vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from svn 13539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2021.06.20 09:02:44 running on 4 total cores distrk: each k-point on 4 cores, 1 groups distr: one band on NCORE= 1 cores, 4 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE Si 05Jan2001 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 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] = [ 7.94, 16.07] = [ 17.64, 72.34] Ry Optimized for a Real-space Cutoff 1.55 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 7.937 159.560 0.97E-04 0.31E-03 0.13E-06 0 7 7.937 115.863 0.95E-04 0.31E-03 0.13E-06 1 7 7.937 88.339 0.40E-03 0.66E-03 0.12E-06 1 7 7.937 48.592 0.39E-03 0.64E-03 0.12E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 7.87, 16.08] = [ 17.33, 72.37] Ry Optimized for a Real-space Cutoff 1.85 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 7.867 18.925 0.30E-03 0.75E-03 0.10E-05 0 9 7.867 11.611 0.29E-03 0.73E-03 0.99E-06 1 8 7.867 4.196 0.27E-03 0.13E-02 0.91E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0052 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0868 (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 0.064 0.130 0.602- 13 2.35 100 2.38 4 2.39 5 2.40 2 0.188 0.125 0.404- 6 2.35 14 2.35 3 2.36 35 2.36 3 0.063 0.125 0.339- 2 2.36 98 2.36 15 2.36 7 2.36 4 0.190 0.133 0.669- 8 2.33 33 2.36 16 2.37 1 2.39 5 0.063 0.001 0.538- 6 2.39 102 2.39 25 2.39 1 2.40 6 0.188 0.000 0.470- 37 2.31 26 2.35 2 2.35 5 2.39 7 0.063 0.000 0.273- 3 2.36 27 2.36 8 0.136 0.004 0.712- 104 2.29 28 2.32 4 2.33 9 0.064 0.375 0.606- 13 2.37 21 2.37 108 2.38 12 2.39 10 0.188 0.375 0.404- 14 2.35 22 2.35 11 2.36 43 2.36 11 0.063 0.375 0.339- 10 2.36 106 2.36 23 2.36 15 2.36 12 0.194 0.366 0.669- 24 2.32 16 2.37 41 2.39 9 2.39 13 0.063 0.254 0.535- 1 2.35 14 2.35 110 2.36 9 2.37 14 0.188 0.250 0.470- 45 2.35 10 2.35 2 2.35 13 2.35 15 0.063 0.250 0.273- 3 2.36 11 2.36 16 0.229 0.249 0.738- 48 2.35 12 2.37 4 2.37 17 0.062 0.624 0.603- 29 2.36 21 2.37 20 2.37 116 2.41 18 0.188 0.625 0.404- 22 2.35 30 2.35 19 2.36 51 2.36 19 0.063 0.625 0.339- 18 2.36 114 2.36 31 2.36 23 2.36 20 0.192 0.623 0.665- 32 2.32 24 2.33 17 2.37 49 2.41 21 0.063 0.498 0.538- 17 2.37 9 2.37 22 2.39 118 2.39 22 0.188 0.500 0.470- 53 2.32 18 2.35 10 2.35 21 2.39 23 0.063 0.500 0.273- 11 2.36 19 2.36 24 0.257 0.496 0.701- 12 2.32 20 2.33 56 2.33 25 0.062 0.869 0.599- 29 2.33 28 2.36 124 2.38 5 2.39 26 0.188 0.875 0.404- 6 2.35 30 2.35 27 2.36 59 2.36 27 0.063 0.875 0.339- 26 2.36 122 2.36 31 2.36 7 2.36 28 0.186 0.876 0.665- 8 2.32 32 2.34 25 2.36 57 2.38 29 0.063 0.746 0.534- 25 2.33 30 2.35 126 2.35 17 2.36 30 0.188 0.750 0.470- 29 2.35 26 2.35 18 2.35 61 2.35 31 0.063 0.750 0.273- 19 2.36 27 2.36 32 0.257 0.750 0.702- 20 2.32 64 2.33 28 2.34 33 0.312 0.120 0.600- 37 2.32 4 2.36 36 2.37 45 2.38 34 0.438 0.125 0.404- 38 2.35 46 2.35 35 2.36 67 2.36 35 0.313 0.125 0.339- 2 2.36 34 2.36 39 2.36 47 2.36 36 0.439 0.125 0.664- 40 2.34 48 2.34 65 2.36 33 2.37 37 0.312 0.001 0.531- 6 2.31 38 2.32 33 2.32 57 2.33 38 0.438 0.000 0.470- 37 2.32 34 2.35 58 2.35 69 2.38 39 0.313 0.000 0.273- 35 2.36 59 2.36 40 0.500 0.997 0.705- 72 2.32 60 2.34 36 2.34 41 0.313 0.375 0.596- 53 2.35 45 2.35 44 2.39 12 2.39 42 0.438 0.375 0.404- 46 2.35 54 2.35 43 2.36 75 2.36 43 0.313 0.375 0.339- 10 2.36 42 2.36 47 2.36 55 2.36 44 0.434 0.384 0.668- 48 2.32 56 2.37 73 2.38 41 2.39 45 0.312 0.246 0.535- 14 2.35 41 2.35 46 2.36 33 2.38 46 0.438 0.250 0.470- 34 2.35 42 2.35 77 2.36 45 2.36 47 0.313 0.250 0.273- 35 2.36 43 2.36 48 0.374 0.253 0.703- 44 2.32 36 2.34 16 2.35 49 0.316 0.627 0.595- 61 2.34 53 2.34 52 2.35 20 2.41 50 0.438 0.625 0.404- 54 2.35 62 2.35 51 2.36 83 2.36 51 0.313 0.625 0.339- 18 2.36 50 2.36 55 2.36 63 2.36 52 0.431 0.624 0.669- 49 2.35 64 2.38 56 2.39 81 2.39 53 0.313 0.500 0.532- 54 2.32 22 2.32 49 2.34 41 2.35 54 0.438 0.500 0.470- 53 2.32 50 2.35 42 2.35 85 2.39 55 0.313 0.500 0.273- 43 2.36 51 2.36 56 0.401 0.502 0.737- 24 2.33 44 2.37 52 2.39 57 0.313 0.882 0.600- 37 2.33 60 2.36 28 2.38 61 2.38 58 0.438 0.875 0.404- 38 2.35 62 2.35 59 2.36 91 2.36 59 0.313 0.875 0.339- 26 2.36 58 2.36 39 2.36 63 2.36 60 0.436 0.868 0.668- 40 2.34 57 2.36 64 2.37 89 2.40 61 0.313 0.755 0.534- 49 2.34 62 2.35 30 2.35 57 2.38 62 0.438 0.750 0.470- 61 2.35 58 2.35 50 2.35 93 2.36 63 0.313 0.750 0.273- 51 2.36 59 2.36 64 0.401 0.748 0.735- 32 2.33 60 2.37 52 2.38 65 0.564 0.132 0.599- 77 2.33 68 2.36 36 2.36 69 2.39 66 0.688 0.125 0.404- 70 2.35 78 2.35 67 2.36 99 2.36 67 0.563 0.125 0.339- 34 2.36 66 2.36 71 2.36 79 2.36 68 0.684 0.118 0.669- 80 2.34 65 2.36 72 2.37 97 2.40 69 0.563 0.000 0.537- 38 2.38 70 2.39 65 2.39 89 2.40 70 0.688 0.000 0.470- 101 2.33 90 2.35 66 2.35 69 2.39 71 0.563 0.000 0.273- 67 2.36 91 2.36 72 0.646 0.999 0.735- 40 2.32 68 2.37 92 2.39 73 0.563 0.377 0.605- 85 2.37 77 2.37 44 2.38 76 2.38 74 0.688 0.375 0.404- 78 2.35 86 2.35 75 2.36 107 2.36 75 0.563 0.375 0.339- 42 2.36 74 2.36 79 2.36 87 2.36 76 0.694 0.383 0.667- 80 2.33 105 2.37 88 2.38 73 2.38 77 0.563 0.256 0.535- 65 2.33 78 2.35 46 2.36 73 2.37 78 0.688 0.250 0.470- 66 2.35 74 2.35 77 2.35 109 2.36 79 0.563 0.250 0.273- 67 2.36 75 2.36 80 0.746 0.249 0.703- 112 2.32 76 2.33 68 2.34 81 0.562 0.625 0.607- 85 2.38 93 2.39 52 2.39 84 2.40 82 0.688 0.625 0.404- 86 2.35 94 2.35 83 2.36 115 2.36 83 0.563 0.625 0.339- 50 2.36 82 2.36 87 2.36 95 2.36 84 0.694 0.623 0.669- 113 2.36 88 2.40 81 2.40 96 2.46 85 0.562 0.501 0.538- 73 2.37 81 2.38 54 2.39 86 2.40 86 0.688 0.500 0.470- 117 2.33 82 2.35 74 2.35 85 2.40 87 0.563 0.500 0.273- 75 2.36 83 2.36 88 0.726 0.501 0.737- 120 2.34 76 2.38 84 2.40 89 0.563 0.870 0.601- 93 2.35 92 2.37 69 2.40 60 2.40 90 0.688 0.875 0.404- 70 2.35 94 2.35 91 2.36 123 2.36 91 0.563 0.875 0.339- 58 2.36 90 2.36 71 2.36 95 2.36 92 0.685 0.877 0.670- 89 2.37 121 2.39 72 2.39 96 2.43 93 0.562 0.746 0.536- 89 2.35 62 2.36 94 2.37 81 2.39 94 0.688 0.750 0.470- 82 2.35 90 2.35 125 2.35 93 2.37 95 0.563 0.750 0.273- 83 2.36 91 2.36 96 0.729 0.752 0.734- 128 2.42 92 2.43 84 2.46 97 0.812 0.119 0.603- 101 2.34 100 2.37 109 2.39 68 2.40 98 0.938 0.125 0.404- 102 2.35 110 2.35 3 2.36 99 2.36 99 0.813 0.125 0.339- 66 2.36 98 2.36 103 2.36 111 2.36 100 0.938 0.128 0.669- 104 2.35 112 2.36 97 2.37 1 2.38 101 0.813 0.000 0.533- 102 2.33 70 2.33 121 2.33 97 2.34 102 0.938 0.000 0.470- 101 2.33 98 2.35 122 2.35 5 2.39 103 0.813 0.000 0.273- 99 2.36 123 2.36 104 0.988 0.000 0.719- 8 2.29 124 2.35 100 2.35 105 0.813 0.374 0.595- 109 2.34 117 2.35 76 2.37 108 2.38 106 0.938 0.375 0.404- 110 2.35 118 2.35 11 2.36 107 2.36 107 0.813 0.375 0.339- 74 2.36 106 2.36 111 2.36 119 2.36 108 0.933 0.369 0.667- 120 2.32 112 2.35 105 2.38 9 2.38 109 0.813 0.245 0.535- 105 2.34 110 2.35 78 2.36 97 2.39 110 0.938 0.250 0.470- 98 2.35 106 2.35 109 2.35 13 2.36 111 0.813 0.250 0.273- 99 2.36 107 2.36 112 0.892 0.249 0.729- 80 2.32 108 2.35 100 2.36 113 0.811 0.629 0.596- 125 2.34 84 2.36 117 2.37 116 2.40 114 0.938 0.625 0.404- 118 2.35 126 2.35 19 2.36 115 2.36 115 0.813 0.625 0.339- 82 2.36 114 2.36 119 2.36 127 2.36 116 0.932 0.630 0.668- 120 2.34 113 2.40 17 2.41 128 2.53 117 0.813 0.501 0.532- 86 2.33 118 2.33 105 2.35 113 2.37 118 0.938 0.500 0.470- 117 2.33 114 2.35 106 2.35 21 2.39 119 0.813 0.500 0.273- 107 2.36 115 2.36 120 0.870 0.498 0.701- 108 2.32 88 2.34 116 2.34 121 0.811 0.882 0.603- 101 2.33 124 2.38 92 2.39 125 2.39 122 0.938 0.875 0.404- 102 2.35 126 2.35 123 2.36 27 2.36 123 0.813 0.875 0.339- 90 2.36 122 2.36 103 2.36 127 2.36 124 0.938 0.874 0.668- 104 2.35 25 2.38 121 2.38 128 2.45 125 0.812 0.757 0.535- 113 2.34 94 2.35 126 2.36 121 2.39 126 0.938 0.750 0.470- 29 2.35 114 2.35 122 2.35 125 2.36 127 0.813 0.750 0.273- 115 2.36 123 2.36 128 0.887 0.757 0.737- 96 2.42 124 2.45 116 2.53 129 0.728 0.752 0.870- 131 1.52 130 1.53 133 1.54 130 0.768 0.664 0.890- 129 1.53 131 0.630 0.746 0.877- 129 1.52 132 0.874 0.778 0.823- 133 0.750 0.810 0.928- 129 1.54 LATTYP: Found a simple tetragonal cell. ALAT = 15.3610800000 C/A-ratio = 1.3581024251 Lattice vectors: A1 = ( 15.3610800000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 15.3610800000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 20.8619200000) 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 : 4922.6366 direct lattice vectors reciprocal lattice vectors 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000 0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227 length of vectors 15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227 position of ions in fractional coordinates (direct lattice) 0.063637330 0.130428470 0.602058000 0.187610470 0.125264330 0.404498190 0.062610470 0.125264330 0.338704140 0.190031020 0.133064150 0.668920150 0.062740530 0.000741760 0.537673730 0.187610470 0.000264330 0.469530800 0.062610470 0.000264330 0.272861330 0.136185240 0.003504800 0.711927550 0.064020950 0.374505610 0.605759960 0.187610470 0.375264330 0.404498190 0.062610470 0.375264330 0.338704140 0.193675110 0.366202030 0.668956800 0.062803810 0.253636030 0.534962270 0.187610470 0.250264330 0.469530800 0.062610470 0.250264330 0.272861330 0.229268520 0.249102190 0.738322030 0.062054760 0.623791650 0.603436500 0.187610470 0.625264330 0.404498190 0.062610470 0.625264330 0.338704140 0.191605840 0.623385960 0.665457600 0.062785940 0.498334280 0.537669200 0.187610470 0.500264330 0.469530800 0.062610470 0.500264330 0.272861330 0.257055930 0.495963170 0.701455250 0.062073150 0.869215570 0.599261150 0.187610470 0.875264330 0.404498190 0.062610470 0.875264330 0.338704140 0.186453600 0.875533660 0.665452160 0.062715180 0.745641780 0.534146400 0.187610470 0.750264330 0.469530800 0.062610470 0.750264330 0.272861330 0.256561040 0.750199790 0.702284360 0.311546150 0.119617590 0.600180520 0.437610470 0.125264330 0.404498190 0.312610470 0.125264330 0.338704140 0.438784930 0.125275630 0.664242760 0.312346210 0.000813040 0.531434430 0.437610470 0.000264330 0.469530800 0.312610470 0.000264330 0.272861330 0.500111550 0.996923470 0.704701220 0.313094040 0.374578570 0.595695920 0.437610470 0.375264330 0.404498190 0.312610470 0.375264330 0.338704140 0.433591670 0.383682790 0.667655180 0.312123760 0.246358000 0.534566540 0.437610470 0.250264330 0.469530800 0.312610470 0.250264330 0.272861330 0.374489290 0.253175300 0.703038680 0.315951310 0.626507820 0.595077990 0.437610470 0.625264330 0.404498190 0.312610470 0.625264330 0.338704140 0.431099390 0.624119140 0.669379560 0.312872650 0.500380500 0.531983280 0.437610470 0.500264330 0.469530800 0.312610470 0.500264330 0.272861330 0.401121580 0.501915850 0.736714640 0.313427920 0.881610180 0.600257080 0.437610470 0.875264330 0.404498190 0.312610470 0.875264330 0.338704140 0.435799190 0.868135120 0.667924900 0.312839990 0.754733730 0.534477180 0.437610470 0.750264330 0.469530800 0.312610470 0.750264330 0.272861330 0.401444450 0.748146020 0.734517710 0.564149770 0.131906210 0.598927630 0.687610470 0.125264330 0.404498190 0.562610470 0.125264330 0.338704140 0.684267720 0.117866150 0.668589900 0.562539980 0.000398980 0.537328300 0.687610470 0.000264330 0.469530800 0.562610470 0.000264330 0.272861330 0.645656400 0.999106200 0.735128950 0.563289030 0.377214160 0.605289440 0.687610470 0.375264330 0.404498190 0.562610470 0.375264330 0.338704140 0.693513510 0.382846180 0.667338460 0.562843800 0.255954780 0.534749240 0.687610470 0.250264330 0.469530800 0.562610470 0.250264330 0.272861330 0.745532390 0.248982680 0.702920700 0.562032170 0.624638870 0.607080640 0.687610470 0.625264330 0.404498190 0.562610470 0.625264330 0.338704140 0.693591320 0.622740980 0.669006140 0.562255810 0.501497240 0.537899390 0.687610470 0.500264330 0.469530800 0.562610470 0.500264330 0.272861330 0.725536130 0.501000170 0.736913650 0.562706110 0.870332630 0.600933970 0.687610470 0.875264330 0.404498190 0.562610470 0.875264330 0.338704140 0.685393790 0.877247630 0.669793800 0.562421480 0.746014330 0.535529890 0.687610470 0.750264330 0.469530800 0.562610470 0.750264330 0.272861330 0.728973950 0.752170440 0.733678300 0.812348300 0.119376220 0.602568470 0.937610470 0.125264330 0.404498190 0.812610470 0.125264330 0.338704140 0.937902890 0.127544530 0.668530140 0.812624530 0.000311080 0.532760180 0.937610470 0.000264330 0.469530800 0.812610470 0.000264330 0.272861330 0.987636760 0.000275280 0.719276140 0.812521310 0.374298360 0.595040650 0.937610470 0.375264330 0.404498190 0.812610470 0.375264330 0.338704140 0.932936000 0.369081670 0.666885660 0.812966820 0.245235860 0.535083720 0.937610470 0.250264330 0.469530800 0.812610470 0.250264330 0.272861330 0.891958270 0.248690030 0.729484110 0.810692600 0.629072290 0.595744560 0.937610470 0.625264330 0.404498190 0.812610470 0.625264330 0.338704140 0.932372310 0.629798560 0.668067870 0.812582670 0.501265330 0.532436210 0.937610470 0.500264330 0.469530800 0.812610470 0.500264330 0.272861330 0.869956230 0.498449500 0.701376560 0.811025880 0.881792210 0.602571330 0.937610470 0.875264330 0.404498190 0.812610470 0.875264330 0.338704140 0.938381290 0.873670330 0.667616010 0.812261230 0.756588280 0.534788120 0.937610470 0.750264330 0.469530800 0.812610470 0.750264330 0.272861330 0.886646100 0.756713050 0.737413910 0.727883070 0.751665160 0.870164560 0.768071740 0.664247230 0.889724780 0.629587970 0.745838350 0.876543960 0.874454910 0.778349260 0.822659450 0.749936080 0.809802570 0.927823880 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 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 131 131 132 132 133 133 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Space group operators: irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z 1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 328 number of dos NEDOS = 301 number of ions NIONS = 133 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 302400 max r-space proj IRMAX = 1686 max aug-charges IRDMAX= 2253 dimension x,y,z NGX = 60 NGY = 60 NGZ = 84 dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 168 support grid NGXF= 120 NGYF= 120 NGZF= 168 ions per type = 129 4 NGX,Y,Z is equivalent to a cutoff of 6.49, 6.49, 6.69 a.u. NGXF,Y,Z is equivalent to a cutoff of 12.99, 12.99, 13.39 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 METAGGA= F non-selfconsistent MetaGGA calc. Electronic Relaxation 1 ENCUT = 250.0 eV 18.37 Ry 4.29 a.u. 19.80 19.80 26.90*2*pi/ulx,y,z ENINI = 250.0 initial cutoff ENAUG = 400.0 eV augmentation charge cutoff NELM = 60; 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 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= -0.539E-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 1.00 Ionic Valenz ZVAL = 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 NELECT = 520.0000 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 = 0.76E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 37.01 249.77 Fermi-wavevector in a.u.,A,eV,Ry = 0.773885 1.462431 8.148512 0.598899 Thomas-Fermi vector in A = 1.875825 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 68 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 : 250.00 volume of cell : 4922.64 direct lattice vectors reciprocal lattice vectors 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000 0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227 length of vectors 15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.06363733 0.13042847 0.60205800 0.18761047 0.12526433 0.40449819 0.06261047 0.12526433 0.33870414 0.19003102 0.13306415 0.66892015 0.06274053 0.00074176 0.53767373 0.18761047 0.00026433 0.46953080 0.06261047 0.00026433 0.27286133 0.13618524 0.00350480 0.71192755 0.06402095 0.37450561 0.60575996 0.18761047 0.37526433 0.40449819 0.06261047 0.37526433 0.33870414 0.19367511 0.36620203 0.66895680 0.06280381 0.25363603 0.53496227 0.18761047 0.25026433 0.46953080 0.06261047 0.25026433 0.27286133 0.22926852 0.24910219 0.73832203 0.06205476 0.62379165 0.60343650 0.18761047 0.62526433 0.40449819 0.06261047 0.62526433 0.33870414 0.19160584 0.62338596 0.66545760 0.06278594 0.49833428 0.53766920 0.18761047 0.50026433 0.46953080 0.06261047 0.50026433 0.27286133 0.25705593 0.49596317 0.70145525 0.06207315 0.86921557 0.59926115 0.18761047 0.87526433 0.40449819 0.06261047 0.87526433 0.33870414 0.18645360 0.87553366 0.66545216 0.06271518 0.74564178 0.53414640 0.18761047 0.75026433 0.46953080 0.06261047 0.75026433 0.27286133 0.25656104 0.75019979 0.70228436 0.31154615 0.11961759 0.60018052 0.43761047 0.12526433 0.40449819 0.31261047 0.12526433 0.33870414 0.43878493 0.12527563 0.66424276 0.31234621 0.00081304 0.53143443 0.43761047 0.00026433 0.46953080 0.31261047 0.00026433 0.27286133 0.50011155 0.99692347 0.70470122 0.31309404 0.37457857 0.59569592 0.43761047 0.37526433 0.40449819 0.31261047 0.37526433 0.33870414 0.43359167 0.38368279 0.66765518 0.31212376 0.24635800 0.53456654 0.43761047 0.25026433 0.46953080 0.31261047 0.25026433 0.27286133 0.37448929 0.25317530 0.70303868 0.31595131 0.62650782 0.59507799 0.43761047 0.62526433 0.40449819 0.31261047 0.62526433 0.33870414 0.43109939 0.62411914 0.66937956 0.31287265 0.50038050 0.53198328 0.43761047 0.50026433 0.46953080 0.31261047 0.50026433 0.27286133 0.40112158 0.50191585 0.73671464 0.31342792 0.88161018 0.60025708 0.43761047 0.87526433 0.40449819 0.31261047 0.87526433 0.33870414 0.43579919 0.86813512 0.66792490 0.31283999 0.75473373 0.53447718 0.43761047 0.75026433 0.46953080 0.31261047 0.75026433 0.27286133 0.40144445 0.74814602 0.73451771 0.56414977 0.13190621 0.59892763 0.68761047 0.12526433 0.40449819 0.56261047 0.12526433 0.33870414 0.68426772 0.11786615 0.66858990 0.56253998 0.00039898 0.53732830 0.68761047 0.00026433 0.46953080 0.56261047 0.00026433 0.27286133 0.64565640 0.99910620 0.73512895 0.56328903 0.37721416 0.60528944 0.68761047 0.37526433 0.40449819 0.56261047 0.37526433 0.33870414 0.69351351 0.38284618 0.66733846 0.56284380 0.25595478 0.53474924 0.68761047 0.25026433 0.46953080 0.56261047 0.25026433 0.27286133 0.74553239 0.24898268 0.70292070 0.56203217 0.62463887 0.60708064 0.68761047 0.62526433 0.40449819 0.56261047 0.62526433 0.33870414 0.69359132 0.62274098 0.66900614 0.56225581 0.50149724 0.53789939 0.68761047 0.50026433 0.46953080 0.56261047 0.50026433 0.27286133 0.72553613 0.50100017 0.73691365 0.56270611 0.87033263 0.60093397 0.68761047 0.87526433 0.40449819 0.56261047 0.87526433 0.33870414 0.68539379 0.87724763 0.66979380 0.56242148 0.74601433 0.53552989 0.68761047 0.75026433 0.46953080 0.56261047 0.75026433 0.27286133 0.72897395 0.75217044 0.73367830 0.81234830 0.11937622 0.60256847 0.93761047 0.12526433 0.40449819 0.81261047 0.12526433 0.33870414 0.93790289 0.12754453 0.66853014 0.81262453 0.00031108 0.53276018 0.93761047 0.00026433 0.46953080 0.81261047 0.00026433 0.27286133 0.98763676 0.00027528 0.71927614 0.81252131 0.37429836 0.59504065 0.93761047 0.37526433 0.40449819 0.81261047 0.37526433 0.33870414 0.93293600 0.36908167 0.66688566 0.81296682 0.24523586 0.53508372 0.93761047 0.25026433 0.46953080 0.81261047 0.25026433 0.27286133 0.89195827 0.24869003 0.72948411 0.81069260 0.62907229 0.59574456 0.93761047 0.62526433 0.40449819 0.81261047 0.62526433 0.33870414 0.93237231 0.62979856 0.66806787 0.81258267 0.50126533 0.53243621 0.93761047 0.50026433 0.46953080 0.81261047 0.50026433 0.27286133 0.86995623 0.49844950 0.70137656 0.81102588 0.88179221 0.60257133 0.93761047 0.87526433 0.40449819 0.81261047 0.87526433 0.33870414 0.93838129 0.87367033 0.66761601 0.81226123 0.75658828 0.53478812 0.93761047 0.75026433 0.46953080 0.81261047 0.75026433 0.27286133 0.88664610 0.75671305 0.73741391 0.72788307 0.75166516 0.87016456 0.76807174 0.66424723 0.88972478 0.62958797 0.74583835 0.87654396 0.87445491 0.77834926 0.82265945 0.74993608 0.80980257 0.92782388 position of ions in cartesian coordinates (Angst): 0.97753812 2.00352216 12.56008583 2.88189944 1.92419539 8.43860888 0.96176444 1.92419539 7.06601867 2.91908170 2.04400905 13.95495866 0.96376230 0.01139423 11.21690634 2.88189944 0.00406039 9.79531399 0.96176444 0.00406039 5.69241124 2.09195237 0.05383751 14.85217559 0.98343093 5.75281064 12.63731582 2.88189944 5.76446539 8.43860888 0.96176444 5.76446539 7.06601867 2.97505886 5.62525868 13.95572325 0.96473435 3.89612335 11.16034008 2.88189944 3.84433039 9.79531399 0.96176444 3.84433039 5.69241124 3.52181208 3.82647867 15.40281512 0.95322813 9.58211344 12.58884399 2.88189944 9.60473539 8.43860888 0.96176444 9.60473539 7.06601867 2.94327264 9.57588160 13.88272321 0.96445985 7.65495274 11.21681184 2.88189944 7.68460039 9.79531399 0.96176444 7.68460039 5.69241124 3.94865671 7.61852993 14.63370331 0.95351062 13.35208991 12.50173817 2.88189944 13.44500539 8.43860888 0.96176444 13.44500539 7.06601867 2.86412867 13.44914259 13.88260973 0.96337290 11.45386303 11.14331947 2.88189944 11.52487039 9.79531399 0.96176444 11.52487039 5.69241124 3.94105466 11.52387899 14.65100014 4.78568533 1.83745537 12.52091799 6.72216944 1.92419539 8.43860888 4.80203444 1.92419539 7.06601867 6.74021041 1.92436897 13.85737932 4.79797512 0.01248917 11.08674256 6.72216944 0.00406039 9.79531399 4.80203444 0.00406039 5.69241124 7.68225353 15.31382118 14.70142048 4.80946260 5.75393138 12.42736063 6.72216944 5.76446539 8.43860888 4.80203444 5.76446539 7.06601867 6.66043633 5.89378203 13.92856895 4.79455805 3.78432495 11.15208439 6.72216944 3.84433039 9.79531399 4.80203444 3.84433039 5.69241124 5.75255994 3.88904604 14.66673670 4.85335335 9.62383674 12.41446942 6.72216944 9.60473539 8.43860888 4.80203444 9.60473539 7.06601867 6.62215222 9.58714404 13.96454283 4.80606181 7.68638489 11.09819263 6.72216944 7.68460039 9.79531399 4.80203444 7.68460039 5.69241124 6.16166068 7.70996953 15.36928188 4.81459135 13.54248450 12.52251518 6.72216944 13.44500539 8.43860888 4.80203444 13.44500539 7.06601867 6.69434622 13.33549303 13.93419583 4.80556011 11.59352521 11.15022017 6.72216944 11.52487039 9.79531399 4.80203444 11.52487039 5.69241124 6.16662031 11.49233086 15.32344970 8.66594975 2.02622184 12.49478030 10.56243944 1.92419539 8.43860888 8.64230444 1.92419539 7.06601867 10.51109119 1.81055136 13.94806901 8.64122164 0.00612876 11.20970001 10.56243944 0.00406039 9.79531399 8.64230444 0.00406039 5.69241124 9.91797961 15.34735027 15.33620134 8.65272785 5.79441689 12.62749987 10.56243944 5.76446539 8.43860888 8.64230444 5.76446539 7.06601867 10.65311651 5.88093080 13.92196157 8.64588864 3.93174185 11.15589586 10.56243944 3.84433039 9.79531399 8.64230444 3.84433039 5.69241124 11.45218269 3.82464287 14.66427541 8.63342113 9.59512765 12.66486775 10.56243944 9.60473539 8.43860888 8.64230444 9.60473539 7.06601867 10.65431175 9.56597401 13.95675257 8.63685648 7.70353922 11.22161404 10.56243944 7.68460039 9.79531399 8.64230444 7.68460039 5.69241124 11.14501854 7.69590369 15.37343361 8.64377357 13.36924916 12.53663641 10.56243944 13.44500539 8.43860888 8.64230444 13.44500539 7.06601867 10.52838884 13.47547102 13.97318467 8.63940135 11.45958580 11.17218172 10.56243944 11.52487039 9.79531399 8.64230444 11.52487039 5.69241124 11.19782716 11.55415030 15.30593800 12.47854722 1.83374767 12.57073522 14.40270944 1.92419539 8.43860888 12.48257444 1.92419539 7.06601867 14.40720133 1.95922173 13.94682230 12.48279042 0.00477852 11.11440025 14.40270944 0.00406039 9.79531399 12.48257444 0.00406039 5.69241124 15.17116728 0.00422860 15.00548129 12.48120484 5.74962705 12.41369044 14.40270944 5.76446539 8.43860888 12.48257444 5.76446539 7.06601867 14.33090453 5.66949306 13.91251529 12.48804836 3.76708766 11.16287376 14.40270944 3.84433039 9.79531399 12.48257444 3.84433039 5.69241124 13.70144234 3.82014745 15.21843914 12.45311388 9.66322977 12.42837535 14.40270944 9.60473539 8.43860888 12.48257444 9.60473539 7.06601867 14.32224564 9.67438606 13.93717846 12.48214740 7.69997684 11.10764162 14.40270944 7.68460039 9.79531399 12.48257444 7.68460039 5.69241124 13.36346725 7.65672265 14.63206168 12.45823342 13.54528068 12.57079488 14.40270944 13.44500539 8.43860888 12.48257444 13.44500539 7.06601867 14.41455007 13.42051983 13.92775179 12.47720973 11.62201310 11.15670698 14.40270944 11.52487039 9.79531399 12.48257444 11.52487039 5.69241124 13.61984167 11.62392970 15.38387000 11.18107007 11.54638866 18.15330344 11.79841144 10.20355484 18.56136718 9.67115117 11.45688256 18.28638997 13.43257183 11.95628525 17.16225563 11.51982812 12.43944206 19.35618756 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 44177 maximum and minimum number of plane-waves per node : 44177 44177 maximum number of plane-waves: 44177 maximum index in each direction: IXMAX= 19 IYMAX= 19 IZMAX= 26 IXMIN= -19 IYMIN= -19 IZMIN= -26 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 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them WARNING: aliasing errors must be expected set NGZ to 108 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 170288. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12477. kBytes fftplans : 21749. kBytes grid : 46310. kBytes one-center: 408. kBytes wavefun : 59344. kBytes INWAV: cpu time 0.0001: real time 0.0001 Broyden mixing: mesh for mixing (old mesh) NGX = 39 NGY = 39 NGZ = 53 (NGX =120 NGY =120 NGZ =168) gives a total of 80613 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 520.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1595 Maximum index for augmentation-charges 519 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.104 Maximum number of real-space cells 3x 3x 2 Maximum number of reciprocal cells 3x 3x 3 FEWALD: cpu time 0.1917: real time 0.2121 ----------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 1.7525: real time 2.7650 SETDIJ: cpu time 0.0870: real time 0.1180 EDDAV: cpu time 15.5388: real time 31.7281 DOS: cpu time 0.0142: real time 0.0431 -------------------------------------------- LOOP: cpu time 17.4020: real time 34.6638 eigenvalue-minimisations : 672 total energy-change (2. order) : 0.1525979E+04 (-0.1224287E+05) number of electron 520.0000000 magnetization augmentation part 520.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25641.74362546 -Hartree energ DENC = -38213.93799949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1214.93348754 PAW double counting = 11376.50626006 -9107.00841578 entropy T*S EENTRO = -0.02339408 eigenvalues EBANDS = -416.64932553 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1525.97936522 eV energy without entropy = 1526.00275930 energy(sigma->0) = 1525.98716324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 10.8735: real time 16.6153 DOS: cpu time 0.0046: real time 0.0082 -------------------------------------------- LOOP: cpu time 10.8903: real time 16.6362 eigenvalue-minimisations : 808 total energy-change (2. order) :-0.2022016E+04 (-0.1937813E+04) number of electron 520.0000000 magnetization augmentation part 520.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25641.74362546 -Hartree energ DENC = -38213.93799949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1214.93348754 PAW double counting = 11376.50626006 -9107.00841578 entropy T*S EENTRO = 0.03702807 eigenvalues EBANDS = -2438.72600545 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.03689255 eV energy without entropy = -496.07392062 energy(sigma->0) = -496.04923524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 15.9770: real time 38.4926 DOS: cpu time 0.0041: real time 0.0259 -------------------------------------------- LOOP: cpu time 15.9820: real time 38.5193 eigenvalue-minimisations : 792 total energy-change (2. order) :-0.1683882E+03 (-0.1637162E+03) number of electron 520.0000000 magnetization augmentation part 520.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25641.74362546 -Hartree energ DENC = -38213.93799949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1214.93348754 PAW double counting = 11376.50626006 -9107.00841578 entropy T*S EENTRO = -0.25327765 eigenvalues EBANDS = -2606.82393778 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -664.42513060 eV energy without entropy = -664.17185295 energy(sigma->0) = -664.34070472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 14.4708: real time 32.7665 DOS: cpu time 0.0064: real time 0.0213 -------------------------------------------- LOOP: cpu time 14.4778: real time 32.7884 eigenvalue-minimisations : 952 total energy-change (2. order) :-0.8803240E+01 (-0.8720161E+01) number of electron 520.0000000 magnetization augmentation part 520.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25641.74362546 -Hartree energ DENC = -38213.93799949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1214.93348754 PAW double counting = 11376.50626006 -9107.00841578 entropy T*S EENTRO = -0.24922427 eigenvalues EBANDS = -2615.63123143 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.22837087 eV energy without entropy = -672.97914660 energy(sigma->0) = -673.14529612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 9.6176: real time 25.7674 DOS: cpu time 0.0044: real time 0.0157 CHARGE: cpu time 0.1787: real time 3.3131 MIXING: cpu time 0.0552: real time 0.0569 -------------------------------------------- LOOP: cpu time 9.8568: real time 29.1542 eigenvalue-minimisations : 832 total energy-change (2. order) :-0.2374834E+00 (-0.2368298E+00) number of electron 519.9999916 magnetization augmentation part -30.8041672 magnetization Broyden mixing: rms(total) = 0.40792E+01 rms(broyden)= 0.40790E+01 rms(prec ) = 0.42595E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25641.74362546 -Hartree energ DENC = -38213.93799949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1214.93348754 PAW double counting = 11376.50626006 -9107.00841578 entropy T*S EENTRO = -0.25025476 eigenvalues EBANDS = -2615.86768436 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.46585429 eV energy without entropy = -673.21559953 energy(sigma->0) = -673.38243604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 1.0534: real time 1.4149 SETDIJ: cpu time 0.0955: real time 0.0964 EDDAV: cpu time 21.5916: real time 35.2277 DOS: cpu time 0.0045: real time 0.0122 CHARGE: cpu time 0.2477: real time 2.6942 MIXING: cpu time 0.1057: real time 0.2136 -------------------------------------------- LOOP: cpu time 23.0996: real time 39.6601 eigenvalue-minimisations : 744 total energy-change (2. order) : 0.1304893E+02 (-0.2005533E+01) number of electron 519.9999913 magnetization augmentation part -30.4175127 magnetization Broyden mixing: rms(total) = 0.24194E+01 rms(broyden)= 0.24194E+01 rms(prec ) = 0.24970E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3324 2.3324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25641.74362546 -Hartree energ DENC = -38462.45289981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1200.66071721 PAW double counting = 25018.55979068 -22755.24340106 entropy T*S EENTRO = -0.07209007 eigenvalues EBANDS = -2362.57333060 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -660.41692049 eV energy without entropy = -660.34483042 energy(sigma->0) = -660.39289047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 1.8390: real time 3.8976 SETDIJ: cpu time 0.2249: real time 0.4758 EDDAV: cpu time 9.2079: real time 20.7476 DOS: cpu time 0.0019: real time 0.0046 CHARGE: cpu time 0.1314: real time 1.0337 MIXING: cpu time 0.0298: real time 0.0948 -------------------------------------------- LOOP: cpu time 11.4357: real time 26.2550 eigenvalue-minimisations : 792 total energy-change (2. order) : 0.3201608E+01 (-0.1597632E+01) number of electron 519.9999920 magnetization augmentation part -30.0864941 magnetization Broyden mixing: rms(total) = 0.60914E+00 rms(broyden)= 0.60908E+00 rms(prec ) = 0.88164E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5667 0.6926 2.4408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25641.74362546 -Hartree energ DENC = -38646.01434426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1179.71993224 PAW double counting = 52371.45398222 -50115.04485676 entropy T*S EENTRO = -0.13195236 eigenvalues EBANDS = -2189.78393645 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -657.21531227 eV energy without entropy = -657.08335991 energy(sigma->0) = -657.17132815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 1.3814: real time 2.1634 SETDIJ: cpu time 0.2956: real time 0.6162 EDDAV: cpu time 10.6132: real time 24.0848 DOS: cpu time 0.0782: real time 0.1099 CHARGE: cpu time 0.4021: real time 3.1039 MIXING: cpu time 0.3488: real time 0.8385 -------------------------------------------- LOOP: cpu time 13.1237: real time 30.9418 eigenvalue-minimisations : 808 total energy-change (2. order) : 0.2396434E+00 (-0.7193670E+00) number of electron 519.9999905 magnetization augmentation part -30.0306252 magnetization Broyden mixing: rms(total) = 0.37054E+00 rms(broyden)= 0.37043E+00 rms(prec ) = 0.53323E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2451 2.4715 0.7950 0.4689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25641.74362546 -Hartree energ DENC = -38675.95291298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1177.27035141 PAW double counting = 56289.54107051 -54033.38995861 entropy T*S EENTRO = -0.02198760 eigenvalues EBANDS = -2161.90725633 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -656.97566884 eV energy without entropy = -656.95368124 energy(sigma->0) = -656.96833964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 1.5886: real time 6.0675 SETDIJ: cpu time 0.0952: real time 0.4547 EDDAV: cpu time 9.1290: real time 25.7933 DOS: cpu time 0.0055: real time 0.0120 CHARGE: cpu time 0.2171: real time 3.1325 MIXING: cpu time 0.1442: real time 0.1451 -------------------------------------------- LOOP: cpu time 11.1807: real time 35.6076 eigenvalue-minimisations : 824 total energy-change (2. order) : 0.2626121E+00 (-0.2135793E+00) number of electron 519.9999909 magnetization augmentation part -30.0299482 magnetization Broyden mixing: rms(total) = 0.22888E+00 rms(broyden)= 0.22883E+00 rms(prec ) = 0.31357E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1392 2.4622 0.8447 0.8447 0.4053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25641.74362546 -Hartree energ DENC = -38677.57710797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1176.38020401 PAW double counting = 57781.66886003 -55525.29351791 entropy T*S EENTRO = -0.05976785 eigenvalues EBANDS = -2161.09704658 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -656.71305670 eV energy without entropy = -656.65328886 energy(sigma->0) = -656.69313409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 1.3091: real time 1.3499 SETDIJ: cpu time 0.0689: real time 0.0885 EDDAV: cpu time 16.0985: real time 34.5746 DOS: cpu time 0.0017: real time 0.0871 CHARGE: cpu time 0.5552: real time 1.8728 MIXING: cpu time 0.1466: real time 0.5635 -------------------------------------------- LOOP: cpu time 18.1815: real time 38.5378 eigenvalue-minimisations : 824 total energy-change (2. order) : 0.5071101E-01 (-0.8207907E-01) number of electron 519.9999911 magnetization augmentation part -30.0356554 magnetization Broyden mixing: rms(total) = 0.16809E+00 rms(broyden)= 0.16806E+00 rms(prec ) = 0.22496E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1286 2.3980 1.2309 1.2309 0.4749 0.3082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25641.74362546 -Hartree energ DENC = -38680.43264516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1176.27462238 PAW double counting = 57930.15108390 -55673.57771267 entropy T*S EENTRO = -0.06847365 eigenvalues EBANDS = -2158.48570330 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -656.66234569 eV energy without entropy = -656.59387204 energy(sigma->0) = -656.63952114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 1.3628: real time 3.8131 SETDIJ: cpu time 0.0546: real time 0.2429 EDDAV: cpu time 12.4674: real time 24.1104 DOS: cpu time 0.0070: real time 0.0145 CHARGE: cpu time 0.2325: real time 1.7793 MIXING: cpu time 0.0511: real time 0.1474 -------------------------------------------- LOOP: cpu time 14.1834: real time 30.1332 eigenvalue-minimisations : 792 total energy-change (2. order) : 0.2208998E-01 (-0.3228002E-01) number of electron 519.9999911 magnetization augmentation part -30.0493762 magnetization Broyden mixing: rms(total) = 0.10174E+00 rms(broyden)= 0.10173E+00 rms(prec ) = 0.13470E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0948 2.2998 1.4201 1.4201 0.6855 0.4494 0.2940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25641.74362546 -Hartree energ DENC = -38689.86214909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1176.28179656 PAW double counting = 57748.46842105 -55491.53141125 entropy T*S EENTRO = -0.07529720 eigenvalues EBANDS = -2149.38375023 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -656.64025571 eV energy without entropy = -656.56495851 energy(sigma->0) = -656.61515664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.8963: real time 2.6117 SETDIJ: cpu time 0.0632: real time 0.2121 EDDAV: cpu time 14.9974: real time 25.3145 DOS: cpu time 0.0096: real time 0.0222 CHARGE: cpu time 0.1169: real time 1.5348 MIXING: cpu time 0.0737: real time 0.3087 -------------------------------------------- LOOP: cpu time 16.1611: real time 30.0112 eigenvalue-minimisations : 784 total energy-change (2. order) : 0.6398921E-02 (-0.1245113E-01) number of electron 519.9999911 magnetization augmentation part -30.0580046 magnetization Broyden mixing: rms(total) = 0.66067E-01 rms(broyden)= 0.66054E-01 rms(prec ) = 0.86481E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0793 1.9091 1.9091 1.6643 0.9054 0.4390 0.4390 0.2889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25641.74362546 -Hartree energ DENC = -38695.85644851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1176.24760484 PAW double counting = 57546.83301938 -55289.71241949 entropy T*S EENTRO = -0.07856023 eigenvalues EBANDS = -2143.59757067 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -656.63385679 eV energy without entropy = -656.55529656 energy(sigma->0) = -656.60767004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 1.8022: real time 2.9071 SETDIJ: cpu time 0.0702: real time 0.4026 EDDAV: cpu time 18.6444: real time 37.4054 DOS: cpu time 0.0022: real time 0.0302 CHARGE: cpu time 0.2723: real time 3.3805 MIXING: cpu time 0.0697: real time 0.0698 -------------------------------------------- LOOP: cpu time 20.8669: real time 44.2089 eigenvalue-minimisations : 752 total energy-change (2. order) : 0.1275035E-02 (-0.4980106E-02) number of electron 519.9999911 magnetization augmentation part -30.0625292 magnetization Broyden mixing: rms(total) = 0.44803E-01 rms(broyden)= 0.44797E-01 rms(prec ) = 0.60645E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0599 2.1736 2.1736 1.4318 0.8320 0.6990 0.5170 0.3619 0.2902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25641.74362546 -Hartree energ DENC = -38700.74658175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1176.15319863 PAW double counting = 57342.78014411 -55085.54643492 entropy T*S EENTRO = -0.08124212 eigenvalues EBANDS = -2138.91099602 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -656.63258175 eV energy without entropy = -656.55133964 energy(sigma->0) = -656.60550105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 1.0745: real time 1.0744 SETDIJ: cpu time 0.0695: real time 0.1017 EDDAV: cpu time 12.1170: real time 20.1965 DOS: cpu time 0.0019: real time 0.0029 CHARGE: cpu time 0.2331: real time 1.2846 MIXING: cpu time 0.0897: real time 0.2287 -------------------------------------------- LOOP: cpu time 13.5864: real time 22.8895 eigenvalue-minimisations : 744 total energy-change (2. order) : 0.3967099E-03 (-0.2244930E-02) number of electron 519.9999911 magnetization augmentation part -30.0641570 magnetization Broyden mixing: rms(total) = 0.36050E-01 rms(broyden)= 0.36045E-01 rms(prec ) = 0.52661E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0622 2.3111 2.3111 1.3944 1.0092 1.0092 0.4821 0.4304 0.2875 0.3250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25641.74362546 -Hartree energ DENC = -38704.69386483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1176.04170551 PAW double counting = 57253.09769172 -54995.82700238 entropy T*S EENTRO = -0.07877436 eigenvalues EBANDS = -2135.11425725 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -656.63218504 eV energy without entropy = -656.55341069 energy(sigma->0) = -656.60592692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 4.6966: real time 5.2639 SETDIJ: cpu time 0.5578: real time 0.5696