931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.40197134 PAW double counting = 83086.92035605 -82690.58957526 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5349.94397286 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.05233948 eV energy without entropy = -846.06393536 energy(sigma->0) = -846.05620477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) :-0.6102552E-02 (-0.6893780E-02) number of electron 559.9999660 magnetization augmentation part 41.6661181 magnetization Broyden mixing: rms(total) = 0.59452E-01 rms(broyden)= 0.59424E-01 rms(prec ) = 0.67589E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3853 2.5539 1.6577 1.0244 1.0244 0.6663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45886.91091368 -Hartree energ DENC = -77759.17840055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.91761273 PAW double counting = 82638.38368649 -82242.01706855 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5327.80395271 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.05844203 eV energy without entropy = -846.07003791 energy(sigma->0) = -846.06230733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.5039162E-03 (-0.6368438E-03) number of electron 559.9999660 magnetization augmentation part 41.6783122 magnetization Broyden mixing: rms(total) = 0.33162E-01 rms(broyden)= 0.33159E-01 rms(prec ) = 0.41955E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4726 2.5111 2.2471 1.0238 1.0238 1.0150 1.0150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45886.91091368 -Hartree energ DENC = -77770.62614080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.03655989 PAW double counting = 82426.20824559 -82029.76234144 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5316.55394191 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.05793812 eV energy without entropy = -846.06953399 energy(sigma->0) = -846.06180341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.6564357E-03 (-0.6699880E-03) number of electron 559.9999660 magnetization augmentation part 41.6793985 magnetization Broyden mixing: rms(total) = 0.11449E-01 rms(broyden)= 0.11437E-01 rms(prec ) = 0.20654E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5019 2.9466 2.5164 1.1443 1.1443 0.9051 0.9282 0.9282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45886.91091368 -Hartree energ DENC = -77787.92188532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.17773459 PAW double counting = 82108.34545857 -81711.83337679 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5299.46620617 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.05859455 eV energy without entropy = -846.07019043 energy(sigma->0) = -846.06245985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.2618604E-02 (-0.4115034E-03) number of electron 559.9999660 magnetization augmentation part 41.6839640 magnetization Broyden mixing: rms(total) = 0.13110E-01 rms(broyden)= 0.13105E-01 rms(prec ) = 0.17357E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5011 3.0939 2.5433 1.1513 1.1513 1.1467 1.1467 0.8877 0.8877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45886.91091368 -Hartree energ DENC = -77801.00251600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.25465289 PAW double counting = 82010.81196860 -81614.25456799 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5286.51043120 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06121316 eV energy without entropy = -846.07280904 energy(sigma->0) = -846.06507845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.3523619E-02 (-0.2658422E-03) number of electron 559.9999660 magnetization augmentation part 41.6830069 magnetization Broyden mixing: rms(total) = 0.90434E-02 rms(broyden)= 0.90350E-02 rms(prec ) = 0.12032E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6041 3.4828 2.4406 2.2313 1.1553 1.1553 0.8958 1.0339 1.0209 1.0209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45886.91091368 -Hartree energ DENC = -77808.68270961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.28294431 PAW double counting = 82059.32559000 -81662.76840347 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5278.86183857 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06473678 eV energy without entropy = -846.07633266 energy(sigma->0) = -846.06860207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.4578291E-02 (-0.1228843E-03) number of electron 559.9999660 magnetization augmentation part 41.6812761 magnetization Broyden mixing: rms(total) = 0.38167E-02 rms(broyden)= 0.38106E-02 rms(prec ) = 0.55318E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7107 4.7729 2.7741 2.4812 1.0802 1.0802 1.0888 1.0888 0.8809 0.9298 0.9298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45886.91091368 -Hartree energ DENC = -77817.87875651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.31977347 PAW double counting = 82152.40620259 -81755.85468844 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5269.70152674 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06931507 eV energy without entropy = -846.08091095 energy(sigma->0) = -846.07318036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2067413E-02 (-0.4081747E-04) number of electron 559.9999660 magnetization augmentation part 41.6801807 magnetization Broyden mixing: rms(total) = 0.36311E-02 rms(broyden)= 0.36298E-02 rms(prec ) = 0.42984E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7107 5.3039 2.8143 2.4659 1.0237 1.0237 1.2140 1.0303 1.0303 1.1122 0.9411 0.8588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45886.91091368 -Hartree energ DENC = -77822.06424463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.32457587 PAW double counting = 82166.42058887 -81769.87271089 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5265.51927226 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07138248 eV energy without entropy = -846.08297836 energy(sigma->0) = -846.07524778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.9869252E-03 (-0.2133544E-04) number of electron 559.9999660 magnetization augmentation part 41.6803836 magnetization Broyden mixing: rms(total) = 0.25183E-02 rms(broyden)= 0.25165E-02 rms(prec ) = 0.29881E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7215 5.6302 2.8106 2.4507 1.3407 1.3407 1.2445 1.0549 1.0549 0.8804 0.8804 0.9849 0.9849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45886.91091368 -Hartree energ DENC = -77823.20205212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.32037884 PAW double counting = 82152.03126010 -81755.48392331 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5264.37771347 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07236941 eV energy without entropy = -846.08396529 energy(sigma->0) = -846.07623470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2472 total energy-change (2. order) :-0.7155486E-03 (-0.3079522E-05) number of electron 559.9999660 magnetization augmentation part 41.6806034 magnetization Broyden mixing: rms(total) = 0.12409E-02 rms(broyden)= 0.12406E-02 rms(prec ) = 0.16244E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8699 6.9366 3.2086 2.5506 2.4481 0.9645 0.9645 1.1714 1.1714 1.0570 1.0570 0.8664 0.9567 0.9567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45886.91091368 -Hartree energ DENC = -77823.90438003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.31766691 PAW double counting = 82142.38414648 -81745.83775774 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5263.67244113 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07308496 eV energy without entropy = -846.08468084 energy(sigma->0) = -846.07695025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2679 total energy-change (2. order) :-0.5505587E-03 (-0.3884470E-05) number of electron 559.9999660 magnetization augmentation part 41.6808766 magnetization Broyden mixing: rms(total) = 0.67093E-03 rms(broyden)= 0.67018E-03 rms(prec ) = 0.82044E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8607 7.1442 3.3742 2.5808 2.4823 1.2501 1.2501 0.9772 0.9772 1.0373 1.0373 0.8804 0.8804 1.0888 1.0888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45886.91091368 -Hartree energ DENC = -77824.62160647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.31511364 PAW double counting = 82136.62907600 -81740.08370038 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5262.95219886 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07363551 eV energy without entropy = -846.08523140 energy(sigma->0) = -846.07750081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.9996529E-04 (-0.3056839E-05) number of electron 559.9999660 magnetization augmentation part 41.6806605 magnetization Broyden mixing: rms(total) = 0.66581E-03 rms(broyden)= 0.66472E-03 rms(prec ) = 0.74055E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8168 7.3795 3.4909 2.7894 2.4708 1.2612 1.2612 0.9739 0.9739 1.1728 1.0788 0.9264 0.9264 0.9883 0.7789 0.7789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45886.91091368 -Hartree energ DENC = -77824.72536478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.31726683 PAW double counting = 82137.80531103 -81741.25955481 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5262.85107432 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07373548 eV energy without entropy = -846.08533136 energy(sigma->0) = -846.07760077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3700548E-04 (-0.3282237E-06) number of electron 559.9999660 magnetization augmentation part 41.6807921 magnetization Broyden mixing: rms(total) = 0.57330E-03 rms(broyden)= 0.57326E-03 rms(prec ) = 0.62090E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8112 7.4065 3.6342 2.7912 2.4416 1.5043 1.2991 1.2991 1.0577 1.0577 0.8638 0.9035 0.9035 0.9937 0.9937 0.9144 0.9144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45886.91091368 -Hartree energ DENC = -77824.76159602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.31706502 PAW double counting = 82137.10327034 -81740.55656757 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5262.81562481 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07377249 eV energy without entropy = -846.08536837 energy(sigma->0) = -846.07763778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.2175424E-04 (-0.2086385E-06) number of electron 559.9999660 magnetization augmentation part 41.6808203 magnetization Broyden mixing: rms(total) = 0.25856E-03 rms(broyden)= 0.25842E-03 rms(prec ) = 0.29425E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9009 7.8211 4.6425 2.9247 2.5005 2.1913 1.2521 1.2521 0.9716 0.9716 0.9965 0.9965 1.0059 1.0059 1.0386 1.0141 0.8650 0.8650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45886.91091368 -Hartree energ DENC = -77824.78552511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.31751247 PAW double counting = 82138.86246816 -81742.31528819 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5262.79264214 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07379424 eV energy without entropy = -846.08539012 energy(sigma->0) = -846.07765953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1177887E-04 (-0.1504098E-06) number of electron 559.9999660 magnetization augmentation part 41.6807865 magnetization Broyden mixing: rms(total) = 0.98550E-04 rms(broyden)= 0.98334E-04 rms(prec ) = 0.11969E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9056 8.0205 4.7880 2.8666 2.4416 2.4416 0.9707 0.9707 1.0538 1.0538 1.3572 1.2862 1.2862 1.0441 1.0441 0.9815 0.8811 0.9071 0.9071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45886.91091368 -Hartree energ DENC = -77824.84012797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.31824824 PAW double counting = 82139.24694647 -81742.69948626 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5262.73906705 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07380602 eV energy without entropy = -846.08540190 energy(sigma->0) = -846.07767131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.2333858E-05 (-0.6085490E-07) number of electron 559.9999660 magnetization augmentation part 41.6807865 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45886.91091368 -Hartree energ DENC = -77824.86609035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.31848894 PAW double counting = 82139.65757793 -81743.11025397 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5262.71321145 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07380835 eV energy without entropy = -846.08540423 energy(sigma->0) = -846.07767365 -------------------------------------------------------------------------------------------------------- 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 -90.2897 2 -90.2899 3 -90.2128 4 -89.9555 5 -90.0497 6 -90.2170 7 -90.3937 8 -90.1742 9 -90.2337 10 -90.2940 11 -89.9283 12 -90.4091 13 -90.2046 14 -90.3176 15 -90.4375 16 -90.2699 17 -91.1565 18 -89.9691 19 -90.3725 20 -90.1880 21 -90.4400 22 -90.2262 23 -90.1641 24 -90.6311 25 -89.9482 26 -90.5520 27 -90.1822 28 -91.1658 29 -90.7796 30 -90.5906 31 -90.9037 32 -75.4457 33 -76.2846 34 -76.1446 35 -76.0070 36 -76.4598 37 -76.1071 38 -76.1376 39 -75.8366 40 -76.0596 41 -76.2315 42 -76.0685 43 -75.7301 44 -76.1825 45 -76.3089 46 -76.1822 47 -76.7204 48 -75.4742 49 -75.9674 50 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0.264541 1.09875 8.71490 3.43082 -0.003739 -0.010674 -0.030697 0.85291 8.51974 10.85694 0.274012 -0.133804 -0.075177 3.49687 8.47842 5.34982 -0.012712 -0.033439 -0.077221 3.35998 8.17820 12.62799 0.086911 -0.142732 0.094152 6.08082 1.67149 9.05690 0.021835 -0.049546 -0.209859 8.46497 0.94761 7.21716 0.075171 -0.025298 -0.101316 7.93355 1.18217 14.44821 0.019823 -0.023090 -0.031949 5.80672 3.57953 3.47663 0.043444 -0.017256 -0.004544 5.83939 4.12208 10.79654 -0.286798 0.855775 -0.213033 8.24510 3.37049 5.37307 0.016812 0.057101 -0.075061 8.16140 3.43668 12.55379 0.035974 -0.011479 -0.021282 6.15272 6.59847 9.01979 -0.059739 -0.080093 0.121459 8.52731 5.87548 7.14392 0.060676 0.016892 0.028722 7.97405 6.39396 15.24578 -0.233044 -0.074759 -0.104286 5.87792 8.45681 3.45466 0.041570 -0.005610 0.005291 5.74215 8.99612 10.84903 0.345085 -0.642803 0.556602 8.34349 8.26946 5.30158 -0.001092 0.010760 -0.097682 8.19061 8.33561 12.75818 0.030918 0.085301 -0.064153 9.40275 3.76666 15.24899 0.093364 -0.063312 0.012434 5.29511 2.09192 15.20673 -0.102049 0.253838 0.118796 5.56094 4.97664 16.36725 0.622367 -0.086975 -0.305146 0.68906 0.15158 2.41805 -0.010929 -0.016396 0.016756 0.78567 0.28331 10.26951 -0.112380 0.011239 -0.074163 2.92915 2.34931 6.28508 0.005016 0.010397 0.030241 2.92983 1.81713 12.93509 -0.014983 -0.008762 -0.041671 1.49618 2.62137 2.51760 0.005271 0.037465 0.007312 1.51343 2.69829 9.71899 -0.020065 -0.159468 -0.072798 4.06631 4.77389 6.27283 0.020391 -0.072496 -0.012970 3.48737 4.26046 13.93625 0.018768 -0.198254 -0.085162 4.52441 3.01355 4.30959 0.034164 -0.021394 0.007882 4.36128 3.65678 11.25752 -0.529945 -0.681106 1.217429 2.16173 4.24702 4.55125 -0.042803 0.021415 0.014580 1.92413 3.96523 12.02939 0.029974 0.006300 -0.002241 2.59657 0.68791 8.34404 0.028647 -0.004427 -0.019996 1.47865 0.68441 14.93741 -0.059577 0.002994 0.003989 0.12807 1.41329 7.87155 -0.037463 0.028148 -0.030897 8.73971 2.23856 15.42397 -0.005012 0.043555 0.021899 0.48642 5.07362 2.56712 -0.004929 -0.014951 0.019929 0.68239 5.13945 10.10047 -0.273360 0.170724 -0.473329 2.99592 7.23511 6.28094 -0.015270 0.050603 -0.010646 3.68332 6.69672 13.21006 0.118214 0.144306 0.216186 1.60715 7.43449 2.49554 0.004514 0.000574 0.017659 1.39514 7.58721 9.65202 -0.023323 0.132522 0.050216 4.10124 9.67208 6.28252 0.019678 -0.028891 0.019498 3.66540 9.20302 13.85410 -0.001992 -0.018551 -0.027130 4.63566 7.89038 4.34491 0.015157 0.003252 0.027437 4.27747 8.48321 11.32740 0.153998 0.011798 -0.109737 2.26703 9.11407 4.49902 -0.019647 0.024860 0.028158 1.81175 8.41807 12.17242 0.050759 -0.038052 0.009774 2.69151 5.62938 8.39388 0.064017 0.022163 -0.071115 0.27148 6.26216 7.65740 -0.011576 0.064939 -0.078824 8.98633 5.23177 15.91457 0.007956 0.057511 0.080900 5.42859 9.62889 2.44543 0.010501 -0.011994 0.009660 5.59987 0.78541 10.34024 0.069913 -0.046487 0.236599 7.95691 1.90265 6.00586 -0.028148 0.026919 0.035258 7.64496 1.95286 13.02714 0.032163 0.007310 -0.002527 6.33020 2.31104 2.53359 -0.014506 0.024065 0.005880 6.41125 3.16724 9.60722 0.081478 -0.053509 0.192216 8.55761 4.33848 6.64003 -0.013052 -0.089003 -0.036376 8.98747 4.16764 13.72419 0.044775 0.027314 0.008904 9.49345 3.21236 4.35201 0.052861 -0.030636 -0.002540 9.21417 3.18482 11.40914 1.052903 -0.324504 -1.721110 6.97112 3.95283 4.55476 -0.045580 0.014283 0.009817 6.86980 4.24365 12.05249 0.033975 -0.001464 -0.016871 7.38561 0.95345 8.42688 -0.090271 0.025916 0.077375 6.51085 0.95154 15.24569 -0.058227 -0.030477 -0.009660 4.94423 1.81539 7.91366 0.073988 0.016590 0.084021 3.82880 1.46469 15.51032 0.115884 -0.029487 0.008910 5.39188 4.76836 2.47371 -0.008136 -0.001739 -0.012361 5.71996 5.64559 10.25988 -0.190490 0.058910 -0.338916 8.04192 6.78240 5.88734 -0.033859 0.042187 0.000291 8.15642 6.99779 13.70826 0.157425 -0.063657 0.091568 6.37031 7.17392 2.51569 0.011879 0.017338 0.010588 6.31022 8.09821 9.62411 -0.013837 0.120310 -0.053778 8.65981 9.20799 6.59356 0.010879 -0.026933 0.016324 8.63935 9.52844 13.90676 0.024814 0.037210 -0.001526 9.59077 8.13619 4.28109 0.064896 -0.026737 0.014758 9.11864 8.07752 11.38299 -0.756961 0.389506 1.680636 7.07350 8.86620 4.48648 -0.055077 0.039230 -0.004843 6.74556 8.83148 12.16246 0.046477 -0.005344 0.001547 7.55532 6.06459 8.42570 -0.018890 -0.008295 -0.008041 6.52892 5.64156 15.21898 -0.010693 -0.020168 -0.017266 5.06044 6.64361 7.82687 0.005448 0.020834 -0.049023 4.10825 5.75772 15.91430 0.443562 -0.503002 0.140925 5.52932 3.33176 16.21979 -0.264697 0.213739 -0.285927 5.27012 2.59842 13.63411 -0.015358 -0.097823 -0.024206 8.07241 7.58489 16.36600 0.060170 -0.069832 -0.013447 1.18100 3.57104 15.78268 -0.039841 -0.021362 -0.038326 1.66687 6.27371 14.71430 0.554767 -0.044243 0.346685 6.34491 5.01145 17.86556 -1.058359 0.637683 -0.390875 3.86219 6.51640 18.49749 -3.645997 2.193045 -0.601616 0.99677 1.09538 2.51430 0.003021 -0.016221 -0.012498 1.93781 2.90544 1.70088 0.007422 -0.015654 -0.003208 0.92650 5.96792 2.56807 0.009559 0.009995 -0.010069 2.03831 7.68318 1.66149 0.000266 -0.015368 0.005928 5.76374 0.82128 2.53251 0.003338 -0.015060 -0.027244 6.70644 2.57656 1.67841 0.000248 -0.011956 0.003255 5.76637 5.69054 2.53888 0.013596 0.017419 -0.010214 6.75992 7.42664 1.66255 0.004232 -0.019231 0.005682 5.99302 2.20465 13.09769 0.022312 -0.014590 -0.068020 0.79819 0.13019 14.50944 -0.052869 -0.023229 -0.013157 7.47675 8.34617 16.27200 -0.007219 0.031205 0.002909 1.45452 2.63135 15.82393 0.014299 0.006492 0.002450 1.19977 5.96214 15.51071 0.002009 -0.014053 0.096686 7.30461 5.15074 18.03438 -0.758638 0.176386 -0.582254 4.63833 6.06285 18.72752 2.203038 -1.187931 -0.399391 3.58247 6.66870 17.53945 1.445827 -0.883297 1.560751 ----------------------------------------------------------------------------------- total drift: 0.073859 0.064924 0.019856 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.0738083524 eV energy without entropy= -846.0854042330 energy(sigma->0) = -846.07767365 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.632 0.988 0.504 2.124 4 0.627 0.982 0.503 2.113 5 0.624 0.998 0.531 2.154 6 0.619 0.975 0.509 2.103 7 0.605 0.925 0.471 2.000 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.619 0.945 0.470 2.034 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.517 2.119 13 0.619 0.975 0.508 2.102 14 0.623 0.984 0.514 2.122 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.953 0.477 2.050 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 0.636 1.032 0.558 2.226 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.942 0.466 2.027 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 0.601 0.900 0.439 1.940 29 0.623 0.957 0.475 2.056 30 0.628 0.976 0.493 2.097 31 0.605 0.895 0.429 1.929 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.979 0.006 4.220 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.236 3.001 0.006 4.243 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.008 0.006 4.252 44 1.235 2.991 0.006 4.232 45 1.239 2.972 0.010 4.221 46 1.230 3.005 0.005 4.240 47 1.236 2.961 0.006 4.203 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.236 2.983 0.006 4.225 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.234 56 1.235 2.991 0.006 4.231 57 1.232 3.000 0.005 4.238 58 1.234 2.992 0.005 4.231 59 1.234 2.994 0.005 4.232 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.952 0.006 4.198 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 3.021 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 2.955 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.244 2.971 0.008 4.223 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 2.973 0.005 4.207 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.960 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 2.982 0.006 4.228 93 1.231 3.007 0.005 4.242 94 1.235 2.934 0.005 4.174 95 1.234 2.984 0.005 4.223 96 1.245 2.983 0.010 4.239 97 1.243 2.955 0.011 4.209 98 1.246 2.956 0.011 4.213 99 1.246 2.951 0.011 4.208 100 1.231 2.949 0.008 4.188 101 1.232 2.976 0.013 4.222 102 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 0.159 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.157 115 0.145 0.005 0.000 0.151 116 0.166 0.007 0.001 0.174 117 0.140 0.005 0.000 0.145 -------------------------------------------------- tot 108.08 239.21 16.04 363.33 total amount of memory used by VASP MPI-rank0 426155. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12089. 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): 1073.487 User time (sec): 881.725 System time (sec): 191.762 Elapsed time (sec): 1074.088 Maximum memory used (kb): 942492. Average memory used (kb): N/A Minor page faults: 294355 Major page faults: 0 Voluntary context switches: 22957