vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 03:48:56 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 0.302 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 1.60 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 0.347 0.537- 39 1.63 43 1.64 35 1.66 41 1.68 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 0.334 0.590 0.619- 39 1.62 99 1.63 51 1.65 94 1.69 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 0.838 0.539- 51 1.62 57 1.63 55 1.63 59 1.64 15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.814 0.121 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 0.818 0.656 0.651- 92 1.62 97 1.64 82 1.65 62 1.69 25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.841 0.856 0.544- 90 1.64 82 1.65 88 1.68 86 1.71 29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.543 0.216 0.649- 95 1.61 78 1.62 96 1.65 76 1.68 31 0.578 0.508 0.698- 92 1.61 95 1.62 100 1.64 94 1.71 32 0.071 0.016 0.103- 102 1.00 11 1.61 33 0.081 0.029 0.438- 12 1.62 1 1.63 34 0.301 0.241 0.268- 2 1.63 6 1.63 35 0.301 0.187 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 0.436 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 1.68 42 0.222 0.436 0.194- 6 1.63 4 1.63 43 0.197 0.407 0.514- 5 1.60 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.151 0.071 0.637- 111 0.98 3 1.63 46 0.013 0.145 0.336- 16 1.62 1 1.62 47 0.896 0.230 0.658- 17 1.65 29 1.67 48 0.050 0.521 0.110- 104 1.00 4 1.61 49 0.070 0.527 0.431- 5 1.63 8 1.63 50 0.307 0.742 0.268- 9 1.63 13 1.63 51 0.380 0.688 0.565- 14 1.62 10 1.65 52 0.165 0.763 0.107- 105 0.97 11 1.67 53 0.143 0.779 0.412- 12 1.62 8 1.62 54 0.421 0.993 0.268- 2 1.63 13 1.63 55 0.376 0.944 0.591- 3 1.62 14 1.63 56 0.476 0.810 0.185- 13 1.63 25 1.63 57 0.439 0.871 0.484- 26 1.62 14 1.63 58 0.233 0.935 0.192- 13 1.62 11 1.63 59 0.186 0.864 0.520- 12 1.63 14 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 0.923 0.538 0.679- 29 1.67 24 1.69 63 0.557 0.988 0.104- 106 1.00 25 1.61 64 0.575 0.081 0.441- 26 1.62 15 1.63 65 0.817 0.195 0.256- 16 1.62 20 1.62 66 0.785 0.200 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 0.922 0.428 0.586- 21 1.61 29 1.63 71 0.974 0.330 0.186- 20 1.62 4 1.62 72 0.946 0.327 0.487- 21 1.57 5 1.63 73 0.715 0.406 0.194- 20 1.62 18 1.63 74 0.705 0.436 0.514- 21 1.60 19 1.63 75 0.758 0.098 0.360- 15 1.62 16 1.62 76 0.668 0.097 0.651- 17 1.65 30 1.68 77 0.507 0.186 0.338- 15 1.62 2 1.62 78 0.393 0.149 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 0.718 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 1.71 87 0.984 0.835 0.183- 27 1.62 11 1.62 88 0.936 0.829 0.486- 12 1.63 28 1.68 89 0.726 0.910 0.192- 27 1.62 25 1.63 90 0.692 0.907 0.519- 28 1.64 26 1.66 91 0.775 0.622 0.360- 22 1.61 23 1.62 92 0.671 0.578 0.650- 31 1.61 24 1.62 93 0.519 0.682 0.334- 22 1.62 9 1.62 94 0.426 0.587 0.680- 10 1.69 31 1.71 95 0.563 0.344 0.692- 30 1.61 31 1.62 96 0.541 0.267 0.582- 110 0.98 30 1.65 97 0.829 0.778 0.699- 112 0.97 24 1.64 98 0.121 0.366 0.673- 113 0.98 29 1.62 99 0.177 0.644 0.630- 114 0.97 10 1.63 100 0.649 0.515 0.762- 115 0.97 31 1.64 101 0.395 0.669 0.792- 116 0.98 117 1.01 102 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 0.227 0.559- 96 0.98 111 0.081 0.014 0.619- 45 0.98 112 0.768 0.857 0.695- 97 0.97 113 0.149 0.270 0.675- 98 0.98 114 0.122 0.613 0.662- 99 0.97 115 0.748 0.529 0.766- 100 0.97 116 0.481 0.619 0.795- 101 0.98 117 0.389 0.671 0.749- 101 1.01 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 0.302362920 0.087657390 0.608541760 0.099671470 0.395842480 0.149536170 0.092667310 0.380296580 0.462427070 0.350710730 0.369184480 0.228489360 0.344469590 0.346665340 0.536598360 0.128097570 0.629523470 0.381833810 0.378854250 0.622593460 0.306521930 0.334105550 0.589764680 0.619193340 0.112758130 0.894357160 0.146443180 0.087529420 0.874328690 0.463423810 0.358862160 0.870088210 0.228354700 0.345194090 0.838152940 0.539276150 0.624037550 0.171534420 0.386589610 0.868708390 0.097247340 0.308061050 0.813924810 0.121392810 0.616701870 0.595908050 0.367344790 0.148398230 0.599261110 0.423024210 0.460845430 0.846143760 0.345892770 0.229347060 0.837570920 0.352763360 0.535768180 0.631416250 0.677160250 0.385005610 0.875105840 0.602964120 0.304935110 0.817754060 0.656221050 0.650535010 0.603214640 0.867870400 0.147460620 0.589281300 0.923216420 0.463085900 0.856241350 0.848644390 0.226295450 0.840673410 0.856076740 0.544467290 0.965643890 0.386633180 0.650812760 0.542541630 0.215623790 0.649418970 0.577560090 0.508373550 0.698412960 0.070714090 0.015555820 0.103213310 0.080628660 0.029074540 0.438349610 0.300600280 0.241095780 0.268275650 0.301222460 0.186503090 0.551989940 0.153543980 0.269015060 0.107462500 0.155313720 0.276908670 0.414850650 0.417300300 0.489915190 0.267753070 0.357961400 0.436253800 0.595027300 0.464312050 0.309261900 0.183952980 0.447571270 0.375272510 0.480522270 0.221845310 0.435845830 0.194267980 0.197416280 0.406881370 0.513600110 0.266469850 0.070596270 0.356161400 0.150923830 0.070873980 0.637451860 0.013143400 0.145037230 0.335993460 0.896421890 0.230383430 0.658392510 0.049918470 0.520674400 0.109576520 0.070029880 0.527430350 0.431134110 0.307453160 0.742494970 0.268099190 0.379562960 0.687872840 0.565025400 0.164932150 0.762956370 0.106521040 0.143175140 0.778628660 0.411992180 0.420884690 0.992586500 0.268166750 0.375762700 0.944161560 0.591316960 0.475729770 0.809741780 0.185460580 0.438970980 0.870580210 0.483504980 0.232650970 0.935321540 0.192038640 0.186195080 0.863714230 0.519648680 0.276213680 0.577709010 0.358288880 0.027860030 0.642646800 0.326852800 0.923309740 0.537963720 0.679498070 0.557103240 0.988154500 0.104382000 0.574680560 0.080601720 0.441368540 0.816568610 0.195257670 0.256357540 0.784678000 0.200464630 0.556003160 0.649630210 0.237167430 0.108145120 0.657947410 0.325034500 0.410079800 0.878215430 0.445231650 0.283426820 0.922002900 0.428300010 0.585874520 0.974254540 0.329665280 0.185763600 0.945593960 0.326838710 0.486993970 0.715403500 0.405654950 0.194417700 0.705050340 0.435673670 0.514438640 0.757940430 0.097847130 0.359697430 0.667557360 0.097404630 0.650754090 0.507396410 0.186302410 0.337791170 0.393418710 0.149008180 0.662086650 0.553335650 0.489347550 0.105589290 0.587004470 0.579372160 0.437938440 0.825293320 0.696036310 0.251298590 0.837822470 0.718284740 0.585339880 0.653746100 0.736215110 0.107381270 0.647579130 0.831070090 0.410800980 0.888703810 0.944959390 0.281443250 0.886850200 0.978253830 0.593531400 0.984242290 0.834967410 0.182736220 0.935789950 0.828946840 0.485877750 0.725910400 0.909884240 0.191503380 0.692321400 0.906538310 0.519182590 0.775356140 0.622372230 0.359647080 0.670746110 0.578447780 0.649530760 0.519321740 0.681792840 0.334086530 0.426413420 0.586564350 0.680043020 0.563340360 0.343681160 0.691693850 0.541175640 0.266688630 0.582261970 0.828810160 0.778297110 0.698543140 0.121320240 0.366013520 0.673339530 0.177380360 0.643683110 0.629669190 0.649034830 0.515207820 0.761914520 0.394627570 0.668887480 0.791594740 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 0.615239830 0.226720880 0.559138020 0.081247880 0.013651800 0.619188430 0.767917620 0.856857380 0.694743050 0.149214480 0.269632290 0.675165360 0.122087940 0.612503210 0.661614520 0.747517860 0.528965910 0.766193350 0.481284250 0.618991720 0.794834680 0.388744230 0.671135600 0.748757290 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 0.30236292 0.08765739 0.60854176 0.09967147 0.39584248 0.14953617 0.09266731 0.38029658 0.46242707 0.35071073 0.36918448 0.22848936 0.34446959 0.34666534 0.53659836 0.12809757 0.62952347 0.38183381 0.37885425 0.62259346 0.30652193 0.33410555 0.58976468 0.61919334 0.11275813 0.89435716 0.14644318 0.08752942 0.87432869 0.46342381 0.35886216 0.87008821 0.22835470 0.34519409 0.83815294 0.53927615 0.62403755 0.17153442 0.38658961 0.86870839 0.09724734 0.30806105 0.81392481 0.12139281 0.61670187 0.59590805 0.36734479 0.14839823 0.59926111 0.42302421 0.46084543 0.84614376 0.34589277 0.22934706 0.83757092 0.35276336 0.53576818 0.63141625 0.67716025 0.38500561 0.87510584 0.60296412 0.30493511 0.81775406 0.65622105 0.65053501 0.60321464 0.86787040 0.14746062 0.58928130 0.92321642 0.46308590 0.85624135 0.84864439 0.22629545 0.84067341 0.85607674 0.54446729 0.96564389 0.38663318 0.65081276 0.54254163 0.21562379 0.64941897 0.57756009 0.50837355 0.69841296 0.07071409 0.01555582 0.10321331 0.08062866 0.02907454 0.43834961 0.30060028 0.24109578 0.26827565 0.30122246 0.18650309 0.55198994 0.15354398 0.26901506 0.10746250 0.15531372 0.27690867 0.41485065 0.41730030 0.48991519 0.26775307 0.35796140 0.43625380 0.59502730 0.46431205 0.30926190 0.18395298 0.44757127 0.37527251 0.48052227 0.22184531 0.43584583 0.19426798 0.19741628 0.40688137 0.51360011 0.26646985 0.07059627 0.35616140 0.15092383 0.07087398 0.63745186 0.01314340 0.14503723 0.33599346 0.89642189 0.23038343 0.65839251 0.04991847 0.52067440 0.10957652 0.07002988 0.52743035 0.43113411 0.30745316 0.74249497 0.26809919 0.37956296 0.68787284 0.56502540 0.16493215 0.76295637 0.10652104 0.14317514 0.77862866 0.41199218 0.42088469 0.99258650 0.26816675 0.37576270 0.94416156 0.59131696 0.47572977 0.80974178 0.18546058 0.43897098 0.87058021 0.48350498 0.23265097 0.93532154 0.19203864 0.18619508 0.86371423 0.51964868 0.27621368 0.57770901 0.35828888 0.02786003 0.64264680 0.32685280 0.92330974 0.53796372 0.67949807 0.55710324 0.98815450 0.10438200 0.57468056 0.08060172 0.44136854 0.81656861 0.19525767 0.25635754 0.78467800 0.20046463 0.55600316 0.64963021 0.23716743 0.10814512 0.65794741 0.32503450 0.41007980 0.87821543 0.44523165 0.28342682 0.92200290 0.42830001 0.58587452 0.97425454 0.32966528 0.18576360 0.94559396 0.32683871 0.48699397 0.71540350 0.40565495 0.19441770 0.70505034 0.43567367 0.51443864 0.75794043 0.09784713 0.35969743 0.66755736 0.09740463 0.65075409 0.50739641 0.18630241 0.33779117 0.39341871 0.14900818 0.66208665 0.55333565 0.48934755 0.10558929 0.58700447 0.57937216 0.43793844 0.82529332 0.69603631 0.25129859 0.83782247 0.71828474 0.58533988 0.65374610 0.73621511 0.10738127 0.64757913 0.83107009 0.41080098 0.88870381 0.94495939 0.28144325 0.88685020 0.97825383 0.59353140 0.98424229 0.83496741 0.18273622 0.93578995 0.82894684 0.48587775 0.72591040 0.90988424 0.19150338 0.69232140 0.90653831 0.51918259 0.77535614 0.62237223 0.35964708 0.67074611 0.57844778 0.64953076 0.51932174 0.68179284 0.33408653 0.42641342 0.58656435 0.68004302 0.56334036 0.34368116 0.69169385 0.54117564 0.26668863 0.58226197 0.82881016 0.77829711 0.69854314 0.12132024 0.36601352 0.67333953 0.17738036 0.64368311 0.62966919 0.64903483 0.51520782 0.76191452 0.39462757 0.66888748 0.79159474 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 0.61523983 0.22672088 0.55913802 0.08124788 0.01365180 0.61918843 0.76791762 0.85685738 0.69474305 0.14921448 0.26963229 0.67516536 0.12208794 0.61250321 0.66161452 0.74751786 0.52896591 0.76619335 0.48128425 0.61899172 0.79483468 0.38874423 0.67113560 0.74875729 position of ions in cartesian coordinates (Angst): 1.24037651 1.25116104 9.04017195 3.63425533 1.19170656 7.19256530 2.94632105 0.85416166 14.25672162 0.97123070 3.85721579 3.50328554 0.90297992 3.70573157 10.83359342 3.41743758 3.59745171 5.35297561 3.35662192 3.37801801 12.57125467 1.24822371 6.13427814 8.94548031 3.69167705 6.06674990 7.18109769 3.25563139 5.74685577 14.50626343 1.09875130 8.71490236 3.43082396 0.85291468 8.51973854 10.85694473 3.49686772 8.47841795 5.34982084 3.36368168 8.16723046 12.63398907 6.08082158 1.67148628 9.05689767 8.46497254 0.94760920 7.21715570 7.93114380 1.18289039 14.44789407 5.80671873 3.57952518 3.47662625 5.83939202 4.12208327 10.79653926 8.24509556 3.37048984 5.37306953 8.16155907 3.43743906 12.55180548 6.15272199 6.59846617 9.01978823 8.52731134 5.87547533 7.14392218 7.96845724 6.39442790 15.24052604 5.87791648 8.45680690 3.45466022 5.74214556 8.99611623 10.84902828 8.34348971 8.26946250 5.30157739 8.19179072 8.34188570 12.75560544 9.40954307 3.76747743 15.24703308 5.28669926 2.10110721 15.21437982 5.62793034 4.95375455 16.36219533 0.68906072 0.15158089 2.41804840 0.78567146 0.28331162 10.26951439 2.92914532 2.34931443 6.28507608 2.93520804 1.81734579 12.93184368 1.49618168 2.62136883 2.51759706 1.51342659 2.69828669 9.71898828 4.06630766 4.77389038 6.27283324 3.48809043 4.25099663 13.94010918 4.52440520 3.01354692 4.30959155 4.36127768 3.65677542 11.25752197 2.16173169 4.24702124 4.55124807 1.92368741 3.96478227 12.03245903 2.59656749 0.68791265 8.34403531 1.47065010 0.69061874 14.93401819 0.12807350 1.41328918 7.87154726 8.73502175 2.24492986 15.42460904 0.48642155 5.07361797 2.56712365 0.68239356 5.13945011 10.10047197 2.99592198 7.23510859 6.28094203 3.69858294 6.70285307 13.23723426 1.60715165 7.43449102 2.49554084 1.39514438 7.58720682 9.65202096 4.10123510 9.67208048 6.28252481 3.66155199 9.20021237 13.85318452 4.63566311 7.89038302 4.34491112 4.27747370 8.48321215 11.32739995 2.26702550 9.11407239 4.49901981 1.81434444 8.41630785 12.17416299 2.69151449 5.62938146 8.39387723 0.27147705 6.26215607 7.65740281 8.99702557 5.24209064 15.91906334 5.42859224 9.62889366 2.44542809 5.59987127 0.78540895 10.34024092 7.95690584 1.90265322 6.00586241 7.64615353 1.95339150 13.02586411 6.33020465 2.31103533 2.53358926 6.41125011 3.16724018 9.60721833 8.55761218 4.33847967 6.64003284 8.98429130 4.17349235 13.72568077 9.49344800 3.21236398 4.35201018 9.21417014 3.18482098 11.40913889 6.97112063 3.95283164 4.55475566 6.87023613 4.24534366 12.05210384 7.38561409 0.95345375 8.42687629 6.50489253 0.94914188 15.24565858 4.94423299 1.81539030 7.91366344 3.83359780 1.45198339 15.51115417 5.39187964 4.76835912 2.47371210 5.71995940 5.64558773 10.25988163 8.04192220 6.78240054 5.88734295 8.16401025 6.99919636 13.71315540 6.37031120 7.17391562 2.51569403 6.31021827 8.09821290 9.62411390 8.65981431 9.20798668 6.59356240 8.64175214 9.53241836 13.90506371 9.59077183 8.13618963 4.28108569 9.11863673 8.07752327 11.38298845 7.07350323 8.86620320 4.48647991 6.74620126 8.83359938 12.16324358 7.55531834 6.06459417 8.42569670 6.53596473 5.63658027 15.21699880 5.06043722 6.64360761 7.82687232 4.15510882 5.71567073 15.93183026 5.48936874 3.34893920 16.20478218 5.27338861 2.59869935 13.64104711 8.07619142 7.58397609 16.36524515 1.18218324 3.56655286 15.77478304 1.72845099 6.27225420 14.75168829 6.32440307 5.02034986 17.84988956 3.84537732 6.51785365 18.54522826 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 5.99509378 2.20924081 13.09930661 0.79170534 0.13302751 14.50614840 7.48283502 8.34949251 16.27621786 1.45399364 2.62738332 15.81755800 1.18966396 5.96842728 15.50009326 7.28405323 5.15441310 17.95013262 4.68978774 6.03165340 18.62113254 3.78804818 6.53976005 17.54164619 -------------------------------------------------------------------------------------------------------- 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 426152. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12086. 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 1353 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) : 0.4232242E+04 (-0.2386343E+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 = 45873.03679393 -Hartree energ DENC = -75980.99733516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.84509624 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01212200 eigenvalues EBANDS = -1932.71435139 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4232.24224203 eV energy without entropy = 4232.23012003 energy(sigma->0) = 4232.23820137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3348 total energy-change (2. order) :-0.4660259E+04 (-0.4562114E+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 = 45873.03679393 -Hartree energ DENC = -75980.99733516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.84509624 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01560818 eigenvalues EBANDS = -6592.97709731 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.01701771 eV energy without entropy = -428.03262589 energy(sigma->0) = -428.02222044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5146226E+03 (-0.5123744E+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 = 45873.03679393 -Hartree energ DENC = -75980.99733516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.84509624 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01164107 eigenvalues EBANDS = -7107.59572272 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.63961023 eV energy without entropy = -942.65125130 energy(sigma->0) = -942.64349058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1235329E+02 (-0.1230646E+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 = 45873.03679393 -Hartree energ DENC = -75980.99733516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.84509624 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01162834 eigenvalues EBANDS = -7119.94900245 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.99290269 eV energy without entropy = -955.00453103 energy(sigma->0) = -954.99677881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4072242E+00 (-0.4066617E+00) number of electron 559.9999865 magnetization augmentation part 51.8836235 magnetization Broyden mixing: rms(total) = 0.81211E+01 rms(broyden)= 0.81155E+01 rms(prec ) = 0.84330E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45873.03679393 -Hartree energ DENC = -75980.99733516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.84509624 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01162678 eigenvalues EBANDS = -7120.35622514 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.40012694 eV energy without entropy = -955.41175372 energy(sigma->0) = -955.40400253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1081025E+03 (-0.4710065E+02) number of electron 559.9999888 magnetization augmentation part 42.2350421 magnetization Broyden mixing: rms(total) = 0.37621E+01 rms(broyden)= 0.37598E+01 rms(prec ) = 0.37947E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1338 1.1338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45873.03679393 -Hartree energ DENC = -77284.89455033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.77854440 PAW double counting = 45884.82082949 -45488.16742107 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5768.60056577 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.29760250 eV energy without entropy = -847.30919833 energy(sigma->0) = -847.30146777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4695920E+00 (-0.1432864E+01) number of electron 559.9999889 magnetization augmentation part 41.5594473 magnetization Broyden mixing: rms(total) = 0.14605E+01 rms(broyden)= 0.14603E+01 rms(prec ) = 0.14884E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2775 1.2775 1.2775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45873.03679393 -Hartree energ DENC = -77491.39524667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.85854217 PAW double counting = 65497.67772441 -65100.67948348 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5573.05510774 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82801053 eV energy without entropy = -846.83960640 energy(sigma->0) = -846.83187582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3311841E+00 (-0.9581324E-01) number of electron 559.9999889 magnetization augmentation part 41.7695768 magnetization Broyden mixing: rms(total) = 0.59432E+00 rms(broyden)= 0.59431E+00 rms(prec ) = 0.61152E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5593 1.0868 1.0868 2.5043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45873.03679393 -Hartree energ DENC = -77587.70820988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.82215150 PAW double counting = 75503.24205082 -75106.29925647 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5480.31912316 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49682639 eV energy without entropy = -846.50842226 energy(sigma->0) = -846.50069168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4253826E-01 (-0.4107065E-01) number of electron 559.9999890 magnetization augmentation part 41.6960257 magnetization Broyden mixing: rms(total) = 0.85711E-01 rms(broyden)= 0.85665E-01 rms(prec ) = 0.96021E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4970 2.5194 1.0367 1.0367 1.3953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45873.03679393 -Hartree energ DENC = -77711.20523190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.72150102 PAW double counting = 83343.36085369 -82946.98783141 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5362.10914032 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45428813 eV energy without entropy = -846.46588399 energy(sigma->0) = -846.45815341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.6895443E-02 (-0.7478657E-02) number of electron 559.9999889 magnetization augmentation part 41.6532101 magnetization Broyden mixing: rms(total) = 0.60289E-01 rms(broyden)= 0.60260E-01 rms(prec ) = 0.68274E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3764 2.5498 1.6470 1.0273 1.0273 0.6306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45873.03679393 -Hartree energ DENC = -77733.61600088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.25360758 PAW double counting = 82896.69262242 -82500.28437271 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5340.27260077 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46118357 eV energy without entropy = -846.47277943 energy(sigma->0) = -846.46504886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.1430009E-03 (-0.6700586E-03) number of electron 559.9999889 magnetization augmentation part 41.6660081 magnetization Broyden mixing: rms(total) = 0.34754E-01 rms(broyden)= 0.34751E-01 rms(prec ) = 0.43330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4637 2.5136 2.2051 1.0291 1.0291 1.0028 1.0028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45873.03679393 -Hartree energ DENC = -77743.90943156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.35772968 PAW double counting = 82691.67117703 -82295.18490519 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5330.16117132 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46104057 eV energy without entropy = -846.47263643 energy(sigma->0) = -846.46490586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.1000460E-02 (-0.6802153E-03) number of electron 559.9999889 magnetization augmentation part 41.6666252 magnetization Broyden mixing: rms(total) = 0.11872E-01 rms(broyden)= 0.11860E-01 rms(prec ) = 0.20979E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4957 2.9325 2.5226 1.1417 1.1417 0.8948 0.9184 0.9184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45873.03679393 -Hartree energ DENC = -77760.49500948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.49965768 PAW double counting = 82376.35729699 -81979.80575980 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5313.78378721 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46204103 eV energy without entropy = -846.47363689 energy(sigma->0) = -846.46590632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) :-0.3186543E-02 (-0.4434582E-03) number of electron 559.9999889 magnetization augmentation part 41.6715022 magnetization Broyden mixing: rms(total) = 0.13395E-01 rms(broyden)= 0.13389E-01 rms(prec ) = 0.17545E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5024 3.1138 2.5453 1.1441 1.1441 1.1460 1.1460 0.8899 0.8899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45873.03679393 -Hartree energ DENC = -77773.23970763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57237265 PAW double counting = 82265.81215232 -81869.21013872 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5301.16546698 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46522757 eV energy without entropy = -846.47682344 energy(sigma->0) = -846.46909286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.4020040E-02 (-0.3060194E-03) number of electron 559.9999889 magnetization augmentation part 41.6717198 magnetization Broyden mixing: rms(total) = 0.93886E-02 rms(broyden)= 0.93798E-02 rms(prec ) = 0.12226E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5766 3.4061 2.4792 2.0425 1.1510 1.1510 0.8923 1.0327 1.0174 1.0174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45873.03679393 -Hartree energ DENC = -77780.61493472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59687057 PAW double counting = 82313.80971973 -81917.20482080 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5293.82164319 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46924761 eV energy without entropy = -846.48084348 energy(sigma->0) = -846.47311290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.4456337E-02 (-0.1119684E-03) number of electron 559.9999889 magnetization augmentation part 41.6690638 magnetization Broyden mixing: rms(total) = 0.35537E-02 rms(broyden)= 0.35477E-02 rms(prec ) = 0.55348E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6942 4.6770 2.7440 2.4955 1.0957 1.0957 1.0720 1.0720 0.9038 0.9038 0.8830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45873.03679393 -Hartree energ DENC = -77788.58540740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63375334 PAW double counting = 82404.50156279 -82007.90634336 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5285.88283010 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47370395 eV energy without entropy = -846.48529982 energy(sigma->0) = -846.47756924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2397424E-02 (-0.4219175E-04) number of electron 559.9999889 magnetization augmentation part 41.6681661 magnetization Broyden mixing: rms(total) = 0.37788E-02 rms(broyden)= 0.37776E-02 rms(prec ) = 0.44705E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7207 5.3073 2.8420 2.4745 1.0462 1.0462 1.2238 1.0339 1.0339 1.1302 0.8947 0.8947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45873.03679393 -Hartree energ DENC = -77793.08788182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63818004 PAW double counting = 82428.03555135 -82031.44365421 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5281.38385753 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47610137 eV energy without entropy = -846.48769724 energy(sigma->0) = -846.47996666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1103520E-02 (-0.2498990E-04) number of electron 559.9999889 magnetization augmentation part 41.6683655 magnetization Broyden mixing: rms(total) = 0.26039E-02 rms(broyden)= 0.26017E-02 rms(prec ) = 0.30607E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7097 5.6172 2.8383 2.4571 1.3510 1.2193 1.2193 1.0099 1.0099 1.0549 1.0549 0.8423 0.8423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45873.03679393 -Hartree energ DENC = -77794.37294690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63248799 PAW double counting = 82413.52267367 -82016.93150298 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5280.09347746 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47720489 eV energy without entropy = -846.48880076 energy(sigma->0) = -846.48107018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2499 total energy-change (2. order) :-0.6622072E-03 (-0.3315412E-05) number of electron 559.9999889 magnetization augmentation part 41.6685712 magnetization Broyden mixing: rms(total) = 0.14141E-02 rms(broyden)= 0.14138E-02 rms(prec ) = 0.17862E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8503 6.7343 3.1346 2.4966 2.4966 0.9724 0.9724 1.1862 1.1862 1.0452 1.0452 0.8859 0.9493 0.9493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45873.03679393 -Hartree energ DENC = -77795.03073918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63016955 PAW double counting = 82402.78892434 -82006.19822134 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5279.43356126 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47786710 eV energy without entropy = -846.48946297 energy(sigma->0) = -846.48173239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2733 total energy-change (2. order) :-0.5733458E-03 (-0.4234049E-05) number of electron 559.9999889 magnetization augmentation part 41.6689133 magnetization Broyden mixing: rms(total) = 0.69135E-03 rms(broyden)= 0.69050E-03 rms(prec ) = 0.84852E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8450 7.0803 3.3807 2.5739 2.5002 0.9902 0.9902 1.2004 1.2004 1.0152 1.0152 0.8594 0.8594 1.0824 1.0824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45873.03679393 -Hartree energ DENC = -77795.76924842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62785333 PAW double counting = 82396.06218551 -81999.47211350 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5278.69267816 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47844045 eV energy without entropy = -846.49003631 energy(sigma->0) = -846.48230574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2526 total energy-change (2. order) :-0.1005864E-03 (-0.2801865E-05) number of electron 559.9999889 magnetization augmentation part 41.6686710 magnetization Broyden mixing: rms(total) = 0.62604E-03 rms(broyden)= 0.62503E-03 rms(prec ) = 0.70886E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8105 7.3168 3.5017 2.8041 2.4800 1.2544 1.2544 0.9872 0.9872 1.1965 0.9114 0.9114 1.0159 1.0159 0.8326 0.6882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45873.03679393 -Hartree energ DENC = -77795.91464478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62992427 PAW double counting = 82397.26542109 -82000.67541547 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5278.54938694 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47854103 eV energy without entropy = -846.49013690 energy(sigma->0) = -846.48240632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.4489742E-04 (-0.3488984E-06) number of electron 559.9999889 magnetization augmentation part 41.6687757 magnetization Broyden mixing: rms(total) = 0.53834E-03 rms(broyden)= 0.53830E-03 rms(prec ) = 0.58815E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8319 7.4951 3.7841 2.8282 2.4576 1.7267 0.9680 0.9680 1.1992 1.1992 0.9982 0.9982 1.0582 1.0582 0.8562 0.8575 0.8575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45873.03679393 -Hartree energ DENC = -77795.97234551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63018995 PAW double counting = 82396.82929476 -82000.23817286 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5278.49311307 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47858593 eV energy without entropy = -846.49018180 energy(sigma->0) = -846.48245122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2407486E-04 (-0.2255661E-06) number of electron 559.9999889 magnetization augmentation part 41.6688252 magnetization Broyden mixing: rms(total) = 0.25320E-03 rms(broyden)= 0.25310E-03 rms(prec ) = 0.28688E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8938 7.7909 4.5850 2.9219 2.5023 2.1787 0.9853 0.9853 1.2271 1.2271 1.0551 1.0551 1.0466 1.0278 0.8448 0.8448 0.9589 0.9589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45873.03679393 -Hartree energ DENC = -77796.02207371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63058050 PAW double counting = 82398.98303100 -82002.39127755 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5278.44443105 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47861001 eV energy without entropy = -846.49020587 energy(sigma->0) = -846.48247529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.8947231E-05 (-0.1651033E-06) number of electron 559.9999889 magnetization augmentation part 41.6688252 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45873.03679393 -Hartree energ DENC = -77796.07520701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63144678 PAW double counting = 82399.57338110 -82002.98146222 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5278.39233839 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47861895 eV energy without entropy = -846.49021482 energy(sigma->0) = -846.48248424 -------------------------------------------------------------------------------------------------------- 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 -90.3069 2 -90.2989 3 -90.2336 4 -89.9499 5 -90.0735 6 -90.2189 7 -90.3999 8 -90.1924 9 -90.2439 10 -90.2826 11 -89.9221 12 -90.4427 13 -90.2065 14 -90.3328 15 -90.4559 16 -90.2809 17 -91.2138 18 -89.9632 19 -90.3973 20 -90.1908 21 -90.4934 22 -90.2469 23 -90.1755 24 -90.7370 25 -89.9421 26 -90.5805 27 -90.1848 28 -91.2436 29 -90.8386 30 -90.6394 31 -90.8137 32 -75.4362 33 -76.3109 34 -76.1502 35 -76.0093 36 -76.4500 37 -76.1232 38 -76.1436 39 -75.8979 40 -76.0576 41 -76.2374 42 -76.0668 43 -75.7190 44 -76.1945 45 -76.3215 46 -76.1962 47 -76.7757 48 -75.4647 49 -75.9906 50 -76.1033 51 -76.1348 52 -76.4174 53 -76.2268 54 -76.1582 55 -76.2045 56 -76.0454 57 -76.3249 58 -76.0465 59 -76.3568 60 -76.1255 61 -76.0788 62 -76.5928 63 -75.4647 64 -76.5056 65 -76.1325 66 -76.9487 67 -76.5014 68 -76.4350 69 -76.1180 70 -76.6357 71 -76.0690 72 -76.3875 73 -76.0531 74 -76.5748 75 -76.2739 76 -76.7682 77 -76.2892 78 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----------------------------------------------------------------------------------- 1.24038 1.25116 9.04017 0.015526 0.072943 0.061476 3.63426 1.19171 7.19257 -0.080861 -0.055120 -0.079262 2.94632 0.85416 14.25672 0.015355 0.043483 0.087113 0.97123 3.85722 3.50329 -0.011921 -0.027989 -0.030169 0.90298 3.70573 10.83359 -0.051728 0.505330 -0.571521 3.41744 3.59745 5.35298 -0.005003 0.008321 -0.086111 3.35662 3.37802 12.57125 -0.027412 -0.122470 -0.188252 1.24822 6.13428 8.94548 -0.102320 -0.231714 0.213722 3.69168 6.06675 7.18110 -0.035643 0.005180 0.028689 3.25563 5.74686 14.50626 0.164514 -0.053475 0.203348 1.09875 8.71490 3.43082 -0.002445 -0.011714 -0.045606 0.85291 8.51974 10.85694 0.393570 -0.141800 -0.023228 3.49687 8.47842 5.34982 -0.012938 -0.032686 -0.091500 3.36368 8.16723 12.63399 0.021491 0.027607 -0.018729 6.08082 1.67149 9.05690 0.015019 -0.053977 -0.222894 8.46497 0.94761 7.21716 0.075320 -0.026431 -0.117283 7.93114 1.18289 14.44789 -0.076113 0.038191 0.053553 5.80672 3.57953 3.47663 0.042680 -0.015663 -0.019254 5.83939 4.12208 10.79654 -0.327440 0.848446 -0.242703 8.24510 3.37049 5.37307 0.016594 0.058393 -0.090409 8.16156 3.43744 12.55181 0.056402 0.014551 0.051678 6.15272 6.59847 9.01979 -0.062546 -0.083264 0.103317 8.52731 5.87548 7.14392 0.060971 0.014788 0.011934 7.96846 6.39443 15.24053 0.421179 0.148393 0.001465 5.87792 8.45681 3.45466 0.041251 -0.006763 -0.009918 5.74215 8.99612 10.84903 0.294617 -0.636971 0.540149 8.34349 8.26946 5.30158 -0.001121 0.012371 -0.113476 8.19179 8.34189 12.75561 0.057094 -0.058552 0.047365 9.40954 3.76748 15.24703 -0.048095 0.073837 0.001821 5.28670 2.10111 15.21438 0.019563 -0.327963 -0.253223 5.62793 4.95375 16.36220 -1.164375 0.219077 -0.713988 0.68906 0.15158 2.41805 -0.011031 -0.017430 0.022219 0.78567 0.28331 10.26951 -0.121674 -0.002338 -0.056232 2.92915 2.34931 6.28508 0.005409 0.007386 0.036797 2.93521 1.81735 12.93184 -0.016649 -0.017370 0.005222 1.49618 2.62137 2.51760 0.004482 0.039014 0.012594 1.51343 2.69829 9.71899 -0.029549 -0.155949 -0.068328 4.06631 4.77389 6.27283 0.021199 -0.068385 -0.005471 3.48809 4.25100 13.94011 0.111508 0.004962 0.119009 4.52441 3.01355 4.30959 0.031108 -0.021672 0.015153 4.36128 3.65678 11.25752 -0.537915 -0.665771 1.296373 2.16173 4.24702 4.55125 -0.039280 0.021065 0.022059 1.92369 3.96478 12.03246 0.040746 -0.008873 -0.022793 2.59657 0.68791 8.34404 0.023922 -0.004851 -0.014254 1.47065 0.69062 14.93402 0.027994 0.002103 -0.067599 0.12807 1.41329 7.87155 -0.035776 0.027510 -0.023659 8.73502 2.24493 15.42461 -0.056431 0.008127 0.008088 0.48642 5.07362 2.56712 -0.004987 -0.017146 0.025969 0.68239 5.13945 10.10047 -0.277778 0.166402 -0.464502 2.99592 7.23511 6.28094 -0.014863 0.046895 -0.003194 3.69858 6.70285 13.23723 0.266904 -0.095755 0.228647 1.60715 7.43449 2.49554 0.003341 0.003002 0.023848 1.39514 7.58721 9.65202 -0.032291 0.135395 0.055718 4.10124 9.67208 6.28252 0.020302 -0.025635 0.026317 3.66155 9.20021 13.85318 0.015542 0.007067 -0.007119 4.63566 7.89038 4.34491 0.011866 0.003189 0.035145 4.27747 8.48321 11.32740 0.109597 -0.057678 -0.006590 2.26703 9.11407 4.49902 -0.016199 0.024691 0.035848 1.81434 8.41631 12.17416 0.050495 -0.099810 -0.039067 2.69151 5.62938 8.39388 0.060244 0.022918 -0.064003 0.27148 6.26216 7.65740 -0.009404 0.065342 -0.071625 8.99703 5.24209 15.91906 -0.098608 -0.082081 -0.056792 5.42859 9.62889 2.44543 0.011092 -0.012839 0.015467 5.59987 0.78541 10.34024 0.077441 -0.052853 0.243022 7.95691 1.90265 6.00586 -0.027681 0.023320 0.043033 7.64615 1.95339 13.02586 0.030425 0.021674 0.001381 6.33020 2.31104 2.53359 -0.014587 0.025309 0.010748 6.41125 3.16724 9.60722 0.088152 -0.047075 0.202702 8.55761 4.33848 6.64003 -0.012662 -0.085100 -0.028304 8.98429 4.17349 13.72568 0.006624 0.004188 -0.023482 9.49345 3.21236 4.35201 0.048836 -0.031718 0.005167 9.21417 3.18482 11.40914 1.063051 -0.325864 -1.727388 6.97112 3.95283 4.55476 -0.041398 0.013691 0.017849 6.87024 4.24534 12.05210 0.039012 0.000627 0.005165 7.38561 0.95345 8.42688 -0.092363 0.026598 0.085507 6.50489 0.94914 15.24566 -0.005895 0.148903 -0.002728 4.94423 1.81539 7.91366 0.079882 0.017812 0.091553 3.83360 1.45198 15.51115 -0.094658 -0.043306 -0.071212 5.39188 4.76836 2.47371 -0.007319 -0.004300 -0.005584 5.71996 5.64559 10.25988 -0.186323 0.063051 -0.333181 8.04192 6.78240 5.88734 -0.033473 0.038473 0.008566 8.16401 6.99920 13.71316 0.102200 0.098006 -0.124210 6.37031 7.17392 2.51569 0.011734 0.019746 0.016765 6.31022 8.09821 9.62411 -0.003215 0.125710 -0.040141 8.65981 9.20799 6.59356 0.011123 -0.023471 0.024597 8.64175 9.53242 13.90506 0.010165 0.008444 -0.000955 9.59077 8.13619 4.28109 0.060588 -0.027576 0.022793 9.11864 8.07752 11.38299 -0.763921 0.395889 1.682539 7.07350 8.86620 4.48648 -0.050966 0.039036 0.003227 6.74620 8.83360 12.16324 0.042275 -0.012154 0.005528 7.55532 6.06459 8.42570 -0.022533 -0.006858 0.001574 6.53596 5.63658 15.21700 0.439336 0.069093 -0.489825 5.06044 6.64361 7.82687 0.011570 0.022177 -0.039785 4.15511 5.71567 15.93183 0.518479 -0.282995 0.260587 5.48937 3.34894 16.20478 0.107513 -0.456568 -0.095095 5.27339 2.59870 13.64105 0.009460 -0.027166 -0.115446 8.07619 7.58398 16.36525 -0.084935 -0.092900 -0.057912 1.18218 3.56655 15.77478 0.081367 0.003870 0.008289 1.72845 6.27225 14.75169 0.273908 0.106489 0.190802 6.32440 5.02035 17.84989 -0.666209 0.610277 0.106868 3.84538 6.51785 18.54523 0.155963 -0.002334 -1.130995 0.99677 1.09538 2.51430 0.003180 -0.015902 -0.013671 1.93781 2.90544 1.70088 0.007581 -0.015476 -0.005328 0.92650 5.96792 2.56807 0.010044 0.010816 -0.011780 2.03831 7.68318 1.66149 0.000600 -0.016086 0.003047 5.76374 0.82128 2.53251 0.003176 -0.015067 -0.028352 6.70644 2.57656 1.67841 -0.000109 -0.011758 0.001779 5.76637 5.69054 2.53888 0.013484 0.017968 -0.012054 6.75992 7.42664 1.66255 0.003588 -0.019782 0.003110 5.99509 2.20924 13.09931 -0.003590 -0.032962 -0.013748 0.79171 0.13303 14.50615 -0.026916 -0.009670 0.006011 7.48284 8.34949 16.27622 0.028091 -0.011465 0.012635 1.45399 2.62738 15.81756 0.026537 -0.044593 0.005153 1.18966 5.96843 15.50009 0.086272 -0.081383 0.242539 7.28405 5.15441 17.95013 -0.192982 0.224856 -0.143851 4.68979 6.03165 18.62113 0.063464 0.075105 0.597278 3.78805 6.53976 17.54165 -0.397886 0.149409 1.103864 ----------------------------------------------------------------------------------- total drift: 0.072767 0.063558 0.000570 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.4786189527 eV energy without entropy= -846.4902148196 energy(sigma->0) = -846.48248424 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.984 0.500 2.115 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.530 2.151 6 0.619 0.975 0.509 2.103 7 0.605 0.926 0.473 2.004 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.617 0.949 0.476 2.042 11 0.627 0.983 0.505 2.115 12 0.620 0.981 0.515 2.116 13 0.619 0.975 0.508 2.102 14 0.622 0.983 0.514 2.118 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.950 0.474 2.044 18 0.629 0.982 0.501 2.112 19 0.623 0.987 0.519 2.129 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 0.620 0.947 0.470 2.038 25 0.629 0.982 0.500 2.112 26 0.616 0.966 0.502 2.084 27 0.617 0.981 0.518 2.116 28 0.601 0.898 0.437 1.936 29 0.624 0.957 0.474 2.055 30 0.628 0.980 0.498 2.106 31 0.618 0.952 0.478 2.048 32 1.239 2.972 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.978 0.006 4.220 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.235 3.007 0.006 4.248 40 1.235 2.990 0.006 4.230 41 1.234 2.976 0.005 4.215 42 1.234 2.991 0.005 4.230 43 1.238 3.006 0.006 4.249 44 1.235 2.991 0.006 4.232 45 1.240 2.969 0.010 4.219 46 1.230 3.005 0.005 4.240 47 1.236 2.959 0.006 4.201 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.234 2.987 0.006 4.226 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 2.989 0.007 4.236 56 1.235 2.991 0.006 4.231 57 1.232 2.998 0.005 4.236 58 1.234 2.992 0.005 4.231 59 1.233 2.991 0.005 4.229 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.944 0.006 4.192 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.991 0.007 4.240 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.997 0.007 4.244 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 4.242 75 1.232 3.005 0.005 4.242 76 1.241 2.949 0.007 4.197 77 1.231 3.005 0.005 4.241 78 1.244 2.970 0.008 4.222 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 1.229 2.973 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 4.189 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.204 89 1.233 2.995 0.005 4.233 90 1.230 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.242 2.996 0.007 4.244 93 1.231 3.007 0.005 4.242 94 1.234 2.942 0.005 4.181 95 1.233 3.007 0.005 4.245 96 1.245 2.985 0.010 4.240 97 1.244 2.952 0.011 4.207 98 1.246 2.959 0.011 4.216 99 1.242 2.963 0.010 4.216 100 1.236 2.966 0.010 4.212 101 1.255 2.914 0.015 4.184 102 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 0.151 0.006 0.000 0.158 115 0.149 0.006 0.000 0.155 116 0.156 0.006 0.000 0.162 117 0.147 0.005 0.000 0.153 -------------------------------------------------- tot 108.11 239.26 16.10 363.47 total amount of memory used by VASP MPI-rank0 426152. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12086. 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): 1048.651 User time (sec): 861.299 System time (sec): 187.352 Elapsed time (sec): 1049.824 Maximum memory used (kb): 943696. Average memory used (kb): N/A Minor page faults: 297627 Major page faults: 0 Voluntary context switches: 23265