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 2025.07.02 00:10:21 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 0.300 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65 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 0.345 0.536- 39 1.64 43 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 0.337 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.66 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 1.64 13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.347 0.836 0.539- 57 1.62 51 1.62 55 1.62 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 0.123 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 0.839 0.355 0.536- 72 1.57 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 0.823 0.655 0.649- 92 1.63 97 1.64 82 1.65 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 1.67 27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.842 0.858 0.544- 90 1.64 82 1.64 88 1.67 86 1.72 29 0.967 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.542 0.212 0.647- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.576 0.509 0.692- 92 1.63 95 1.63 94 1.64 100 1.64 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 0.298 0.185 0.551- 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 0.359 0.436 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 0.198 0.407 0.513- 5 1.59 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.148 0.071 0.636- 111 0.98 3 1.63 46 0.013 0.145 0.336- 16 1.62 1 1.62 47 0.895 0.232 0.659- 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 0.387 0.689 0.566- 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 0.374 0.944 0.591- 3 1.62 14 1.62 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 0.187 0.856 0.519- 14 1.63 12 1.64 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 0.926 0.537 0.680- 29 1.66 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 0.203 0.557- 17 1.64 21 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 0.925 0.429 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 1.57 5 1.63 73 0.715 0.406 0.194- 20 1.62 18 1.63 74 0.706 0.436 0.514- 21 1.60 19 1.63 75 0.758 0.098 0.360- 15 1.62 16 1.62 76 0.667 0.096 0.650- 17 1.65 30 1.67 77 0.507 0.186 0.338- 15 1.62 2 1.62 78 0.391 0.149 0.661- 30 1.62 3 1.65 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 0.846 0.720 0.585- 28 1.64 24 1.65 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 0.980 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 1.67 89 0.726 0.910 0.192- 27 1.62 25 1.63 90 0.693 0.906 0.519- 28 1.64 26 1.67 91 0.775 0.622 0.360- 22 1.61 23 1.62 92 0.678 0.570 0.643- 24 1.63 31 1.63 93 0.519 0.682 0.334- 22 1.62 9 1.62 94 0.430 0.586 0.679- 31 1.64 10 1.66 95 0.570 0.341 0.689- 30 1.62 31 1.63 96 0.538 0.260 0.580- 110 0.98 30 1.65 97 0.827 0.774 0.698- 112 0.97 24 1.64 98 0.124 0.365 0.672- 113 0.98 29 1.62 99 0.186 0.649 0.635- 114 0.97 10 1.63 100 0.633 0.543 0.757- 115 0.97 31 1.64 101 0.399 0.654 0.795- 117 0.97 116 0.98 102 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 0.616 0.224 0.558- 96 0.98 111 0.078 0.013 0.619- 45 0.98 112 0.770 0.855 0.695- 97 0.97 113 0.150 0.268 0.675- 98 0.98 114 0.136 0.610 0.667- 99 0.97 115 0.733 0.542 0.761- 100 0.97 116 0.495 0.627 0.801- 101 0.98 117 0.395 0.658 0.754- 101 0.97 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 0.299792990 0.087205780 0.607795610 0.099671470 0.395842480 0.149536170 0.092667310 0.380296580 0.462427070 0.350710730 0.369184480 0.228489360 0.344372130 0.344962660 0.536049450 0.128097570 0.629523470 0.381833810 0.378854250 0.622593460 0.306521930 0.337271340 0.589694600 0.619072350 0.112758130 0.894357160 0.146443180 0.087529420 0.874328690 0.463423810 0.358862160 0.870088210 0.228354700 0.346615870 0.836444670 0.539307260 0.624037550 0.171534420 0.386589610 0.868708390 0.097247340 0.308061050 0.814142690 0.123057360 0.617017840 0.595908050 0.367344790 0.148398230 0.599261110 0.423024210 0.460845430 0.846143760 0.345892770 0.229347060 0.838684210 0.354626400 0.536030920 0.631416250 0.677160250 0.385005610 0.875105840 0.602964120 0.304935110 0.822503220 0.654705790 0.649088290 0.603214640 0.867870400 0.147460620 0.589281300 0.923216420 0.463085900 0.856241350 0.848644390 0.226295450 0.842128460 0.857795090 0.544436560 0.967112440 0.387027140 0.650838010 0.541811300 0.212300420 0.647473620 0.575619690 0.508544460 0.692215270 0.070714090 0.015555820 0.103213310 0.080628660 0.029074540 0.438349610 0.300600280 0.241095780 0.268275650 0.297804260 0.185486470 0.551072370 0.153543980 0.269015060 0.107462500 0.155313720 0.276908670 0.414850650 0.417300300 0.489915190 0.267753070 0.358522930 0.435841410 0.594623530 0.464312050 0.309261900 0.183952980 0.447571270 0.375272510 0.480522270 0.221845310 0.435845830 0.194267980 0.198017460 0.407311050 0.513299480 0.266469850 0.070596270 0.356161400 0.148186140 0.070623760 0.636270370 0.013143400 0.145037230 0.335993460 0.894857090 0.232352260 0.659045370 0.049918470 0.520674400 0.109576520 0.070029880 0.527430350 0.431134110 0.307453160 0.742494970 0.268099190 0.387458270 0.688684350 0.566472560 0.164932150 0.762956370 0.106521040 0.143175140 0.778628660 0.411992180 0.420884690 0.992586500 0.268166750 0.374481260 0.944326960 0.590880080 0.475729770 0.809741780 0.185460580 0.438970980 0.870580210 0.483504980 0.232650970 0.935321540 0.192038640 0.187161130 0.856411270 0.519260870 0.276213680 0.577709010 0.358288880 0.027860030 0.642646800 0.326852800 0.925753570 0.537268710 0.679801850 0.557103240 0.988154500 0.104382000 0.574680560 0.080601720 0.441368540 0.816568610 0.195257670 0.256357540 0.785362300 0.202687050 0.556510970 0.649630210 0.237167430 0.108145120 0.657947410 0.325034500 0.410079800 0.878215430 0.445231650 0.283426820 0.925065860 0.429185100 0.585725250 0.974254540 0.329665280 0.185763600 0.945593960 0.326838710 0.486993970 0.715403500 0.405654950 0.194417700 0.705615270 0.436276400 0.514384010 0.757940430 0.097847130 0.359697430 0.667481400 0.096417780 0.650201360 0.507396410 0.186302410 0.337791170 0.391387920 0.149331240 0.661063840 0.553335650 0.489347550 0.105589290 0.587004470 0.579372160 0.437938440 0.825293320 0.696036310 0.251298590 0.846236290 0.719840640 0.584672990 0.653746100 0.736215110 0.107381270 0.647579130 0.831070090 0.410800980 0.888703810 0.944959390 0.281443250 0.887242590 0.980070040 0.593650880 0.984242290 0.834967410 0.182736220 0.935789950 0.828946840 0.485877750 0.725910400 0.909884240 0.191503380 0.692909130 0.906464320 0.519195340 0.775356140 0.622372230 0.359647080 0.678310840 0.570322870 0.643426710 0.519321740 0.681792840 0.334086530 0.429709050 0.585841650 0.678549980 0.569688650 0.341080070 0.689302490 0.538206360 0.260475190 0.579786700 0.826848630 0.774283100 0.698110740 0.123596520 0.365068060 0.672366740 0.185793870 0.649000480 0.634845260 0.633466200 0.542823710 0.756606470 0.399459140 0.654257220 0.795144170 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 0.615755630 0.224230290 0.557520140 0.077541720 0.012874550 0.618855650 0.769601610 0.855464400 0.694674690 0.150185090 0.268388750 0.674662690 0.135616450 0.609569550 0.666817790 0.732874060 0.542222510 0.760683640 0.494893500 0.626556570 0.801369100 0.394741260 0.657831390 0.753953900 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 0.29979299 0.08720578 0.60779561 0.09967147 0.39584248 0.14953617 0.09266731 0.38029658 0.46242707 0.35071073 0.36918448 0.22848936 0.34437213 0.34496266 0.53604945 0.12809757 0.62952347 0.38183381 0.37885425 0.62259346 0.30652193 0.33727134 0.58969460 0.61907235 0.11275813 0.89435716 0.14644318 0.08752942 0.87432869 0.46342381 0.35886216 0.87008821 0.22835470 0.34661587 0.83644467 0.53930726 0.62403755 0.17153442 0.38658961 0.86870839 0.09724734 0.30806105 0.81414269 0.12305736 0.61701784 0.59590805 0.36734479 0.14839823 0.59926111 0.42302421 0.46084543 0.84614376 0.34589277 0.22934706 0.83868421 0.35462640 0.53603092 0.63141625 0.67716025 0.38500561 0.87510584 0.60296412 0.30493511 0.82250322 0.65470579 0.64908829 0.60321464 0.86787040 0.14746062 0.58928130 0.92321642 0.46308590 0.85624135 0.84864439 0.22629545 0.84212846 0.85779509 0.54443656 0.96711244 0.38702714 0.65083801 0.54181130 0.21230042 0.64747362 0.57561969 0.50854446 0.69221527 0.07071409 0.01555582 0.10321331 0.08062866 0.02907454 0.43834961 0.30060028 0.24109578 0.26827565 0.29780426 0.18548647 0.55107237 0.15354398 0.26901506 0.10746250 0.15531372 0.27690867 0.41485065 0.41730030 0.48991519 0.26775307 0.35852293 0.43584141 0.59462353 0.46431205 0.30926190 0.18395298 0.44757127 0.37527251 0.48052227 0.22184531 0.43584583 0.19426798 0.19801746 0.40731105 0.51329948 0.26646985 0.07059627 0.35616140 0.14818614 0.07062376 0.63627037 0.01314340 0.14503723 0.33599346 0.89485709 0.23235226 0.65904537 0.04991847 0.52067440 0.10957652 0.07002988 0.52743035 0.43113411 0.30745316 0.74249497 0.26809919 0.38745827 0.68868435 0.56647256 0.16493215 0.76295637 0.10652104 0.14317514 0.77862866 0.41199218 0.42088469 0.99258650 0.26816675 0.37448126 0.94432696 0.59088008 0.47572977 0.80974178 0.18546058 0.43897098 0.87058021 0.48350498 0.23265097 0.93532154 0.19203864 0.18716113 0.85641127 0.51926087 0.27621368 0.57770901 0.35828888 0.02786003 0.64264680 0.32685280 0.92575357 0.53726871 0.67980185 0.55710324 0.98815450 0.10438200 0.57468056 0.08060172 0.44136854 0.81656861 0.19525767 0.25635754 0.78536230 0.20268705 0.55651097 0.64963021 0.23716743 0.10814512 0.65794741 0.32503450 0.41007980 0.87821543 0.44523165 0.28342682 0.92506586 0.42918510 0.58572525 0.97425454 0.32966528 0.18576360 0.94559396 0.32683871 0.48699397 0.71540350 0.40565495 0.19441770 0.70561527 0.43627640 0.51438401 0.75794043 0.09784713 0.35969743 0.66748140 0.09641778 0.65020136 0.50739641 0.18630241 0.33779117 0.39138792 0.14933124 0.66106384 0.55333565 0.48934755 0.10558929 0.58700447 0.57937216 0.43793844 0.82529332 0.69603631 0.25129859 0.84623629 0.71984064 0.58467299 0.65374610 0.73621511 0.10738127 0.64757913 0.83107009 0.41080098 0.88870381 0.94495939 0.28144325 0.88724259 0.98007004 0.59365088 0.98424229 0.83496741 0.18273622 0.93578995 0.82894684 0.48587775 0.72591040 0.90988424 0.19150338 0.69290913 0.90646432 0.51919534 0.77535614 0.62237223 0.35964708 0.67831084 0.57032287 0.64342671 0.51932174 0.68179284 0.33408653 0.42970905 0.58584165 0.67854998 0.56968865 0.34108007 0.68930249 0.53820636 0.26047519 0.57978670 0.82684863 0.77428310 0.69811074 0.12359652 0.36506806 0.67236674 0.18579387 0.64900048 0.63484526 0.63346620 0.54282371 0.75660647 0.39945914 0.65425722 0.79514417 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 0.61575563 0.22423029 0.55752014 0.07754172 0.01287455 0.61885565 0.76960161 0.85546440 0.69467469 0.15018509 0.26838875 0.67466269 0.13561645 0.60956955 0.66681779 0.73287406 0.54222251 0.76068364 0.49489350 0.62655657 0.80136910 0.39474126 0.65783139 0.75395390 position of ions in cartesian coordinates (Angst): 1.24037651 1.25116104 9.04017195 3.63425533 1.19170656 7.19256530 2.92127883 0.84976103 14.23924106 0.97123070 3.85721579 3.50328554 0.90297992 3.70573157 10.83359342 3.41743758 3.59745171 5.35297561 3.35567223 3.36142655 12.55839498 1.24822371 6.13427814 8.94548031 3.69167705 6.06674990 7.18109769 3.28647986 5.74617288 14.50342891 1.09875130 8.71490236 3.43082396 0.85291468 8.51973854 10.85694473 3.49686772 8.47841795 5.34982084 3.37753595 8.15058453 12.63471791 6.08082158 1.67148628 9.05689767 8.46497254 0.94760920 7.21715570 7.93326690 1.19911029 14.45529651 5.80671873 3.57952518 3.47662625 5.83939202 4.12208327 10.79653926 8.24509556 3.37048984 5.37306953 8.17240732 3.45559312 12.55796086 6.15272199 6.59846617 9.01978823 8.52731134 5.87547533 7.14392218 8.01473458 6.37966272 15.20663275 5.87791648 8.45680690 3.45466022 5.74214556 8.99611623 10.84902828 8.34348971 8.26946250 5.30157739 8.20596920 8.35862985 12.75488551 9.42385309 3.77131630 15.24762463 5.27958269 2.06872323 15.16880478 5.60902246 4.95541995 16.21699784 0.68906072 0.15158089 2.41804840 0.78567146 0.28331162 10.26951439 2.92914532 2.34931443 6.28507608 2.90190001 1.80743952 12.91034714 1.49618168 2.62136883 2.51759706 1.51342659 2.69828669 9.71898828 4.06630766 4.77389038 6.27283324 3.49356216 4.24697817 13.93064978 4.52440520 3.01354692 4.30959155 4.36127768 3.65677542 11.25752197 2.16173169 4.24702124 4.55124807 1.92954550 3.96896921 12.02541596 2.59656749 0.68791265 8.34403531 1.44397317 0.68818052 14.90633862 0.12807350 1.41328918 7.87154726 8.71977384 2.26411477 15.43990403 0.48642155 5.07361797 2.56712365 0.68239356 5.13945011 10.10047197 2.99592198 7.23510859 6.28094203 3.77551737 6.71076069 13.27113786 1.60715165 7.43449102 2.49554084 1.39514438 7.58720682 9.65202096 4.10123510 9.67208048 6.28252481 3.64906523 9.20182408 13.84294943 4.63566311 7.89038302 4.34491112 4.27747370 8.48321215 11.32739995 2.26702550 9.11407239 4.49901981 1.82375794 8.34514547 12.16507750 2.69151449 5.62938146 8.39387723 0.27147705 6.26215607 7.65740281 9.02083903 5.23531824 15.92618021 5.42859224 9.62889366 2.44542809 5.59987127 0.78540895 10.34024092 7.95690584 1.90265322 6.00586241 7.65282157 1.97504748 13.03776092 6.33020465 2.31103533 2.53358926 6.41125011 3.16724018 9.60721833 8.55761218 4.33847967 6.64003284 9.01413776 4.18211695 13.72218372 9.49344800 3.21236398 4.35201018 9.21417014 3.18482098 11.40913889 6.97112063 3.95283164 4.55475566 6.87574099 4.25121685 12.05082398 7.38561409 0.95345375 8.42687629 6.50415236 0.93952570 15.23270940 4.94423299 1.81539030 7.91366344 3.81380914 1.45513139 15.48719210 5.39187964 4.76835912 2.47371210 5.71995940 5.64558773 10.25988163 8.04192220 6.78240054 5.88734295 8.24599721 7.01435755 13.69753171 6.37031120 7.17391562 2.51569403 6.31021827 8.09821290 9.62411390 8.65981431 9.20798668 6.59356240 8.64557571 9.55011609 13.90786285 9.59077183 8.13618963 4.28108569 9.11863673 8.07752327 11.38298845 7.07350323 8.86620320 4.48647991 6.75192829 8.83287840 12.16354228 7.55531834 6.06459417 8.42569670 6.60967788 5.55740855 15.07399507 5.06043722 6.64360761 7.82687232 4.18722249 5.70862851 15.89685180 5.55122851 3.32359335 16.14875816 5.24445500 2.53815360 13.58305728 8.05707764 7.54486230 16.35511502 1.20436404 3.55734000 15.75199283 1.81043492 6.32406836 14.87295160 6.17269736 5.28944793 17.72553427 3.89245769 6.37529171 18.62838317 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 6.00011990 2.18497170 13.06140343 0.75559133 0.12545374 14.49835213 7.49924436 8.33591886 16.27461634 1.46345158 2.61526586 15.80578161 1.32149009 5.93984076 15.62199380 7.14135936 5.28358965 17.82105290 4.82240063 6.10536772 18.77421884 3.84648515 6.41011957 17.66339070 -------------------------------------------------------------------------------------------------------- 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 426146. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12080. 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 1349 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) : 0.4236922E+04 (-0.2386819E+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 = 46263.03469983 -Hartree energ DENC = -76365.42485393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.19941860 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01780422 eigenvalues EBANDS = -1933.96490981 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.92207532 eV energy without entropy = 4236.90427110 energy(sigma->0) = 4236.91614058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3372 total energy-change (2. order) :-0.4668295E+04 (-0.4568397E+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 = 46263.03469983 -Hartree energ DENC = -76365.42485393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.19941860 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02302253 eigenvalues EBANDS = -6602.26544601 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.37324257 eV energy without entropy = -431.39626510 energy(sigma->0) = -431.38091675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5118969E+03 (-0.5097064E+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 = 46263.03469983 -Hartree energ DENC = -76365.42485393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.19941860 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01305890 eigenvalues EBANDS = -7114.15239254 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.27015272 eV energy without entropy = -943.28321163 energy(sigma->0) = -943.27450569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1215285E+02 (-0.1210772E+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 = 46263.03469983 -Hartree energ DENC = -76365.42485393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.19941860 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01287994 eigenvalues EBANDS = -7126.30506393 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.42300308 eV energy without entropy = -955.43588302 energy(sigma->0) = -955.42729639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.3990301E+00 (-0.3985071E+00) number of electron 559.9999780 magnetization augmentation part 51.8876605 magnetization Broyden mixing: rms(total) = 0.81267E+01 rms(broyden)= 0.81210E+01 rms(prec ) = 0.84380E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46263.03469983 -Hartree energ DENC = -76365.42485393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.19941860 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01283529 eigenvalues EBANDS = -7126.70404940 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.82203320 eV energy without entropy = -955.83486849 energy(sigma->0) = -955.82631163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080218E+03 (-0.4702533E+02) number of electron 559.9999822 magnetization augmentation part 42.2526047 magnetization Broyden mixing: rms(total) = 0.37653E+01 rms(broyden)= 0.37630E+01 rms(prec ) = 0.37980E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1355 1.1355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46263.03469983 -Hartree energ DENC = -77667.81751774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.12132181 PAW double counting = 45928.55808603 -45531.92843685 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5776.49715356 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.80023367 eV energy without entropy = -847.81182949 energy(sigma->0) = -847.80409894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4660210E+00 (-0.1448570E+01) number of electron 559.9999825 magnetization augmentation part 41.5702680 magnetization Broyden mixing: rms(total) = 0.14616E+01 rms(broyden)= 0.14614E+01 rms(prec ) = 0.14896E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2788 1.2788 1.2788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46263.03469983 -Hartree energ DENC = -77875.02400460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.31061883 PAW double counting = 65632.68396707 -65235.73817885 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5580.33008175 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.33421263 eV energy without entropy = -847.34580848 energy(sigma->0) = -847.33807791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3356895E+00 (-0.9684378E-01) number of electron 559.9999824 magnetization augmentation part 41.7840217 magnetization Broyden mixing: rms(total) = 0.59342E+00 rms(broyden)= 0.59340E+00 rms(prec ) = 0.61068E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5570 1.0864 1.0864 2.4983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46263.03469983 -Hartree energ DENC = -77970.14748664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.26136931 PAW double counting = 75673.80252990 -75276.91717660 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5488.76122578 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.99852313 eV energy without entropy = -847.01011899 energy(sigma->0) = -847.00238841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4789120E-01 (-0.4067353E-01) number of electron 559.9999824 magnetization augmentation part 41.7090527 magnetization Broyden mixing: rms(total) = 0.85390E-01 rms(broyden)= 0.85343E-01 rms(prec ) = 0.96014E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4997 2.5210 1.0376 1.0376 1.4025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46263.03469983 -Hartree energ DENC = -78092.59491627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.16792141 PAW double counting = 83519.46645195 -83123.15603211 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5371.59752357 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.95063193 eV energy without entropy = -846.96222779 energy(sigma->0) = -846.95449722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.6809605E-02 (-0.7453316E-02) number of electron 559.9999824 magnetization augmentation part 41.6653817 magnetization Broyden mixing: rms(total) = 0.59887E-01 rms(broyden)= 0.59857E-01 rms(prec ) = 0.68030E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3817 2.5539 1.6569 1.0267 1.0267 0.6444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46263.03469983 -Hartree energ DENC = -78115.31396736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.72647840 PAW double counting = 83096.43438387 -82700.08780388 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5349.47999925 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.95744153 eV energy without entropy = -846.96903740 energy(sigma->0) = -846.96130682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5185141E-04 (-0.6860110E-03) number of electron 559.9999824 magnetization augmentation part 41.6791100 magnetization Broyden mixing: rms(total) = 0.34216E-01 rms(broyden)= 0.34213E-01 rms(prec ) = 0.42959E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4696 2.5056 2.2301 1.0357 1.0357 1.0053 1.0053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46263.03469983 -Hartree energ DENC = -78125.49855678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82680232 PAW double counting = 82886.94772532 -82490.52057927 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5339.47635166 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.95749338 eV energy without entropy = -846.96908925 energy(sigma->0) = -846.96135867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.1511007E-02 (-0.6930072E-03) number of electron 559.9999824 magnetization augmentation part 41.6792514 magnetization Broyden mixing: rms(total) = 0.11938E-01 rms(broyden)= 0.11926E-01 rms(prec ) = 0.21012E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4993 2.9426 2.5226 1.1451 1.1451 0.9017 0.9189 0.9189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46263.03469983 -Hartree energ DENC = -78141.84935986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96746717 PAW double counting = 82565.81436471 -82169.32235193 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5323.33259117 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.95900439 eV energy without entropy = -846.97060026 energy(sigma->0) = -846.96286968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) :-0.3789802E-02 (-0.4557661E-03) number of electron 559.9999824 magnetization augmentation part 41.6845352 magnetization Broyden mixing: rms(total) = 0.13550E-01 rms(broyden)= 0.13544E-01 rms(prec ) = 0.17645E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5017 3.1206 2.5428 1.1325 1.1325 1.1460 1.1460 0.8967 0.8967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46263.03469983 -Hartree energ DENC = -78154.19580342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03575959 PAW double counting = 82461.40211232 -82064.85975582 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5311.10857354 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.96279419 eV energy without entropy = -846.97439006 energy(sigma->0) = -846.96665948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.4490556E-02 (-0.3041849E-03) number of electron 559.9999824 magnetization augmentation part 41.6844314 magnetization Broyden mixing: rms(total) = 0.94173E-02 rms(broyden)= 0.94089E-02 rms(prec ) = 0.12222E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5766 3.4433 2.4802 2.0381 1.1303 1.1303 0.9056 1.0396 1.0109 1.0109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46263.03469983 -Hartree energ DENC = -78161.36074200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05951795 PAW double counting = 82511.08167639 -82114.53757343 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5303.97363035 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.96728475 eV energy without entropy = -846.97888061 energy(sigma->0) = -846.97115004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.4609094E-02 (-0.1074552E-03) number of electron 559.9999824 magnetization augmentation part 41.6820085 magnetization Broyden mixing: rms(total) = 0.33427E-02 rms(broyden)= 0.33367E-02 rms(prec ) = 0.54182E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7019 4.7651 2.7492 2.4953 1.0882 1.0882 1.0709 1.0709 0.9042 0.9042 0.8827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46263.03469983 -Hartree energ DENC = -78168.94135639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09348682 PAW double counting = 82598.91407878 -82202.37817975 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5296.42338999 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.97189384 eV energy without entropy = -846.98348971 energy(sigma->0) = -846.97575913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2565384E-02 (-0.4476014E-04) number of electron 559.9999824 magnetization augmentation part 41.6808786 magnetization Broyden mixing: rms(total) = 0.36350E-02 rms(broyden)= 0.36336E-02 rms(prec ) = 0.43349E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7213 5.3340 2.8306 2.4703 1.0530 1.0530 1.2746 1.0112 1.0112 1.0927 0.8706 0.9328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46263.03469983 -Hartree energ DENC = -78173.46955736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09871064 PAW double counting = 82625.95840460 -82229.42671886 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5291.89876494 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.97445923 eV energy without entropy = -846.98605509 energy(sigma->0) = -846.97832452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1125150E-02 (-0.2186533E-04) number of electron 559.9999824 magnetization augmentation part 41.6808846 magnetization Broyden mixing: rms(total) = 0.25678E-02 rms(broyden)= 0.25660E-02 rms(prec ) = 0.30392E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7044 5.6097 2.8216 2.4546 1.4588 1.0197 1.0197 1.1494 1.1494 1.0466 1.0466 0.8383 0.8383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46263.03469983 -Hartree energ DENC = -78174.66424640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09335444 PAW double counting = 82609.48558839 -82212.95474659 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5290.69900091 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.97558438 eV energy without entropy = -846.98718024 energy(sigma->0) = -846.97944967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2481 total energy-change (2. order) :-0.6893071E-03 (-0.3197601E-05) number of electron 559.9999824 magnetization augmentation part 41.6812118 magnetization Broyden mixing: rms(total) = 0.13877E-02 rms(broyden)= 0.13874E-02 rms(prec ) = 0.17684E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8491 6.7320 3.1541 2.4955 2.4955 0.9753 0.9753 1.1772 1.1772 0.8809 1.0142 1.0142 0.9735 0.9735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46263.03469983 -Hartree energ DENC = -78175.33258682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09006131 PAW double counting = 82598.69737243 -82202.16673806 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5290.02784924 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.97627368 eV energy without entropy = -846.98786955 energy(sigma->0) = -846.98013897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2724 total energy-change (2. order) :-0.5618273E-03 (-0.4176188E-05) number of electron 559.9999824 magnetization augmentation part 41.6815174 magnetization Broyden mixing: rms(total) = 0.66797E-03 rms(broyden)= 0.66709E-03 rms(prec ) = 0.83678E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8557 7.0832 3.4500 2.6209 2.4863 0.9905 0.9905 1.1899 1.1899 1.0194 1.0194 1.1029 1.1029 0.8670 0.8670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46263.03469983 -Hartree energ DENC = -78176.07268869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08789951 PAW double counting = 82592.89177352 -82196.36189209 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5289.28539444 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.97683551 eV energy without entropy = -846.98843138 energy(sigma->0) = -846.98070080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2652 total energy-change (2. order) :-0.1147335E-03 (-0.3010171E-05) number of electron 559.9999824 magnetization augmentation part 41.6812588 magnetization Broyden mixing: rms(total) = 0.67472E-03 rms(broyden)= 0.67370E-03 rms(prec ) = 0.75300E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8260 7.3592 3.6323 2.8248 2.4800 1.2229 1.2229 0.9818 0.9818 1.2645 1.0191 1.0191 0.9066 0.9066 0.7839 0.7839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46263.03469983 -Hartree energ DENC = -78176.26445554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09038419 PAW double counting = 82594.16331357 -82197.63344203 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5289.09621712 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.97695024 eV energy without entropy = -846.98854611 energy(sigma->0) = -846.98081553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3850489E-04 (-0.3562395E-06) number of electron 559.9999824 magnetization augmentation part 41.6814012 magnetization Broyden mixing: rms(total) = 0.58818E-03 rms(broyden)= 0.58814E-03 rms(prec ) = 0.63503E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8267 7.3778 3.8107 2.8201 2.4501 1.8011 0.9720 0.9720 1.1838 1.1838 1.0494 1.0494 0.8788 0.8788 0.8646 0.9677 0.9677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46263.03469983 -Hartree energ DENC = -78176.32614803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09028153 PAW double counting = 82593.42070481 -82196.88971299 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5289.03558076 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.97698875 eV energy without entropy = -846.98858462 energy(sigma->0) = -846.98085404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1897526E-04 (-0.2072055E-06) number of electron 559.9999824 magnetization augmentation part 41.6814390 magnetization Broyden mixing: rms(total) = 0.27547E-03 rms(broyden)= 0.27536E-03 rms(prec ) = 0.31024E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8976 7.7025 4.6545 2.9485 2.4987 2.2819 0.9917 0.9917 1.1540 1.1540 1.0085 1.0085 1.1121 1.0336 1.0336 0.9860 0.8499 0.8499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46263.03469983 -Hartree energ DENC = -78176.37119137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09082676 PAW double counting = 82595.87362573 -82199.34211803 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5288.99161751 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.97700773 eV energy without entropy = -846.98860359 energy(sigma->0) = -846.98087301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.8808500E-05 (-0.1612410E-06) number of electron 559.9999824 magnetization augmentation part 41.6814390 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46263.03469983 -Hartree energ DENC = -78176.43947393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09172636 PAW double counting = 82596.43652091 -82199.90479510 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5288.92446146 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.97701653 eV energy without entropy = -846.98861240 energy(sigma->0) = -846.98088182 -------------------------------------------------------------------------------------------------------- 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 -90.3493 2 -90.3212 3 -90.2735 4 -89.9540 5 -90.0904 6 -90.2303 7 -90.4536 8 -90.1951 9 -90.2574 10 -90.2389 11 -89.9266 12 -90.4837 13 -90.2176 14 -90.3873 15 -90.4872 16 -90.3035 17 -91.2483 18 -89.9684 19 -90.4375 20 -90.2020 21 -90.5195 22 -90.2687 23 -90.1875 24 -90.7187 25 -89.9478 26 -90.6292 27 -90.1958 28 -91.2343 29 -90.8241 30 -90.6970 31 -90.5506 32 -75.4382 33 -76.3885 34 -76.1668 35 -76.0412 36 -76.4504 37 -76.1539 38 -76.1563 39 -75.9656 40 -76.0658 41 -76.2840 42 -76.0746 43 -75.7442 44 -76.2243 45 -76.3545 46 -76.2274 47 -76.8129 48 -75.4656 49 -75.9987 50 -76.1151 51 -76.2203 52 -76.4179 53 -76.2050 54 -76.1745 55 -76.2307 56 -76.0536 57 -76.3834 58 -76.0547 59 -76.3845 60 -76.1372 61 -76.0863 62 -76.5530 63 -75.4681 64 -76.5498 65 -76.1489 66 -76.9901 67 -76.5039 68 -76.4637 69 -76.1307 70 -76.6664 71 -76.0767 72 -76.4074 73 -76.0615 74 -76.5858 75 -76.3007 76 -76.8369 77 -76.3153 78 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----------------------------------------------------------------------------------- 1.24038 1.25116 9.04017 0.039812 0.110965 0.015702 3.63426 1.19171 7.19257 -0.079753 -0.055393 -0.099927 2.92128 0.84976 14.23924 -0.014976 -0.014744 -0.002262 0.97123 3.85722 3.50329 -0.010978 -0.026965 -0.043059 0.90298 3.70573 10.83359 -0.072211 0.532036 -0.621274 3.41744 3.59745 5.35298 -0.004798 0.013177 -0.098325 3.35567 3.36143 12.55839 -0.028978 0.007881 0.057548 1.24822 6.13428 8.94548 -0.105285 -0.189139 0.228632 3.69168 6.06675 7.18110 -0.043298 0.004148 0.024596 3.28648 5.74617 14.50343 -0.019615 -0.023348 -0.014786 1.09875 8.71490 3.43082 -0.001673 -0.013014 -0.057528 0.85291 8.51974 10.85694 0.483946 -0.385524 -0.017909 3.49687 8.47842 5.34982 -0.015176 -0.037490 -0.102514 3.37754 8.15058 12.63472 -0.026854 0.004496 0.056804 6.08082 1.67149 9.05690 0.023568 -0.043472 -0.244937 8.46497 0.94761 7.21716 0.067304 -0.032216 -0.137797 7.93327 1.19911 14.45530 -0.014937 0.006304 0.009548 5.80672 3.57953 3.47663 0.042876 -0.014492 -0.030626 5.83939 4.12208 10.79654 -0.238499 0.871286 -0.191995 8.24510 3.37049 5.37307 0.017988 0.064694 -0.101618 8.17241 3.45559 12.55796 -0.024433 -0.013759 -0.010788 6.15272 6.59847 9.01979 -0.057299 -0.092378 0.091113 8.52731 5.87548 7.14392 0.071003 0.016392 0.007725 8.01473 6.37966 15.20663 -0.009548 -0.049571 -0.064903 5.87792 8.45681 3.45466 0.041382 -0.007521 -0.019889 5.74215 8.99612 10.84903 0.387598 -0.657671 0.572901 8.34349 8.26946 5.30158 -0.000255 0.008614 -0.124995 8.20597 8.35863 12.75489 0.006449 -0.085315 0.006676 9.42385 3.77132 15.24762 -0.004629 0.002402 0.041184 5.27958 2.06872 15.16880 0.010002 0.021840 -0.014283 5.60902 4.95542 16.21700 0.083591 0.054896 -0.025405 0.68906 0.15158 2.41805 -0.010857 -0.018695 0.026331 0.78567 0.28331 10.26951 -0.077243 -0.056194 0.070199 2.92915 2.34931 6.28508 0.005963 0.001275 0.045327 2.90190 1.80744 12.91035 -0.023371 0.029036 0.015090 1.49618 2.62137 2.51760 0.004146 0.040074 0.017287 1.51343 2.69829 9.71899 -0.030105 -0.181479 -0.074443 4.06631 4.77389 6.27283 0.022818 -0.068211 -0.002186 3.49356 4.24698 13.93065 0.077673 -0.102655 -0.018985 4.52441 3.01355 4.30959 0.028825 -0.022672 0.020949 4.36128 3.65678 11.25752 -0.450947 -0.657040 1.128831 2.16173 4.24702 4.55125 -0.035641 0.019780 0.028099 1.92955 3.96897 12.02542 0.022442 0.017137 -0.000234 2.59657 0.68791 8.34404 0.014323 -0.006142 0.000495 1.44397 0.68818 14.90634 0.013513 -0.003667 0.009547 0.12807 1.41329 7.87155 -0.026053 0.021295 -0.002762 8.71977 2.26411 15.43990 0.023015 -0.009837 -0.008236 0.48642 5.07362 2.56712 -0.004840 -0.018771 0.031075 0.68239 5.13945 10.10047 -0.288926 0.160869 -0.472009 2.99592 7.23511 6.28094 -0.012793 0.046746 -0.000717 3.77552 6.71076 13.27114 -0.008582 0.029493 -0.063966 1.60715 7.43449 2.49554 0.003016 0.005184 0.028476 1.39514 7.58721 9.65202 -0.061936 0.129107 -0.049959 4.10124 9.67208 6.28252 0.020858 -0.019689 0.034651 3.64907 9.20182 13.84295 -0.006441 0.022948 0.003851 4.63566 7.89038 4.34491 0.010368 0.003820 0.039982 4.27747 8.48321 11.32740 0.216266 -0.044572 -0.089499 2.26703 9.11407 4.49902 -0.012529 0.025333 0.041940 1.82376 8.34515 12.16508 -0.014513 0.047929 -0.016015 2.69151 5.62938 8.39388 0.067585 0.017758 -0.065994 0.27148 6.26216 7.65740 -0.017028 0.058836 -0.079791 9.02084 5.23532 15.92618 -0.046438 -0.003547 -0.015192 5.42859 9.62889 2.44543 0.011787 -0.013973 0.018854 5.59987 0.78541 10.34024 0.071856 -0.062432 0.263002 7.95691 1.90265 6.00586 -0.025873 0.018010 0.051800 7.65282 1.97505 13.03776 0.001657 0.010698 0.008835 6.33020 2.31104 2.53359 -0.014572 0.025987 0.014271 6.41125 3.16724 9.60722 0.083782 -0.051329 0.211048 8.55761 4.33848 6.64003 -0.013810 -0.087140 -0.025780 9.01414 4.18212 13.72218 0.031657 0.009500 -0.020327 9.49345 3.21236 4.35201 0.045556 -0.033565 0.011326 9.21417 3.18482 11.40914 1.093724 -0.322455 -1.746669 6.97112 3.95283 4.55476 -0.038556 0.012501 0.023031 6.87574 4.25122 12.05082 -0.009346 -0.004006 -0.015119 7.38561 0.95345 8.42688 -0.095642 0.026918 0.094342 6.50415 0.93953 15.23271 -0.006760 -0.007215 -0.048539 4.94423 1.81539 7.91366 0.083293 0.016353 0.101225 3.81381 1.45513 15.48719 -0.008269 0.017725 -0.044038 5.39188 4.76836 2.47371 -0.006354 -0.005756 -0.001598 5.71996 5.64559 10.25988 -0.202757 0.059323 -0.332846 8.04192 6.78240 5.88734 -0.034254 0.038251 0.011319 8.24600 7.01436 13.69753 0.024381 0.016514 -0.000426 6.37031 7.17392 2.51569 0.011830 0.021342 0.019988 6.31022 8.09821 9.62411 -0.009452 0.137244 -0.030365 8.65981 9.20799 6.59356 0.012067 -0.016397 0.033062 8.64558 9.55012 13.90786 0.023739 0.022238 -0.018633 9.59077 8.13619 4.28109 0.057664 -0.027464 0.028423 9.11864 8.07752 11.38299 -0.611773 0.565082 1.498150 7.07350 8.86620 4.48648 -0.048172 0.039496 0.008473 6.75193 8.83288 12.16354 0.021798 0.009312 0.019688 7.55532 6.06459 8.42570 -0.029186 -0.005211 0.007234 6.60968 5.55741 15.07400 -0.007041 -0.007523 -0.073791 5.06044 6.64361 7.82687 0.016301 0.024481 -0.034286 4.18722 5.70863 15.89685 0.074052 0.005499 0.044866 5.55123 3.32359 16.14876 0.064652 0.011128 -0.070283 5.24445 2.53815 13.58306 -0.022009 -0.079303 0.005249 8.05708 7.54486 16.35512 -0.048257 -0.051626 -0.012943 1.20436 3.55734 15.75199 0.025161 -0.009165 0.003369 1.81043 6.32407 14.87295 -0.047945 -0.027779 0.005868 6.17270 5.28945 17.72553 0.024889 0.052070 -0.125949 3.89246 6.37529 18.62838 -0.044341 0.140403 0.752647 0.99677 1.09538 2.51430 0.003715 -0.015126 -0.015075 1.93781 2.90544 1.70088 0.007872 -0.015225 -0.008016 0.92650 5.96792 2.56807 0.010616 0.010883 -0.013455 2.03831 7.68318 1.66149 0.000821 -0.016983 0.000594 5.76374 0.82128 2.53251 0.003496 -0.014554 -0.029470 6.70644 2.57656 1.67841 0.000061 -0.011649 0.000253 5.76637 5.69054 2.53888 0.013525 0.017669 -0.013263 6.75992 7.42664 1.66255 0.003925 -0.020200 0.001974 6.00012 2.18497 13.06140 -0.003017 -0.000338 -0.056411 0.75559 0.12545 14.49835 0.026226 0.003132 -0.002096 7.49924 8.33592 16.27462 -0.013768 -0.047429 -0.047623 1.46345 2.61527 15.80578 0.040199 -0.031445 0.010993 1.32149 5.93984 15.62199 0.059950 0.012444 0.104575 7.14136 5.28359 17.82105 -0.021301 0.064476 0.053031 4.82240 6.10537 18.77422 -0.238934 0.056823 0.054010 3.84649 6.41012 17.66339 -0.253756 0.099217 -0.344251 ----------------------------------------------------------------------------------- total drift: 0.034654 0.071165 0.014155 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.9770165335 eV energy without entropy= -846.9886123996 energy(sigma->0) = -846.98088182 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.985 0.502 2.119 4 0.627 0.982 0.503 2.113 5 0.625 0.998 0.531 2.153 6 0.619 0.975 0.509 2.103 7 0.604 0.924 0.472 2.000 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.623 0.970 0.494 2.087 11 0.627 0.983 0.505 2.115 12 0.619 0.979 0.513 2.111 13 0.619 0.975 0.508 2.102 14 0.622 0.982 0.514 2.118 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 0.985 0.518 2.125 20 0.617 0.981 0.519 2.118 21 0.636 1.032 0.557 2.225 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.943 0.467 2.029 25 0.629 0.982 0.500 2.112 26 0.615 0.965 0.501 2.081 27 0.617 0.981 0.518 2.116 28 0.602 0.903 0.442 1.947 29 0.625 0.960 0.477 2.061 30 0.629 0.978 0.495 2.102 31 0.625 0.971 0.490 2.086 32 1.239 2.972 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 35 1.237 2.977 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 3.003 0.006 4.243 40 1.235 2.990 0.006 4.230 41 1.234 2.979 0.005 4.218 42 1.234 2.991 0.005 4.230 43 1.238 3.006 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.238 2.973 0.010 4.221 46 1.230 3.004 0.005 4.240 47 1.236 2.960 0.006 4.202 48 1.239 2.971 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 2.988 0.006 4.228 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.990 0.007 4.238 56 1.235 2.991 0.006 4.231 57 1.233 2.999 0.005 4.237 58 1.234 2.992 0.005 4.231 59 1.233 2.990 0.005 4.228 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.242 2.947 0.006 4.195 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 2.993 0.007 4.242 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 2.997 0.007 4.245 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 1.237 2.997 0.006 4.240 75 1.232 3.005 0.005 4.242 76 1.241 2.954 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.244 2.968 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 1.230 2.976 0.005 4.211 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 1.239 2.961 0.006 4.206 89 1.233 2.995 0.005 4.233 90 1.229 2.978 0.004 4.212 91 1.231 3.008 0.005 4.244 92 1.241 2.983 0.007 4.230 93 1.231 3.007 0.005 4.242 94 1.237 2.974 0.006 4.217 95 1.234 2.993 0.005 4.232 96 1.244 2.985 0.010 4.239 97 1.243 2.957 0.010 4.210 98 1.245 2.960 0.011 4.216 99 1.242 2.965 0.010 4.217 100 1.241 2.964 0.010 4.216 101 1.249 2.944 0.016 4.208 102 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 0.152 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 0.153 111 0.147 0.006 0.000 0.153 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.157 115 0.151 0.006 0.000 0.157 116 0.154 0.006 0.000 0.160 117 0.159 0.006 0.000 0.165 -------------------------------------------------- tot 108.14 239.35 16.13 363.62 total amount of memory used by VASP MPI-rank0 426146. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12080. 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): 1046.756 User time (sec): 856.120 System time (sec): 190.636 Elapsed time (sec): 1047.593 Maximum memory used (kb): 944292. Average memory used (kb): N/A Minor page faults: 298376 Major page faults: 0 Voluntary context switches: 22352