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 03:14:13 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 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.66 11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64 13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.346 0.836 0.539- 51 1.62 57 1.62 55 1.62 59 1.63 15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.814 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.599 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.839 0.355 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.823 0.654 0.649- 92 1.64 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 0.858 0.544- 82 1.64 90 1.64 88 1.67 86 1.72 29 0.967 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.68 30 0.542 0.212 0.647- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.577 0.509 0.692- 92 1.63 95 1.64 100 1.64 94 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 0.297 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 0.387 0.689 0.566- 14 1.62 10 1.64 52 0.165 0.763 0.107- 105 0.97 11 1.67 53 0.143 0.779 0.412- 12 1.62 8 1.62 54 0.421 0.993 0.268- 2 1.63 13 1.63 55 0.374 0.944 0.591- 3 1.62 14 1.62 56 0.476 0.810 0.185- 13 1.63 25 1.63 57 0.439 0.871 0.484- 14 1.62 26 1.62 58 0.233 0.935 0.192- 13 1.62 11 1.63 59 0.187 0.856 0.519- 14 1.63 12 1.64 60 0.276 0.578 0.358- 8 1.63 9 1.63 61 0.028 0.643 0.327- 23 1.62 8 1.62 62 0.926 0.537 0.680- 29 1.66 24 1.68 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- 17 1.64 21 1.64 67 0.650 0.237 0.108- 107 0.97 18 1.67 68 0.658 0.325 0.410- 15 1.63 19 1.63 69 0.878 0.445 0.283- 23 1.62 20 1.62 70 0.926 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 0.150 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 0.847 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- 31 1.63 24 1.64 93 0.519 0.682 0.334- 22 1.62 9 1.62 94 0.430 0.586 0.678- 31 1.64 10 1.66 95 0.571 0.341 0.689- 30 1.62 31 1.64 96 0.537 0.259 0.579- 110 0.98 30 1.65 97 0.826 0.773 0.698- 112 0.97 24 1.64 98 0.124 0.365 0.672- 113 0.98 29 1.62 99 0.186 0.649 0.635- 114 0.97 10 1.63 100 0.633 0.547 0.756- 115 0.97 31 1.64 101 0.398 0.651 0.797- 116 0.97 117 0.99 102 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 0.855 0.694- 97 0.97 113 0.151 0.268 0.675- 98 0.98 114 0.138 0.610 0.668- 99 0.97 115 0.732 0.545 0.760- 100 0.97 116 0.494 0.629 0.802- 101 0.97 117 0.392 0.658 0.755- 101 0.99 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 0.299346760 0.087272570 0.607652080 0.099671470 0.395842480 0.149536170 0.092667310 0.380296580 0.462427070 0.350710730 0.369184480 0.228489360 0.344405710 0.344922860 0.536076620 0.128097570 0.629523470 0.381833810 0.378854250 0.622593460 0.306521930 0.337615660 0.589567920 0.618903780 0.112758130 0.894357160 0.146443180 0.087529420 0.874328690 0.463423810 0.358862160 0.870088210 0.228354700 0.346377660 0.836397110 0.539299910 0.624037550 0.171534420 0.386589610 0.868708390 0.097247340 0.308061050 0.814126570 0.123234170 0.617045330 0.595908050 0.367344790 0.148398230 0.599261110 0.423024210 0.460845430 0.846143760 0.345892770 0.229347060 0.838763350 0.354884140 0.536031860 0.631416250 0.677160250 0.385005610 0.875105840 0.602964120 0.304935110 0.823028840 0.654003640 0.648693120 0.603214640 0.867870400 0.147460620 0.589281300 0.923216420 0.463085900 0.856241350 0.848644390 0.226295450 0.842231140 0.857717520 0.544392730 0.967453580 0.386990450 0.650874960 0.541794420 0.212221960 0.647213980 0.576733130 0.509138210 0.691605750 0.070714090 0.015555820 0.103213310 0.080628660 0.029074540 0.438349610 0.300600280 0.241095780 0.268275650 0.296817890 0.185576800 0.550901270 0.153543980 0.269015060 0.107462500 0.155313720 0.276908670 0.414850650 0.417300300 0.489915190 0.267753070 0.358786200 0.435373170 0.594615710 0.464312050 0.309261900 0.183952980 0.447571270 0.375272510 0.480522270 0.221845310 0.435845830 0.194267980 0.198143850 0.407551310 0.513283680 0.266469850 0.070596270 0.356161400 0.147881890 0.070426170 0.636219140 0.013143400 0.145037230 0.335993460 0.894845420 0.232430480 0.659144770 0.049918470 0.520674400 0.109576520 0.070029880 0.527430350 0.431134110 0.307453160 0.742494970 0.268099190 0.387167390 0.688676570 0.566237600 0.164932150 0.762956370 0.106521040 0.143175140 0.778628660 0.411992180 0.420884690 0.992586500 0.268166750 0.374121960 0.944341630 0.590856740 0.475729770 0.809741780 0.185460580 0.438970980 0.870580210 0.483504980 0.232650970 0.935321540 0.192038640 0.186931060 0.856257660 0.519274630 0.276213680 0.577709010 0.358288880 0.027860030 0.642646800 0.326852800 0.925622180 0.536973840 0.679929950 0.557103240 0.988154500 0.104382000 0.574680560 0.080601720 0.441368540 0.816568610 0.195257670 0.256357540 0.785349920 0.203240000 0.556657810 0.649630210 0.237167430 0.108145120 0.657947410 0.325034500 0.410079800 0.878215430 0.445231650 0.283426820 0.925759330 0.429338820 0.585648530 0.974254540 0.329665280 0.185763600 0.945593960 0.326838710 0.486993970 0.715403500 0.405654950 0.194417700 0.705602750 0.436302730 0.514348940 0.757940430 0.097847130 0.359697430 0.667342910 0.096219820 0.650042940 0.507396410 0.186302410 0.337791170 0.390976030 0.150085790 0.660832010 0.553335650 0.489347550 0.105589290 0.587004470 0.579372160 0.437938440 0.825293320 0.696036310 0.251298590 0.847289390 0.719988850 0.584525600 0.653746100 0.736215110 0.107381270 0.647579130 0.831070090 0.410800980 0.888703810 0.944959390 0.281443250 0.887540400 0.980321060 0.593599810 0.984242290 0.834967410 0.182736220 0.935789950 0.828946840 0.485877750 0.725910400 0.909884240 0.191503380 0.692951870 0.906416270 0.519202370 0.775356140 0.622372230 0.359647080 0.678925250 0.569347310 0.642256170 0.519321740 0.681792840 0.334086530 0.430258520 0.586449920 0.678335080 0.571127490 0.341368000 0.688729840 0.537297400 0.258951990 0.579392570 0.826033150 0.773120710 0.698052530 0.124078510 0.364947700 0.672263620 0.186422710 0.648779410 0.635282510 0.632837510 0.547063660 0.755617050 0.397954750 0.651347730 0.797308310 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 0.615485330 0.223926810 0.557166290 0.077186870 0.012718090 0.618796230 0.769686480 0.854874520 0.694440540 0.150652890 0.268213920 0.674637020 0.138433840 0.609567230 0.667882840 0.731787810 0.544552130 0.760157990 0.494455140 0.629378510 0.802081060 0.392294370 0.657834150 0.755289620 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 0.29934676 0.08727257 0.60765208 0.09967147 0.39584248 0.14953617 0.09266731 0.38029658 0.46242707 0.35071073 0.36918448 0.22848936 0.34440571 0.34492286 0.53607662 0.12809757 0.62952347 0.38183381 0.37885425 0.62259346 0.30652193 0.33761566 0.58956792 0.61890378 0.11275813 0.89435716 0.14644318 0.08752942 0.87432869 0.46342381 0.35886216 0.87008821 0.22835470 0.34637766 0.83639711 0.53929991 0.62403755 0.17153442 0.38658961 0.86870839 0.09724734 0.30806105 0.81412657 0.12323417 0.61704533 0.59590805 0.36734479 0.14839823 0.59926111 0.42302421 0.46084543 0.84614376 0.34589277 0.22934706 0.83876335 0.35488414 0.53603186 0.63141625 0.67716025 0.38500561 0.87510584 0.60296412 0.30493511 0.82302884 0.65400364 0.64869312 0.60321464 0.86787040 0.14746062 0.58928130 0.92321642 0.46308590 0.85624135 0.84864439 0.22629545 0.84223114 0.85771752 0.54439273 0.96745358 0.38699045 0.65087496 0.54179442 0.21222196 0.64721398 0.57673313 0.50913821 0.69160575 0.07071409 0.01555582 0.10321331 0.08062866 0.02907454 0.43834961 0.30060028 0.24109578 0.26827565 0.29681789 0.18557680 0.55090127 0.15354398 0.26901506 0.10746250 0.15531372 0.27690867 0.41485065 0.41730030 0.48991519 0.26775307 0.35878620 0.43537317 0.59461571 0.46431205 0.30926190 0.18395298 0.44757127 0.37527251 0.48052227 0.22184531 0.43584583 0.19426798 0.19814385 0.40755131 0.51328368 0.26646985 0.07059627 0.35616140 0.14788189 0.07042617 0.63621914 0.01314340 0.14503723 0.33599346 0.89484542 0.23243048 0.65914477 0.04991847 0.52067440 0.10957652 0.07002988 0.52743035 0.43113411 0.30745316 0.74249497 0.26809919 0.38716739 0.68867657 0.56623760 0.16493215 0.76295637 0.10652104 0.14317514 0.77862866 0.41199218 0.42088469 0.99258650 0.26816675 0.37412196 0.94434163 0.59085674 0.47572977 0.80974178 0.18546058 0.43897098 0.87058021 0.48350498 0.23265097 0.93532154 0.19203864 0.18693106 0.85625766 0.51927463 0.27621368 0.57770901 0.35828888 0.02786003 0.64264680 0.32685280 0.92562218 0.53697384 0.67992995 0.55710324 0.98815450 0.10438200 0.57468056 0.08060172 0.44136854 0.81656861 0.19525767 0.25635754 0.78534992 0.20324000 0.55665781 0.64963021 0.23716743 0.10814512 0.65794741 0.32503450 0.41007980 0.87821543 0.44523165 0.28342682 0.92575933 0.42933882 0.58564853 0.97425454 0.32966528 0.18576360 0.94559396 0.32683871 0.48699397 0.71540350 0.40565495 0.19441770 0.70560275 0.43630273 0.51434894 0.75794043 0.09784713 0.35969743 0.66734291 0.09621982 0.65004294 0.50739641 0.18630241 0.33779117 0.39097603 0.15008579 0.66083201 0.55333565 0.48934755 0.10558929 0.58700447 0.57937216 0.43793844 0.82529332 0.69603631 0.25129859 0.84728939 0.71998885 0.58452560 0.65374610 0.73621511 0.10738127 0.64757913 0.83107009 0.41080098 0.88870381 0.94495939 0.28144325 0.88754040 0.98032106 0.59359981 0.98424229 0.83496741 0.18273622 0.93578995 0.82894684 0.48587775 0.72591040 0.90988424 0.19150338 0.69295187 0.90641627 0.51920237 0.77535614 0.62237223 0.35964708 0.67892525 0.56934731 0.64225617 0.51932174 0.68179284 0.33408653 0.43025852 0.58644992 0.67833508 0.57112749 0.34136800 0.68872984 0.53729740 0.25895199 0.57939257 0.82603315 0.77312071 0.69805253 0.12407851 0.36494770 0.67226362 0.18642271 0.64877941 0.63528251 0.63283751 0.54706366 0.75561705 0.39795475 0.65134773 0.79730831 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 0.61548533 0.22392681 0.55716629 0.07718687 0.01271809 0.61879623 0.76968648 0.85487452 0.69444054 0.15065289 0.26821392 0.67463702 0.13843384 0.60956723 0.66788284 0.73178781 0.54455213 0.76015799 0.49445514 0.62937851 0.80208106 0.39229437 0.65783415 0.75528962 position of ions in cartesian coordinates (Angst): 1.24037651 1.25116104 9.04017195 3.63425533 1.19170656 7.19256530 2.91693062 0.85041185 14.23587848 0.97123070 3.85721579 3.50328554 0.90297992 3.70573157 10.83359342 3.41743758 3.59745171 5.35297561 3.35599945 3.36103872 12.55903151 1.24822371 6.13427814 8.94548031 3.69167705 6.06674990 7.18109769 3.28983503 5.74493847 14.49947971 1.09875130 8.71490236 3.43082396 0.85291468 8.51973854 10.85694473 3.49686772 8.47841795 5.34982084 3.37521476 8.15012109 12.63454572 6.08082158 1.67148628 9.05689767 8.46497254 0.94760920 7.21715570 7.93310982 1.20083319 14.45594054 5.80671873 3.57952518 3.47662625 5.83939202 4.12208327 10.79653926 8.24509556 3.37048984 5.37306953 8.17317849 3.45810462 12.55798289 6.15272199 6.59846617 9.01978823 8.52731134 5.87547533 7.14392218 8.01985639 6.37282075 15.19737483 5.87791648 8.45680690 3.45466022 5.74214556 8.99611623 10.84902828 8.34348971 8.26946250 5.30157739 8.20696974 8.35787398 12.75385867 9.42717727 3.77095878 15.24849028 5.27941820 2.06795869 15.16272201 5.61987217 4.96120564 16.20271820 0.68906072 0.15158089 2.41804840 0.78567146 0.28331162 10.26951439 2.92914532 2.34931443 6.28507608 2.89228850 1.80831972 12.90633867 1.49618168 2.62136883 2.51759706 1.51342659 2.69828669 9.71898828 4.06630766 4.77389038 6.27283324 3.49612754 4.24241549 13.93046658 4.52440520 3.01354692 4.30959155 4.36127768 3.65677542 11.25752197 2.16173169 4.24702124 4.55124807 1.93077708 3.97131038 12.02504580 2.59656749 0.68791265 8.34403531 1.44100846 0.68625514 14.90513842 0.12807350 1.41328918 7.87154726 8.71966012 2.26487697 15.44223275 0.48642155 5.07361797 2.56712365 0.68239356 5.13945011 10.10047197 2.99592198 7.23510859 6.28094203 3.77268294 6.71068487 13.26563330 1.60715165 7.43449102 2.49554084 1.39514438 7.58720682 9.65202096 4.10123510 9.67208048 6.28252481 3.64556410 9.20196703 13.84240263 4.63566311 7.89038302 4.34491112 4.27747370 8.48321215 11.32739995 2.26702550 9.11407239 4.49901981 1.82151607 8.34364864 12.16539986 2.69151449 5.62938146 8.39387723 0.27147705 6.26215607 7.65740281 9.01955872 5.23244493 15.92918129 5.42859224 9.62889366 2.44542809 5.59987127 0.78540895 10.34024092 7.95690584 1.90265322 6.00586241 7.65270093 1.98043560 13.04120104 6.33020465 2.31103533 2.53358926 6.41125011 3.16724018 9.60721833 8.55761218 4.33847967 6.64003284 9.02089515 4.18361485 13.72038635 9.49344800 3.21236398 4.35201018 9.21417014 3.18482098 11.40913889 6.97112063 3.95283164 4.55475566 6.87561899 4.25147342 12.05000237 7.38561409 0.95345375 8.42687629 6.50280286 0.93759672 15.22899798 4.94423299 1.81539030 7.91366344 3.80979555 1.46248397 15.48176086 5.39187964 4.76835912 2.47371210 5.71995940 5.64558773 10.25988163 8.04192220 6.78240054 5.88734295 8.25625895 7.01580175 13.69407871 6.37031120 7.17391562 2.51569403 6.31021827 8.09821290 9.62411390 8.65981431 9.20798668 6.59356240 8.64847767 9.55256211 13.90666640 9.59077183 8.13618963 4.28108569 9.11863673 8.07752327 11.38298845 7.07350323 8.86620320 4.48647991 6.75234477 8.83241019 12.16370698 7.55531834 6.06459417 8.42569670 6.61566489 5.54790238 15.04657203 5.06043722 6.64360761 7.82687232 4.19257670 5.71455568 15.89181719 5.56524902 3.32639903 16.13534230 5.23559780 2.52331106 13.57382372 8.04913134 7.53353560 16.35375130 1.20906071 3.55616717 15.74957697 1.81656254 6.32191418 14.88319535 6.16657121 5.33076336 17.70235445 3.87779843 6.34694071 18.67908395 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 5.99748601 2.18201449 13.05311355 0.75213356 0.12392914 14.49696006 7.50007136 8.33017088 16.26913075 1.46800997 2.61356226 15.80518022 1.34894364 5.93981815 15.64694545 7.13077459 5.30629021 17.80873814 4.81812911 6.13286560 18.79089841 3.82264188 6.41014646 17.69468352 -------------------------------------------------------------------------------------------------------- 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 426142. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12076. 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 1348 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) : 0.4236632E+04 (-0.2386760E+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 = 46309.14482787 -Hartree energ DENC = -76412.25574937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16522853 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01764131 eigenvalues EBANDS = -1933.49944296 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.63242179 eV energy without entropy = 4236.61478048 energy(sigma->0) = 4236.62654135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3372 total energy-change (2. order) :-0.4668014E+04 (-0.4567639E+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 = 46309.14482787 -Hartree energ DENC = -76412.25574937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16522853 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02489820 eigenvalues EBANDS = -6601.52065722 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.38153557 eV energy without entropy = -431.40643377 energy(sigma->0) = -431.38983497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5118611E+03 (-0.5096650E+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 = 46309.14482787 -Hartree energ DENC = -76412.25574937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16522853 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01202810 eigenvalues EBANDS = -7113.36886450 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.24261297 eV energy without entropy = -943.25464106 energy(sigma->0) = -943.24662233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1215892E+02 (-0.1211440E+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 = 46309.14482787 -Hartree energ DENC = -76412.25574937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16522853 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01196292 eigenvalues EBANDS = -7125.52772259 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.40153622 eV energy without entropy = -955.41349914 energy(sigma->0) = -955.40552386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.3935614E+00 (-0.3930603E+00) number of electron 559.9999688 magnetization augmentation part 51.8810377 magnetization Broyden mixing: rms(total) = 0.81253E+01 rms(broyden)= 0.81197E+01 rms(prec ) = 0.84366E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46309.14482787 -Hartree energ DENC = -76412.25574937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16522853 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01195014 eigenvalues EBANDS = -7125.92127122 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.79509764 eV energy without entropy = -955.80704778 energy(sigma->0) = -955.79908102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1079621E+03 (-0.4701702E+02) number of electron 559.9999736 magnetization augmentation part 42.2449587 magnetization Broyden mixing: rms(total) = 0.37644E+01 rms(broyden)= 0.37621E+01 rms(prec ) = 0.37971E+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 = 46309.14482787 -Hartree energ DENC = -77714.35087961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.06935699 PAW double counting = 45924.45929186 -45527.81972346 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5776.06461650 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.83297604 eV energy without entropy = -847.84457186 energy(sigma->0) = -847.83684131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4643231E+00 (-0.1443019E+01) number of electron 559.9999739 magnetization augmentation part 41.5649348 magnetization Broyden mixing: rms(total) = 0.14615E+01 rms(broyden)= 0.14613E+01 rms(prec ) = 0.14895E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2791 1.2791 1.2791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46309.14482787 -Hartree energ DENC = -77921.52420703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.24264997 PAW double counting = 65618.99920610 -65222.03561440 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5579.92428229 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.36865293 eV energy without entropy = -847.38024878 energy(sigma->0) = -847.37251821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3358927E+00 (-0.9641992E-01) number of electron 559.9999738 magnetization augmentation part 41.7780035 magnetization Broyden mixing: rms(total) = 0.59280E+00 rms(broyden)= 0.59278E+00 rms(prec ) = 0.61005E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5569 1.0864 1.0864 2.4980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46309.14482787 -Hartree energ DENC = -78017.09624983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.20597909 PAW double counting = 75670.36392710 -75273.45934587 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5487.92066547 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.03276027 eV energy without entropy = -847.04435613 energy(sigma->0) = -847.03662556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4728489E-01 (-0.4063366E-01) number of electron 559.9999739 magnetization augmentation part 41.7033971 magnetization Broyden mixing: rms(total) = 0.85391E-01 rms(broyden)= 0.85345E-01 rms(prec ) = 0.95991E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4990 2.5215 1.0372 1.0372 1.4002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46309.14482787 -Hartree energ DENC = -78139.61258202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.10396379 PAW double counting = 83504.28983867 -83107.95841751 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5370.68187303 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98547539 eV energy without entropy = -846.99707125 energy(sigma->0) = -846.98934067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.6767443E-02 (-0.7422164E-02) number of electron 559.9999739 magnetization augmentation part 41.6598261 magnetization Broyden mixing: rms(total) = 0.59897E-01 rms(broyden)= 0.59867E-01 rms(prec ) = 0.68018E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3811 2.5538 1.6546 1.0265 1.0265 0.6442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46309.14482787 -Hartree energ DENC = -78162.38908047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66371664 PAW double counting = 83084.53581024 -82688.16881989 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5348.50746408 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.99224283 eV energy without entropy = -847.00383869 energy(sigma->0) = -846.99610812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.7117971E-04 (-0.6767431E-03) number of electron 559.9999739 magnetization augmentation part 41.6734744 magnetization Broyden mixing: rms(total) = 0.34173E-01 rms(broyden)= 0.34170E-01 rms(prec ) = 0.42895E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4705 2.5057 2.2354 1.0349 1.0349 1.0060 1.0060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46309.14482787 -Hartree energ DENC = -78172.61424880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76401566 PAW double counting = 82873.86256823 -82477.41510561 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5338.46313821 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.99231401 eV energy without entropy = -847.00390987 energy(sigma->0) = -846.99617930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.1530302E-02 (-0.6945320E-03) number of electron 559.9999739 magnetization augmentation part 41.6736360 magnetization Broyden mixing: rms(total) = 0.11883E-01 rms(broyden)= 0.11871E-01 rms(prec ) = 0.20915E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5002 2.9468 2.5232 1.1454 1.1454 0.9006 0.9201 0.9201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46309.14482787 -Hartree energ DENC = -78189.10254818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90603366 PAW double counting = 82551.76456277 -82155.25182028 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5322.18366701 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.99384431 eV energy without entropy = -847.00544017 energy(sigma->0) = -846.99770960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) :-0.3817434E-02 (-0.4550377E-03) number of electron 559.9999739 magnetization augmentation part 41.6788783 magnetization Broyden mixing: rms(total) = 0.13520E-01 rms(broyden)= 0.13514E-01 rms(prec ) = 0.17583E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5024 3.1253 2.5424 1.1337 1.1337 1.1472 1.1472 0.8949 0.8949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46309.14482787 -Hartree energ DENC = -78201.47092815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97457378 PAW double counting = 82448.08243582 -82051.51956548 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5309.93777244 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.99766174 eV energy without entropy = -847.00925761 energy(sigma->0) = -847.00152703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.4427555E-02 (-0.3006727E-03) number of electron 559.9999739 magnetization augmentation part 41.6787709 magnetization Broyden mixing: rms(total) = 0.94003E-02 rms(broyden)= 0.93920E-02 rms(prec ) = 0.12192E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5799 3.4501 2.4812 2.0503 1.1332 1.1332 0.8998 1.0421 1.0145 1.0145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46309.14482787 -Hartree energ DENC = -78208.61063428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99833502 PAW double counting = 82498.26821223 -82101.70378046 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5302.82781653 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.00208930 eV energy without entropy = -847.01368516 energy(sigma->0) = -847.00595459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.4611369E-02 (-0.1098184E-03) number of electron 559.9999739 magnetization augmentation part 41.6762801 magnetization Broyden mixing: rms(total) = 0.33684E-02 rms(broyden)= 0.33622E-02 rms(prec ) = 0.53884E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7042 4.7821 2.7530 2.4957 1.0895 1.0895 1.0718 1.0718 0.9073 0.9073 0.8736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46309.14482787 -Hartree energ DENC = -78216.32813094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03319827 PAW double counting = 82587.64380077 -82191.08782280 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5295.14134069 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.00670067 eV energy without entropy = -847.01829653 energy(sigma->0) = -847.01056596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2477824E-02 (-0.4347786E-04) number of electron 559.9999739 magnetization augmentation part 41.6751644 magnetization Broyden mixing: rms(total) = 0.36990E-02 rms(broyden)= 0.36976E-02 rms(prec ) = 0.43869E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7179 5.3199 2.8303 2.4710 1.0471 1.0471 1.2520 1.0126 1.0126 1.0994 0.8627 0.9423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46309.14482787 -Hartree energ DENC = -78220.76272126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03805042 PAW double counting = 82613.49837464 -82216.94647493 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5290.71000209 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.00917849 eV energy without entropy = -847.02077436 energy(sigma->0) = -847.01304378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1101992E-02 (-0.2164887E-04) number of electron 559.9999739 magnetization augmentation part 41.6752534 magnetization Broyden mixing: rms(total) = 0.25542E-02 rms(broyden)= 0.25524E-02 rms(prec ) = 0.30317E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7050 5.5964 2.8226 2.4545 1.4301 1.0122 1.0122 1.1735 1.1735 1.0486 1.0486 0.8439 0.8439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46309.14482787 -Hartree energ DENC = -78221.90295246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03236074 PAW double counting = 82596.86730124 -82200.31607237 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5289.56451237 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.01028048 eV energy without entropy = -847.02187635 energy(sigma->0) = -847.01414577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2445 total energy-change (2. order) :-0.7038932E-03 (-0.3142998E-05) number of electron 559.9999739 magnetization augmentation part 41.6755419 magnetization Broyden mixing: rms(total) = 0.13943E-02 rms(broyden)= 0.13940E-02 rms(prec ) = 0.17776E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8480 6.7229 3.1616 2.4932 2.4932 0.9711 0.9711 1.1742 1.1742 0.8727 1.0160 1.0160 0.9792 0.9792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46309.14482787 -Hartree energ DENC = -78222.58785255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02926705 PAW double counting = 82585.93022046 -82189.37929269 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5288.87692137 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.01098438 eV energy without entropy = -847.02258024 energy(sigma->0) = -847.01484966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2706 total energy-change (2. order) :-0.5677878E-03 (-0.4105056E-05) number of electron 559.9999739 magnetization augmentation part 41.6758716 magnetization Broyden mixing: rms(total) = 0.69294E-03 rms(broyden)= 0.69213E-03 rms(prec ) = 0.85991E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8535 7.0441 3.4481 2.6161 2.4905 0.9896 0.9896 1.2002 1.2002 1.0203 1.0203 1.0977 1.0977 0.8672 0.8672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46309.14482787 -Hartree energ DENC = -78223.33311554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02693832 PAW double counting = 82579.92211785 -82183.37190072 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5288.12918681 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.01155216 eV energy without entropy = -847.02314803 energy(sigma->0) = -847.01541745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2652 total energy-change (2. order) :-0.1155592E-03 (-0.3072266E-05) number of electron 559.9999739 magnetization augmentation part 41.6755822 magnetization Broyden mixing: rms(total) = 0.66231E-03 rms(broyden)= 0.66123E-03 rms(prec ) = 0.74070E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8225 7.3304 3.6145 2.8235 2.4823 1.2247 1.2247 0.9813 0.9813 1.2312 0.9128 0.9128 1.0390 0.9974 0.7911 0.7911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46309.14482787 -Hartree energ DENC = -78223.52626984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02965126 PAW double counting = 82581.14412361 -82184.59396654 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5287.93880094 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.01166772 eV energy without entropy = -847.02326359 energy(sigma->0) = -847.01553301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3825743E-04 (-0.3605560E-06) number of electron 559.9999739 magnetization augmentation part 41.6757393 magnetization Broyden mixing: rms(total) = 0.59015E-03 rms(broyden)= 0.59011E-03 rms(prec ) = 0.63696E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8252 7.3699 3.8001 2.8247 2.4525 1.7741 0.9712 0.9712 1.1858 1.1858 1.0501 1.0501 0.8585 0.8797 0.8797 0.9749 0.9749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46309.14482787 -Hartree energ DENC = -78223.58910429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02946298 PAW double counting = 82580.41666841 -82183.86534985 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5287.87697797 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.01170598 eV energy without entropy = -847.02330185 energy(sigma->0) = -847.01557127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.1907108E-04 (-0.1945712E-06) number of electron 559.9999739 magnetization augmentation part 41.6757812 magnetization Broyden mixing: rms(total) = 0.28471E-03 rms(broyden)= 0.28462E-03 rms(prec ) = 0.31928E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9017 7.7639 4.6809 2.9537 2.4971 2.2739 0.9917 0.9917 1.1758 1.1758 0.9942 0.9942 1.0242 1.0242 1.0811 0.9996 0.8538 0.8538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46309.14482787 -Hartree energ DENC = -78223.63483835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03000113 PAW double counting = 82582.89404381 -82186.34220924 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5287.83231712 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.01172505 eV energy without entropy = -847.02332092 energy(sigma->0) = -847.01559034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.8556992E-05 (-0.1656435E-06) number of electron 559.9999739 magnetization augmentation part 41.6757812 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46309.14482787 -Hartree energ DENC = -78223.70329567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03088133 PAW double counting = 82583.52777549 -82186.97570991 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5287.76497957 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.01173361 eV energy without entropy = -847.02332947 energy(sigma->0) = -847.01559890 -------------------------------------------------------------------------------------------------------- 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 -90.3448 2 -90.3171 3 -90.2738 4 -89.9501 5 -90.0845 6 -90.2262 7 -90.4429 8 -90.1900 9 -90.2531 10 -90.2447 11 -89.9228 12 -90.4794 13 -90.2136 14 -90.3886 15 -90.4840 16 -90.2996 17 -91.2475 18 -89.9646 19 -90.4329 20 -90.1981 21 -90.5208 22 -90.2650 23 -90.1834 24 -90.7257 25 -89.9442 26 -90.6277 27 -90.1919 28 -91.2297 29 -90.8267 30 -90.7077 31 -90.5405 32 -75.4346 33 -76.3845 34 -76.1627 35 -76.0245 36 -76.4465 37 -76.1484 38 -76.1521 39 -75.9854 40 -76.0618 41 -76.2740 42 -76.0705 43 -75.7261 44 -76.2200 45 -76.3480 46 -76.2233 47 -76.8108 48 -75.4616 49 -75.9919 50 -76.1109 51 -76.2422 52 -76.4139 53 -76.2006 54 -76.1706 55 -76.2364 56 -76.0498 57 -76.3758 58 -76.0508 59 -76.3897 60 -76.1322 61 -76.0817 62 -76.5570 63 -75.4646 64 -76.5481 65 -76.1450 66 -76.9942 67 -76.5003 68 -76.4598 69 -76.1267 70 -76.6598 71 -76.0728 72 -76.4039 73 -76.0576 74 -76.5912 75 -76.2972 76 -76.8411 77 -76.3116 78 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----------------------------------------------------------------------------------- 1.24038 1.25116 9.04017 0.040941 0.112635 0.016965 3.63426 1.19171 7.19257 -0.080414 -0.055434 -0.099712 2.91693 0.85041 14.23588 -0.004589 0.019799 -0.008398 0.97123 3.85722 3.50329 -0.010797 -0.026856 -0.042995 0.90298 3.70573 10.83359 -0.040111 0.541300 -0.594578 3.41744 3.59745 5.35298 -0.004861 0.013324 -0.098013 3.35600 3.36104 12.55903 -0.049075 -0.062696 -0.038873 1.24822 6.13428 8.94548 -0.105493 -0.191755 0.230617 3.69168 6.06675 7.18110 -0.044035 0.003761 0.025577 3.28984 5.74494 14.49948 0.007607 -0.034382 0.032519 1.09875 8.71490 3.43082 -0.001444 -0.013395 -0.057242 0.85291 8.51974 10.85694 0.458267 -0.385275 -0.042680 3.49687 8.47842 5.34982 -0.015309 -0.037712 -0.102144 3.37521 8.15012 12.63455 -0.008719 0.077281 -0.015777 6.08082 1.67149 9.05690 0.023809 -0.041353 -0.247269 8.46497 0.94761 7.21716 0.067940 -0.032148 -0.138024 7.93311 1.20083 14.45594 0.025183 -0.018276 0.003979 5.80672 3.57953 3.47663 0.042623 -0.014139 -0.030408 5.83939 4.12208 10.79654 -0.260505 0.869875 -0.212744 8.24510 3.37049 5.37307 0.018109 0.064828 -0.101421 8.17318 3.45810 12.55798 0.012667 0.014072 0.020189 6.15272 6.59847 9.01979 -0.058394 -0.093743 0.090519 8.52731 5.87548 7.14392 0.071943 0.016349 0.007902 8.01986 6.37282 15.19737 -0.063261 0.002716 0.005257 5.87792 8.45681 3.45466 0.041249 -0.007769 -0.019322 5.74215 8.99612 10.84903 0.380115 -0.662874 0.576946 8.34349 8.26946 5.30158 -0.000137 0.008385 -0.124733 8.20697 8.35787 12.75386 0.024149 0.013812 -0.004182 9.42718 3.77096 15.24849 -0.012675 -0.007459 -0.005201 5.27942 2.06796 15.16272 -0.007893 0.024998 -0.004358 5.61987 4.96121 16.20272 -0.143600 0.040915 -0.184766 0.68906 0.15158 2.41805 -0.010977 -0.018676 0.026115 0.78567 0.28331 10.26951 -0.075819 -0.058812 0.071780 2.92915 2.34931 6.28508 0.006086 0.001174 0.045254 2.89229 1.80832 12.90634 -0.018213 -0.003746 0.044385 1.49618 2.62137 2.51760 0.004049 0.039850 0.017302 1.51343 2.69829 9.71899 -0.031184 -0.182133 -0.073476 4.06631 4.77389 6.27283 0.022949 -0.068359 -0.002389 3.49613 4.24242 13.93047 0.086633 0.014320 0.053159 4.52441 3.01355 4.30959 0.028998 -0.022790 0.020831 4.36128 3.65678 11.25752 -0.442822 -0.652856 1.124781 2.16173 4.24702 4.55125 -0.035694 0.019694 0.028068 1.93078 3.97131 12.02505 0.005008 0.027000 -0.020057 2.59657 0.68791 8.34404 0.014513 -0.006378 0.000146 1.44101 0.68626 14.90514 0.019594 -0.004017 0.015981 0.12807 1.41329 7.87155 -0.026497 0.020973 -0.002918 8.71966 2.26488 15.44223 0.026996 0.000092 -0.018596 0.48642 5.07362 2.56712 -0.004968 -0.018816 0.031195 0.68239 5.13945 10.10047 -0.293213 0.164025 -0.477239 2.99592 7.23511 6.28094 -0.012686 0.046992 -0.001006 3.77268 6.71068 13.26563 -0.005131 -0.061959 -0.020346 1.60715 7.43449 2.49554 0.002891 0.005337 0.028557 1.39514 7.58721 9.65202 -0.060741 0.130793 -0.049669 4.10124 9.67208 6.28252 0.020974 -0.019723 0.034586 3.64556 9.20197 13.84240 0.002303 0.023556 0.009781 4.63566 7.89038 4.34491 0.010600 0.003911 0.039788 4.27747 8.48321 11.32740 0.192932 -0.043695 -0.064047 2.26703 9.11407 4.49902 -0.012611 0.025374 0.041823 1.82152 8.34365 12.16540 0.003759 0.051704 -0.003076 2.69151 5.62938 8.39388 0.068028 0.018121 -0.066831 0.27148 6.26216 7.65740 -0.017572 0.059210 -0.080485 9.01956 5.23244 15.92918 -0.034508 -0.041621 -0.028662 5.42859 9.62889 2.44543 0.011862 -0.013910 0.018563 5.59987 0.78541 10.34024 0.074558 -0.062904 0.266195 7.95691 1.90265 6.00586 -0.025940 0.017867 0.051922 7.65270 1.98044 13.04120 -0.015419 -0.014755 0.004165 6.33020 2.31104 2.53359 -0.014441 0.025648 0.014089 6.41125 3.16724 9.60722 0.084931 -0.052490 0.210843 8.55761 4.33848 6.64003 -0.013955 -0.087275 -0.025889 9.02090 4.18361 13.72039 0.017856 -0.007105 0.016703 9.49345 3.21236 4.35201 0.045491 -0.033666 0.011321 9.21417 3.18482 11.40914 1.091846 -0.325553 -1.754984 6.97112 3.95283 4.55476 -0.038565 0.012392 0.022922 6.87562 4.25147 12.05000 0.004731 0.002137 0.010250 7.38561 0.95345 8.42688 -0.096064 0.026704 0.094929 6.50280 0.93760 15.22900 -0.013452 -0.005701 -0.033672 4.94423 1.81539 7.91366 0.083830 0.015987 0.101816 3.80980 1.46248 15.48176 0.006659 0.005607 -0.023797 5.39188 4.76836 2.47371 -0.006102 -0.005840 -0.001415 5.71996 5.64559 10.25988 -0.202005 0.061640 -0.334473 8.04192 6.78240 5.88734 -0.034366 0.038347 0.011162 8.25626 7.01580 13.69408 0.023649 -0.028111 0.023856 6.37031 7.17392 2.51569 0.011965 0.021391 0.019855 6.31022 8.09821 9.62411 -0.008624 0.138679 -0.029079 8.65981 9.20799 6.59356 0.011948 -0.016421 0.033050 8.64848 9.55256 13.90667 -0.015266 0.017077 -0.028975 9.59077 8.13619 4.28109 0.057636 -0.027417 0.028360 9.11864 8.07752 11.38299 -0.597213 0.568637 1.457493 7.07350 8.86620 4.48648 -0.048266 0.039525 0.008316 6.75234 8.83241 12.16371 0.023440 0.005426 0.026567 7.55532 6.06459 8.42570 -0.029438 -0.005069 0.007589 6.61566 5.54790 15.04657 0.012791 0.018507 -0.025295 5.06044 6.64361 7.82687 0.016835 0.024749 -0.034135 4.19258 5.71456 15.89182 0.140493 -0.032117 0.042323 5.56525 3.32640 16.13534 0.056700 0.075867 -0.019549 5.23560 2.52331 13.57382 0.008024 -0.058952 -0.031548 8.04913 7.53354 16.35375 -0.041786 -0.074952 -0.057525 1.20906 3.55617 15.74958 0.010860 -0.028723 0.009965 1.81656 6.32191 14.88320 -0.067426 -0.038785 -0.003089 6.16657 5.33076 17.70235 -0.013536 0.006413 -0.046599 3.87780 6.34694 18.67908 -0.436730 0.287544 -0.392844 0.99677 1.09538 2.51430 0.003789 -0.014997 -0.014975 1.93781 2.90544 1.70088 0.007973 -0.015100 -0.008095 0.92650 5.96792 2.56807 0.010694 0.010776 -0.013481 2.03831 7.68318 1.66149 0.000941 -0.017239 0.000500 5.76374 0.82128 2.53251 0.003486 -0.014509 -0.029328 6.70644 2.57656 1.67841 -0.000016 -0.011551 0.000440 5.76637 5.69054 2.53888 0.013409 0.017431 -0.013255 6.75992 7.42664 1.66255 0.003846 -0.020328 0.002203 5.99749 2.18201 13.05311 -0.005821 0.002844 -0.047476 0.75213 0.12393 14.49696 0.024925 0.007075 -0.002296 7.50007 8.33017 16.26913 -0.016986 -0.050383 -0.057068 1.46801 2.61356 15.80518 0.030150 -0.004279 0.009976 1.34894 5.93982 15.64695 0.047277 0.016393 0.084639 7.13077 5.30629 17.80874 0.135510 0.064561 0.101323 4.81813 6.13287 18.79090 0.167084 -0.079955 0.171562 3.82264 6.41015 17.69468 -0.240739 0.031532 0.603579 ----------------------------------------------------------------------------------- total drift: 0.033885 0.075835 0.010691 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.0117336091 eV energy without entropy= -847.0233294733 energy(sigma->0) = -847.01559890 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.501 2.117 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.530 2.152 6 0.619 0.975 0.509 2.103 7 0.604 0.925 0.473 2.002 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.623 0.970 0.493 2.086 11 0.627 0.983 0.505 2.115 12 0.619 0.979 0.514 2.112 13 0.619 0.975 0.508 2.102 14 0.622 0.983 0.514 2.120 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.952 0.477 2.049 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 2.225 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.943 0.466 2.028 25 0.629 0.982 0.500 2.112 26 0.615 0.964 0.500 2.080 27 0.617 0.981 0.518 2.116 28 0.602 0.904 0.443 1.949 29 0.625 0.959 0.475 2.059 30 0.628 0.978 0.494 2.100 31 0.626 0.971 0.491 2.087 32 1.239 2.972 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 35 1.237 2.977 0.006 4.219 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.235 3.003 0.006 4.244 40 1.235 2.990 0.006 4.230 41 1.234 2.979 0.005 4.218 42 1.234 2.991 0.005 4.230 43 1.238 3.006 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.238 2.973 0.010 4.221 46 1.230 3.004 0.005 4.240 47 1.236 2.959 0.006 4.201 48 1.239 2.971 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.235 2.989 0.006 4.229 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.990 0.007 4.238 56 1.235 2.991 0.006 4.231 57 1.233 2.999 0.005 4.237 58 1.234 2.992 0.005 4.231 59 1.233 2.990 0.005 4.228 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.242 2.947 0.006 4.195 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.994 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 2.996 0.007 4.244 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.237 2.997 0.006 4.241 75 1.232 3.005 0.005 4.242 76 1.241 2.954 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.244 2.968 0.008 4.220 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.230 2.978 0.005 4.213 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 4.188 87 1.229 3.009 0.004 4.242 88 1.239 2.962 0.006 4.207 89 1.233 2.995 0.005 4.233 90 1.229 2.978 0.004 4.212 91 1.231 3.008 0.005 4.244 92 1.241 2.980 0.007 4.229 93 1.231 3.007 0.005 4.242 94 1.237 2.971 0.006 4.215 95 1.233 2.992 0.005 4.231 96 1.244 2.986 0.010 4.240 97 1.243 2.956 0.010 4.209 98 1.245 2.959 0.011 4.216 99 1.242 2.964 0.010 4.217 100 1.242 2.967 0.011 4.220 101 1.250 2.934 0.015 4.199 102 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 0.146 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 0.152 0.006 0.000 0.158 116 0.157 0.006 0.000 0.163 117 0.153 0.006 0.000 0.158 -------------------------------------------------- tot 108.14 239.34 16.13 363.60 total amount of memory used by VASP MPI-rank0 426142. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12076. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1047.695 User time (sec): 858.685 System time (sec): 189.010 Elapsed time (sec): 1048.558 Maximum memory used (kb): 942772. Average memory used (kb): N/A Minor page faults: 297083 Major page faults: 0 Voluntary context switches: 22592