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 2025.06.30 20:32:24 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 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.65 4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.093 0.380 0.462- 43 1.59 37 1.62 49 1.63 72 1.63 6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.345 0.346 0.536- 39 1.63 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 0.326 0.591 0.617- 39 1.62 99 1.64 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 1.63 13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.345 0.839 0.539- 51 1.61 57 1.62 55 1.63 59 1.63 15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.814 0.121 0.617- 66 1.64 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 0.353 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 0.817 0.656 0.651- 92 1.62 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 1.66 27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.841 0.855 0.545- 90 1.64 82 1.65 88 1.68 86 1.72 29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.68 30 0.544 0.217 0.649- 95 1.61 78 1.62 96 1.65 76 1.67 31 0.580 0.506 0.699- 100 1.58 92 1.59 95 1.61 94 1.94 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 0.300 0.187 0.552- 3 1.64 7 1.66 36 0.154 0.269 0.107- 103 0.97 4 1.67 37 0.155 0.277 0.415- 1 1.62 5 1.62 38 0.417 0.490 0.268- 9 1.62 6 1.63 39 0.358 0.437 0.595- 10 1.62 7 1.63 40 0.464 0.309 0.184- 6 1.63 18 1.63 41 0.448 0.375 0.481- 19 1.62 7 1.67 42 0.222 0.436 0.194- 6 1.63 4 1.63 43 0.198 0.407 0.513- 5 1.59 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.152 0.070 0.638- 111 0.98 3 1.63 46 0.013 0.145 0.336- 16 1.62 1 1.62 47 0.897 0.229 0.658- 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 0.378 0.688 0.563- 14 1.61 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 0.945 0.591- 3 1.62 14 1.63 56 0.476 0.810 0.185- 13 1.63 25 1.63 57 0.439 0.871 0.484- 14 1.62 26 1.62 58 0.233 0.935 0.192- 13 1.62 11 1.63 59 0.186 0.864 0.519- 12 1.63 14 1.63 60 0.276 0.578 0.358- 8 1.63 9 1.63 61 0.028 0.643 0.327- 23 1.62 8 1.62 62 0.921 0.537 0.679- 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 0.200 0.556- 21 1.64 17 1.64 67 0.650 0.237 0.108- 107 0.97 18 1.67 68 0.658 0.325 0.410- 15 1.63 19 1.63 69 0.878 0.445 0.283- 23 1.62 20 1.62 70 0.923 0.427 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 0.435 0.514- 21 1.60 19 1.63 75 0.758 0.098 0.360- 15 1.62 16 1.62 76 0.668 0.099 0.651- 17 1.65 30 1.67 77 0.507 0.186 0.338- 15 1.62 2 1.62 78 0.394 0.152 0.662- 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 0.838 0.717 0.585- 28 1.65 24 1.65 83 0.654 0.736 0.107- 109 0.97 25 1.66 84 0.648 0.831 0.411- 26 1.62 22 1.62 85 0.889 0.945 0.281- 16 1.62 27 1.63 86 0.887 0.978 0.594- 17 1.66 28 1.72 87 0.984 0.835 0.183- 27 1.62 11 1.62 88 0.936 0.829 0.486- 12 1.63 28 1.68 89 0.726 0.910 0.192- 27 1.62 25 1.63 90 0.693 0.906 0.519- 28 1.64 26 1.66 91 0.775 0.622 0.360- 22 1.61 23 1.62 92 0.669 0.579 0.651- 31 1.59 24 1.62 93 0.519 0.682 0.334- 22 1.62 9 1.62 94 0.410 0.597 0.678- 10 1.66 31 1.94 95 0.570 0.342 0.692- 31 1.61 30 1.61 96 0.540 0.265 0.582- 110 0.98 30 1.65 97 0.828 0.778 0.698- 112 0.97 24 1.64 98 0.121 0.367 0.674- 113 0.98 29 1.62 99 0.168 0.644 0.628- 114 0.97 10 1.64 100 0.649 0.518 0.760- 115 0.94 31 1.58 101 0.394 0.671 0.790- 116 1.05 117 1.21 102 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 0.226 0.559- 96 0.98 111 0.082 0.013 0.619- 45 0.98 112 0.767 0.856 0.694- 97 0.97 113 0.149 0.270 0.676- 98 0.98 114 0.125 0.611 0.663- 99 0.97 115 0.741 0.529 0.771- 100 0.94 116 0.481 0.621 0.806- 101 1.05 117 0.342 0.699 0.745- 101 1.21 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 0.303171170 0.088171140 0.608811990 0.099671470 0.395842480 0.149536170 0.092667310 0.380296580 0.462427070 0.350710730 0.369184480 0.228489360 0.344508660 0.346016860 0.536396230 0.128097570 0.629523470 0.381833810 0.378854250 0.622593460 0.306521930 0.325844370 0.591152410 0.616593320 0.112758130 0.894357160 0.146443180 0.087529420 0.874328690 0.463423810 0.358862160 0.870088210 0.228354700 0.345116230 0.839157270 0.539060130 0.624037550 0.171534420 0.386589610 0.868708390 0.097247340 0.308061050 0.814114310 0.121076400 0.616685700 0.595908050 0.367344790 0.148398230 0.599261110 0.423024210 0.460845430 0.846143760 0.345892770 0.229347060 0.837924260 0.352674670 0.535945750 0.631416250 0.677160250 0.385005610 0.875105840 0.602964120 0.304935110 0.816704840 0.655575140 0.650595120 0.603214640 0.867870400 0.147460620 0.589281300 0.923216420 0.463085900 0.856241350 0.848644390 0.226295450 0.840715160 0.855146060 0.544642950 0.964922650 0.386304250 0.651092320 0.543879640 0.216714170 0.649206580 0.579715800 0.506220550 0.699424740 0.070714090 0.015555820 0.103213310 0.080628660 0.029074540 0.438349610 0.300600280 0.241095780 0.268275650 0.299868110 0.186531490 0.552188730 0.153543980 0.269015060 0.107462500 0.155313720 0.276908670 0.414850650 0.417300300 0.489915190 0.267753070 0.358454970 0.436668440 0.594611050 0.464312050 0.309261900 0.183952980 0.447571270 0.375272510 0.480522270 0.221845310 0.435845830 0.194267980 0.197885600 0.406967870 0.513333260 0.266469850 0.070596270 0.356161400 0.152064240 0.069584440 0.637665480 0.013143400 0.145037230 0.335993460 0.897297470 0.229224880 0.658390530 0.049918470 0.520674400 0.109576520 0.070029880 0.527430350 0.431134110 0.307453160 0.742494970 0.268099190 0.378290570 0.688065620 0.563499420 0.164932150 0.762956370 0.106521040 0.143175140 0.778628660 0.411992180 0.420884690 0.992586500 0.268166750 0.376444940 0.944652830 0.591336750 0.475729770 0.809741780 0.185460580 0.438970980 0.870580210 0.483504980 0.232650970 0.935321540 0.192038640 0.186201360 0.863503100 0.519469430 0.276213680 0.577709010 0.358288880 0.027860030 0.642646800 0.326852800 0.920517670 0.536676210 0.678987030 0.557103240 0.988154500 0.104382000 0.574680560 0.080601720 0.441368540 0.816568610 0.195257670 0.256357540 0.784711270 0.200429540 0.556121240 0.649630210 0.237167430 0.108145120 0.657947410 0.325034500 0.410079800 0.878215430 0.445231650 0.283426820 0.923035830 0.427343630 0.585917340 0.974254540 0.329665280 0.185763600 0.945593960 0.326838710 0.486993970 0.715403500 0.405654950 0.194417700 0.705309080 0.435266320 0.514426360 0.757940430 0.097847130 0.359697430 0.667749640 0.098609460 0.650720870 0.507396410 0.186302410 0.337791170 0.394047370 0.151730770 0.661976530 0.553335650 0.489347550 0.105589290 0.587004470 0.579372160 0.437938440 0.825293320 0.696036310 0.251298590 0.837640590 0.717418460 0.585412830 0.653746100 0.736215110 0.107381270 0.647579130 0.831070090 0.410800980 0.888703810 0.944959390 0.281443250 0.886695600 0.977702530 0.593630640 0.984242290 0.834967410 0.182736220 0.935789950 0.828946840 0.485877750 0.725910400 0.909884240 0.191503380 0.692629910 0.906081760 0.519120060 0.775356140 0.622372230 0.359647080 0.669192870 0.578634740 0.651199510 0.519321740 0.681792840 0.334086530 0.410467740 0.597187170 0.677871310 0.570113670 0.342428880 0.692293800 0.540449430 0.265400590 0.581891460 0.827962570 0.777644260 0.698345080 0.120788180 0.366691310 0.673844220 0.168271680 0.643978140 0.628018740 0.649231460 0.518027610 0.759951960 0.394099980 0.671093360 0.790145060 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 0.614738790 0.225675950 0.558844510 0.081970560 0.012829640 0.619418500 0.766985540 0.855985380 0.694387080 0.149409230 0.270476580 0.675702830 0.124613490 0.611097730 0.662790000 0.741410630 0.529230160 0.771350000 0.480846020 0.620890590 0.806297990 0.342168940 0.698816000 0.744872460 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 0.30317117 0.08817114 0.60881199 0.09967147 0.39584248 0.14953617 0.09266731 0.38029658 0.46242707 0.35071073 0.36918448 0.22848936 0.34450866 0.34601686 0.53639623 0.12809757 0.62952347 0.38183381 0.37885425 0.62259346 0.30652193 0.32584437 0.59115241 0.61659332 0.11275813 0.89435716 0.14644318 0.08752942 0.87432869 0.46342381 0.35886216 0.87008821 0.22835470 0.34511623 0.83915727 0.53906013 0.62403755 0.17153442 0.38658961 0.86870839 0.09724734 0.30806105 0.81411431 0.12107640 0.61668570 0.59590805 0.36734479 0.14839823 0.59926111 0.42302421 0.46084543 0.84614376 0.34589277 0.22934706 0.83792426 0.35267467 0.53594575 0.63141625 0.67716025 0.38500561 0.87510584 0.60296412 0.30493511 0.81670484 0.65557514 0.65059512 0.60321464 0.86787040 0.14746062 0.58928130 0.92321642 0.46308590 0.85624135 0.84864439 0.22629545 0.84071516 0.85514606 0.54464295 0.96492265 0.38630425 0.65109232 0.54387964 0.21671417 0.64920658 0.57971580 0.50622055 0.69942474 0.07071409 0.01555582 0.10321331 0.08062866 0.02907454 0.43834961 0.30060028 0.24109578 0.26827565 0.29986811 0.18653149 0.55218873 0.15354398 0.26901506 0.10746250 0.15531372 0.27690867 0.41485065 0.41730030 0.48991519 0.26775307 0.35845497 0.43666844 0.59461105 0.46431205 0.30926190 0.18395298 0.44757127 0.37527251 0.48052227 0.22184531 0.43584583 0.19426798 0.19788560 0.40696787 0.51333326 0.26646985 0.07059627 0.35616140 0.15206424 0.06958444 0.63766548 0.01314340 0.14503723 0.33599346 0.89729747 0.22922488 0.65839053 0.04991847 0.52067440 0.10957652 0.07002988 0.52743035 0.43113411 0.30745316 0.74249497 0.26809919 0.37829057 0.68806562 0.56349942 0.16493215 0.76295637 0.10652104 0.14317514 0.77862866 0.41199218 0.42088469 0.99258650 0.26816675 0.37644494 0.94465283 0.59133675 0.47572977 0.80974178 0.18546058 0.43897098 0.87058021 0.48350498 0.23265097 0.93532154 0.19203864 0.18620136 0.86350310 0.51946943 0.27621368 0.57770901 0.35828888 0.02786003 0.64264680 0.32685280 0.92051767 0.53667621 0.67898703 0.55710324 0.98815450 0.10438200 0.57468056 0.08060172 0.44136854 0.81656861 0.19525767 0.25635754 0.78471127 0.20042954 0.55612124 0.64963021 0.23716743 0.10814512 0.65794741 0.32503450 0.41007980 0.87821543 0.44523165 0.28342682 0.92303583 0.42734363 0.58591734 0.97425454 0.32966528 0.18576360 0.94559396 0.32683871 0.48699397 0.71540350 0.40565495 0.19441770 0.70530908 0.43526632 0.51442636 0.75794043 0.09784713 0.35969743 0.66774964 0.09860946 0.65072087 0.50739641 0.18630241 0.33779117 0.39404737 0.15173077 0.66197653 0.55333565 0.48934755 0.10558929 0.58700447 0.57937216 0.43793844 0.82529332 0.69603631 0.25129859 0.83764059 0.71741846 0.58541283 0.65374610 0.73621511 0.10738127 0.64757913 0.83107009 0.41080098 0.88870381 0.94495939 0.28144325 0.88669560 0.97770253 0.59363064 0.98424229 0.83496741 0.18273622 0.93578995 0.82894684 0.48587775 0.72591040 0.90988424 0.19150338 0.69262991 0.90608176 0.51912006 0.77535614 0.62237223 0.35964708 0.66919287 0.57863474 0.65119951 0.51932174 0.68179284 0.33408653 0.41046774 0.59718717 0.67787131 0.57011367 0.34242888 0.69229380 0.54044943 0.26540059 0.58189146 0.82796257 0.77764426 0.69834508 0.12078818 0.36669131 0.67384422 0.16827168 0.64397814 0.62801874 0.64923146 0.51802761 0.75995196 0.39409998 0.67109336 0.79014506 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 0.61473879 0.22567595 0.55884451 0.08197056 0.01282964 0.61941850 0.76698554 0.85598538 0.69438708 0.14940923 0.27047658 0.67570283 0.12461349 0.61109773 0.66279000 0.74141063 0.52923016 0.77135000 0.48084602 0.62089059 0.80629799 0.34216894 0.69881600 0.74487246 position of ions in cartesian coordinates (Angst): 1.24037651 1.25116104 9.04017195 3.63425533 1.19170656 7.19256530 2.95419690 0.85916780 14.26305248 0.97123070 3.85721579 3.50328554 0.90297992 3.70573157 10.83359342 3.41743758 3.59745171 5.35297561 3.35700263 3.37169901 12.56651923 1.24822371 6.13427814 8.94548031 3.69167705 6.06674990 7.18109769 3.17513181 5.76037825 14.44535099 1.09875130 8.71490236 3.43082396 0.85291468 8.51973854 10.85694473 3.49686772 8.47841795 5.34982084 3.36292298 8.17701697 12.62892823 6.08082158 1.67148628 9.05689767 8.46497254 0.94760920 7.21715570 7.93299035 1.17980719 14.44751524 5.80671873 3.57952518 3.47662625 5.83939202 4.12208327 10.79653926 8.24509556 3.37048984 5.37306953 8.16500213 3.43657484 12.55596553 6.15272199 6.59846617 9.01978823 8.52731134 5.87547533 7.14392218 7.95823331 6.38813395 15.24193428 5.87791648 8.45680690 3.45466022 5.74214556 8.99611623 10.84902828 8.34348971 8.26946250 5.30157739 8.19219755 8.33281686 12.75972075 9.40251508 3.76427223 15.25358252 5.29973725 2.11173222 15.20940401 5.64893626 4.93277503 16.38589899 0.68906072 0.15158089 2.41804840 0.78567146 0.28331162 10.26951439 2.92914532 2.34931443 6.28507608 2.92201082 1.81762253 12.93650087 1.49618168 2.62136883 2.51759706 1.51342659 2.69828669 9.71898828 4.06630766 4.77389038 6.27283324 3.49289993 4.25503701 13.93035740 4.52440520 3.01354692 4.30959155 4.36127768 3.65677542 11.25752197 2.16173169 4.24702124 4.55124807 1.92826061 3.96562515 12.02620735 2.59656749 0.68791265 8.34403531 1.48176262 0.67805305 14.93902281 0.12807350 1.41328918 7.87154726 8.74355368 2.23364058 15.42456265 0.48642155 5.07361797 2.56712365 0.68239356 5.13945011 10.10047197 2.99592198 7.23510859 6.28094203 3.68618437 6.70473158 13.20148409 1.60715165 7.43449102 2.49554084 1.39514438 7.58720682 9.65202096 4.10123510 9.67208048 6.28252481 3.66819996 9.20499946 13.85364815 4.63566311 7.89038302 4.34491112 4.27747370 8.48321215 11.32739995 2.26702550 9.11407239 4.49901981 1.81440564 8.41425053 12.16996358 2.69151449 5.62938146 8.39387723 0.27147705 6.26215607 7.65740281 8.96981874 5.22954473 15.90709086 5.42859224 9.62889366 2.44542809 5.59987127 0.78540895 10.34024092 7.95690584 1.90265322 6.00586241 7.64647772 1.95304958 13.02863045 6.33020465 2.31103533 2.53358926 6.41125011 3.16724018 9.60721833 8.55761218 4.33847967 6.64003284 8.99435650 4.16417308 13.72668395 9.49344800 3.21236398 4.35201018 9.21417014 3.18482098 11.40913889 6.97112063 3.95283164 4.55475566 6.87275737 4.24137431 12.05181615 7.38561409 0.95345375 8.42687629 6.50676617 0.96088213 15.24488031 4.94423299 1.81539030 7.91366344 3.83972367 1.47851318 15.50857431 5.39187964 4.76835912 2.47371210 5.71995940 5.64558773 10.25988163 8.04192220 6.78240054 5.88734295 8.16223795 6.99075505 13.71486445 6.37031120 7.17391562 2.51569403 6.31021827 8.09821290 9.62411390 8.65981431 9.20798668 6.59356240 8.64024567 9.52704632 13.90738867 9.59077183 8.13618963 4.28108569 9.11863673 8.07752327 11.38298845 7.07350323 8.86620320 4.48647991 6.74920748 8.82915062 12.16177865 7.55531834 6.06459417 8.42569670 6.52082947 5.63840207 15.25609374 5.06043722 6.64360761 7.82687232 3.99972901 5.81918288 15.88095213 5.55537004 3.33673658 16.21883761 5.26631219 2.58614828 13.63236692 8.06793223 7.57761452 16.36060506 1.17699868 3.57315747 15.78660676 1.63969310 6.27512907 14.71302207 6.32631910 5.04782680 17.80391133 3.84023632 6.53934845 18.51126562 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 5.99021149 2.19905867 13.09243035 0.79874737 0.12501612 14.51153840 7.47375254 8.34099546 16.26787831 1.45589135 2.63561035 15.83014968 1.21427372 5.95473183 15.52763203 7.22454243 5.15698803 18.07094097 4.68551749 6.05015659 18.88969129 3.33420365 6.80948673 17.45063363 -------------------------------------------------------------------------------------------------------- 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 426161. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12095. 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 1356 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) : 0.4226986E+04 (-0.2385680E+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 = 45911.48062423 -Hartree energ DENC = -76026.55977296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.22099294 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00576708 eigenvalues EBANDS = -1930.22176911 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.98575859 eV energy without entropy = 4226.97999152 energy(sigma->0) = 4226.98383623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4653608E+04 (-0.4555712E+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 = 45911.48062423 -Hartree energ DENC = -76026.55977296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.22099294 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01926284 eigenvalues EBANDS = -6583.84288839 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.62186493 eV energy without entropy = -426.64112776 energy(sigma->0) = -426.62828587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5141709E+03 (-0.5118393E+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 = 45911.48062423 -Hartree energ DENC = -76026.55977296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.22099294 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01170235 eigenvalues EBANDS = -7098.00625587 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -940.79279290 eV energy without entropy = -940.80449525 energy(sigma->0) = -940.79669368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1235240E+02 (-0.1230580E+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 = 45911.48062423 -Hartree energ DENC = -76026.55977296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.22099294 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01169375 eigenvalues EBANDS = -7110.35865082 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.14519645 eV energy without entropy = -953.15689020 energy(sigma->0) = -953.14909437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.4093014E+00 (-0.4087794E+00) number of electron 559.9999621 magnetization augmentation part 51.8967155 magnetization Broyden mixing: rms(total) = 0.81357E+01 rms(broyden)= 0.81301E+01 rms(prec ) = 0.84486E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45911.48062423 -Hartree energ DENC = -76026.55977296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.22099294 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01168959 eigenvalues EBANDS = -7110.76794803 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.55449782 eV energy without entropy = -953.56618741 energy(sigma->0) = -953.55839435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1085386E+03 (-0.4733189E+02) number of electron 559.9999689 magnetization augmentation part 42.2193155 magnetization Broyden mixing: rms(total) = 0.37690E+01 rms(broyden)= 0.37667E+01 rms(prec ) = 0.38020E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1322 1.1322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45911.48062423 -Hartree energ DENC = -77336.75268061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.20593824 PAW double counting = 45920.48501840 -45523.91167077 entropy T*S EENTRO = 0.01160935 eigenvalues EBANDS = -5752.25191509 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.01590526 eV energy without entropy = -845.02751460 energy(sigma->0) = -845.01977504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.5170431E+00 (-0.1438137E+01) number of electron 559.9999691 magnetization augmentation part 41.5544576 magnetization Broyden mixing: rms(total) = 0.14632E+01 rms(broyden)= 0.14629E+01 rms(prec ) = 0.14915E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2767 1.2767 1.2767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45911.48062423 -Hartree energ DENC = -77544.88374923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.10360981 PAW double counting = 65534.79162211 -65137.88379524 entropy T*S EENTRO = 0.01162771 eigenvalues EBANDS = -5554.83597255 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.49886217 eV energy without entropy = -844.51048987 energy(sigma->0) = -844.50273807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3475077E+00 (-0.9566737E-01) number of electron 559.9999690 magnetization augmentation part 41.7591164 magnetization Broyden mixing: rms(total) = 0.59615E+00 rms(broyden)= 0.59613E+00 rms(prec ) = 0.61373E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5603 1.0860 1.0860 2.5087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45911.48062423 -Hartree energ DENC = -77645.39911211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.07073269 PAW double counting = 75601.18089394 -75204.35363142 entropy T*S EENTRO = 0.01163701 eigenvalues EBANDS = -5457.85966981 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.15135448 eV energy without entropy = -844.16299149 energy(sigma->0) = -844.15523348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.4806933E-01 (-0.4275942E-01) number of electron 559.9999691 magnetization augmentation part 41.6883608 magnetization Broyden mixing: rms(total) = 0.89461E-01 rms(broyden)= 0.89417E-01 rms(prec ) = 0.10045E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4999 2.5159 1.0359 1.0359 1.4118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45911.48062423 -Hartree energ DENC = -77772.78207446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.91695667 PAW double counting = 83498.65752210 -83102.40670249 entropy T*S EENTRO = 0.01164587 eigenvalues EBANDS = -5335.69842806 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.10328514 eV energy without entropy = -844.11493102 energy(sigma->0) = -844.10716710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.4289861E-02 (-0.7341498E-02) number of electron 559.9999691 magnetization augmentation part 41.6467605 magnetization Broyden mixing: rms(total) = 0.58691E-01 rms(broyden)= 0.58662E-01 rms(prec ) = 0.67824E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3941 2.5484 1.6899 1.0285 1.0285 0.6750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45911.48062423 -Hartree energ DENC = -77796.80160525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.44271196 PAW double counting = 83001.08356632 -82604.79822004 entropy T*S EENTRO = 0.01164911 eigenvalues EBANDS = -5312.24347232 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.10757500 eV energy without entropy = -844.11922411 energy(sigma->0) = -844.11145804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.1605198E-02 (-0.7808954E-03) number of electron 559.9999691 magnetization augmentation part 41.6591442 magnetization Broyden mixing: rms(total) = 0.32404E-01 rms(broyden)= 0.32401E-01 rms(prec ) = 0.42243E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4699 2.5146 2.2295 1.0244 1.0244 1.0133 1.0133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45911.48062423 -Hartree energ DENC = -77809.16708053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.56218868 PAW double counting = 82791.27612328 -82394.90760229 entropy T*S EENTRO = 0.01165173 eigenvalues EBANDS = -5300.07904590 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.10596981 eV energy without entropy = -844.11762154 energy(sigma->0) = -844.10985372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.2933185E-03 (-0.6850571E-03) number of electron 559.9999691 magnetization augmentation part 41.6593875 magnetization Broyden mixing: rms(total) = 0.12042E-01 rms(broyden)= 0.12031E-01 rms(prec ) = 0.22101E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5188 3.0015 2.5172 1.1531 1.1531 0.8968 0.9548 0.9548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45911.48062423 -Hartree energ DENC = -77826.66175548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.70387550 PAW double counting = 82506.18243673 -82109.75194404 entropy T*S EENTRO = 0.01165650 eigenvalues EBANDS = -5282.78774092 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.10567649 eV energy without entropy = -844.11733299 energy(sigma->0) = -844.10956199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.2423462E-02 (-0.4732645E-03) number of electron 559.9999690 magnetization augmentation part 41.6643471 magnetization Broyden mixing: rms(total) = 0.13391E-01 rms(broyden)= 0.13385E-01 rms(prec ) = 0.17835E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5227 3.0992 2.5426 1.1886 1.1886 1.2335 1.1108 0.9091 0.9091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45911.48062423 -Hartree energ DENC = -77841.80584205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.78692765 PAW double counting = 82398.01175549 -82001.52899705 entropy T*S EENTRO = 0.01166081 eigenvalues EBANDS = -5267.78140003 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.10809995 eV energy without entropy = -844.11976076 energy(sigma->0) = -844.11198689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.4130641E-02 (-0.3446962E-03) number of electron 559.9999690 magnetization augmentation part 41.6636501 magnetization Broyden mixing: rms(total) = 0.88700E-02 rms(broyden)= 0.88594E-02 rms(prec ) = 0.11903E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5130 3.3157 2.5332 1.6283 1.0803 1.0803 0.8583 1.0787 1.0210 1.0210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45911.48062423 -Hartree energ DENC = -77850.27654520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.81193768 PAW double counting = 82466.36379450 -82069.88576975 entropy T*S EENTRO = 0.01166199 eigenvalues EBANDS = -5259.33510504 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.11223059 eV energy without entropy = -844.12389258 energy(sigma->0) = -844.11611792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.3215675E-02 (-0.7550385E-04) number of electron 559.9999690 magnetization augmentation part 41.6617395 magnetization Broyden mixing: rms(total) = 0.40531E-02 rms(broyden)= 0.40490E-02 rms(prec ) = 0.64757E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6870 4.5781 2.7350 2.4406 1.1204 1.1204 1.0761 1.0761 0.9336 0.8947 0.8947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45911.48062423 -Hartree energ DENC = -77856.68193276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84111482 PAW double counting = 82508.25294800 -82111.77913105 entropy T*S EENTRO = 0.01166489 eigenvalues EBANDS = -5252.95790538 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.11544627 eV energy without entropy = -844.12711115 energy(sigma->0) = -844.11933456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.3326840E-02 (-0.6098790E-04) number of electron 559.9999690 magnetization augmentation part 41.6605324 magnetization Broyden mixing: rms(total) = 0.36614E-02 rms(broyden)= 0.36590E-02 rms(prec ) = 0.44339E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7311 5.4603 2.8374 2.4746 1.0932 1.0932 1.1756 1.1756 1.0300 1.0300 0.8604 0.8113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45911.48062423 -Hartree energ DENC = -77863.02784625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.85276325 PAW double counting = 82554.68137153 -82158.21332778 entropy T*S EENTRO = 0.01166545 eigenvalues EBANDS = -5246.62119454 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.11877311 eV energy without entropy = -844.13043856 energy(sigma->0) = -844.12266159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1077262E-02 (-0.2073695E-04) number of electron 559.9999690 magnetization augmentation part 41.6607303 magnetization Broyden mixing: rms(total) = 0.25196E-02 rms(broyden)= 0.25178E-02 rms(prec ) = 0.30393E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6813 5.6771 2.8372 2.4485 1.4719 1.1481 1.1481 1.0183 1.0183 1.0582 0.9345 0.7079 0.7079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45911.48062423 -Hartree energ DENC = -77864.46923935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84915729 PAW double counting = 82550.33423472 -82153.86685173 entropy T*S EENTRO = 0.01166551 eigenvalues EBANDS = -5245.17661204 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.11985037 eV energy without entropy = -844.13151588 energy(sigma->0) = -844.12373887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2751 total energy-change (2. order) :-0.7314949E-03 (-0.4029808E-05) number of electron 559.9999690 magnetization augmentation part 41.6609391 magnetization Broyden mixing: rms(total) = 0.17873E-02 rms(broyden)= 0.17870E-02 rms(prec ) = 0.21789E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7859 6.4230 2.9880 2.4866 2.2696 0.9748 0.9748 1.1777 1.1777 1.0508 1.0508 0.9107 0.9107 0.8214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45911.48062423 -Hartree energ DENC = -77865.02423798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84572951 PAW double counting = 82536.05340132 -82139.58581798 entropy T*S EENTRO = 0.01166564 eigenvalues EBANDS = -5244.61911760 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.12058186 eV energy without entropy = -844.13224750 energy(sigma->0) = -844.12447041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2634 total energy-change (2. order) :-0.6864161E-03 (-0.4233294E-05) number of electron 559.9999690 magnetization augmentation part 41.6612531 magnetization Broyden mixing: rms(total) = 0.82875E-03 rms(broyden)= 0.82810E-03 rms(prec ) = 0.10141E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8544 7.2707 3.4681 2.6157 2.4690 1.0443 1.0443 1.1293 1.1293 1.0984 1.0984 0.9612 0.9612 0.8358 0.8358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45911.48062423 -Hartree energ DENC = -77865.74941923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84339644 PAW double counting = 82530.70976187 -82134.24251190 entropy T*S EENTRO = 0.01166586 eigenvalues EBANDS = -5243.89195655 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.12126828 eV energy without entropy = -844.13293414 energy(sigma->0) = -844.12515690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2787 total energy-change (2. order) :-0.1677513E-03 (-0.4576898E-05) number of electron 559.9999690 magnetization augmentation part 41.6611012 magnetization Broyden mixing: rms(total) = 0.79059E-03 rms(broyden)= 0.78913E-03 rms(prec ) = 0.86723E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8136 7.5283 3.6337 2.7160 2.4689 1.0100 1.0100 1.1969 1.1969 1.1184 1.1184 0.9345 0.9345 0.8116 0.8116 0.7140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45911.48062423 -Hartree energ DENC = -77865.97767427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84493825 PAW double counting = 82530.50922492 -82134.04232096 entropy T*S EENTRO = 0.01166600 eigenvalues EBANDS = -5243.66506519 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.12143603 eV energy without entropy = -844.13310203 energy(sigma->0) = -844.12532470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3679399E-04 (-0.6205241E-06) number of electron 559.9999690 magnetization augmentation part 41.6611444 magnetization Broyden mixing: rms(total) = 0.61816E-03 rms(broyden)= 0.61808E-03 rms(prec ) = 0.66964E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7967 7.5447 3.7087 2.7794 2.4173 1.5862 1.2073 1.2073 0.9597 0.9597 1.0373 1.0373 0.7976 0.8862 0.8862 0.8666 0.8666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45911.48062423 -Hartree energ DENC = -77866.01388528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84534005 PAW double counting = 82530.73787886 -82134.27025284 entropy T*S EENTRO = 0.01166604 eigenvalues EBANDS = -5243.63001489 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.12147282 eV energy without entropy = -844.13313887 energy(sigma->0) = -844.12536150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.2131808E-04 (-0.2226212E-06) number of electron 559.9999690 magnetization augmentation part 41.6611800 magnetization Broyden mixing: rms(total) = 0.36326E-03 rms(broyden)= 0.36320E-03 rms(prec ) = 0.40267E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8682 7.7916 4.4693 2.8887 2.4825 2.1164 1.0001 1.0001 1.1581 1.1581 1.1250 1.0592 1.0592 0.9274 0.9274 0.8688 0.8641 0.8641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45911.48062423 -Hartree energ DENC = -77866.02702304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84576086 PAW double counting = 82532.28743933 -82135.81932529 entropy T*S EENTRO = 0.01166609 eigenvalues EBANDS = -5243.61780731 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.12149414 eV energy without entropy = -844.13316023 energy(sigma->0) = -844.12538284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.1712963E-04 (-0.3172266E-06) number of electron 559.9999690 magnetization augmentation part 41.6611651 magnetization Broyden mixing: rms(total) = 0.15631E-03 rms(broyden)= 0.15596E-03 rms(prec ) = 0.17751E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8543 7.8548 4.6535 2.8217 2.5471 2.1616 1.5718 1.0113 1.0113 1.1234 1.1234 1.0939 1.0939 0.9785 0.9785 0.9343 0.8157 0.8157 0.7878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45911.48062423 -Hartree energ DENC = -77866.06925782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84647063 PAW double counting = 82532.82254643 -82136.35399197 entropy T*S EENTRO = 0.01166614 eigenvalues EBANDS = -5243.57673990 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.12151127 eV energy without entropy = -844.13317741 energy(sigma->0) = -844.12539998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.2615903E-05 (-0.6582579E-07) number of electron 559.9999690 magnetization augmentation part 41.6611651 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45911.48062423 -Hartree energ DENC = -77866.09589753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84685410 PAW double counting = 82533.00967772 -82136.54127464 entropy T*S EENTRO = 0.01166617 eigenvalues EBANDS = -5243.55033493 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.12151389 eV energy without entropy = -844.13318006 energy(sigma->0) = -844.12540261 -------------------------------------------------------------------------------------------------------- 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 -90.2508 2 -90.2662 3 -90.1779 4 -89.9572 5 -89.9941 6 -90.2063 7 -90.2769 8 -90.1338 9 -90.2092 10 -89.7859 11 -89.9294 12 -90.3567 13 -90.1935 14 -90.1874 15 -90.4057 16 -90.2472 17 -91.1517 18 -89.9735 19 -90.3332 20 -90.1779 21 -90.4170 22 -90.1937 23 -90.1413 24 -90.6695 25 -89.9515 26 -90.5134 27 -90.1721 28 -91.1799 29 -90.7583 30 -90.6485 31 -90.9363 32 -75.4522 33 -76.2410 34 -76.1269 35 -75.9365 36 -76.4681 37 -76.0575 38 -76.1200 39 -75.6994 40 -76.0565 41 -76.1618 42 -76.0635 43 -75.6389 44 -76.1499 45 -76.2560 46 -76.1524 47 -76.7220 48 -75.4814 49 -75.9200 50 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0.226E-04 0.605E-04 0.421E+02 -.395E+02 -.952E+02 -.402E+02 0.382E+02 0.962E+02 0.181E+01 -.975E+00 0.297E+01 -.552E-04 0.562E-04 0.210E-03 ----------------------------------------------------------------------------------------------- -.107E+03 -.460E+02 0.953E+02 0.277E-12 0.455E-12 -.453E-11 0.107E+03 0.461E+02 -.953E+02 -.127E-02 0.133E-02 0.199E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.24038 1.25116 9.04017 0.008188 0.075496 0.100815 3.63426 1.19171 7.19257 -0.081679 -0.054740 -0.043703 2.95420 0.85917 14.26305 -0.016823 -0.008577 -0.005718 0.97123 3.85722 3.50329 -0.012294 -0.029658 0.006612 0.90298 3.70573 10.83359 -0.085966 0.500897 -0.592232 3.41744 3.59745 5.35298 -0.004930 0.008700 -0.047679 3.35700 3.37170 12.56652 -0.038257 -0.005429 -0.047406 1.24822 6.13428 8.94548 -0.104107 -0.223033 0.259966 3.69168 6.06675 7.18110 -0.036702 0.006288 0.069020 3.17513 5.76038 14.44535 0.690381 -0.126262 0.665437 1.09875 8.71490 3.43082 -0.003406 -0.011054 -0.009652 0.85291 8.51974 10.85694 0.353565 -0.143679 -0.037024 3.49687 8.47842 5.34982 -0.013834 -0.034041 -0.053341 3.36292 8.17702 12.62893 -0.003887 0.033615 0.009625 6.08082 1.67149 9.05690 0.020943 -0.040214 -0.196011 8.46497 0.94761 7.21716 0.080566 -0.022570 -0.079998 7.93299 1.17981 14.44752 -0.004744 -0.001272 0.005536 5.80672 3.57953 3.47663 0.042082 -0.018358 0.022547 5.83939 4.12208 10.79654 -0.311731 0.842101 -0.194854 8.24510 3.37049 5.37307 0.018354 0.054934 -0.051037 8.16500 3.43657 12.55597 0.043199 -0.014309 -0.046754 6.15272 6.59847 9.01979 -0.064547 -0.075753 0.137768 8.52731 5.87548 7.14392 0.067604 0.020006 0.050447 7.95823 6.38813 15.24193 0.352266 0.184177 -0.035392 5.87792 8.45681 3.45466 0.039864 -0.003872 0.030276 5.74215 8.99612 10.84903 0.307736 -0.671493 0.582114 8.34349 8.26946 5.30158 0.000228 0.008386 -0.074473 8.19220 8.33282 12.75972 0.038574 0.029587 -0.060081 9.40252 3.76427 15.25358 0.096661 -0.021826 -0.103687 5.29974 2.11173 15.20940 -0.156409 -0.490802 -0.308241 5.64894 4.93278 16.38590 -3.421711 1.455399 -1.848735 0.68906 0.15158 2.41805 -0.012036 -0.013621 0.008917 0.78567 0.28331 10.26951 -0.122365 0.013754 -0.081897 2.92915 2.34931 6.28508 0.005126 0.016314 0.017998 2.92201 1.81762 12.93650 0.018288 -0.028253 -0.045632 1.49618 2.62137 2.51760 0.005746 0.035301 -0.000677 1.51343 2.69829 9.71899 -0.029362 -0.175770 -0.095432 4.06631 4.77389 6.27283 0.020464 -0.078916 -0.025602 3.49290 4.25504 13.93036 -0.039752 -0.096357 -0.094461 4.52441 3.01355 4.30959 0.040824 -0.020819 -0.005272 4.36128 3.65678 11.25752 -0.467730 -0.701316 1.203746 2.16173 4.24702 4.55125 -0.048727 0.021849 0.002541 1.92826 3.96563 12.02621 -0.008084 0.001667 -0.020428 2.59657 0.68791 8.34404 0.034822 -0.004679 -0.033269 1.48176 0.67805 14.93902 -0.018861 0.024151 0.022614 0.12807 1.41329 7.87155 -0.047127 0.026050 -0.044883 8.74355 2.23364 15.42456 -0.048176 0.051746 0.041137 0.48642 5.07362 2.56712 -0.006322 -0.012765 0.011313 0.68239 5.13945 10.10047 -0.286553 0.177726 -0.487413 2.99592 7.23511 6.28094 -0.015042 0.056825 -0.023160 3.68618 6.70473 13.20148 -0.024795 -0.094112 0.033583 1.60715 7.43449 2.49554 0.004898 -0.002094 0.010462 1.39514 7.58721 9.65202 -0.035247 0.122804 0.023422 4.10124 9.67208 6.28252 0.019908 -0.034411 0.007708 3.66820 9.20500 13.85365 0.015746 0.003990 -0.023671 4.63566 7.89038 4.34491 0.021652 0.003461 0.014760 4.27747 8.48321 11.32740 0.249305 0.076205 -0.176128 2.26703 9.11407 4.49902 -0.025252 0.025375 0.016466 1.81441 8.41425 12.16996 -0.004218 0.011202 -0.000161 2.69151 5.62938 8.39388 0.070733 0.022197 -0.086127 0.27148 6.26216 7.65740 -0.021188 0.063378 -0.093956 8.96982 5.22954 15.90709 -0.006006 -0.093677 0.206028 5.42859 9.62889 2.44543 0.010790 -0.009204 0.000511 5.59987 0.78541 10.34024 0.082504 -0.042751 0.239562 7.95691 1.90265 6.00586 -0.029861 0.032289 0.023857 7.64648 1.95305 13.02863 0.023021 0.012402 -0.010937 6.33020 2.31104 2.53359 -0.013463 0.021760 -0.003841 6.41125 3.16724 9.60722 0.088351 -0.058302 0.181946 8.55761 4.33848 6.64003 -0.015198 -0.094923 -0.048051 8.99436 4.16417 13.72668 -0.024489 -0.001465 -0.056329 9.49345 3.21236 4.35201 0.057679 -0.029193 -0.013989 9.21417 3.18482 11.40914 1.067997 -0.328701 -1.732251 6.97112 3.95283 4.55476 -0.052529 0.015025 -0.003484 6.87276 4.24137 12.05182 0.019844 0.015357 0.013245 7.38561 0.95345 8.42688 -0.087033 0.023982 0.068693 6.50677 0.96088 15.24488 0.047707 -0.012965 0.019655 4.94423 1.81539 7.91366 0.071061 0.014828 0.075189 3.83972 1.47851 15.50857 -0.096234 -0.064897 0.012216 5.39188 4.76836 2.47371 -0.007886 0.001327 -0.024150 5.71996 5.64559 10.25988 -0.177735 0.057447 -0.337147 8.04192 6.78240 5.88734 -0.035703 0.047355 -0.011126 8.16224 6.99076 13.71486 0.010600 0.038068 -0.096816 6.37031 7.17392 2.51569 0.012951 0.012888 0.000575 6.31022 8.09821 9.62411 -0.006691 0.117779 -0.063085 8.65981 9.20799 6.59356 0.009175 -0.032345 0.004695 8.64025 9.52705 13.90739 -0.003860 -0.001563 0.007281 9.59077 8.13619 4.28109 0.069615 -0.025499 0.003698 9.11864 8.07752 11.38299 -0.774326 0.366903 1.721451 7.07350 8.86620 4.48648 -0.061491 0.039575 -0.017235 6.74921 8.82915 12.16178 0.016418 -0.004921 0.008981 7.55532 6.06459 8.42570 -0.015277 -0.009639 -0.017210 6.52083 5.63840 15.25609 0.383390 0.346641 -1.156277 5.06044 6.64361 7.82687 0.002890 0.019759 -0.058359 3.99973 5.81918 15.88095 2.223654 -1.193775 0.987480 5.55537 3.33674 16.21884 -0.232337 -0.534676 -0.199777 5.26631 2.58615 13.63237 0.023132 0.060158 -0.119993 8.06793 7.57761 16.36061 -0.014921 0.005649 0.026290 1.17700 3.57316 15.78661 0.022815 -0.017211 0.019467 1.63969 6.27513 14.71302 0.193631 0.000755 -0.015611 6.32632 5.04783 17.80391 -1.330528 0.406320 1.699159 3.84024 6.53935 18.51127 -1.488401 0.913364 -0.949713 0.99677 1.09538 2.51430 0.002913 -0.017238 -0.010432 1.93781 2.90544 1.70088 0.007260 -0.015642 -0.000096 0.92650 5.96792 2.56807 0.009614 0.010071 -0.007901 2.03831 7.68318 1.66149 0.000099 -0.014841 0.008068 5.76374 0.82128 2.53251 0.002660 -0.016770 -0.024779 6.70644 2.57656 1.67841 0.000333 -0.012392 0.008328 5.76637 5.69054 2.53888 0.013109 0.017341 -0.006906 6.75992 7.42664 1.66255 0.004249 -0.017779 0.010560 5.99021 2.19906 13.09243 0.038778 -0.016803 -0.030838 0.79875 0.12502 14.51154 0.007011 -0.005087 -0.003131 7.47375 8.34100 16.26788 0.001606 0.011380 0.021772 1.45589 2.63561 15.83015 0.021140 -0.001307 0.001782 1.21427 5.95473 15.52763 0.005325 -0.008443 0.078479 7.22454 5.15699 18.07094 1.187360 0.367094 0.086479 4.68552 6.05016 18.88969 -2.061617 1.217963 -2.663747 3.33420 6.80949 17.45063 3.751046 -2.225004 3.967121 ----------------------------------------------------------------------------------- total drift: 0.094342 0.060812 0.029522 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -844.1215138878 eV energy without entropy= -844.1331800550 energy(sigma->0) = -844.12540261 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.984 0.501 2.116 4 0.627 0.982 0.503 2.113 5 0.624 0.998 0.531 2.153 6 0.619 0.975 0.509 2.103 7 0.607 0.929 0.474 2.010 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.625 0.966 0.486 2.078 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.517 2.119 13 0.619 0.975 0.508 2.102 14 0.624 0.990 0.520 2.134 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 0.519 2.127 20 0.617 0.981 0.519 2.118 21 0.636 1.032 0.558 2.226 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.620 0.951 0.476 2.046 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 0.600 0.897 0.437 1.934 29 0.624 0.960 0.477 2.061 30 0.629 0.984 0.501 2.114 31 0.617 0.941 0.475 2.033 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 35 1.236 2.979 0.006 4.221 36 1.238 2.972 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.238 3.001 0.006 4.244 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.238 3.007 0.006 4.251 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.005 0.005 4.240 47 1.236 2.960 0.006 4.202 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.236 2.990 0.006 4.232 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 2.987 0.007 4.234 56 1.235 2.991 0.006 4.231 57 1.232 3.001 0.005 4.238 58 1.234 2.992 0.005 4.231 59 1.233 2.994 0.005 4.232 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.240 2.955 0.006 4.201 63 1.239 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 1.242 2.998 0.007 4.246 71 1.230 3.006 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.998 0.006 4.241 75 1.232 3.005 0.005 4.241 76 1.241 2.954 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.243 2.971 0.008 4.222 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.240 81 1.235 2.994 0.006 4.235 82 1.229 2.974 0.005 4.207 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 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.959 0.006 4.203 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 3.007 0.007 4.254 93 1.231 3.007 0.005 4.242 94 1.244 2.879 0.005 4.128 95 1.235 3.006 0.005 4.247 96 1.245 2.986 0.010 4.241 97 1.243 2.956 0.011 4.210 98 1.246 2.958 0.011 4.215 99 1.245 2.956 0.011 4.211 100 1.227 3.029 0.009 4.265 101 1.226 2.855 0.006 4.087 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.152 0.006 0.000 0.158 115 0.156 0.007 0.001 0.163 116 0.129 0.004 0.000 0.133 117 0.098 0.002 0.000 0.100 -------------------------------------------------- tot 108.03 239.26 16.12 363.41 total amount of memory used by VASP MPI-rank0 426161. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12095. 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): 1063.977 User time (sec): 865.963 System time (sec): 198.014 Elapsed time (sec): 1065.009 Maximum memory used (kb): 942928. Average memory used (kb): N/A Minor page faults: 298081 Major page faults: 0 Voluntary context switches: 24286