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 02:25:35 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 0.302 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 0.347 0.536- 39 1.63 43 1.64 35 1.66 41 1.68 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 0.333 0.590 0.619- 39 1.61 99 1.63 51 1.65 94 1.69 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- 51 1.62 57 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 47 1.65 76 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 74 1.63 68 1.63 20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.837 0.353 0.536- 72 1.58 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 1.65 82 1.66 62 1.69 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 0.856 0.544- 90 1.64 82 1.65 88 1.68 86 1.72 29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.543 0.215 0.649- 95 1.61 78 1.63 96 1.66 76 1.68 31 0.576 0.510 0.699- 92 1.63 95 1.63 100 1.65 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 1.61 7 1.63 40 0.464 0.309 0.184- 6 1.63 18 1.63 41 0.448 0.375 0.481- 19 1.62 7 1.68 42 0.222 0.436 0.194- 6 1.63 4 1.63 43 0.197 0.407 0.514- 5 1.59 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.151 0.071 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 0.379 0.688 0.565- 14 1.62 10 1.65 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 0.924 0.538 0.680- 29 1.67 24 1.69 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 0.436 0.514- 21 1.60 19 1.63 75 0.758 0.098 0.360- 15 1.62 16 1.62 76 0.668 0.097 0.651- 17 1.65 30 1.68 77 0.507 0.186 0.338- 15 1.62 2 1.62 78 0.393 0.149 0.662- 30 1.63 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 1.65 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 0.907 0.519- 28 1.64 26 1.66 91 0.775 0.622 0.360- 22 1.61 23 1.62 92 0.670 0.578 0.649- 24 1.63 31 1.63 93 0.519 0.682 0.334- 22 1.62 9 1.62 94 0.426 0.587 0.680- 10 1.69 31 1.71 95 0.564 0.344 0.692- 30 1.61 31 1.63 96 0.541 0.267 0.582- 110 0.98 30 1.66 97 0.829 0.779 0.699- 112 0.97 24 1.65 98 0.121 0.366 0.673- 113 0.98 29 1.62 99 0.175 0.644 0.629- 114 0.97 10 1.63 100 0.651 0.513 0.762- 115 0.98 31 1.65 101 0.392 0.670 0.791- 117 0.98 116 1.00 102 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 0.227 0.559- 96 0.98 111 0.082 0.014 0.619- 45 0.98 112 0.768 0.857 0.695- 97 0.97 113 0.149 0.270 0.675- 98 0.98 114 0.122 0.612 0.662- 99 0.97 115 0.750 0.528 0.767- 100 0.98 116 0.481 0.619 0.795- 101 1.00 117 0.386 0.673 0.749- 101 0.98 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.127292260 0.128399010 0.385875680 0.372961410 0.122297560 0.307011420 0.302303070 0.087828000 0.608613390 0.099671470 0.395842480 0.149536170 0.092667310 0.380296580 0.462427070 0.350710730 0.369184480 0.228489360 0.344295250 0.346600220 0.536479590 0.128097570 0.629523470 0.381833810 0.378854250 0.622593460 0.306521930 0.332536740 0.590342760 0.618779780 0.112758130 0.894357160 0.146443180 0.087529420 0.874328690 0.463423810 0.358862160 0.870088210 0.228354700 0.345000480 0.838563210 0.539173980 0.624037550 0.171534420 0.386589610 0.868708390 0.097247340 0.308061050 0.814266880 0.121416120 0.616678430 0.595908050 0.367344790 0.148398230 0.599261110 0.423024210 0.460845430 0.846143760 0.345892770 0.229347060 0.837346100 0.352707010 0.535781640 0.631416250 0.677160250 0.385005610 0.875105840 0.602964120 0.304935110 0.817754170 0.655944420 0.650689050 0.603214640 0.867870400 0.147460620 0.589281300 0.923216420 0.463085900 0.856241350 0.848644390 0.226295450 0.840508390 0.855976490 0.544468340 0.965236290 0.386546630 0.650846730 0.542860450 0.215394000 0.649489820 0.575555690 0.509885070 0.699284870 0.070714090 0.015555820 0.103213310 0.080628660 0.029074540 0.438349610 0.300600280 0.241095780 0.268275650 0.301193260 0.186462270 0.552039770 0.153543980 0.269015060 0.107462500 0.155313720 0.276908670 0.414850650 0.417300300 0.489915190 0.267753070 0.357682070 0.436920390 0.595009410 0.464312050 0.309261900 0.183952980 0.447571270 0.375272510 0.480522270 0.221845310 0.435845830 0.194267980 0.197295190 0.406919690 0.513589310 0.266469850 0.070596270 0.356161400 0.151200880 0.070729330 0.637518490 0.013143400 0.145037230 0.335993460 0.896630110 0.230237940 0.658357670 0.049918470 0.520674400 0.109576520 0.070029880 0.527430350 0.431134110 0.307453160 0.742494970 0.268099190 0.378514050 0.687503730 0.564581680 0.164932150 0.762956370 0.106521040 0.143175140 0.778628660 0.411992180 0.420884690 0.992586500 0.268166750 0.375870500 0.944208210 0.591340790 0.475729770 0.809741780 0.185460580 0.438970980 0.870580210 0.483504980 0.232650970 0.935321540 0.192038640 0.185973460 0.863975640 0.519668470 0.276213680 0.577709010 0.358288880 0.027860030 0.642646800 0.326852800 0.923545310 0.537576760 0.679521970 0.557103240 0.988154500 0.104382000 0.574680560 0.080601720 0.441368540 0.816568610 0.195257670 0.256357540 0.784551710 0.200395020 0.556014130 0.649630210 0.237167430 0.108145120 0.657947410 0.325034500 0.410079800 0.878215430 0.445231650 0.283426820 0.922025130 0.428132020 0.585807680 0.974254540 0.329665280 0.185763600 0.945593960 0.326838710 0.486993970 0.715403500 0.405654950 0.194417700 0.704895800 0.435646650 0.514432530 0.757940430 0.097847130 0.359697430 0.668049720 0.096878470 0.650749550 0.507396410 0.186302410 0.337791170 0.392830880 0.149139710 0.662110700 0.553335650 0.489347550 0.105589290 0.587004470 0.579372160 0.437938440 0.825293320 0.696036310 0.251298590 0.837345970 0.718354450 0.585179020 0.653746100 0.736215110 0.107381270 0.647579130 0.831070090 0.410800980 0.888703810 0.944959390 0.281443250 0.886680790 0.978151310 0.593568430 0.984242290 0.834967410 0.182736220 0.935789950 0.828946840 0.485877750 0.725910400 0.909884240 0.191503380 0.692150180 0.906507110 0.519164360 0.775356140 0.622372230 0.359647080 0.669731090 0.578492790 0.649392120 0.519321740 0.681792840 0.334086530 0.425717540 0.587337520 0.679680710 0.564271020 0.343674160 0.691962540 0.541053130 0.267020560 0.582113560 0.829037240 0.778637210 0.698691270 0.121306610 0.366215080 0.673438430 0.175469340 0.643532530 0.628911280 0.651053790 0.513441240 0.762399410 0.392158650 0.670411150 0.791131370 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 0.615272070 0.226672930 0.559140280 0.081569220 0.013681800 0.619230850 0.767569110 0.856998380 0.694697220 0.149188500 0.269705710 0.675223160 0.122017610 0.612447870 0.661580590 0.749519900 0.528335920 0.767272230 0.480717040 0.618913970 0.794769830 0.386466000 0.673084390 0.749322980 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 0.30230307 0.08782800 0.60861339 0.09967147 0.39584248 0.14953617 0.09266731 0.38029658 0.46242707 0.35071073 0.36918448 0.22848936 0.34429525 0.34660022 0.53647959 0.12809757 0.62952347 0.38183381 0.37885425 0.62259346 0.30652193 0.33253674 0.59034276 0.61877978 0.11275813 0.89435716 0.14644318 0.08752942 0.87432869 0.46342381 0.35886216 0.87008821 0.22835470 0.34500048 0.83856321 0.53917398 0.62403755 0.17153442 0.38658961 0.86870839 0.09724734 0.30806105 0.81426688 0.12141612 0.61667843 0.59590805 0.36734479 0.14839823 0.59926111 0.42302421 0.46084543 0.84614376 0.34589277 0.22934706 0.83734610 0.35270701 0.53578164 0.63141625 0.67716025 0.38500561 0.87510584 0.60296412 0.30493511 0.81775417 0.65594442 0.65068905 0.60321464 0.86787040 0.14746062 0.58928130 0.92321642 0.46308590 0.85624135 0.84864439 0.22629545 0.84050839 0.85597649 0.54446834 0.96523629 0.38654663 0.65084673 0.54286045 0.21539400 0.64948982 0.57555569 0.50988507 0.69928487 0.07071409 0.01555582 0.10321331 0.08062866 0.02907454 0.43834961 0.30060028 0.24109578 0.26827565 0.30119326 0.18646227 0.55203977 0.15354398 0.26901506 0.10746250 0.15531372 0.27690867 0.41485065 0.41730030 0.48991519 0.26775307 0.35768207 0.43692039 0.59500941 0.46431205 0.30926190 0.18395298 0.44757127 0.37527251 0.48052227 0.22184531 0.43584583 0.19426798 0.19729519 0.40691969 0.51358931 0.26646985 0.07059627 0.35616140 0.15120088 0.07072933 0.63751849 0.01314340 0.14503723 0.33599346 0.89663011 0.23023794 0.65835767 0.04991847 0.52067440 0.10957652 0.07002988 0.52743035 0.43113411 0.30745316 0.74249497 0.26809919 0.37851405 0.68750373 0.56458168 0.16493215 0.76295637 0.10652104 0.14317514 0.77862866 0.41199218 0.42088469 0.99258650 0.26816675 0.37587050 0.94420821 0.59134079 0.47572977 0.80974178 0.18546058 0.43897098 0.87058021 0.48350498 0.23265097 0.93532154 0.19203864 0.18597346 0.86397564 0.51966847 0.27621368 0.57770901 0.35828888 0.02786003 0.64264680 0.32685280 0.92354531 0.53757676 0.67952197 0.55710324 0.98815450 0.10438200 0.57468056 0.08060172 0.44136854 0.81656861 0.19525767 0.25635754 0.78455171 0.20039502 0.55601413 0.64963021 0.23716743 0.10814512 0.65794741 0.32503450 0.41007980 0.87821543 0.44523165 0.28342682 0.92202513 0.42813202 0.58580768 0.97425454 0.32966528 0.18576360 0.94559396 0.32683871 0.48699397 0.71540350 0.40565495 0.19441770 0.70489580 0.43564665 0.51443253 0.75794043 0.09784713 0.35969743 0.66804972 0.09687847 0.65074955 0.50739641 0.18630241 0.33779117 0.39283088 0.14913971 0.66211070 0.55333565 0.48934755 0.10558929 0.58700447 0.57937216 0.43793844 0.82529332 0.69603631 0.25129859 0.83734597 0.71835445 0.58517902 0.65374610 0.73621511 0.10738127 0.64757913 0.83107009 0.41080098 0.88870381 0.94495939 0.28144325 0.88668079 0.97815131 0.59356843 0.98424229 0.83496741 0.18273622 0.93578995 0.82894684 0.48587775 0.72591040 0.90988424 0.19150338 0.69215018 0.90650711 0.51916436 0.77535614 0.62237223 0.35964708 0.66973109 0.57849279 0.64939212 0.51932174 0.68179284 0.33408653 0.42571754 0.58733752 0.67968071 0.56427102 0.34367416 0.69196254 0.54105313 0.26702056 0.58211356 0.82903724 0.77863721 0.69869127 0.12130661 0.36621508 0.67343843 0.17546934 0.64353253 0.62891128 0.65105379 0.51344124 0.76239941 0.39215865 0.67041115 0.79113137 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 0.61527207 0.22667293 0.55914028 0.08156922 0.01368180 0.61923085 0.76756911 0.85699838 0.69469722 0.14918850 0.26970571 0.67522316 0.12201761 0.61244787 0.66158059 0.74951990 0.52833592 0.76727223 0.48071704 0.61891397 0.79476983 0.38646600 0.67308439 0.74932298 position of ions in cartesian coordinates (Angst): 1.24037651 1.25116104 9.04017195 3.63425533 1.19170656 7.19256530 2.94573785 0.85582414 14.25839974 0.97123070 3.85721579 3.50328554 0.90297992 3.70573157 10.83359342 3.41743758 3.59745171 5.35297561 3.35492309 3.37738346 12.56847216 1.24822371 6.13427814 8.94548031 3.69167705 6.06674990 7.18109769 3.24034441 5.75248876 14.49657468 1.09875130 8.71490236 3.43082396 0.85291468 8.51973854 10.85694473 3.49686772 8.47841795 5.34982084 3.36179508 8.17122826 12.63159547 6.08082158 1.67148628 9.05689767 8.46497254 0.94760920 7.21715570 7.93447704 1.18311753 14.44734492 5.80671873 3.57952518 3.47662625 5.83939202 4.12208327 10.79653926 8.24509556 3.37048984 5.37306953 8.15936835 3.43688997 12.55212081 6.15272199 6.59846617 9.01978823 8.52731134 5.87547533 7.14392218 7.96845831 6.39173233 15.24413484 5.87791648 8.45680690 3.45466022 5.74214556 8.99611623 10.84902828 8.34348971 8.26946250 5.30157739 8.19018271 8.34090883 12.75563004 9.40557129 3.76663406 15.24782892 5.28980594 2.09886806 15.21603967 5.60839882 4.96848329 16.38262216 0.68906072 0.15158089 2.41804840 0.78567146 0.28331162 10.26951439 2.92914532 2.34931443 6.28507608 2.93492351 1.81694803 12.93301108 1.49618168 2.62136883 2.51759706 1.51342659 2.69828669 9.71898828 4.06630766 4.77389038 6.27283324 3.48536855 4.25749209 13.93969005 4.52440520 3.01354692 4.30959155 4.36127768 3.65677542 11.25752197 2.16173169 4.24702124 4.55124807 1.92250747 3.96515567 12.03220601 2.59656749 0.68791265 8.34403531 1.47334976 0.68920922 14.93557918 0.12807350 1.41328918 7.87154726 8.73705071 2.24351216 15.42379282 0.48642155 5.07361797 2.56712365 0.68239356 5.13945011 10.10047197 2.99592198 7.23510859 6.28094203 3.68836203 6.69925635 13.22683893 1.60715165 7.43449102 2.49554084 1.39514438 7.58720682 9.65202096 4.10123510 9.67208048 6.28252481 3.66260243 9.20066694 13.85374280 4.63566311 7.89038302 4.34491112 4.27747370 8.48321215 11.32739995 2.26702550 9.11407239 4.49901981 1.81218491 8.41885511 12.17462662 2.69151449 5.62938146 8.39387723 0.27147705 6.26215607 7.65740281 8.99932104 5.23831997 15.91962327 5.42859224 9.62889366 2.44542809 5.59987127 0.78540895 10.34024092 7.95690584 1.90265322 6.00586241 7.64492292 1.95271320 13.02612111 6.33020465 2.31103533 2.53358926 6.41125011 3.16724018 9.60721833 8.55761218 4.33847967 6.64003284 8.98450791 4.17185541 13.72411487 9.49344800 3.21236398 4.35201018 9.21417014 3.18482098 11.40913889 6.97112063 3.95283164 4.55475566 6.86873024 4.24508036 12.05196069 7.38561409 0.95345375 8.42687629 6.50969025 0.94401481 15.24555222 4.94423299 1.81539030 7.91366344 3.82786980 1.45326506 15.51171760 5.39187964 4.76835912 2.47371210 5.71995940 5.64558773 10.25988163 8.04192220 6.78240054 5.88734295 8.15936708 6.99987563 13.70938682 6.37031120 7.17391562 2.51569403 6.31021827 8.09821290 9.62411390 8.65981431 9.20798668 6.59356240 8.64010136 9.53141937 13.90593124 9.59077183 8.13618963 4.28108569 9.11863673 8.07752327 11.38298845 7.07350323 8.86620320 4.48647991 6.74453284 8.83329536 12.16281649 7.55531834 6.06459417 8.42569670 6.52607405 5.63701886 15.21375078 5.06043722 6.64360761 7.82687232 4.14832794 5.72320474 15.92334218 5.49843739 3.34887099 16.21107696 5.27219484 2.60193378 13.63757021 8.07840416 7.58729014 16.36871549 1.18205043 3.56851693 15.77710004 1.70982940 6.27078690 14.73393222 6.34407647 5.00313574 17.86124941 3.82131938 6.53270078 18.53437257 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 5.99540794 2.20877357 13.09935955 0.79483658 0.13331984 14.50714220 7.47943903 8.35086645 16.27514417 1.45374048 2.62809874 15.81891212 1.18897864 5.96788803 15.49929836 7.30356175 5.14827427 17.97540828 4.68426067 6.03089578 18.61961325 3.76584837 6.55874968 17.55489899 -------------------------------------------------------------------------------------------------------- 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 426149. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12083. 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 1351 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) : 0.4230191E+04 (-0.2386091E+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 = 45856.05132598 -Hartree energ DENC = -75967.59352764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.67473479 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00894260 eigenvalues EBANDS = -1931.01015151 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4230.19124061 eV energy without entropy = 4230.18229802 energy(sigma->0) = 4230.18825975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3348 total energy-change (2. order) :-0.4658074E+04 (-0.4560326E+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 = 45856.05132598 -Hartree energ DENC = -75967.59352764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.67473479 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01466353 eigenvalues EBANDS = -6589.08977469 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.88266163 eV energy without entropy = -427.89732516 energy(sigma->0) = -427.88754947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5146151E+03 (-0.5123578E+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 = 45856.05132598 -Hartree energ DENC = -75967.59352764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.67473479 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01165663 eigenvalues EBANDS = -7103.70188517 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.49777902 eV energy without entropy = -942.50943564 energy(sigma->0) = -942.50166456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1236655E+02 (-0.1231939E+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 = 45856.05132598 -Hartree energ DENC = -75967.59352764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.67473479 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01164250 eigenvalues EBANDS = -7116.06842510 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.86433308 eV energy without entropy = -954.87597557 energy(sigma->0) = -954.86821391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4081843E+00 (-0.4076338E+00) number of electron 559.9999779 magnetization augmentation part 51.8747417 magnetization Broyden mixing: rms(total) = 0.81133E+01 rms(broyden)= 0.81077E+01 rms(prec ) = 0.84254E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45856.05132598 -Hartree energ DENC = -75967.59352764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.67473479 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01164027 eigenvalues EBANDS = -7116.47660722 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.27251743 eV energy without entropy = -955.28415769 energy(sigma->0) = -955.27639751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080504E+03 (-0.4710213E+02) number of electron 559.9999820 magnetization augmentation part 42.2216859 magnetization Broyden mixing: rms(total) = 0.37580E+01 rms(broyden)= 0.37557E+01 rms(prec ) = 0.37907E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1328 1.1328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45856.05132598 -Hartree energ DENC = -77272.35218351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.57642796 PAW double counting = 45843.75436036 -45447.07487062 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5763.90597548 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22214847 eV energy without entropy = -847.23374432 energy(sigma->0) = -847.22601376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4637784E+00 (-0.1431251E+01) number of electron 559.9999823 magnetization augmentation part 41.5472826 magnetization Broyden mixing: rms(total) = 0.14598E+01 rms(broyden)= 0.14596E+01 rms(prec ) = 0.14878E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2768 1.2768 1.2768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45856.05132598 -Hartree energ DENC = -77478.86969575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.59863230 PAW double counting = 65383.74672204 -64986.70255055 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5568.31157094 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.75837006 eV energy without entropy = -846.76996594 energy(sigma->0) = -846.76223535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3305978E+00 (-0.9608236E-01) number of electron 559.9999823 magnetization augmentation part 41.7595923 magnetization Broyden mixing: rms(total) = 0.59457E+00 rms(broyden)= 0.59456E+00 rms(prec ) = 0.61179E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5595 1.0865 1.0865 2.5056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45856.05132598 -Hartree energ DENC = -77575.80443333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.55147284 PAW double counting = 75350.94211867 -74953.94084959 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5474.95617371 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.42777229 eV energy without entropy = -846.43936816 energy(sigma->0) = -846.43163758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4149433E-01 (-0.4136746E-01) number of electron 559.9999823 magnetization augmentation part 41.6847070 magnetization Broyden mixing: rms(total) = 0.85705E-01 rms(broyden)= 0.85660E-01 rms(prec ) = 0.96008E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4958 2.5189 1.0360 1.0360 1.3925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45856.05132598 -Hartree energ DENC = -77700.43961941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.46268265 PAW double counting = 83180.45034444 -82784.02032398 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5355.61945450 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38627796 eV energy without entropy = -846.39787383 energy(sigma->0) = -846.39014325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.6483430E-02 (-0.7241264E-02) number of electron 559.9999823 magnetization augmentation part 41.6429331 magnetization Broyden mixing: rms(total) = 0.59943E-01 rms(broyden)= 0.59915E-01 rms(prec ) = 0.67980E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3818 2.5513 1.6627 1.0278 1.0278 0.6393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45856.05132598 -Hartree energ DENC = -77722.92681149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.98176261 PAW double counting = 82728.64669653 -82332.18156132 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5333.69294056 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39276139 eV energy without entropy = -846.40435726 energy(sigma->0) = -846.39662668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.3617364E-03 (-0.6626814E-03) number of electron 559.9999823 magnetization augmentation part 41.6554304 magnetization Broyden mixing: rms(total) = 0.33930E-01 rms(broyden)= 0.33926E-01 rms(prec ) = 0.42595E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4655 2.5154 2.2171 1.0252 1.0252 1.0051 1.0051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45856.05132598 -Hartree energ DENC = -77733.85242783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.09404798 PAW double counting = 82517.69686417 -82121.15314021 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5322.95783659 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39239965 eV energy without entropy = -846.40399552 energy(sigma->0) = -846.39626494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.7209561E-03 (-0.6571535E-03) number of electron 559.9999823 magnetization augmentation part 41.6563454 magnetization Broyden mixing: rms(total) = 0.11640E-01 rms(broyden)= 0.11629E-01 rms(prec ) = 0.20831E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4991 2.9452 2.5198 1.1436 1.1436 0.8939 0.9238 0.9238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45856.05132598 -Hartree energ DENC = -77750.60575396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.23273781 PAW double counting = 82208.45564810 -81811.84769357 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5306.40815182 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39312061 eV energy without entropy = -846.40471648 energy(sigma->0) = -846.39698590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) :-0.2959432E-02 (-0.4328727E-03) number of electron 559.9999823 magnetization augmentation part 41.6610919 magnetization Broyden mixing: rms(total) = 0.13242E-01 rms(broyden)= 0.13236E-01 rms(prec ) = 0.17423E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5052 3.1109 2.5447 1.1604 1.1604 1.1452 1.1452 0.8875 0.8875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45856.05132598 -Hartree energ DENC = -77763.67636160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.30783977 PAW double counting = 82101.70568537 -81705.04920071 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5293.46413571 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39608004 eV energy without entropy = -846.40767591 energy(sigma->0) = -846.39994533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.3866336E-02 (-0.2984182E-03) number of electron 559.9999823 magnetization augmentation part 41.6609134 magnetization Broyden mixing: rms(total) = 0.92123E-02 rms(broyden)= 0.92034E-02 rms(prec ) = 0.12078E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5873 3.4190 2.4720 2.1081 1.1610 1.1610 0.8784 1.0381 1.0242 1.0242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45856.05132598 -Hartree energ DENC = -77771.28693187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.33353689 PAW double counting = 82151.91522634 -81755.25720617 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5285.88466440 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39994638 eV energy without entropy = -846.41154225 energy(sigma->0) = -846.40381167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.4463785E-02 (-0.1179870E-03) number of electron 559.9999823 magnetization augmentation part 41.6584526 magnetization Broyden mixing: rms(total) = 0.36909E-02 rms(broyden)= 0.36846E-02 rms(prec ) = 0.55318E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7010 4.7138 2.7574 2.4882 1.0935 1.0935 1.0765 1.0765 0.9146 0.9146 0.8819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45856.05132598 -Hartree energ DENC = -77779.68029046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.37059929 PAW double counting = 82243.31668130 -81846.66734937 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5277.52414376 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40441016 eV energy without entropy = -846.41600603 energy(sigma->0) = -846.40827545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2201372E-02 (-0.3947532E-04) number of electron 559.9999823 magnetization augmentation part 41.6576352 magnetization Broyden mixing: rms(total) = 0.37425E-02 rms(broyden)= 0.37413E-02 rms(prec ) = 0.44261E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7207 5.3189 2.8385 2.4729 1.0423 1.0423 1.0388 1.0388 1.2178 1.1310 0.9211 0.8650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45856.05132598 -Hartree energ DENC = -77784.00040316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.37454259 PAW double counting = 82261.95080574 -81865.30423656 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5273.20741298 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40661153 eV energy without entropy = -846.41820741 energy(sigma->0) = -846.41047682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1067023E-02 (-0.2470469E-04) number of electron 559.9999823 magnetization augmentation part 41.6578722 magnetization Broyden mixing: rms(total) = 0.26173E-02 rms(broyden)= 0.26152E-02 rms(prec ) = 0.30726E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7142 5.6312 2.8359 2.4523 1.3261 1.2565 1.2565 0.9972 0.9972 1.0573 1.0573 0.8514 0.8514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45856.05132598 -Hartree energ DENC = -77785.25231588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.36940554 PAW double counting = 82248.13902365 -81851.49318879 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5271.95069592 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40767856 eV energy without entropy = -846.41927443 energy(sigma->0) = -846.41154385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2490 total energy-change (2. order) :-0.6754884E-03 (-0.3130534E-05) number of electron 559.9999823 magnetization augmentation part 41.6580476 magnetization Broyden mixing: rms(total) = 0.13813E-02 rms(broyden)= 0.13811E-02 rms(prec ) = 0.17544E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8613 6.8096 3.1686 2.5328 2.4906 0.9669 0.9669 1.1915 1.1915 1.0528 1.0528 0.8743 0.9493 0.9493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45856.05132598 -Hartree energ DENC = -77785.91070204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.36720398 PAW double counting = 82237.52251600 -81840.87731808 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5271.29014675 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40835405 eV energy without entropy = -846.41994992 energy(sigma->0) = -846.41221934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2724 total energy-change (2. order) :-0.5780161E-03 (-0.4305776E-05) number of electron 559.9999823 magnetization augmentation part 41.6583869 magnetization Broyden mixing: rms(total) = 0.69766E-03 rms(broyden)= 0.69682E-03 rms(prec ) = 0.84562E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8491 7.1159 3.3808 2.5805 2.4899 0.9849 0.9849 1.2117 1.2117 1.0227 1.0227 0.8605 0.8605 1.0805 1.0805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45856.05132598 -Hartree energ DENC = -77786.64881703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.36476549 PAW double counting = 82230.92583640 -81834.28132824 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5270.54948152 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40893206 eV energy without entropy = -846.42052793 energy(sigma->0) = -846.41279735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2589 total energy-change (2. order) :-0.9330241E-04 (-0.2889407E-05) number of electron 559.9999823 magnetization augmentation part 41.6581466 magnetization Broyden mixing: rms(total) = 0.63888E-03 rms(broyden)= 0.63785E-03 rms(prec ) = 0.71901E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8124 7.3477 3.4968 2.7995 2.4757 1.2658 1.2658 0.9819 0.9819 1.1938 0.9251 0.9251 1.0172 1.0172 0.8313 0.6610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45856.05132598 -Hartree energ DENC = -77786.77225237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.36684130 PAW double counting = 82232.49185650 -81835.84732701 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5270.42823662 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40902536 eV energy without entropy = -846.42062124 energy(sigma->0) = -846.41289065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.4337931E-04 (-0.3343462E-06) number of electron 559.9999823 magnetization augmentation part 41.6582532 magnetization Broyden mixing: rms(total) = 0.55273E-03 rms(broyden)= 0.55269E-03 rms(prec ) = 0.60211E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8296 7.5147 3.7542 2.8239 2.4530 1.6859 0.9578 0.9578 1.2197 1.2197 0.9898 0.9898 1.0595 1.0595 0.8542 0.8668 0.8668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45856.05132598 -Hartree energ DENC = -77786.81986083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.36701613 PAW double counting = 82231.97052502 -81835.32492653 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5270.38191538 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40906874 eV energy without entropy = -846.42066462 energy(sigma->0) = -846.41293403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.2440973E-04 (-0.2266098E-06) number of electron 559.9999823 magnetization augmentation part 41.6583019 magnetization Broyden mixing: rms(total) = 0.25760E-03 rms(broyden)= 0.25749E-03 rms(prec ) = 0.29070E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8955 7.8073 4.6049 2.9213 2.4987 2.2012 0.9799 0.9799 1.2289 1.2289 0.9798 0.9798 1.0334 1.0334 1.0307 1.0307 0.8428 0.8428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45856.05132598 -Hartree energ DENC = -77786.86226546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.36740561 PAW double counting = 82233.98199785 -81837.33576437 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5270.34055962 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40909315 eV energy without entropy = -846.42068903 energy(sigma->0) = -846.41295844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.9458381E-05 (-0.1705390E-06) number of electron 559.9999823 magnetization augmentation part 41.6583019 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45856.05132598 -Hartree energ DENC = -77786.91077731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.36823792 PAW double counting = 82234.52865223 -81837.88223610 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5270.29307220 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40910261 eV energy without entropy = -846.42069848 energy(sigma->0) = -846.41296790 -------------------------------------------------------------------------------------------------------- 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 -90.2915 2 -90.2886 3 -90.2061 4 -89.9491 5 -90.0521 6 -90.2134 7 -90.3862 8 -90.1774 9 -90.2335 10 -90.2743 11 -89.9216 12 -90.4193 13 -90.2010 14 -90.3148 15 -90.4401 16 -90.2700 17 -91.1855 18 -89.9626 19 -90.3757 20 -90.1850 21 -90.4715 22 -90.2305 23 -90.1647 24 -90.7381 25 -89.9416 26 -90.5584 27 -90.1791 28 -91.2040 29 -90.8210 30 -90.6473 31 -90.8843 32 -75.4377 33 -76.2906 34 -76.1422 35 -75.9942 36 -76.4519 37 -76.1074 38 -76.1356 39 -75.8431 40 -76.0546 41 -76.2190 42 -76.0635 43 -75.7096 44 -76.1820 45 -76.3155 46 -76.1832 47 -76.7747 48 -75.4662 49 -75.9717 50 -76.0953 51 -76.1186 52 -76.4197 53 -76.2114 54 -76.1503 55 -76.1875 56 -76.0424 57 -76.3127 58 -76.0433 59 -76.3444 60 -76.1125 61 -76.0664 62 -76.6000 63 -75.4664 64 -76.4868 65 -76.1245 66 -76.9325 67 -76.5033 68 -76.4170 69 -76.1092 70 -76.6113 71 -76.0658 72 -76.3559 73 -76.0497 74 -76.5529 75 -76.2599 76 -76.7525 77 -76.2766 78 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----------------------------------------------------------------------------------- 1.24038 1.25116 9.04017 0.011355 0.070589 0.070532 3.63426 1.19171 7.19257 -0.079845 -0.054507 -0.071176 2.94574 0.85582 14.25840 0.063635 -0.019603 0.002941 0.97123 3.85722 3.50329 -0.012332 -0.028392 -0.021337 0.90298 3.70573 10.83359 -0.100633 0.500575 -0.589942 3.41744 3.59745 5.35298 -0.004780 0.008289 -0.077392 3.35492 3.37738 12.56847 0.026478 -0.037286 -0.006076 1.24822 6.13428 8.94548 -0.104713 -0.233934 0.222665 3.69168 6.06675 7.18110 -0.034350 0.005681 0.037371 3.24034 5.75249 14.49657 0.330284 -0.143022 0.240078 1.09875 8.71490 3.43082 -0.003055 -0.011336 -0.036687 0.85291 8.51974 10.85694 0.346777 -0.133737 -0.034957 3.49687 8.47842 5.34982 -0.012867 -0.032857 -0.082700 3.36180 8.17123 12.63160 0.033825 -0.036815 0.033832 6.08082 1.67149 9.05690 0.015536 -0.053030 -0.214004 8.46497 0.94761 7.21716 0.075648 -0.025398 -0.107844 7.93448 1.18312 14.44734 -0.121746 -0.014337 0.033530 5.80672 3.57953 3.47663 0.042668 -0.016142 -0.010113 5.83939 4.12208 10.79654 -0.344706 0.849923 -0.251419 8.24510 3.37049 5.37307 0.016619 0.057541 -0.081151 8.15937 3.43689 12.55212 0.098190 0.012472 -0.007893 6.15272 6.59847 9.01979 -0.062445 -0.082927 0.113755 8.52731 5.87548 7.14392 0.060899 0.015948 0.021500 7.96846 6.39173 15.24413 0.166939 0.158266 -0.094158 5.87792 8.45681 3.45466 0.041156 -0.006291 -0.000729 5.74215 8.99612 10.84903 0.294226 -0.632504 0.531620 8.34349 8.26946 5.30158 -0.001189 0.011533 -0.104124 8.19018 8.34091 12.75563 0.064031 -0.018268 0.015919 9.40557 3.76663 15.24783 0.115676 0.028998 -0.038060 5.28981 2.09887 15.21604 -0.068721 -0.152760 -0.230276 5.60840 4.96848 16.38262 -0.547441 -0.133792 -1.169173 0.68906 0.15158 2.41805 -0.011199 -0.016584 0.018841 0.78567 0.28331 10.26951 -0.118994 0.005192 -0.067766 2.92915 2.34931 6.28508 0.005023 0.009488 0.032427 2.93492 1.81695 12.93301 -0.028947 0.012124 -0.026745 1.49618 2.62137 2.51760 0.004760 0.038077 0.009261 1.51343 2.69829 9.71899 -0.025198 -0.156999 -0.070873 4.06631 4.77389 6.27283 0.020676 -0.070706 -0.010065 3.48537 4.25749 13.93969 0.091808 -0.176308 -0.020180 4.52441 3.01355 4.30959 0.033033 -0.021456 0.010539 4.36128 3.65678 11.25752 -0.548491 -0.667392 1.269669 2.16173 4.24702 4.55125 -0.041642 0.021339 0.017406 1.92251 3.96516 12.03221 0.052067 -0.012370 -0.016651 2.59657 0.68791 8.34404 0.026378 -0.004805 -0.018406 1.47335 0.68921 14.93558 -0.036160 0.009095 -0.028785 0.12807 1.41329 7.87155 -0.037602 0.027776 -0.028484 8.73705 2.24351 15.42379 -0.050773 0.004572 0.031659 0.48642 5.07362 2.56712 -0.005157 -0.015909 0.022360 0.68239 5.13945 10.10047 -0.275157 0.170502 -0.471809 2.99592 7.23511 6.28094 -0.015278 0.049156 -0.007732 3.68836 6.69926 13.22684 0.267554 0.049178 0.187677 1.60715 7.43449 2.49554 0.003756 0.001754 0.020264 1.39514 7.58721 9.65202 -0.027329 0.135218 0.056535 4.10124 9.67208 6.28252 0.019907 -0.027810 0.021864 3.66260 9.20067 13.85374 -0.005157 0.007417 -0.016528 4.63566 7.89038 4.34491 0.013840 0.003316 0.030411 4.27747 8.48321 11.32740 0.114269 -0.039876 -0.040678 2.26703 9.11407 4.49902 -0.018511 0.024848 0.031106 1.81218 8.41886 12.17463 0.064993 -0.082539 -0.031448 2.69151 5.62938 8.39388 0.062183 0.023081 -0.068350 0.27148 6.26216 7.65740 -0.010869 0.065680 -0.075915 8.99932 5.23832 15.91962 -0.189306 0.044951 -0.028638 5.42859 9.62889 2.44543 0.010770 -0.012025 0.011882 5.59987 0.78541 10.34024 0.075200 -0.049150 0.236315 7.95691 1.90265 6.00586 -0.028150 0.025551 0.038274 7.64492 1.95271 13.02612 0.040256 0.026938 -0.003822 6.33020 2.31104 2.53359 -0.014491 0.024435 0.007489 6.41125 3.16724 9.60722 0.087184 -0.049892 0.198040 8.55761 4.33848 6.64003 -0.013041 -0.087272 -0.033041 8.98451 4.17186 13.72411 0.009802 0.012113 0.040295 9.49345 3.21236 4.35201 0.051091 -0.031031 0.000452 9.21417 3.18482 11.40914 1.021924 -0.322886 -1.696524 6.97112 3.95283 4.55476 -0.043987 0.014039 0.012920 6.86873 4.24508 12.05196 0.061101 -0.000842 0.016005 7.38561 0.95345 8.42688 -0.090595 0.026104 0.080655 6.50969 0.94401 15.24555 -0.127502 0.226867 0.005307 4.94423 1.81539 7.91366 0.076787 0.017406 0.086570 3.82787 1.45327 15.51172 0.161382 0.053305 -0.030177 5.39188 4.76836 2.47371 -0.007678 -0.002944 -0.009480 5.71996 5.64559 10.25988 -0.187124 0.065083 -0.339826 8.04192 6.78240 5.88734 -0.033865 0.040681 0.003688 8.15937 6.99988 13.70939 0.107907 -0.025250 0.084036 6.37031 7.17392 2.51569 0.011832 0.018461 0.013141 6.31022 8.09821 9.62411 -0.006358 0.123231 -0.046012 8.65981 9.20799 6.59356 0.010797 -0.025650 0.019673 8.64010 9.53142 13.90593 0.045176 -0.002889 -0.022810 9.59077 8.13619 4.28109 0.062946 -0.027012 0.017994 9.11864 8.07752 11.38299 -0.772281 0.400238 1.678181 7.07350 8.86620 4.48648 -0.053512 0.039223 -0.001632 6.74453 8.83330 12.16282 0.062106 -0.007001 0.013592 7.55532 6.06459 8.42570 -0.020262 -0.007537 -0.003923 6.52607 5.63702 15.21375 0.459406 0.079822 -0.113089 5.06044 6.64361 7.82687 0.008294 0.021792 -0.045191 4.14833 5.72320 15.92334 0.381873 -0.232778 0.384390 5.49844 3.34887 16.21108 0.002856 -0.275525 -0.133834 5.27219 2.60193 13.63757 0.027338 -0.113044 0.062793 8.07840 7.58729 16.36872 -0.139671 -0.115474 -0.134580 1.18205 3.56852 15.77710 0.006351 -0.045677 -0.017090 1.70983 6.27079 14.73393 0.226655 0.065115 0.379393 6.34408 5.00314 17.86125 -0.782857 0.685129 0.044610 3.82132 6.53270 18.53437 1.133185 -0.568871 -0.033300 0.99677 1.09538 2.51430 0.002998 -0.016098 -0.012924 1.93781 2.90544 1.70088 0.007433 -0.015463 -0.004028 0.92650 5.96792 2.56807 0.009729 0.010473 -0.010819 2.03831 7.68318 1.66149 0.000383 -0.015715 0.004556 5.76374 0.82128 2.53251 0.003069 -0.015190 -0.027595 6.70644 2.57656 1.67841 -0.000098 -0.011743 0.002959 5.76637 5.69054 2.53888 0.013358 0.017714 -0.011045 6.75992 7.42664 1.66255 0.003679 -0.019468 0.004607 5.99541 2.20877 13.09936 -0.027649 -0.020305 -0.013249 0.79484 0.13332 14.50714 -0.064413 -0.035526 -0.011125 7.47944 8.35087 16.27514 0.092281 -0.091635 0.012342 1.45374 2.62810 15.81891 0.016220 0.008089 0.001027 1.18898 5.96789 15.49930 0.119268 -0.028163 0.121832 7.30356 5.14827 17.97541 -0.360495 0.230791 -0.250472 4.68426 6.03090 18.61961 -0.840945 0.605872 0.480036 3.76585 6.55875 17.55490 -0.435259 0.170699 0.117034 ----------------------------------------------------------------------------------- total drift: 0.087619 0.058518 0.014522 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.4091026110 eV energy without entropy= -846.4206984849 energy(sigma->0) = -846.41296790 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.631 0.986 0.503 2.120 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.531 2.152 6 0.619 0.975 0.509 2.103 7 0.605 0.924 0.471 2.000 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.618 0.949 0.477 2.044 11 0.627 0.983 0.505 2.115 12 0.620 0.981 0.516 2.117 13 0.619 0.975 0.508 2.102 14 0.622 0.983 0.513 2.119 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.952 0.476 2.048 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.130 20 0.617 0.981 0.519 2.118 21 0.636 1.031 0.557 2.224 22 0.619 0.989 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.938 0.461 2.018 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 0.899 0.438 1.938 29 0.624 0.957 0.474 2.055 30 0.626 0.970 0.488 2.084 31 0.614 0.933 0.462 2.009 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 4.220 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 1.235 3.006 0.006 4.247 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.215 42 1.234 2.991 0.005 4.230 43 1.238 3.006 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.240 2.971 0.010 4.221 46 1.230 3.005 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 1.235 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 2.988 0.007 4.235 56 1.235 2.991 0.006 4.231 57 1.232 2.999 0.005 4.236 58 1.234 2.992 0.005 4.231 59 1.234 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 2.945 0.006 4.193 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 2.996 0.007 4.244 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 2.948 0.007 4.196 77 1.231 3.005 0.005 4.241 78 1.244 2.969 0.008 4.220 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 2.972 0.005 4.205 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 2.951 0.005 4.189 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 1.230 2.981 0.004 4.215 91 1.231 3.008 0.005 4.244 92 1.242 2.984 0.007 4.233 93 1.231 3.007 0.005 4.242 94 1.233 2.943 0.005 4.180 95 1.232 2.999 0.005 4.236 96 1.245 2.981 0.010 4.236 97 1.244 2.949 0.011 4.203 98 1.246 2.957 0.011 4.214 99 1.244 2.960 0.010 4.214 100 1.235 2.962 0.009 4.206 101 1.255 2.912 0.015 4.182 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.155 112 0.151 0.006 0.000 0.157 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.157 115 0.147 0.006 0.000 0.153 116 0.149 0.005 0.000 0.155 117 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 108.11 239.19 16.07 363.36 total amount of memory used by VASP MPI-rank0 426149. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12083. 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): 1047.520 User time (sec): 864.591 System time (sec): 182.929 Elapsed time (sec): 1048.559 Maximum memory used (kb): 940296. Average memory used (kb): N/A Minor page faults: 322050 Major page faults: 0 Voluntary context switches: 22333