vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 13:13:24 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 0.301 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.093 0.380 0.462- 43 1.60 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 0.345 0.346 0.536- 39 1.64 43 1.64 35 1.65 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 0.336 0.589 0.620- 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 0.347 0.837 0.540- 55 1.62 57 1.62 51 1.63 59 1.64 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 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.599 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.838 0.354 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 0.821 0.657 0.650- 92 1.63 97 1.64 82 1.66 62 1.69 25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.841 0.857 0.544- 90 1.64 82 1.64 88 1.68 86 1.71 29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.542 0.213 0.648- 95 1.61 78 1.62 96 1.65 76 1.67 31 0.574 0.508 0.695- 95 1.63 92 1.64 94 1.64 100 1.66 32 0.071 0.016 0.103- 102 1.00 11 1.61 33 0.081 0.029 0.438- 12 1.62 1 1.63 34 0.301 0.241 0.268- 2 1.63 6 1.63 35 0.301 0.186 0.552- 3 1.64 7 1.65 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 0.360 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 0.407 0.514- 5 1.60 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.150 0.071 0.637- 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 0.567- 14 1.63 10 1.64 52 0.165 0.763 0.107- 105 0.97 11 1.67 53 0.143 0.779 0.412- 12 1.62 8 1.62 54 0.421 0.993 0.268- 2 1.63 13 1.63 55 0.376 0.944 0.591- 3 1.62 14 1.62 56 0.476 0.810 0.185- 13 1.63 25 1.63 57 0.439 0.871 0.484- 26 1.62 14 1.62 58 0.233 0.935 0.192- 13 1.62 11 1.63 59 0.188 0.860 0.519- 14 1.64 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 0.538 0.680- 29 1.67 24 1.69 63 0.557 0.988 0.104- 106 1.00 25 1.61 64 0.575 0.081 0.441- 26 1.62 15 1.63 65 0.817 0.195 0.256- 16 1.62 20 1.62 66 0.785 0.201 0.556- 21 1.64 17 1.64 67 0.650 0.237 0.108- 107 0.97 18 1.67 68 0.658 0.325 0.410- 15 1.63 19 1.63 69 0.878 0.445 0.283- 23 1.62 20 1.62 70 0.923 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 0.705 0.436 0.514- 21 1.60 19 1.63 75 0.758 0.098 0.360- 15 1.62 16 1.62 76 0.668 0.098 0.651- 17 1.65 30 1.67 77 0.507 0.186 0.338- 15 1.62 2 1.62 78 0.392 0.148 0.662- 30 1.62 3 1.64 79 0.553 0.489 0.106- 108 1.00 18 1.61 80 0.587 0.579 0.438- 19 1.62 22 1.62 81 0.825 0.696 0.251- 23 1.62 27 1.63 82 0.842 0.719 0.585- 28 1.64 24 1.66 83 0.654 0.736 0.107- 109 0.97 25 1.66 84 0.648 0.831 0.411- 26 1.62 22 1.62 85 0.889 0.945 0.281- 16 1.62 27 1.63 86 0.887 0.979 0.594- 17 1.66 28 1.71 87 0.984 0.835 0.183- 27 1.62 11 1.62 88 0.936 0.829 0.486- 12 1.63 28 1.68 89 0.726 0.910 0.192- 27 1.62 25 1.63 90 0.693 0.907 0.519- 28 1.64 26 1.66 91 0.775 0.622 0.360- 22 1.61 23 1.62 92 0.675 0.575 0.647- 24 1.63 31 1.64 93 0.519 0.682 0.334- 22 1.62 9 1.62 94 0.429 0.585 0.679- 31 1.64 10 1.67 95 0.565 0.340 0.691- 30 1.61 31 1.63 96 0.541 0.265 0.581- 110 0.98 30 1.65 97 0.829 0.777 0.698- 112 0.97 24 1.64 98 0.122 0.365 0.673- 113 0.98 29 1.62 99 0.184 0.648 0.633- 114 0.97 10 1.63 100 0.639 0.529 0.760- 115 0.98 31 1.66 101 0.402 0.663 0.791- 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 0.226 0.558- 96 0.98 111 0.080 0.014 0.619- 45 0.98 112 0.769 0.857 0.695- 97 0.97 113 0.149 0.269 0.675- 98 0.98 114 0.127 0.611 0.664- 99 0.97 115 0.739 0.535 0.762- 100 0.98 116 0.491 0.619 0.799- 101 0.98 117 0.395 0.662 0.750- 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 0.301192110 0.086952510 0.608203920 0.099671470 0.395842480 0.149536170 0.092667310 0.380296580 0.462427070 0.350710730 0.369184480 0.228489360 0.344819160 0.345786890 0.536341770 0.128097570 0.629523470 0.381833810 0.378854250 0.622593460 0.306521930 0.336493730 0.588967910 0.619565940 0.112758130 0.894357160 0.146443180 0.087529420 0.874328690 0.463423810 0.358862160 0.870088210 0.228354700 0.346769650 0.836681030 0.539525510 0.624037550 0.171534420 0.386589610 0.868708390 0.097247340 0.308061050 0.813831400 0.122475210 0.616883460 0.595908050 0.367344790 0.148398230 0.599261110 0.423024210 0.460845430 0.846143760 0.345892770 0.229347060 0.838026850 0.353578030 0.535868990 0.631416250 0.677160250 0.385005610 0.875105840 0.602964120 0.304935110 0.820927210 0.656568360 0.650053400 0.603214640 0.867870400 0.147460620 0.589281300 0.923216420 0.463085900 0.856241350 0.848644390 0.226295450 0.841428360 0.857146480 0.544498810 0.966094820 0.386990440 0.650762120 0.541618150 0.212814580 0.648239580 0.574103750 0.507581600 0.694823900 0.070714090 0.015555820 0.103213310 0.080628660 0.029074540 0.438349610 0.300600280 0.241095780 0.268275650 0.300709070 0.186220780 0.551794090 0.153543980 0.269015060 0.107462500 0.155313720 0.276908670 0.414850650 0.417300300 0.489915190 0.267753070 0.359690600 0.435331850 0.595195160 0.464312050 0.309261900 0.183952980 0.447571270 0.375272510 0.480522270 0.221845310 0.435845830 0.194267980 0.197945780 0.407023280 0.513568990 0.266469850 0.070596270 0.356161400 0.149603850 0.071290980 0.636796640 0.013143400 0.145037230 0.335993460 0.895347150 0.231546950 0.658707890 0.049918470 0.520674400 0.109576520 0.070029880 0.527430350 0.431134110 0.307453160 0.742494970 0.268099190 0.387020370 0.688774490 0.566992470 0.164932150 0.762956370 0.106521040 0.143175140 0.778628660 0.411992180 0.420884690 0.992586500 0.268166750 0.375646010 0.944114440 0.591133190 0.475729770 0.809741780 0.185460580 0.438970980 0.870580210 0.483504980 0.232650970 0.935321540 0.192038640 0.187554120 0.859525930 0.519356510 0.276213680 0.577709010 0.358288880 0.027860030 0.642646800 0.326852800 0.925014900 0.537946830 0.679533260 0.557103240 0.988154500 0.104382000 0.574680560 0.080601720 0.441368540 0.816568610 0.195257670 0.256357540 0.785144710 0.201263880 0.556071970 0.649630210 0.237167430 0.108145120 0.657947410 0.325034500 0.410079800 0.878215430 0.445231650 0.283426820 0.922943580 0.428813630 0.585776540 0.974254540 0.329665280 0.185763600 0.945593960 0.326838710 0.486993970 0.715403500 0.405654950 0.194417700 0.705380960 0.435859710 0.514323610 0.757940430 0.097847130 0.359697430 0.667753540 0.097587420 0.650621860 0.507396410 0.186302410 0.337791170 0.392242500 0.147500250 0.661667960 0.553335650 0.489347550 0.105589290 0.587004470 0.579372160 0.437938440 0.825293320 0.696036310 0.251298590 0.842347070 0.719411430 0.584939810 0.653746100 0.736215110 0.107381270 0.647579130 0.831070090 0.410800980 0.888703810 0.944959390 0.281443250 0.886796070 0.979208110 0.593693890 0.984242290 0.834967410 0.182736220 0.935789950 0.828946840 0.485877750 0.725910400 0.909884240 0.191503380 0.692695000 0.906677440 0.519126440 0.775356140 0.622372230 0.359647080 0.675439440 0.574876540 0.646667090 0.519321740 0.681792840 0.334086530 0.428941260 0.584575070 0.679479980 0.564856870 0.340485470 0.690815860 0.540741180 0.264934670 0.581141820 0.828662330 0.777300110 0.698434510 0.122230870 0.365334950 0.672871530 0.183574340 0.647694200 0.633210450 0.638565750 0.528786170 0.759758970 0.402265330 0.662832380 0.790866510 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 0.616046930 0.225668770 0.558486900 0.079607560 0.013576980 0.619025990 0.768966940 0.856748130 0.694929380 0.149497930 0.268725370 0.674875280 0.126607360 0.610665890 0.663747080 0.738647630 0.534810340 0.762470760 0.491062780 0.618868580 0.798910880 0.395099570 0.661982930 0.749602670 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 0.30119211 0.08695251 0.60820392 0.09967147 0.39584248 0.14953617 0.09266731 0.38029658 0.46242707 0.35071073 0.36918448 0.22848936 0.34481916 0.34578689 0.53634177 0.12809757 0.62952347 0.38183381 0.37885425 0.62259346 0.30652193 0.33649373 0.58896791 0.61956594 0.11275813 0.89435716 0.14644318 0.08752942 0.87432869 0.46342381 0.35886216 0.87008821 0.22835470 0.34676965 0.83668103 0.53952551 0.62403755 0.17153442 0.38658961 0.86870839 0.09724734 0.30806105 0.81383140 0.12247521 0.61688346 0.59590805 0.36734479 0.14839823 0.59926111 0.42302421 0.46084543 0.84614376 0.34589277 0.22934706 0.83802685 0.35357803 0.53586899 0.63141625 0.67716025 0.38500561 0.87510584 0.60296412 0.30493511 0.82092721 0.65656836 0.65005340 0.60321464 0.86787040 0.14746062 0.58928130 0.92321642 0.46308590 0.85624135 0.84864439 0.22629545 0.84142836 0.85714648 0.54449881 0.96609482 0.38699044 0.65076212 0.54161815 0.21281458 0.64823958 0.57410375 0.50758160 0.69482390 0.07071409 0.01555582 0.10321331 0.08062866 0.02907454 0.43834961 0.30060028 0.24109578 0.26827565 0.30070907 0.18622078 0.55179409 0.15354398 0.26901506 0.10746250 0.15531372 0.27690867 0.41485065 0.41730030 0.48991519 0.26775307 0.35969060 0.43533185 0.59519516 0.46431205 0.30926190 0.18395298 0.44757127 0.37527251 0.48052227 0.22184531 0.43584583 0.19426798 0.19794578 0.40702328 0.51356899 0.26646985 0.07059627 0.35616140 0.14960385 0.07129098 0.63679664 0.01314340 0.14503723 0.33599346 0.89534715 0.23154695 0.65870789 0.04991847 0.52067440 0.10957652 0.07002988 0.52743035 0.43113411 0.30745316 0.74249497 0.26809919 0.38702037 0.68877449 0.56699247 0.16493215 0.76295637 0.10652104 0.14317514 0.77862866 0.41199218 0.42088469 0.99258650 0.26816675 0.37564601 0.94411444 0.59113319 0.47572977 0.80974178 0.18546058 0.43897098 0.87058021 0.48350498 0.23265097 0.93532154 0.19203864 0.18755412 0.85952593 0.51935651 0.27621368 0.57770901 0.35828888 0.02786003 0.64264680 0.32685280 0.92501490 0.53794683 0.67953326 0.55710324 0.98815450 0.10438200 0.57468056 0.08060172 0.44136854 0.81656861 0.19525767 0.25635754 0.78514471 0.20126388 0.55607197 0.64963021 0.23716743 0.10814512 0.65794741 0.32503450 0.41007980 0.87821543 0.44523165 0.28342682 0.92294358 0.42881363 0.58577654 0.97425454 0.32966528 0.18576360 0.94559396 0.32683871 0.48699397 0.71540350 0.40565495 0.19441770 0.70538096 0.43585971 0.51432361 0.75794043 0.09784713 0.35969743 0.66775354 0.09758742 0.65062186 0.50739641 0.18630241 0.33779117 0.39224250 0.14750025 0.66166796 0.55333565 0.48934755 0.10558929 0.58700447 0.57937216 0.43793844 0.82529332 0.69603631 0.25129859 0.84234707 0.71941143 0.58493981 0.65374610 0.73621511 0.10738127 0.64757913 0.83107009 0.41080098 0.88870381 0.94495939 0.28144325 0.88679607 0.97920811 0.59369389 0.98424229 0.83496741 0.18273622 0.93578995 0.82894684 0.48587775 0.72591040 0.90988424 0.19150338 0.69269500 0.90667744 0.51912644 0.77535614 0.62237223 0.35964708 0.67543944 0.57487654 0.64666709 0.51932174 0.68179284 0.33408653 0.42894126 0.58457507 0.67947998 0.56485687 0.34048547 0.69081586 0.54074118 0.26493467 0.58114182 0.82866233 0.77730011 0.69843451 0.12223087 0.36533495 0.67287153 0.18357434 0.64769420 0.63321045 0.63856575 0.52878617 0.75975897 0.40226533 0.66283238 0.79086651 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 0.61604693 0.22566877 0.55848690 0.07960756 0.01357698 0.61902599 0.76896694 0.85674813 0.69492938 0.14949793 0.26872537 0.67487528 0.12660736 0.61066589 0.66374708 0.73864763 0.53481034 0.76247076 0.49106278 0.61886858 0.79891088 0.39509957 0.66198293 0.74960267 position of ions in cartesian coordinates (Angst): 1.24037651 1.25116104 9.04017195 3.63425533 1.19170656 7.19256530 2.93491230 0.84729308 14.24880681 0.97123070 3.85721579 3.50328554 0.90297992 3.70573157 10.83359342 3.41743758 3.59745171 5.35297561 3.36002824 3.36945811 12.56524336 1.24822371 6.13427814 8.94548031 3.69167705 6.06674990 7.18109769 3.27890258 5.73909178 14.51499258 1.09875130 8.71490236 3.43082396 0.85291468 8.51973854 10.85694473 3.49686772 8.47841795 5.34982084 3.37903444 8.15288769 12.63983100 6.08082158 1.67148628 9.05689767 8.46497254 0.94760920 7.21715570 7.93023359 1.19343764 14.45214830 5.80671873 3.57952518 3.47662625 5.83939202 4.12208327 10.79653926 8.24509556 3.37048984 5.37306953 8.16600179 3.44537747 12.55416722 6.15272199 6.59846617 9.01978823 8.52731134 5.87547533 7.14392218 7.99937743 6.39781220 15.22924304 5.87791648 8.45680690 3.45466022 5.74214556 8.99611623 10.84902828 8.34348971 8.26946250 5.30157739 8.19914720 8.35230959 12.75634388 9.41393708 3.77095868 15.24584670 5.27770057 2.07373337 15.18674944 5.59425065 4.94603754 16.27811199 0.68906072 0.15158089 2.41804840 0.78567146 0.28331162 10.26951439 2.92914532 2.34931443 6.28507608 2.93020540 1.81459487 12.92725537 1.49618168 2.62136883 2.51759706 1.51342659 2.69828669 9.71898828 4.06630766 4.77389038 6.27283324 3.50494031 4.24201285 13.94404175 4.52440520 3.01354692 4.30959155 4.36127768 3.65677542 11.25752197 2.16173169 4.24702124 4.55124807 1.92884702 3.96616509 12.03172996 2.59656749 0.68791265 8.34403531 1.45778779 0.69468212 14.91866791 0.12807350 1.41328918 7.87154726 8.72454914 2.25626758 15.43199766 0.48642155 5.07361797 2.56712365 0.68239356 5.13945011 10.10047197 2.99592198 7.23510859 6.28094203 3.77125033 6.71163904 13.28331815 1.60715165 7.43449102 2.49554084 1.39514438 7.58720682 9.65202096 4.10123510 9.67208048 6.28252481 3.66041493 9.19975322 13.84887921 4.63566311 7.89038302 4.34491112 4.27747370 8.48321215 11.32739995 2.26702550 9.11407239 4.49901981 1.82758736 8.37549571 12.16731812 2.69151449 5.62938146 8.39387723 0.27147705 6.26215607 7.65740281 9.01364119 5.24192605 15.91988776 5.42859224 9.62889366 2.44542809 5.59987127 0.78540895 10.34024092 7.95690584 1.90265322 6.00586241 7.65070130 1.96117965 13.02747617 6.33020465 2.31103533 2.53358926 6.41125011 3.16724018 9.60721833 8.55761218 4.33847967 6.64003284 8.99345759 4.17849723 13.72338533 9.49344800 3.21236398 4.35201018 9.21417014 3.18482098 11.40913889 6.97112063 3.95283164 4.55475566 6.87345780 4.24715649 12.04940895 7.38561409 0.95345375 8.42687629 6.50680417 0.95092305 15.24256074 4.94423299 1.81539030 7.91366344 3.82213644 1.43728964 15.50134523 5.39187964 4.76835912 2.47371210 5.71995940 5.64558773 10.25988163 8.04192220 6.78240054 5.88734295 8.20809940 7.01017519 13.70378269 6.37031120 7.17391562 2.51569403 6.31021827 8.09821290 9.62411390 8.65981431 9.20798668 6.59356240 8.64122468 9.54171717 13.90887047 9.59077183 8.13618963 4.28108569 9.11863673 8.07752327 11.38298845 7.07350323 8.86620320 4.48647991 6.74984174 8.83495511 12.16192812 7.55531834 6.06459417 8.42569670 6.58169804 5.60178097 15.14990965 5.06043722 6.64360761 7.82687232 4.17974090 5.69628655 15.91863954 5.50414610 3.31779938 16.18421291 5.26915510 2.58160820 13.61480459 8.07475092 7.57426101 16.36270020 1.19105671 3.55994066 15.76381889 1.78880711 6.31133955 14.83465180 6.22238901 5.15266165 17.79939003 3.91980210 6.45885082 18.52816752 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 6.00295842 2.19898871 13.08405238 0.77572154 0.13229844 14.50234281 7.49305993 8.34842794 16.28058314 1.45675567 2.61854600 15.81076210 1.23370263 5.95052385 15.55005419 7.19761887 5.21136309 17.86292097 4.78507287 6.03045348 18.71662845 3.84997664 6.45057350 17.56145148 -------------------------------------------------------------------------------------------------------- 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) : 0.4235687E+04 (-0.2386678E+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 = 46060.58427967 -Hartree energ DENC = -76164.78349777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.11523430 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01853676 eigenvalues EBANDS = -1933.30722672 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4235.68724265 eV energy without entropy = 4235.66870589 energy(sigma->0) = 4235.68106373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3363 total energy-change (2. order) :-0.4665823E+04 (-0.4566329E+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 = 46060.58427967 -Hartree energ DENC = -76164.78349777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.11523430 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02414448 eigenvalues EBANDS = -6599.13543460 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.13535751 eV energy without entropy = -430.15950199 energy(sigma->0) = -430.14340567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5129253E+03 (-0.5107127E+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 = 46060.58427967 -Hartree energ DENC = -76164.78349777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.11523430 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01237405 eigenvalues EBANDS = -7112.04898015 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.06067349 eV energy without entropy = -943.07304754 energy(sigma->0) = -943.06479817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1223503E+02 (-0.1218911E+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 = 46060.58427967 -Hartree energ DENC = -76164.78349777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.11523430 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01225498 eigenvalues EBANDS = -7124.28388889 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.29570131 eV energy without entropy = -955.30795628 energy(sigma->0) = -955.29978630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.4024839E+00 (-0.4019556E+00) number of electron 559.9999810 magnetization augmentation part 51.8908994 magnetization Broyden mixing: rms(total) = 0.81248E+01 rms(broyden)= 0.81192E+01 rms(prec ) = 0.84363E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46060.58427967 -Hartree energ DENC = -76164.78349777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.11523430 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01223006 eigenvalues EBANDS = -7124.68634788 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.69818522 eV energy without entropy = -955.71041528 energy(sigma->0) = -955.70226190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080723E+03 (-0.4705038E+02) number of electron 559.9999848 magnetization augmentation part 42.2515592 magnetization Broyden mixing: rms(total) = 0.37639E+01 rms(broyden)= 0.37616E+01 rms(prec ) = 0.37965E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1350 1.1350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46060.58427967 -Hartree energ DENC = -77466.82914252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.04555147 PAW double counting = 45913.63366687 -45517.00462784 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5774.78440326 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.62590879 eV energy without entropy = -847.63750461 energy(sigma->0) = -847.62977406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4606008E+00 (-0.1447495E+01) number of electron 559.9999850 magnetization augmentation part 41.5694560 magnetization Broyden mixing: rms(total) = 0.14613E+01 rms(broyden)= 0.14611E+01 rms(prec ) = 0.14892E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2785 1.2785 1.2785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46060.58427967 -Hartree energ DENC = -77673.22572899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.20384763 PAW double counting = 65588.95225779 -65192.00142092 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5579.40731000 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.16530796 eV energy without entropy = -847.17690381 energy(sigma->0) = -847.16917324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3323501E+00 (-0.9655403E-01) number of electron 559.9999849 magnetization augmentation part 41.7841136 magnetization Broyden mixing: rms(total) = 0.59351E+00 rms(broyden)= 0.59349E+00 rms(prec ) = 0.61073E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5568 1.0861 1.0861 2.4981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46060.58427967 -Hartree energ DENC = -77767.95489595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.14698000 PAW double counting = 75614.72161279 -75217.82712253 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5488.23257872 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.83295788 eV energy without entropy = -846.84455374 energy(sigma->0) = -846.83682317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4433822E-01 (-0.4079529E-01) number of electron 559.9999849 magnetization augmentation part 41.7089383 magnetization Broyden mixing: rms(total) = 0.85507E-01 rms(broyden)= 0.85462E-01 rms(prec ) = 0.95983E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5015 2.5211 1.0379 1.0379 1.4093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46060.58427967 -Hartree energ DENC = -77889.99768547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.04847944 PAW double counting = 83453.61313111 -83057.29847347 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5371.46711780 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.78861966 eV energy without entropy = -846.80021552 energy(sigma->0) = -846.79248495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.6864665E-02 (-0.7462188E-02) number of electron 559.9999849 magnetization augmentation part 41.6651453 magnetization Broyden mixing: rms(total) = 0.59987E-01 rms(broyden)= 0.59957E-01 rms(prec ) = 0.68005E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3795 2.5536 1.6509 1.0259 1.0259 0.6413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46060.58427967 -Hartree energ DENC = -77912.71961925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61074149 PAW double counting = 83028.91899376 -82632.56890384 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5349.34974301 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.79548433 eV energy without entropy = -846.80708019 energy(sigma->0) = -846.79934961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.5774968E-04 (-0.6688635E-03) number of electron 559.9999849 magnetization augmentation part 41.6789545 magnetization Broyden mixing: rms(total) = 0.34633E-01 rms(broyden)= 0.34630E-01 rms(prec ) = 0.43243E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4692 2.5077 2.2137 1.0356 1.0356 1.0113 1.0113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46060.58427967 -Hartree energ DENC = -77922.58056681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70633607 PAW double counting = 82824.15372724 -82427.72477187 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5339.66319773 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.79542658 eV energy without entropy = -846.80702244 energy(sigma->0) = -846.79929187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.1388392E-02 (-0.7080933E-03) number of electron 559.9999849 magnetization augmentation part 41.6792075 magnetization Broyden mixing: rms(total) = 0.12006E-01 rms(broyden)= 0.11994E-01 rms(prec ) = 0.21016E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4959 2.9286 2.5225 1.1415 1.1415 0.9007 0.9184 0.9184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46060.58427967 -Hartree energ DENC = -77938.84094517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84669571 PAW double counting = 82500.83077523 -82104.33725555 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5323.60913172 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.79681497 eV energy without entropy = -846.80841083 energy(sigma->0) = -846.80068026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) :-0.3572364E-02 (-0.4425504E-03) number of electron 559.9999849 magnetization augmentation part 41.6845007 magnetization Broyden mixing: rms(total) = 0.13625E-01 rms(broyden)= 0.13619E-01 rms(prec ) = 0.17744E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4991 3.1153 2.5427 1.1283 1.1283 1.1421 1.1421 0.8970 0.8970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46060.58427967 -Hartree energ DENC = -77950.97705545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91445387 PAW double counting = 82393.27704697 -81996.73309383 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5311.59478542 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.80038733 eV energy without entropy = -846.81198320 energy(sigma->0) = -846.80425262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.4279928E-02 (-0.3010745E-03) number of electron 559.9999849 magnetization augmentation part 41.6845355 magnetization Broyden mixing: rms(total) = 0.96068E-02 rms(broyden)= 0.95985E-02 rms(prec ) = 0.12433E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5739 3.4293 2.4789 2.0404 1.1248 1.1248 1.0357 0.9126 1.0096 1.0096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46060.58427967 -Hartree energ DENC = -77958.05927801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93866525 PAW double counting = 82439.31943214 -82042.77254358 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5304.54398959 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.80466726 eV energy without entropy = -846.81626312 energy(sigma->0) = -846.80853255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) :-0.4663051E-02 (-0.1113291E-03) number of electron 559.9999849 magnetization augmentation part 41.6820502 magnetization Broyden mixing: rms(total) = 0.34032E-02 rms(broyden)= 0.33971E-02 rms(prec ) = 0.54680E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6986 4.7388 2.7490 2.5010 1.0868 1.0868 1.0692 1.0692 0.9060 0.9060 0.8735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46060.58427967 -Hartree energ DENC = -77965.80915696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97337885 PAW double counting = 82531.01295093 -82134.47448131 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5296.82506835 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.80933031 eV energy without entropy = -846.82092618 energy(sigma->0) = -846.81319560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2566389E-02 (-0.4623340E-04) number of electron 559.9999849 magnetization augmentation part 41.6808951 magnetization Broyden mixing: rms(total) = 0.37559E-02 rms(broyden)= 0.37545E-02 rms(prec ) = 0.44347E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7148 5.3124 2.8300 2.4723 1.0409 1.0409 1.2306 1.0104 1.0104 1.1083 0.9339 0.8725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46060.58427967 -Hartree energ DENC = -77970.38060527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97913696 PAW double counting = 82558.48093867 -82161.94670817 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5292.25770542 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.81189670 eV energy without entropy = -846.82349256 energy(sigma->0) = -846.81576199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.1076709E-02 (-0.2236585E-04) number of electron 559.9999849 magnetization augmentation part 41.6808730 magnetization Broyden mixing: rms(total) = 0.25811E-02 rms(broyden)= 0.25792E-02 rms(prec ) = 0.30488E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6966 5.5951 2.8129 2.4635 1.3429 1.0130 1.0130 1.1765 1.1765 1.0460 1.0460 0.8367 0.8367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46060.58427967 -Hartree energ DENC = -77971.55775234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97386639 PAW double counting = 82541.59528895 -82145.06198990 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5291.07543304 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.81297341 eV energy without entropy = -846.82456927 energy(sigma->0) = -846.81683870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2499 total energy-change (2. order) :-0.6542578E-03 (-0.3110692E-05) number of electron 559.9999849 magnetization augmentation part 41.6812174 magnetization Broyden mixing: rms(total) = 0.14055E-02 rms(broyden)= 0.14052E-02 rms(prec ) = 0.17968E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8451 6.7224 3.1295 2.4919 2.4919 0.9703 0.9703 1.1810 1.1810 1.0204 1.0204 0.9676 0.9676 0.8726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46060.58427967 -Hartree energ DENC = -77972.20180161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97053415 PAW double counting = 82531.08685934 -82134.55377899 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5290.42848709 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.81362767 eV energy without entropy = -846.82522353 energy(sigma->0) = -846.81749296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2670 total energy-change (2. order) :-0.5929311E-03 (-0.4068244E-05) number of electron 559.9999849 magnetization augmentation part 41.6815418 magnetization Broyden mixing: rms(total) = 0.70599E-03 rms(broyden)= 0.70523E-03 rms(prec ) = 0.87222E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8442 7.0399 3.3842 2.5907 2.4741 0.9866 0.9866 1.1887 1.1887 1.0257 1.0257 1.0980 1.0980 0.8664 0.8664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46060.58427967 -Hartree energ DENC = -77972.95970039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96767980 PAW double counting = 82523.79075005 -82127.25853035 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5289.66746623 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.81422060 eV energy without entropy = -846.82581646 energy(sigma->0) = -846.81808589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2706 total energy-change (2. order) :-0.1093058E-03 (-0.3277942E-05) number of electron 559.9999849 magnetization augmentation part 41.6813165 magnetization Broyden mixing: rms(total) = 0.66061E-03 rms(broyden)= 0.65946E-03 rms(prec ) = 0.74424E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8103 7.3005 3.5564 2.7982 2.4795 1.2289 1.2289 0.9812 0.9812 1.2226 0.9229 0.9229 1.0187 0.9892 0.8477 0.6763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46060.58427967 -Hartree energ DENC = -77973.14218086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97022022 PAW double counting = 82525.52343172 -82128.99131033 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5289.48753719 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.81432990 eV energy without entropy = -846.82592577 energy(sigma->0) = -846.81819519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.4307643E-04 (-0.3248237E-06) number of electron 559.9999849 magnetization augmentation part 41.6814297 magnetization Broyden mixing: rms(total) = 0.57603E-03 rms(broyden)= 0.57599E-03 rms(prec ) = 0.62582E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8218 7.3903 3.7720 2.8158 2.4511 1.7355 0.9710 0.9710 1.2056 1.2056 0.9710 0.9710 1.0540 1.0540 0.8545 0.8631 0.8631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46060.58427967 -Hartree energ DENC = -77973.20695806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97030406 PAW double counting = 82524.48471118 -82127.95154531 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5289.42393138 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.81437298 eV energy without entropy = -846.82596885 energy(sigma->0) = -846.81823827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.2286836E-04 (-0.2257335E-06) number of electron 559.9999849 magnetization augmentation part 41.6814671 magnetization Broyden mixing: rms(total) = 0.25594E-03 rms(broyden)= 0.25582E-03 rms(prec ) = 0.29166E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8910 7.7430 4.6126 2.9359 2.4927 2.2650 0.9843 0.9843 1.1555 1.1555 0.9786 0.9786 1.0996 1.0276 1.0276 1.0086 0.8485 0.8485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46060.58427967 -Hartree energ DENC = -77973.26178441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97085265 PAW double counting = 82526.83206265 -82130.29825905 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5289.37031421 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.81439585 eV energy without entropy = -846.82599171 energy(sigma->0) = -846.81826114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.9179603E-05 (-0.1592883E-06) number of electron 559.9999849 magnetization augmentation part 41.6814671 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46060.58427967 -Hartree energ DENC = -77973.32570078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97170032 PAW double counting = 82527.51348464 -82130.97942389 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5289.30751185 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.81440503 eV energy without entropy = -846.82600089 energy(sigma->0) = -846.81827032 -------------------------------------------------------------------------------------------------------- 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 -90.3495 2 -90.3230 3 -90.2531 4 -89.9583 5 -90.1209 6 -90.2343 7 -90.4580 8 -90.2119 9 -90.2638 10 -90.3050 11 -89.9304 12 -90.4892 13 -90.2214 14 -90.3997 15 -90.4844 16 -90.3052 17 -91.2385 18 -89.9719 19 -90.4329 20 -90.2060 21 -90.5163 22 -90.2713 23 -90.1941 24 -90.7238 25 -89.9507 26 -90.6131 27 -90.1995 28 -91.2383 29 -90.8511 30 -90.6365 31 -90.6277 32 -75.4415 33 -76.3744 34 -76.1701 35 -76.0512 36 -76.4547 37 -76.1655 38 -76.1613 39 -75.9753 40 -76.0695 41 -76.2932 42 -76.0789 43 -75.7707 44 -76.2256 45 -76.3647 46 -76.2285 47 -76.8051 48 -75.4700 49 -76.0222 50 -76.1204 51 -76.2008 52 -76.4220 53 -76.2292 54 -76.1774 55 -76.2311 56 -76.0571 57 -76.3691 58 -76.0585 59 -76.3825 60 -76.1479 61 -76.0973 62 -76.5951 63 -75.4704 64 -76.5394 65 -76.1516 66 -76.9802 67 -76.5066 68 -76.4628 69 -76.1359 70 -76.6711 71 -76.0807 72 -76.4193 73 -76.0652 74 -76.5935 75 -76.3004 76 -76.8230 77 -76.3153 78 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----------------------------------------------------------------------------------- 1.24038 1.25116 9.04017 0.030278 0.085828 0.025150 3.63426 1.19171 7.19257 -0.077062 -0.055440 -0.096141 2.93491 0.84729 14.24881 -0.030363 0.008408 -0.011523 0.97123 3.85722 3.50329 -0.011416 -0.027478 -0.042721 0.90298 3.70573 10.83359 -0.015842 0.527442 -0.534479 3.41744 3.59745 5.35298 -0.004498 0.010856 -0.098660 3.36003 3.36946 12.56524 -0.021211 -0.006810 0.022621 1.24822 6.13428 8.94548 -0.100858 -0.195266 0.208799 3.69168 6.06675 7.18110 -0.036825 0.005893 0.019587 3.27890 5.73909 14.51499 0.033574 0.028012 -0.013705 1.09875 8.71490 3.43082 -0.002007 -0.012063 -0.057732 0.85291 8.51974 10.85694 0.507469 -0.295664 0.032066 3.49687 8.47842 5.34982 -0.013659 -0.034997 -0.103136 3.37903 8.15289 12.63983 -0.006828 -0.036428 0.019370 6.08082 1.67149 9.05690 0.019260 -0.051042 -0.233948 8.46497 0.94761 7.21716 0.066435 -0.031224 -0.133287 7.93023 1.19344 14.45215 0.012536 -0.000356 -0.024300 5.80672 3.57953 3.47663 0.043448 -0.015482 -0.031268 5.83939 4.12208 10.79654 -0.271853 0.860074 -0.246893 8.24510 3.37049 5.37307 0.017047 0.062113 -0.102327 8.16600 3.44538 12.55417 -0.005624 -0.010592 0.002972 6.15272 6.59847 9.01979 -0.058185 -0.082355 0.094879 8.52731 5.87548 7.14392 0.063068 0.015239 0.004393 7.99938 6.39781 15.22924 0.006704 -0.102037 -0.118203 5.87792 8.45681 3.45466 0.041757 -0.007087 -0.021409 5.74215 8.99612 10.84903 0.353738 -0.643558 0.545128 8.34349 8.26946 5.30158 -0.000836 0.011005 -0.125478 8.19915 8.35231 12.75634 0.022581 -0.043556 -0.016300 9.41394 3.77096 15.24585 0.003382 -0.010956 0.054298 5.27770 2.07373 15.18675 0.015639 0.015113 -0.009133 5.59425 4.94604 16.27811 0.461892 -0.092464 0.026402 0.68906 0.15158 2.41805 -0.010490 -0.018811 0.026784 0.78567 0.28331 10.26951 -0.095012 -0.033646 0.026004 2.92915 2.34931 6.28508 0.005368 0.002830 0.044417 2.93021 1.81459 12.92726 -0.061965 -0.057937 -0.025163 1.49618 2.62137 2.51760 0.004411 0.040362 0.017213 1.51343 2.69829 9.71899 -0.026704 -0.158082 -0.056616 4.06631 4.77389 6.27283 0.021892 -0.066997 -0.000658 3.50494 4.24201 13.94404 -0.037783 0.017652 -0.051682 4.52441 3.01355 4.30959 0.028474 -0.022241 0.021319 4.36128 3.65678 11.25752 -0.482230 -0.651103 1.195232 2.16173 4.24702 4.55125 -0.035669 0.020260 0.028333 1.92885 3.96617 12.03173 -0.005939 -0.000487 -0.038465 2.59657 0.68791 8.34404 0.014908 -0.004098 -0.001747 1.45779 0.69468 14.91867 -0.013899 -0.028527 -0.042061 0.12807 1.41329 7.87155 -0.025613 0.025364 -0.006219 8.72455 2.25627 15.43200 0.008769 0.029929 0.002667 0.48642 5.07362 2.56712 -0.004437 -0.018730 0.030809 0.68239 5.13945 10.10047 -0.274878 0.149692 -0.448124 2.99592 7.23511 6.28094 -0.013872 0.044840 0.001367 3.77125 6.71164 13.28332 -0.017544 0.011168 -0.039985 1.60715 7.43449 2.49554 0.003288 0.004561 0.028305 1.39514 7.58721 9.65202 -0.053001 0.125769 -0.007103 4.10124 9.67208 6.28252 0.020335 -0.021109 0.033583 3.66041 9.19975 13.84888 -0.024357 0.032558 -0.009544 4.63566 7.89038 4.34491 0.009649 0.003318 0.040880 4.27747 8.48321 11.32740 0.173106 -0.092194 -0.016846 2.26703 9.11407 4.49902 -0.012638 0.024831 0.042139 1.82759 8.37550 12.16732 -0.010327 -0.063766 -0.019674 2.69151 5.62938 8.39388 0.061196 0.018223 -0.059666 0.27148 6.26216 7.65740 -0.010811 0.059815 -0.071381 9.01364 5.24193 15.91989 0.005321 0.010367 -0.014231 5.42859 9.62889 2.44543 0.011628 -0.014199 0.019843 5.59987 0.78541 10.34024 0.068975 -0.055269 0.248969 7.95691 1.90265 6.00586 -0.025712 0.019294 0.050371 7.65070 1.96118 13.02748 0.022963 0.007813 0.037560 6.33020 2.31104 2.53359 -0.014758 0.026601 0.014967 6.41125 3.16724 9.60722 0.080675 -0.050873 0.203519 8.55761 4.33848 6.64003 -0.012329 -0.084995 -0.024059 8.99346 4.17850 13.72339 0.064383 0.018565 0.005830 9.49345 3.21236 4.35201 0.046017 -0.033067 0.011357 9.21417 3.18482 11.40914 1.114636 -0.317538 -1.744635 6.97112 3.95283 4.55476 -0.038178 0.012948 0.023681 6.87346 4.24716 12.04941 0.010878 0.013199 0.004126 7.38561 0.95345 8.42688 -0.092774 0.027207 0.090744 6.50680 0.95092 15.24256 -0.004422 -0.083103 -0.056187 4.94423 1.81539 7.91366 0.080837 0.017355 0.097130 3.82214 1.43729 15.50135 0.030424 0.044898 -0.048553 5.39188 4.76836 2.47371 -0.006835 -0.005791 -0.001396 5.71996 5.64559 10.25988 -0.201230 0.059226 -0.330646 8.04192 6.78240 5.88734 -0.033077 0.036892 0.012906 8.20810 7.01018 13.70378 0.080920 -0.006388 0.041376 6.37031 7.17392 2.51569 0.011579 0.021200 0.020826 6.31022 8.09821 9.62411 -0.006433 0.127486 -0.040094 8.65981 9.20799 6.59356 0.012656 -0.018034 0.032118 8.64122 9.54172 13.90887 0.024463 0.050711 -0.002013 9.59077 8.13619 4.28109 0.057892 -0.027984 0.028712 9.11864 8.07752 11.38299 -0.655988 0.501173 1.600189 7.07350 8.86620 4.48648 -0.047680 0.039054 0.009098 6.74984 8.83496 12.16193 0.042419 -0.005585 0.030803 7.55532 6.06459 8.42570 -0.025634 -0.006805 0.006164 6.58170 5.60178 15.14991 -0.027828 -0.156291 -0.076986 5.06044 6.64361 7.82687 0.013590 0.022309 -0.035605 4.17974 5.69629 15.91864 -0.187764 0.074740 -0.047648 5.50415 3.31780 16.18421 0.148227 0.079040 -0.101930 5.26916 2.58161 13.61480 -0.041377 -0.130726 -0.047451 8.07475 7.57426 16.36270 -0.036916 -0.038892 -0.007638 1.19106 3.55994 15.76382 0.034173 -0.003457 -0.022492 1.78881 6.31134 14.83465 0.005280 -0.006269 0.093683 6.22239 5.15266 17.79939 -0.136514 0.271254 -0.311235 3.91980 6.45885 18.52817 0.035094 0.090587 0.886251 0.99677 1.09538 2.51430 0.003586 -0.015578 -0.015053 1.93781 2.90544 1.70088 0.007770 -0.015615 -0.007501 0.92650 5.96792 2.56807 0.010502 0.011067 -0.013216 2.03831 7.68318 1.66149 0.000750 -0.016484 0.001028 5.76374 0.82128 2.53251 0.003598 -0.014765 -0.029644 6.70644 2.57656 1.67841 0.000254 -0.011943 -0.000149 5.76637 5.69054 2.53888 0.013911 0.018171 -0.013290 6.75992 7.42664 1.66255 0.004043 -0.020080 0.001301 6.00296 2.19899 13.08405 0.002857 -0.025167 -0.058623 0.77572 0.13230 14.50234 -0.034079 -0.015038 0.002090 7.49306 8.34843 16.28058 0.002807 -0.024276 -0.006936 1.45676 2.61855 15.81076 0.014351 -0.010913 0.000112 1.23370 5.95052 15.55005 0.179981 -0.015924 0.100099 7.19762 5.21136 17.86292 -0.328396 0.087282 -0.034698 4.78507 6.03045 18.71663 -0.365691 0.258516 -0.114824 3.84998 6.45057 17.56145 -0.099803 0.035520 -0.147262 ----------------------------------------------------------------------------------- total drift: 0.030199 0.073324 0.005417 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.8144050289 eV energy without entropy= -846.8260008931 energy(sigma->0) = -846.81827032 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.632 0.989 0.505 2.125 4 0.627 0.982 0.503 2.113 5 0.624 0.995 0.529 2.148 6 0.619 0.975 0.509 2.103 7 0.605 0.926 0.472 2.002 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.620 0.961 0.487 2.069 11 0.627 0.983 0.505 2.115 12 0.619 0.978 0.513 2.110 13 0.619 0.975 0.508 2.102 14 0.621 0.979 0.510 2.110 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 2.049 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.129 20 0.617 0.981 0.519 2.118 21 0.637 1.033 0.558 2.228 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.945 0.469 2.033 25 0.629 0.982 0.500 2.112 26 0.616 0.966 0.502 2.083 27 0.617 0.981 0.518 2.116 28 0.602 0.902 0.441 1.944 29 0.624 0.958 0.475 2.057 30 0.630 0.983 0.499 2.112 31 0.622 0.961 0.482 2.065 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 4.228 35 1.236 2.980 0.006 4.221 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.236 3.002 0.006 4.244 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.004 0.006 4.248 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 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 1.234 2.985 0.006 4.224 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 2.998 0.005 4.236 58 1.234 2.992 0.005 4.231 59 1.232 2.989 0.005 4.226 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.947 0.006 4.194 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.991 0.007 4.241 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.998 0.007 4.246 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.998 0.006 4.242 75 1.232 3.005 0.005 4.242 76 1.241 2.956 0.007 4.204 77 1.231 3.005 0.005 4.241 78 1.245 2.970 0.008 4.223 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.230 2.975 0.005 4.209 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 2.960 0.006 4.204 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.240 2.986 0.006 4.232 93 1.231 3.007 0.005 4.242 94 1.236 2.974 0.006 4.216 95 1.234 2.996 0.005 4.236 96 1.245 2.984 0.010 4.240 97 1.243 2.956 0.011 4.209 98 1.245 2.959 0.011 4.215 99 1.241 2.966 0.010 4.217 100 1.240 2.956 0.010 4.206 101 1.247 2.944 0.015 4.206 102 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 0.154 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.149 0.006 0.000 0.156 115 0.149 0.006 0.000 0.155 116 0.152 0.006 0.000 0.158 117 0.157 0.006 0.000 0.164 -------------------------------------------------- tot 108.12 239.33 16.12 363.57 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): 1081.491 User time (sec): 905.322 System time (sec): 176.169 Elapsed time (sec): 1082.277 Maximum memory used (kb): 942680. Average memory used (kb): N/A Minor page faults: 302949 Major page faults: 0 Voluntary context switches: 22145