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 05:02:29 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 0.299 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 1.60 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 0.338 0.589 0.619- 39 1.62 99 1.63 51 1.64 94 1.67 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 0.346 0.837 0.539- 57 1.62 55 1.62 51 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 0.654 0.649- 92 1.63 97 1.64 82 1.65 62 1.68 25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.67 27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.842 0.857 0.544- 82 1.64 90 1.64 88 1.67 86 1.72 29 0.968 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.68 30 0.542 0.213 0.647- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.577 0.510 0.691- 92 1.63 95 1.64 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 0.296 0.186 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 0.435 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 0.408 0.513- 5 1.60 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.148 0.070 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 1.68 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 0.386 0.688 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 0.857 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 0.925 0.537 0.680- 29 1.66 24 1.68 63 0.557 0.988 0.104- 106 1.00 25 1.61 64 0.575 0.081 0.441- 26 1.62 15 1.63 65 0.817 0.195 0.256- 16 1.62 20 1.62 66 0.785 0.203 0.557- 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 0.926 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 0.151 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 0.848 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 0.888 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 0.679 0.569 0.642- 24 1.63 31 1.63 93 0.519 0.682 0.334- 22 1.62 9 1.62 94 0.431 0.587 0.678- 31 1.64 10 1.67 95 0.572 0.342 0.688- 30 1.62 31 1.64 96 0.537 0.258 0.579- 110 0.98 30 1.65 97 0.825 0.772 0.698- 112 0.97 24 1.64 98 0.124 0.365 0.672- 113 0.98 29 1.62 99 0.186 0.648 0.635- 114 0.97 10 1.63 100 0.634 0.548 0.755- 115 0.97 31 1.64 101 0.395 0.651 0.798- 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 0.615 0.224 0.557- 96 0.98 111 0.077 0.013 0.619- 45 0.98 112 0.770 0.854 0.694- 97 0.97 113 0.151 0.268 0.675- 98 0.98 114 0.140 0.610 0.668- 99 0.97 115 0.733 0.546 0.760- 100 0.97 116 0.493 0.631 0.802- 101 0.98 117 0.389 0.659 0.757- 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 0.299207860 0.087419880 0.607602550 0.099671470 0.395842480 0.149536170 0.092667310 0.380296580 0.462427070 0.350710730 0.369184480 0.228489360 0.344239910 0.344752580 0.536070850 0.128097570 0.629523470 0.381833810 0.378854250 0.622593460 0.306521930 0.337693330 0.589317270 0.618837880 0.112758130 0.894357160 0.146443180 0.087529420 0.874328690 0.463423810 0.358862160 0.870088210 0.228354700 0.346044590 0.836810330 0.539274540 0.624037550 0.171534420 0.386589610 0.868708390 0.097247340 0.308061050 0.814086090 0.123208230 0.617066930 0.595908050 0.367344790 0.148398230 0.599261110 0.423024210 0.460845430 0.846143760 0.345892770 0.229347060 0.838777300 0.354977480 0.536042980 0.631416250 0.677160250 0.385005610 0.875105840 0.602964120 0.304935110 0.822845290 0.653656120 0.648522270 0.603214640 0.867870400 0.147460620 0.589281300 0.923216420 0.463085900 0.856241350 0.848644390 0.226295450 0.842278810 0.857487460 0.544378670 0.967559320 0.386960370 0.650899520 0.541780550 0.212525730 0.647154690 0.576991110 0.509741330 0.691267670 0.070714090 0.015555820 0.103213310 0.080628660 0.029074540 0.438349610 0.300600280 0.241095780 0.268275650 0.296287760 0.185721950 0.550921770 0.153543980 0.269015060 0.107462500 0.155313720 0.276908670 0.414850650 0.417300300 0.489915190 0.267753070 0.359341170 0.435032860 0.594741260 0.464312050 0.309261900 0.183952980 0.447571270 0.375272510 0.480522270 0.221845310 0.435845830 0.194267980 0.198218920 0.407806630 0.513268480 0.266469850 0.070596270 0.356161400 0.147933090 0.070299050 0.636296260 0.013143400 0.145037230 0.335993460 0.895071110 0.232335740 0.659143830 0.049918470 0.520674400 0.109576520 0.070029880 0.527430350 0.431134110 0.307453160 0.742494970 0.268099190 0.386455070 0.688377100 0.565921300 0.164932150 0.762956370 0.106521040 0.143175140 0.778628660 0.411992180 0.420884690 0.992586500 0.268166750 0.373975360 0.944426360 0.590895290 0.475729770 0.809741780 0.185460580 0.438970980 0.870580210 0.483504980 0.232650970 0.935321540 0.192038640 0.186722830 0.856910940 0.519300300 0.276213680 0.577709010 0.358288880 0.027860030 0.642646800 0.326852800 0.925118690 0.536729070 0.679947000 0.557103240 0.988154500 0.104382000 0.574680560 0.080601720 0.441368540 0.816568610 0.195257670 0.256357540 0.785221190 0.203455470 0.556734060 0.649630210 0.237167430 0.108145120 0.657947410 0.325034500 0.410079800 0.878215430 0.445231650 0.283426820 0.926085050 0.429368770 0.585625460 0.974254540 0.329665280 0.185763600 0.945593960 0.326838710 0.486993970 0.715403500 0.405654950 0.194417700 0.705553570 0.436304090 0.514343280 0.757940430 0.097847130 0.359697430 0.667101280 0.096286370 0.649914470 0.507396410 0.186302410 0.337791170 0.390875440 0.150637030 0.660677930 0.553335650 0.489347550 0.105589290 0.587004470 0.579372160 0.437938440 0.825293320 0.696036310 0.251298590 0.847526330 0.719895570 0.584536860 0.653746100 0.736215110 0.107381270 0.647579130 0.831070090 0.410800980 0.888703810 0.944959390 0.281443250 0.887652370 0.980439680 0.593507390 0.984242290 0.834967410 0.182736220 0.935789950 0.828946840 0.485877750 0.725910400 0.909884240 0.191503380 0.693036100 0.906434790 0.519259180 0.775356140 0.622372230 0.359647080 0.678984710 0.569383050 0.641802660 0.519321740 0.681792840 0.334086530 0.431020820 0.586935490 0.678365300 0.571856030 0.341975670 0.688461990 0.536916240 0.258048000 0.579273200 0.825413440 0.772277620 0.697931850 0.124311570 0.364813500 0.672278500 0.185983530 0.648160460 0.635234120 0.633661340 0.548238340 0.755248820 0.395341680 0.650677160 0.797988380 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 0.615197790 0.223925760 0.556954150 0.077289850 0.012689340 0.618768830 0.769620280 0.854336390 0.694174790 0.151074270 0.268150310 0.674671350 0.139662400 0.609813840 0.668451760 0.732802200 0.545557130 0.760261820 0.493439180 0.630648280 0.802438810 0.388877950 0.659005060 0.756793430 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 0.29920786 0.08741988 0.60760255 0.09967147 0.39584248 0.14953617 0.09266731 0.38029658 0.46242707 0.35071073 0.36918448 0.22848936 0.34423991 0.34475258 0.53607085 0.12809757 0.62952347 0.38183381 0.37885425 0.62259346 0.30652193 0.33769333 0.58931727 0.61883788 0.11275813 0.89435716 0.14644318 0.08752942 0.87432869 0.46342381 0.35886216 0.87008821 0.22835470 0.34604459 0.83681033 0.53927454 0.62403755 0.17153442 0.38658961 0.86870839 0.09724734 0.30806105 0.81408609 0.12320823 0.61706693 0.59590805 0.36734479 0.14839823 0.59926111 0.42302421 0.46084543 0.84614376 0.34589277 0.22934706 0.83877730 0.35497748 0.53604298 0.63141625 0.67716025 0.38500561 0.87510584 0.60296412 0.30493511 0.82284529 0.65365612 0.64852227 0.60321464 0.86787040 0.14746062 0.58928130 0.92321642 0.46308590 0.85624135 0.84864439 0.22629545 0.84227881 0.85748746 0.54437867 0.96755932 0.38696037 0.65089952 0.54178055 0.21252573 0.64715469 0.57699111 0.50974133 0.69126767 0.07071409 0.01555582 0.10321331 0.08062866 0.02907454 0.43834961 0.30060028 0.24109578 0.26827565 0.29628776 0.18572195 0.55092177 0.15354398 0.26901506 0.10746250 0.15531372 0.27690867 0.41485065 0.41730030 0.48991519 0.26775307 0.35934117 0.43503286 0.59474126 0.46431205 0.30926190 0.18395298 0.44757127 0.37527251 0.48052227 0.22184531 0.43584583 0.19426798 0.19821892 0.40780663 0.51326848 0.26646985 0.07059627 0.35616140 0.14793309 0.07029905 0.63629626 0.01314340 0.14503723 0.33599346 0.89507111 0.23233574 0.65914383 0.04991847 0.52067440 0.10957652 0.07002988 0.52743035 0.43113411 0.30745316 0.74249497 0.26809919 0.38645507 0.68837710 0.56592130 0.16493215 0.76295637 0.10652104 0.14317514 0.77862866 0.41199218 0.42088469 0.99258650 0.26816675 0.37397536 0.94442636 0.59089529 0.47572977 0.80974178 0.18546058 0.43897098 0.87058021 0.48350498 0.23265097 0.93532154 0.19203864 0.18672283 0.85691094 0.51930030 0.27621368 0.57770901 0.35828888 0.02786003 0.64264680 0.32685280 0.92511869 0.53672907 0.67994700 0.55710324 0.98815450 0.10438200 0.57468056 0.08060172 0.44136854 0.81656861 0.19525767 0.25635754 0.78522119 0.20345547 0.55673406 0.64963021 0.23716743 0.10814512 0.65794741 0.32503450 0.41007980 0.87821543 0.44523165 0.28342682 0.92608505 0.42936877 0.58562546 0.97425454 0.32966528 0.18576360 0.94559396 0.32683871 0.48699397 0.71540350 0.40565495 0.19441770 0.70555357 0.43630409 0.51434328 0.75794043 0.09784713 0.35969743 0.66710128 0.09628637 0.64991447 0.50739641 0.18630241 0.33779117 0.39087544 0.15063703 0.66067793 0.55333565 0.48934755 0.10558929 0.58700447 0.57937216 0.43793844 0.82529332 0.69603631 0.25129859 0.84752633 0.71989557 0.58453686 0.65374610 0.73621511 0.10738127 0.64757913 0.83107009 0.41080098 0.88870381 0.94495939 0.28144325 0.88765237 0.98043968 0.59350739 0.98424229 0.83496741 0.18273622 0.93578995 0.82894684 0.48587775 0.72591040 0.90988424 0.19150338 0.69303610 0.90643479 0.51925918 0.77535614 0.62237223 0.35964708 0.67898471 0.56938305 0.64180266 0.51932174 0.68179284 0.33408653 0.43102082 0.58693549 0.67836530 0.57185603 0.34197567 0.68846199 0.53691624 0.25804800 0.57927320 0.82541344 0.77227762 0.69793185 0.12431157 0.36481350 0.67227850 0.18598353 0.64816046 0.63523412 0.63366134 0.54823834 0.75524882 0.39534168 0.65067716 0.79798838 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 0.61519779 0.22392576 0.55695415 0.07728985 0.01268934 0.61876883 0.76962028 0.85433639 0.69417479 0.15107427 0.26815031 0.67467135 0.13966240 0.60981384 0.66845176 0.73280220 0.54555713 0.76026182 0.49343918 0.63064828 0.80243881 0.38887795 0.65900506 0.75679343 position of ions in cartesian coordinates (Angst): 1.24037651 1.25116104 9.04017195 3.63425533 1.19170656 7.19256530 2.91557713 0.85184729 14.23471811 0.97123070 3.85721579 3.50328554 0.90297992 3.70573157 10.83359342 3.41743758 3.59745171 5.35297561 3.35438384 3.35937946 12.55889633 1.24822371 6.13427814 8.94548031 3.69167705 6.06674990 7.18109769 3.29059187 5.74249606 14.49793582 1.09875130 8.71490236 3.43082396 0.85291468 8.51973854 10.85694473 3.49686772 8.47841795 5.34982084 3.37196922 8.15414763 12.63395136 6.08082158 1.67148628 9.05689767 8.46497254 0.94760920 7.21715570 7.93271537 1.20058042 14.45644657 5.80671873 3.57952518 3.47662625 5.83939202 4.12208327 10.79653926 8.24509556 3.37048984 5.37306953 8.17331442 3.45901416 12.55824340 6.15272199 6.59846617 9.01978823 8.52731134 5.87547533 7.14392218 8.01806782 6.36943440 15.19337221 5.87791648 8.45680690 3.45466022 5.74214556 8.99611623 10.84902828 8.34348971 8.26946250 5.30157739 8.20743425 8.35563221 12.75352928 9.42820763 3.77066567 15.24906567 5.27928305 2.07091872 15.16133299 5.62238601 4.96708264 16.19479777 0.68906072 0.15158089 2.41804840 0.78567146 0.28331162 10.26951439 2.92914532 2.34931443 6.28507608 2.88712275 1.80973411 12.90681893 1.49618168 2.62136883 2.51759706 1.51342659 2.69828669 9.71898828 4.06630766 4.77389038 6.27283324 3.50153535 4.23909940 13.93340792 4.52440520 3.01354692 4.30959155 4.36127768 3.65677542 11.25752197 2.16173169 4.24702124 4.55124807 1.93150859 3.97379830 12.02468970 2.59656749 0.68791265 8.34403531 1.44150737 0.68501644 14.90694516 0.12807350 1.41328918 7.87154726 8.72185932 2.26395380 15.44221072 0.48642155 5.07361797 2.56712365 0.68239356 5.13945011 10.10047197 2.99592198 7.23510859 6.28094203 3.76574187 6.70776674 13.25822312 1.60715165 7.43449102 2.49554084 1.39514438 7.58720682 9.65202096 4.10123510 9.67208048 6.28252481 3.64413558 9.20279267 13.84330577 4.63566311 7.89038302 4.34491112 4.27747370 8.48321215 11.32739995 2.26702550 9.11407239 4.49901981 1.81948701 8.35001441 12.16600125 2.69151449 5.62938146 8.39387723 0.27147705 6.26215607 7.65740281 9.01465255 5.23005981 15.92958073 5.42859224 9.62889366 2.44542809 5.59987127 0.78540895 10.34024092 7.95690584 1.90265322 6.00586241 7.65144655 1.98253521 13.04298740 6.33020465 2.31103533 2.53358926 6.41125011 3.16724018 9.60721833 8.55761218 4.33847967 6.64003284 9.02406907 4.18390669 13.71984588 9.49344800 3.21236398 4.35201018 9.21417014 3.18482098 11.40913889 6.97112063 3.95283164 4.55475566 6.87513976 4.25148667 12.04986977 7.38561409 0.95345375 8.42687629 6.50044834 0.93824520 15.22598823 4.94423299 1.81539030 7.91366344 3.80881537 1.46785542 15.47815113 5.39187964 4.76835912 2.47371210 5.71995940 5.64558773 10.25988163 8.04192220 6.78240054 5.88734295 8.25856777 7.01489280 13.69434250 6.37031120 7.17391562 2.51569403 6.31021827 8.09821290 9.62411390 8.65981431 9.20798668 6.59356240 8.64956874 9.55371798 13.90450121 9.59077183 8.13618963 4.28108569 9.11863673 8.07752327 11.38298845 7.07350323 8.86620320 4.48647991 6.75316553 8.83259065 12.16503791 7.55531834 6.06459417 8.42569670 6.61624429 5.54825064 15.03594734 5.06043722 6.64360761 7.82687232 4.20000480 5.71928723 15.89252517 5.57234815 3.33232036 16.12906719 5.23188366 2.51450229 13.57102716 8.04309269 7.52532026 16.35092404 1.21133172 3.55485948 15.74992557 1.81228303 6.31588293 14.88206169 6.17459887 5.34220982 17.69372768 3.85233584 6.34040646 18.69501641 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 5.99468413 2.18200426 13.04814360 0.75313703 0.12364899 14.49631814 7.49942629 8.32492717 16.26290484 1.47211603 2.61294243 15.80598449 1.36091512 5.94222120 15.66027393 7.14065913 5.31608325 17.81117064 4.80822927 6.14523865 18.79927966 3.78935119 6.42155619 17.72991430 -------------------------------------------------------------------------------------------------------- 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 1350 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) : 0.4236484E+04 (-0.2386750E+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 = 46329.74443273 -Hartree energ DENC = -76432.70939869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.15107377 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01829508 eigenvalues EBANDS = -1933.78065078 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.48366852 eV energy without entropy = 4236.46537343 energy(sigma->0) = 4236.47757016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3372 total energy-change (2. order) :-0.4667943E+04 (-0.4567388E+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 = 46329.74443273 -Hartree energ DENC = -76432.70939869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.15107377 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02627152 eigenvalues EBANDS = -6601.73161580 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.45932006 eV energy without entropy = -431.48559158 energy(sigma->0) = -431.46807723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5118256E+03 (-0.5096270E+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 = 46329.74443273 -Hartree energ DENC = -76432.70939869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.15107377 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01231739 eigenvalues EBANDS = -7113.54322485 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.28488325 eV energy without entropy = -943.29720064 energy(sigma->0) = -943.28898905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1214998E+02 (-0.1210493E+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 = 46329.74443273 -Hartree energ DENC = -76432.70939869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.15107377 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01222337 eigenvalues EBANDS = -7125.69310889 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.43486130 eV energy without entropy = -955.44708467 energy(sigma->0) = -955.43893576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.3991406E+00 (-0.3986295E+00) number of electron 559.9999703 magnetization augmentation part 51.8822894 magnetization Broyden mixing: rms(total) = 0.81257E+01 rms(broyden)= 0.81201E+01 rms(prec ) = 0.84370E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46329.74443273 -Hartree energ DENC = -76432.70939869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.15107377 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01220015 eigenvalues EBANDS = -7126.09222622 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.83400185 eV energy without entropy = -955.84620200 energy(sigma->0) = -955.83806857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1079703E+03 (-0.4702366E+02) number of electron 559.9999745 magnetization augmentation part 42.2466788 magnetization Broyden mixing: rms(total) = 0.37645E+01 rms(broyden)= 0.37622E+01 rms(prec ) = 0.37972E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1354 1.1354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46329.74443273 -Hartree energ DENC = -77735.30483550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.06162238 PAW double counting = 45925.58764618 -45528.94995239 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5775.73139039 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.86371019 eV energy without entropy = -847.87530601 energy(sigma->0) = -847.86757546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4662129E+00 (-0.1440215E+01) number of electron 559.9999748 magnetization augmentation part 41.5663390 magnetization Broyden mixing: rms(total) = 0.14615E+01 rms(broyden)= 0.14613E+01 rms(prec ) = 0.14894E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2792 1.2792 1.2792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46329.74443273 -Hartree energ DENC = -77942.72073653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.23939627 PAW double counting = 65621.18176666 -65224.22226170 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5579.34886153 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.39749726 eV energy without entropy = -847.40909311 energy(sigma->0) = -847.40136254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.3348439E+00 (-0.9613853E-01) number of electron 559.9999747 magnetization augmentation part 41.7791551 magnetization Broyden mixing: rms(total) = 0.59255E+00 rms(broyden)= 0.59253E+00 rms(prec ) = 0.60979E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5578 1.0868 1.0868 2.5000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46329.74443273 -Hartree energ DENC = -78038.51343755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.20709058 PAW double counting = 75677.45597690 -75280.55637422 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5487.12910859 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.06265331 eV energy without entropy = -847.07424916 energy(sigma->0) = -847.06651859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4652876E-01 (-0.4061869E-01) number of electron 559.9999748 magnetization augmentation part 41.7045961 magnetization Broyden mixing: rms(total) = 0.85437E-01 rms(broyden)= 0.85390E-01 rms(prec ) = 0.95977E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4995 2.5212 1.0374 1.0374 1.4019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46329.74443273 -Hartree energ DENC = -78161.33811666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.11118586 PAW double counting = 83515.25868380 -83118.93196390 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5369.58911324 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.01612455 eV energy without entropy = -847.02772041 energy(sigma->0) = -847.01998984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.6641140E-02 (-0.7268963E-02) number of electron 559.9999748 magnetization augmentation part 41.6613095 magnetization Broyden mixing: rms(total) = 0.59505E-01 rms(broyden)= 0.59476E-01 rms(prec ) = 0.67641E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3839 2.5540 1.6631 1.0272 1.0272 0.6478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46329.74443273 -Hartree energ DENC = -78184.06358277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66379868 PAW double counting = 83084.80178874 -82688.43925579 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5347.45871414 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.02276569 eV energy without entropy = -847.03436155 energy(sigma->0) = -847.02663098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1858550E-04 (-0.6709406E-03) number of electron 559.9999748 magnetization augmentation part 41.6748939 magnetization Broyden mixing: rms(total) = 0.33721E-01 rms(broyden)= 0.33718E-01 rms(prec ) = 0.42468E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4720 2.5040 2.2452 1.0335 1.0335 1.0079 1.0079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46329.74443273 -Hartree energ DENC = -78194.48382247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76685836 PAW double counting = 82872.12742191 -82475.68391893 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5337.22252274 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.02278428 eV energy without entropy = -847.03438014 energy(sigma->0) = -847.02664957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.1532802E-02 (-0.6901612E-03) number of electron 559.9999748 magnetization augmentation part 41.6751586 magnetization Broyden mixing: rms(total) = 0.11798E-01 rms(broyden)= 0.11786E-01 rms(prec ) = 0.20806E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5007 2.9466 2.5226 1.1458 1.1458 0.8979 0.9231 0.9231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46329.74443273 -Hartree energ DENC = -78211.01366609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90778250 PAW double counting = 82552.05966788 -82155.55123025 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5320.90007069 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.02431708 eV energy without entropy = -847.03591294 energy(sigma->0) = -847.02818237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) :-0.3768446E-02 (-0.4463169E-03) number of electron 559.9999748 magnetization augmentation part 41.6803015 magnetization Broyden mixing: rms(total) = 0.13410E-01 rms(broyden)= 0.13404E-01 rms(prec ) = 0.17490E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5020 3.1214 2.5420 1.1380 1.1380 1.1471 1.1471 0.8910 0.8910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46329.74443273 -Hartree energ DENC = -78223.36431049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97698795 PAW double counting = 82451.79792644 -82055.24043449 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5308.67145452 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.02808553 eV energy without entropy = -847.03968139 energy(sigma->0) = -847.03195081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.4328158E-02 (-0.2914105E-03) number of electron 559.9999748 magnetization augmentation part 41.6800736 magnetization Broyden mixing: rms(total) = 0.93160E-02 rms(broyden)= 0.93078E-02 rms(prec ) = 0.12126E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5815 3.4616 2.4795 2.0727 1.1264 1.1264 0.8989 1.0391 1.0146 1.0146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46329.74443273 -Hartree energ DENC = -78230.56252048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00161174 PAW double counting = 82502.21514002 -82105.65621492 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5301.50362962 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.03241368 eV energy without entropy = -847.04400955 energy(sigma->0) = -847.03627897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.4541737E-02 (-0.1062499E-03) number of electron 559.9999748 magnetization augmentation part 41.6777977 magnetization Broyden mixing: rms(total) = 0.33115E-02 rms(broyden)= 0.33055E-02 rms(prec ) = 0.53439E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7046 4.7820 2.7587 2.4935 1.0864 1.0864 1.0750 1.0750 0.9048 0.9048 0.8792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46329.74443273 -Hartree energ DENC = -78238.34380110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03545575 PAW double counting = 82590.56557705 -82194.01449630 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5293.75289041 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.03695542 eV energy without entropy = -847.04855129 energy(sigma->0) = -847.04082071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2451159E-02 (-0.4353531E-04) number of electron 559.9999748 magnetization augmentation part 41.6766152 magnetization Broyden mixing: rms(total) = 0.36395E-02 rms(broyden)= 0.36381E-02 rms(prec ) = 0.43310E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7176 5.3244 2.8306 2.4686 1.0445 1.0445 1.2670 1.0108 1.0108 1.0896 0.8567 0.9460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46329.74443273 -Hartree energ DENC = -78242.80112370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04092208 PAW double counting = 82616.02149944 -82219.47477009 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5289.29913390 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.03940658 eV energy without entropy = -847.05100244 energy(sigma->0) = -847.04327187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1108201E-02 (-0.2027578E-04) number of electron 559.9999748 magnetization augmentation part 41.6766501 magnetization Broyden mixing: rms(total) = 0.24985E-02 rms(broyden)= 0.24968E-02 rms(prec ) = 0.29783E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7093 5.6061 2.8194 2.4530 1.4363 1.0082 1.0082 1.1925 1.1925 1.0491 1.0491 0.8488 0.8488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46329.74443273 -Hartree energ DENC = -78243.96357392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03568316 PAW double counting = 82599.27873892 -82202.73275382 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5288.13180870 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.04051478 eV energy without entropy = -847.05211064 energy(sigma->0) = -847.04438007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2427 total energy-change (2. order) :-0.7096634E-03 (-0.3073708E-05) number of electron 559.9999748 magnetization augmentation part 41.6769671 magnetization Broyden mixing: rms(total) = 0.13401E-02 rms(broyden)= 0.13398E-02 rms(prec ) = 0.17255E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8522 6.7558 3.1764 2.4960 2.4960 0.9737 0.9737 1.1761 1.1761 1.0228 1.0228 0.9702 0.9702 0.8686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46329.74443273 -Hartree energ DENC = -78244.65026318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03238029 PAW double counting = 82588.49011221 -82191.94434368 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5287.44230967 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.04122444 eV energy without entropy = -847.05282031 energy(sigma->0) = -847.04508973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2697 total energy-change (2. order) :-0.5578351E-03 (-0.4021638E-05) number of electron 559.9999748 magnetization augmentation part 41.6772971 magnetization Broyden mixing: rms(total) = 0.67828E-03 rms(broyden)= 0.67749E-03 rms(prec ) = 0.84427E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8570 7.0552 3.4538 2.6272 2.4836 0.9904 0.9904 1.2058 1.2058 1.0228 1.0228 1.1021 1.1021 0.8681 0.8681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46329.74443273 -Hartree energ DENC = -78245.38693021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03006420 PAW double counting = 82582.74491237 -82186.19988160 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5286.70314663 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.04178228 eV energy without entropy = -847.05337814 energy(sigma->0) = -847.04564757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2625 total energy-change (2. order) :-0.1143446E-03 (-0.2980944E-05) number of electron 559.9999748 magnetization augmentation part 41.6770006 magnetization Broyden mixing: rms(total) = 0.65674E-03 rms(broyden)= 0.65572E-03 rms(prec ) = 0.73381E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8276 7.3486 3.6265 2.8245 2.4802 1.2355 1.2355 0.9828 0.9828 1.2460 1.0208 1.0208 0.9118 0.9118 0.7929 0.7929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46329.74443273 -Hartree energ DENC = -78245.57754225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03291467 PAW double counting = 82583.96321310 -82187.41823582 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5286.51544591 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.04189662 eV energy without entropy = -847.05349249 energy(sigma->0) = -847.04576191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3721390E-04 (-0.3654307E-06) number of electron 559.9999748 magnetization augmentation part 41.6771574 magnetization Broyden mixing: rms(total) = 0.58115E-03 rms(broyden)= 0.58111E-03 rms(prec ) = 0.62728E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8290 7.3804 3.8140 2.8257 2.4506 1.7928 1.1981 1.1981 1.0513 1.0513 0.8582 0.8831 0.8831 0.9692 0.9692 0.9694 0.9694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46329.74443273 -Hartree energ DENC = -78245.63823493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03267771 PAW double counting = 82583.28429769 -82186.73817250 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5286.45570140 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.04193384 eV energy without entropy = -847.05352970 energy(sigma->0) = -847.04579913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1824427E-04 (-0.1973467E-06) number of electron 559.9999748 magnetization augmentation part 41.6771944 magnetization Broyden mixing: rms(total) = 0.27818E-03 rms(broyden)= 0.27809E-03 rms(prec ) = 0.31217E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9037 7.7498 4.6877 2.9547 2.4975 2.2774 0.9939 0.9939 1.1836 1.1836 1.0029 1.0029 1.0930 1.0213 1.0213 0.9918 0.8540 0.8540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46329.74443273 -Hartree energ DENC = -78245.68187656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03323939 PAW double counting = 82585.67059104 -82189.12397283 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5286.41313270 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.04195208 eV energy without entropy = -847.05354795 energy(sigma->0) = -847.04581737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.8166113E-05 (-0.1641487E-06) number of electron 559.9999748 magnetization augmentation part 41.6771944 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46329.74443273 -Hartree energ DENC = -78245.74643622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03401740 PAW double counting = 82586.20819517 -82189.66134570 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5286.34959049 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.04196025 eV energy without entropy = -847.05355611 energy(sigma->0) = -847.04582554 -------------------------------------------------------------------------------------------------------- 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 -90.3437 2 -90.3168 3 -90.2732 4 -89.9506 5 -90.0866 6 -90.2264 7 -90.4476 8 -90.1903 9 -90.2527 10 -90.2616 11 -89.9235 12 -90.4778 13 -90.2138 14 -90.3928 15 -90.4826 16 -90.2991 17 -91.2343 18 -89.9652 19 -90.4276 20 -90.1982 21 -90.5141 22 -90.2635 23 -90.1832 24 -90.6922 25 -89.9450 26 -90.6290 27 -90.1921 28 -91.2206 29 -90.8136 30 -90.6977 31 -90.5064 32 -75.4355 33 -76.3800 34 -76.1627 35 -76.0365 36 -76.4473 37 -76.1498 38 -76.1520 39 -75.9900 40 -76.0622 41 -76.2659 42 -76.0709 43 -75.7302 44 -76.2197 45 -76.3417 46 -76.2224 47 -76.7943 48 -75.4624 49 -75.9905 50 -76.1110 51 -76.2292 52 -76.4149 53 -76.2042 54 -76.1706 55 -76.2480 56 -76.0503 57 -76.3751 58 -76.0513 59 -76.4036 60 -76.1317 61 -76.0818 62 -76.5351 63 -75.4658 64 -76.5477 65 -76.1448 66 -76.9760 67 -76.5013 68 -76.4567 69 -76.1265 70 -76.6439 71 -76.0732 72 -76.3998 73 -76.0579 74 -76.5880 75 -76.2961 76 -76.8269 77 -76.3108 78 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----------------------------------------------------------------------------------- 1.24038 1.25116 9.04017 0.037027 0.107330 0.019362 3.63426 1.19171 7.19257 -0.079700 -0.054958 -0.098986 2.91558 0.85185 14.23472 -0.002355 0.021219 0.034467 0.97123 3.85722 3.50329 -0.010754 -0.026776 -0.042153 0.90298 3.70573 10.83359 -0.039776 0.549219 -0.584354 3.41744 3.59745 5.35298 -0.004693 0.013521 -0.097039 3.35438 3.35938 12.55890 0.006224 0.000735 -0.026693 1.24822 6.13428 8.94548 -0.105334 -0.197905 0.230411 3.69168 6.06675 7.18110 -0.043193 0.003749 0.026862 3.29059 5.74250 14.49794 0.012403 0.047312 0.092185 1.09875 8.71490 3.43082 -0.001395 -0.013294 -0.056295 0.85291 8.51974 10.85694 0.418858 -0.362069 -0.072545 3.49687 8.47842 5.34982 -0.015183 -0.037580 -0.101206 3.37197 8.15415 12.63395 0.059759 -0.037468 -0.004376 6.08082 1.67149 9.05690 0.025605 -0.038092 -0.246149 8.46497 0.94761 7.21716 0.068012 -0.031568 -0.136320 7.93272 1.20058 14.45645 0.033393 -0.003343 -0.014775 5.80672 3.57953 3.47663 0.042721 -0.014026 -0.029331 5.83939 4.12208 10.79654 -0.272949 0.869486 -0.215436 8.24510 3.37049 5.37307 0.018194 0.064691 -0.100323 8.17331 3.45901 12.55824 0.026896 0.007340 0.045945 6.15272 6.59847 9.01979 -0.059881 -0.097722 0.093656 8.52731 5.87548 7.14392 0.071097 0.016324 0.008977 8.01807 6.36943 15.19337 0.000329 -0.022223 0.013836 5.87792 8.45681 3.45466 0.041338 -0.007618 -0.018063 5.74215 8.99612 10.84903 0.398651 -0.666851 0.605875 8.34349 8.26946 5.30158 -0.000015 0.008500 -0.123632 8.20743 8.35563 12.75353 0.025763 0.062824 0.017297 9.42821 3.77067 15.24907 0.011471 -0.013996 -0.008773 5.27928 2.07092 15.16133 0.017789 0.023428 0.004390 5.62239 4.96708 16.19480 0.010572 0.002767 -0.027387 0.68906 0.15158 2.41805 -0.010903 -0.018518 0.025870 0.78567 0.28331 10.26951 -0.077089 -0.053790 0.060921 2.92915 2.34931 6.28508 0.006079 0.001436 0.044979 2.88712 1.80973 12.90682 -0.034468 -0.031268 0.014100 1.49618 2.62137 2.51760 0.004173 0.039842 0.017120 1.51343 2.69829 9.71899 -0.028690 -0.179109 -0.067789 4.06631 4.77389 6.27283 0.022904 -0.068463 -0.002789 3.50154 4.23910 13.93341 0.063526 0.006087 0.008898 4.52441 3.01355 4.30959 0.029297 -0.022665 0.020456 4.36128 3.65678 11.25752 -0.459613 -0.664299 1.139348 2.16173 4.24702 4.55125 -0.035809 0.019831 0.027767 1.93151 3.97380 12.02469 -0.001335 0.025482 -0.017267 2.59657 0.68791 8.34404 0.015159 -0.005993 -0.000122 1.44151 0.68502 14.90695 0.014843 -0.010979 0.011043 0.12807 1.41329 7.87155 -0.026210 0.021915 -0.003847 8.72186 2.26395 15.44221 0.009802 -0.015726 -0.024556 0.48642 5.07362 2.56712 -0.004900 -0.018562 0.031035 0.68239 5.13945 10.10047 -0.294253 0.166396 -0.480878 2.99592 7.23511 6.28094 -0.012776 0.047438 -0.001343 3.76574 6.70777 13.25822 -0.030397 -0.023214 0.020342 1.60715 7.43449 2.49554 0.003037 0.005414 0.028319 1.39514 7.58721 9.65202 -0.056471 0.133435 -0.037939 4.10124 9.67208 6.28252 0.020966 -0.019914 0.034244 3.64414 9.20279 13.84331 0.014606 0.017471 0.007220 4.63566 7.89038 4.34491 0.010950 0.004097 0.039373 4.27747 8.48321 11.32740 0.177141 -0.032654 -0.051100 2.26703 9.11407 4.49902 -0.012724 0.025501 0.041478 1.81949 8.35001 12.16600 0.006538 0.046031 0.008248 2.69151 5.62938 8.39388 0.067488 0.018942 -0.067187 0.27148 6.26216 7.65740 -0.016724 0.060321 -0.079945 9.01465 5.23006 15.92958 -0.006423 -0.076015 -0.018887 5.42859 9.62889 2.44543 0.011937 -0.013746 0.018179 5.59987 0.78541 10.34024 0.075081 -0.063978 0.267653 7.95691 1.90265 6.00586 -0.025900 0.018265 0.051391 7.65145 1.98254 13.04299 -0.005075 -0.007984 -0.003229 6.33020 2.31104 2.53359 -0.014329 0.025606 0.013813 6.41125 3.16724 9.60722 0.085801 -0.054237 0.208552 8.55761 4.33848 6.64003 -0.013705 -0.087138 -0.026219 9.02407 4.18391 13.71985 0.004771 -0.019259 0.007867 9.49345 3.21236 4.35201 0.045815 -0.033474 0.010961 9.21417 3.18482 11.40914 1.092393 -0.325038 -1.756308 6.97112 3.95283 4.55476 -0.038750 0.012557 0.022480 6.87514 4.25149 12.04987 0.018173 0.003800 0.021863 7.38561 0.95345 8.42688 -0.095884 0.026342 0.094192 6.50045 0.93825 15.22599 0.012831 -0.015345 -0.000226 4.94423 1.81539 7.91366 0.083170 0.015576 0.101275 3.80882 1.46786 15.47815 -0.007501 -0.003574 0.018378 5.39188 4.76836 2.47371 -0.005981 -0.005534 -0.001680 5.71996 5.64559 10.25988 -0.200695 0.064340 -0.338414 8.04192 6.78240 5.88734 -0.034202 0.038693 0.010754 8.25857 7.01489 13.69434 0.039831 0.001562 -0.042208 6.37031 7.17392 2.51569 0.012092 0.021417 0.019468 6.31022 8.09821 9.62411 -0.008481 0.141058 -0.025990 8.65981 9.20799 6.59356 0.012075 -0.016738 0.032500 8.64957 9.55372 13.90450 -0.025164 -0.000736 -0.020936 9.59077 8.13619 4.28109 0.057966 -0.027250 0.027984 9.11864 8.07752 11.38299 -0.585245 0.554022 1.437446 7.07350 8.86620 4.48648 -0.048495 0.039641 0.007856 6.75317 8.83259 12.16504 -0.010958 0.000346 -0.010955 7.55532 6.06459 8.42570 -0.028422 -0.004543 0.006616 6.61624 5.54825 15.03595 -0.040073 -0.010514 -0.068242 5.06044 6.64361 7.82687 0.016542 0.025396 -0.035025 4.20000 5.71929 15.89253 -0.110287 0.038709 -0.111302 5.57235 3.33232 16.12907 0.028058 0.011210 -0.030453 5.23188 2.51450 13.57103 -0.028919 -0.008065 -0.082671 8.04309 7.52532 16.35092 -0.030420 0.001637 -0.004768 1.21133 3.55486 15.74993 -0.022704 -0.000709 0.004739 1.81228 6.31588 14.88206 0.024218 -0.078564 0.020576 6.17460 5.34221 17.69373 0.047601 0.008899 -0.032995 3.85234 6.34041 18.69502 0.125758 0.119634 0.427807 0.99677 1.09538 2.51430 0.003883 -0.014820 -0.014797 1.93781 2.90544 1.70088 0.008045 -0.014939 -0.007924 0.92650 5.96792 2.56807 0.010762 0.010792 -0.013319 2.03831 7.68318 1.66149 0.000997 -0.017159 0.000728 5.76374 0.82128 2.53251 0.003593 -0.014321 -0.029119 6.70644 2.57656 1.67841 0.000086 -0.011400 0.000675 5.76637 5.69054 2.53888 0.013462 0.017406 -0.013035 6.75992 7.42664 1.66255 0.003985 -0.020215 0.002577 5.99468 2.18200 13.04814 0.031766 -0.018045 -0.048212 0.75314 0.12365 14.49632 0.018961 0.011726 0.001833 7.49943 8.32493 16.26290 -0.020904 -0.038372 -0.051816 1.47212 2.61294 15.80598 0.018568 -0.006692 0.010529 1.36092 5.94222 15.66027 0.043647 0.021057 0.057972 7.14066 5.31608 17.81117 -0.038661 0.060502 0.043953 4.80823 6.14524 18.79928 -0.293258 0.000734 0.099655 3.78935 6.42156 17.72991 -0.266449 0.070032 -0.196966 ----------------------------------------------------------------------------------- total drift: 0.023704 0.061858 0.000021 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.0419602477 eV energy without entropy= -847.0535561119 energy(sigma->0) = -847.04582554 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.118 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.530 2.151 6 0.619 0.975 0.509 2.103 7 0.604 0.925 0.472 2.001 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.622 0.965 0.488 2.076 11 0.627 0.983 0.505 2.115 12 0.619 0.980 0.514 2.114 13 0.619 0.975 0.508 2.102 14 0.622 0.983 0.514 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 0.622 0.986 0.518 2.126 20 0.617 0.981 0.519 2.118 21 0.636 1.031 0.557 2.224 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.620 0.947 0.471 2.037 25 0.629 0.982 0.500 2.112 26 0.615 0.964 0.500 2.079 27 0.617 0.981 0.518 2.116 28 0.602 0.904 0.443 1.950 29 0.624 0.958 0.475 2.057 30 0.628 0.978 0.495 2.102 31 0.626 0.974 0.493 2.093 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 2.978 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 3.002 0.006 4.243 40 1.235 2.990 0.006 4.230 41 1.234 2.979 0.005 4.217 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 2.972 0.010 4.221 46 1.230 3.004 0.005 4.240 47 1.236 2.959 0.006 4.201 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 2.987 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 2.990 0.007 4.238 56 1.235 2.991 0.006 4.231 57 1.233 2.999 0.005 4.236 58 1.234 2.992 0.005 4.231 59 1.233 2.991 0.005 4.229 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 4.196 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 2.994 0.007 4.243 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 2.995 0.007 4.243 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 4.241 75 1.232 3.005 0.005 4.242 76 1.241 2.955 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.244 2.969 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 1.230 2.980 0.005 4.214 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.949 0.005 4.187 87 1.229 3.009 0.004 4.242 88 1.239 2.963 0.006 4.207 89 1.233 2.995 0.005 4.233 90 1.229 2.977 0.004 4.211 91 1.231 3.008 0.005 4.244 92 1.242 2.982 0.007 4.231 93 1.231 3.007 0.005 4.242 94 1.238 2.971 0.006 4.215 95 1.233 2.992 0.005 4.231 96 1.243 2.988 0.010 4.242 97 1.243 2.958 0.010 4.211 98 1.245 2.959 0.011 4.215 99 1.243 2.961 0.010 4.215 100 1.241 2.965 0.010 4.217 101 1.250 2.937 0.015 4.203 102 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 0.158 0.006 0.000 0.164 -------------------------------------------------- tot 108.14 239.34 16.13 363.61 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): 1057.192 User time (sec): 870.332 System time (sec): 186.860 Elapsed time (sec): 1058.085 Maximum memory used (kb): 943612. Average memory used (kb): N/A Minor page faults: 310854 Major page faults: 0 Voluntary context switches: 22299