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 0.338- 2 2.36 98 2.36 15 2.36 7 2.36 4 0.190 0.133 0.669- 8 2.34 33 2.36 16 2.38 1 2.39 5 0.063 0.001 0.537- 6 2.39 25 2.39 102 2.39 1 2.40 6 0.188 0.000 0.469- 37 2.31 26 2.35 2 2.35 5 2.39 7 0.063 0.000 0.272- 3 2.36 27 2.36 8 0.136 0.004 0.711- 104 2.29 28 2.32 4 2.34 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 0.338- 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 9 2.39 41 2.39 13 0.063 0.254 0.535- 1 2.35 14 2.36 110 2.36 9 2.37 14 0.188 0.250 0.469- 45 2.35 10 2.35 2 2.35 13 2.36 15 0.063 0.250 0.272- 3 2.36 11 2.36 16 0.229 0.249 0.738- 48 2.35 12 2.37 4 2.38 17 0.063 0.624 0.603- 21 2.36 29 2.36 20 2.37 116 2.38 18 0.188 0.625 0.404- 22 2.35 30 2.35 19 2.36 51 2.36 19 0.063 0.625 0.338- 18 2.36 114 2.36 31 2.36 23 2.36 20 0.192 0.623 0.665- 32 2.32 24 2.32 17 2.37 49 2.41 21 0.063 0.498 0.537- 17 2.36 9 2.37 22 2.39 118 2.40 22 0.188 0.500 0.469- 53 2.33 18 2.35 10 2.35 21 2.39 23 0.063 0.500 0.272- 11 2.36 19 2.36 24 0.257 0.496 0.701- 12 2.32 20 2.32 56 2.33 25 0.063 0.869 0.599- 29 2.33 124 2.36 28 2.36 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 0.338- 26 2.36 122 2.36 31 2.36 7 2.36 28 0.187 0.875 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 0.469- 29 2.35 26 2.35 18 2.35 61 2.36 31 0.063 0.750 0.272- 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 0.338- 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 0.469- 37 2.32 34 2.35 58 2.35 69 2.39 39 0.313 0.000 0.272- 35 2.36 59 2.36 40 0.500 0.997 0.705- 72 2.33 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 0.338- 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 0.534- 41 2.35 14 2.35 46 2.36 33 2.38 46 0.438 0.250 0.469- 34 2.35 42 2.35 45 2.36 77 2.36 47 0.313 0.250 0.272- 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 0.626 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 0.338- 18 2.36 50 2.36 55 2.36 63 2.36 52 0.431 0.624 0.669- 49 2.35 64 2.39 56 2.39 81 2.39 53 0.313 0.500 0.532- 54 2.32 22 2.33 49 2.34 41 2.35 54 0.438 0.500 0.469- 53 2.32 50 2.35 42 2.35 85 2.39 55 0.313 0.500 0.272- 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 0.338- 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 2.36 57 2.38 62 0.438 0.750 0.469- 61 2.35 58 2.35 50 2.35 93 2.37 63 0.313 0.750 0.272- 51 2.36 59 2.36 64 0.401 0.748 0.735- 32 2.33 60 2.37 52 2.39 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 0.338- 34 2.36 66 2.36 71 2.36 79 2.36 68 0.684 0.118 0.669- 80 2.33 65 2.36 72 2.37 97 2.40 69 0.563 0.000 0.537- 38 2.39 70 2.39 65 2.39 89 2.40 70 0.688 0.000 0.469- 101 2.34 90 2.35 66 2.35 69 2.39 71 0.563 0.000 0.272- 67 2.36 91 2.36 72 0.646 0.999 0.736- 40 2.33 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 0.338- 42 2.36 74 2.36 79 2.36 87 2.36 76 0.693 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 0.469- 66 2.35 74 2.35 77 2.35 109 2.37 79 0.563 0.250 0.272- 67 2.36 75 2.36 80 0.745 0.249 0.703- 112 2.31 76 2.33 68 2.33 81 0.562 0.625 0.607- 85 2.38 84 2.38 93 2.38 52 2.39 82 0.688 0.625 0.404- 86 2.35 94 2.35 83 2.36 115 2.36 83 0.563 0.625 0.338- 50 2.36 82 2.36 87 2.36 95 2.36 84 0.693 0.622 0.668- 113 2.36 81 2.38 96 2.39 88 2.40 85 0.562 0.501 0.538- 73 2.37 81 2.38 54 2.39 86 2.40 86 0.688 0.500 0.469- 117 2.33 82 2.35 74 2.35 85 2.40 87 0.563 0.500 0.272- 75 2.36 83 2.36 88 0.725 0.501 0.737- 120 2.34 76 2.38 84 2.40 89 0.562 0.870 0.601- 93 2.35 92 2.36 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 0.338- 58 2.36 90 2.36 71 2.36 95 2.36 92 0.684 0.878 0.669- 89 2.36 121 2.38 96 2.38 72 2.39 93 0.562 0.746 0.535- 89 2.35 62 2.37 94 2.37 81 2.38 94 0.688 0.750 0.469- 82 2.35 90 2.35 125 2.36 93 2.37 95 0.563 0.750 0.272- 83 2.36 91 2.36 96 0.728 0.751 0.725- 92 2.38 84 2.39 128 2.45 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 0.338- 66 2.36 98 2.36 103 2.36 111 2.36 100 0.938 0.127 0.668- 104 2.35 112 2.36 97 2.37 1 2.38 101 0.813 0.000 0.533- 102 2.33 70 2.34 97 2.34 121 2.35 102 0.938 0.000 0.469- 101 2.33 98 2.35 122 2.35 5 2.39 103 0.813 0.000 0.272- 99 2.36 123 2.36 104 0.987 0.001 0.721- 8 2.29 124 2.34 100 2.35 105 0.812 0.374 0.595- 109 2.35 117 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 0.338- 74 2.36 106 2.36 111 2.36 119 2.36 108 0.933 0.369 0.667- 120 2.33 112 2.34 105 2.38 9 2.38 109 0.813 0.245 0.535- 105 2.35 110 2.36 78 2.37 97 2.39 110 0.938 0.250 0.469- 98 2.35 106 2.35 109 2.36 13 2.36 111 0.813 0.250 0.272- 99 2.36 107 2.36 112 0.891 0.249 0.728- 80 2.31 108 2.34 100 2.36 113 0.810 0.629 0.595- 125 2.33 117 2.36 84 2.36 116 2.41 114 0.938 0.625 0.404- 118 2.35 126 2.35 19 2.36 115 2.36 115 0.813 0.625 0.338- 82 2.36 114 2.36 119 2.36 127 2.36 116 0.934 0.628 0.666- 120 2.34 17 2.38 128 2.38 113 2.41 117 0.813 0.501 0.532- 86 2.33 118 2.33 105 2.35 113 2.36 118 0.938 0.500 0.469- 117 2.33 114 2.35 106 2.35 21 2.40 119 0.813 0.500 0.272- 107 2.36 115 2.36 120 0.870 0.499 0.701- 108 2.33 116 2.34 88 2.34 121 0.811 0.881 0.603- 101 2.35 92 2.38 125 2.38 124 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 0.338- 90 2.36 122 2.36 103 2.36 127 2.36 124 0.940 0.876 0.667- 104 2.34 25 2.36 128 2.38 121 2.39 125 0.812 0.756 0.535- 113 2.33 94 2.36 126 2.36 121 2.38 126 0.938 0.750 0.469- 29 2.35 114 2.35 122 2.35 125 2.36 127 0.813 0.750 0.272- 115 2.36 123 2.36 128 0.888 0.753 0.725- 124 2.38 116 2.38 96 2.45 129 0.745 0.754 0.877- 130 1.49 133 1.52 131 1.62 130 0.769 0.662 0.892- 129 1.49 131 0.639 0.750 0.873- 129 1.62 132 0.848 0.783 0.841- 133 0.750 0.809 0.937- 129 1.52 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) 0.063874640 0.130491910 0.601908300 0.187589760 0.125214770 0.404088790 0.062589760 0.125214770 0.338294740 0.190191210 0.133244390 0.668818540 0.062732130 0.000779070 0.537466340 0.187589760 0.000214770 0.469121400 0.062589760 0.000214770 0.272451930 0.135743600 0.003525730 0.711291870 0.064283890 0.374512530 0.605568610 0.187589760 0.375214770 0.404088790 0.062589760 0.375214770 0.338294740 0.193727360 0.366197020 0.668935060 0.062833650 0.253544490 0.534793850 0.187589760 0.250214770 0.469121400 0.062589760 0.250214770 0.272451930 0.229197210 0.249154340 0.738481930 0.062613990 0.623558500 0.602938580 0.187589760 0.625214770 0.404088790 0.062589760 0.625214770 0.338294740 0.191689330 0.623282050 0.665398820 0.062896330 0.498338610 0.537450200 0.187589760 0.500214770 0.469121400 0.062589760 0.500214770 0.272451930 0.257058030 0.495915170 0.701472950 0.062550660 0.869216660 0.598918770 0.187589760 0.875214770 0.404088790 0.062589760 0.875214770 0.338294740 0.186672430 0.875449990 0.665348650 0.062622660 0.745637510 0.534007330 0.187589760 0.750214770 0.469121400 0.062589760 0.750214770 0.272451930 0.256631500 0.750081950 0.702242220 0.311580990 0.119650870 0.600008310 0.437589760 0.125214770 0.404088790 0.312589760 0.125214770 0.338294740 0.438754770 0.125247270 0.664161720 0.312343810 0.000840430 0.531285500 0.437589760 0.000214770 0.469121400 0.312589760 0.000214770 0.272451930 0.499873370 0.996898670 0.704804880 0.313067350 0.374568130 0.595565680 0.437589760 0.375214770 0.404088790 0.312589760 0.375214770 0.338294740 0.433517450 0.383700460 0.667603690 0.312128320 0.246361860 0.534392090 0.437589760 0.250214770 0.469121400 0.312589760 0.250214770 0.272451930 0.374417250 0.253104940 0.702967310 0.316018200 0.626465720 0.594911390 0.437589760 0.625214770 0.404088790 0.312589760 0.625214770 0.338294740 0.430959040 0.624067820 0.669294590 0.312847140 0.500363770 0.531779900 0.437589760 0.500214770 0.469121400 0.312589760 0.500214770 0.272451930 0.401099650 0.501919370 0.736764850 0.313486220 0.881602200 0.600076760 0.437589760 0.875214770 0.404088790 0.312589760 0.875214770 0.338294740 0.435716240 0.868191260 0.667878180 0.312842230 0.754671870 0.534309090 0.437589760 0.750214770 0.469121400 0.312589760 0.750214770 0.272451930 0.401476330 0.748152280 0.734621440 0.564116750 0.131891500 0.598844190 0.687589760 0.125214770 0.404088790 0.562589760 0.125214770 0.338294740 0.684259260 0.117722800 0.668566900 0.562517760 0.000392950 0.537245500 0.687589760 0.000214770 0.469121400 0.562589760 0.000214770 0.272451930 0.645602280 0.999306760 0.735655820 0.563189610 0.377202330 0.605164120 0.687589760 0.375214770 0.404088790 0.562589760 0.375214770 0.338294740 0.693321580 0.382941660 0.667220950 0.562830710 0.255910870 0.534590560 0.687589760 0.250214770 0.469121400 0.562589760 0.250214770 0.272451930 0.744648110 0.249081930 0.703038830 0.561569420 0.624576930 0.606725650 0.687589760 0.625214770 0.404088790 0.562589760 0.625214770 0.338294740 0.692576560 0.621526050 0.667783110 0.562153300 0.501433350 0.537726840 0.687589760 0.500214770 0.469121400 0.562589760 0.500214770 0.272451930 0.725228650 0.501093480 0.737144170 0.562358760 0.870298110 0.600661870 0.687589760 0.875214770 0.404088790 0.562589760 0.875214770 0.338294740 0.684416750 0.878478090 0.669021160 0.562471470 0.745933960 0.535434820 0.687589760 0.750214770 0.469121400 0.562589760 0.750214770 0.272451930 0.728128210 0.750845310 0.725407970 0.812317130 0.119320560 0.602809100 0.937589760 0.125214770 0.404088790 0.812589760 0.125214770 0.338294740 0.938243630 0.126757810 0.668358250 0.812796810 0.000251420 0.532771300 0.937589760 0.000214770 0.469121400 0.812589760 0.000214770 0.272451930 0.987115310 0.000511680 0.720930900 0.812426220 0.374034060 0.595169290 0.937589760 0.375214770 0.404088790 0.812589760 0.375214770 0.338294740 0.933236240 0.369342010 0.666528250 0.813083450 0.244849230 0.534934290 0.937589760 0.250214770 0.469121400 0.812589760 0.250214770 0.272451930 0.891242580 0.248677990 0.727906130 0.810236930 0.628733110 0.595159530 0.937589760 0.625214770 0.404088790 0.812589760 0.625214770 0.338294740 0.933663930 0.628449540 0.666180820 0.812544440 0.501010780 0.532246760 0.937589760 0.500214770 0.469121400 0.812589760 0.500214770 0.272451930 0.869582250 0.498793510 0.700936190 0.810958920 0.880618150 0.603010810 0.937589760 0.875214770 0.404088790 0.812589760 0.875214770 0.338294740 0.940092970 0.875801520 0.666679690 0.812305440 0.756388680 0.534625020 0.937589760 0.750214770 0.469121400 0.812589760 0.750214770 0.272451930 0.887690130 0.753301530 0.724829130 0.744713250 0.753740860 0.877284860 0.769082360 0.661957440 0.892471320 0.639209780 0.750038240 0.873044130 0.848028420 0.782635660 0.840922280 0.749695620 0.809332280 0.937368690 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) 0.06387464 0.13049191 0.60190830 0.18758976 0.12521477 0.40408879 0.06258976 0.12521477 0.33829474 0.19019121 0.13324439 0.66881854 0.06273213 0.00077907 0.53746634 0.18758976 0.00021477 0.46912140 0.06258976 0.00021477 0.27245193 0.13574360 0.00352573 0.71129187 0.06428389 0.37451253 0.60556861 0.18758976 0.37521477 0.40408879 0.06258976 0.37521477 0.33829474 0.19372736 0.36619702 0.66893506 0.06283365 0.25354449 0.53479385 0.18758976 0.25021477 0.46912140 0.06258976 0.25021477 0.27245193 0.22919721 0.24915434 0.73848193 0.06261399 0.62355850 0.60293858 0.18758976 0.62521477 0.40408879 0.06258976 0.62521477 0.33829474 0.19168933 0.62328205 0.66539882 0.06289633 0.49833861 0.53745020 0.18758976 0.50021477 0.46912140 0.06258976 0.50021477 0.27245193 0.25705803 0.49591517 0.70147295 0.06255066 0.86921666 0.59891877 0.18758976 0.87521477 0.40408879 0.06258976 0.87521477 0.33829474 0.18667243 0.87544999 0.66534865 0.06262266 0.74563751 0.53400733 0.18758976 0.75021477 0.46912140 0.06258976 0.75021477 0.27245193 0.25663150 0.75008195 0.70224222 0.31158099 0.11965087 0.60000831 0.43758976 0.12521477 0.40408879 0.31258976 0.12521477 0.33829474 0.43875477 0.12524727 0.66416172 0.31234381 0.00084043 0.53128550 0.43758976 0.00021477 0.46912140 0.31258976 0.00021477 0.27245193 0.49987337 0.99689867 0.70480488 0.31306735 0.37456813 0.59556568 0.43758976 0.37521477 0.40408879 0.31258976 0.37521477 0.33829474 0.43351745 0.38370046 0.66760369 0.31212832 0.24636186 0.53439209 0.43758976 0.25021477 0.46912140 0.31258976 0.25021477 0.27245193 0.37441725 0.25310494 0.70296731 0.31601820 0.62646572 0.59491139 0.43758976 0.62521477 0.40408879 0.31258976 0.62521477 0.33829474 0.43095904 0.62406782 0.66929459 0.31284714 0.50036377 0.53177990 0.43758976 0.50021477 0.46912140 0.31258976 0.50021477 0.27245193 0.40109965 0.50191937 0.73676485 0.31348622 0.88160220 0.60007676 0.43758976 0.87521477 0.40408879 0.31258976 0.87521477 0.33829474 0.43571624 0.86819126 0.66787818 0.31284223 0.75467187 0.53430909 0.43758976 0.75021477 0.46912140 0.31258976 0.75021477 0.27245193 0.40147633 0.74815228 0.73462144 0.56411675 0.13189150 0.59884419 0.68758976 0.12521477 0.40408879 0.56258976 0.12521477 0.33829474 0.68425926 0.11772280 0.66856690 0.56251776 0.00039295 0.53724550 0.68758976 0.00021477 0.46912140 0.56258976 0.00021477 0.27245193 0.64560228 0.99930676 0.73565582 0.56318961 0.37720233 0.60516412 0.68758976 0.37521477 0.40408879 0.56258976 0.37521477 0.33829474 0.69332158 0.38294166 0.66722095 0.56283071 0.25591087 0.53459056 0.68758976 0.25021477 0.46912140 0.56258976 0.25021477 0.27245193 0.74464811 0.24908193 0.70303883 0.56156942 0.62457693 0.60672565 0.68758976 0.62521477 0.40408879 0.56258976 0.62521477 0.33829474 0.69257656 0.62152605 0.66778311 0.56215330 0.50143335 0.53772684 0.68758976 0.50021477 0.46912140 0.56258976 0.50021477 0.27245193 0.72522865 0.50109348 0.73714417 0.56235876 0.87029811 0.60066187 0.68758976 0.87521477 0.40408879 0.56258976 0.87521477 0.33829474 0.68441675 0.87847809 0.66902116 0.56247147 0.74593396 0.53543482 0.68758976 0.75021477 0.46912140 0.56258976 0.75021477 0.27245193 0.72812821 0.75084531 0.72540797 0.81231713 0.11932056 0.60280910 0.93758976 0.12521477 0.40408879 0.81258976 0.12521477 0.33829474 0.93824363 0.12675781 0.66835825 0.81279681 0.00025142 0.53277130 0.93758976 0.00021477 0.46912140 0.81258976 0.00021477 0.27245193 0.98711531 0.00051168 0.72093090 0.81242622 0.37403406 0.59516929 0.93758976 0.37521477 0.40408879 0.81258976 0.37521477 0.33829474 0.93323624 0.36934201 0.66652825 0.81308345 0.24484923 0.53493429 0.93758976 0.25021477 0.46912140 0.81258976 0.25021477 0.27245193 0.89124258 0.24867799 0.72790613 0.81023693 0.62873311 0.59515953 0.93758976 0.62521477 0.40408879 0.81258976 0.62521477 0.33829474 0.93366393 0.62844954 0.66618082 0.81254444 0.50101078 0.53224676 0.93758976 0.50021477 0.46912140 0.81258976 0.50021477 0.27245193 0.86958225 0.49879351 0.70093619 0.81095892 0.88061815 0.60301081 0.93758976 0.87521477 0.40408879 0.81258976 0.87521477 0.33829474 0.94009297 0.87580152 0.66667969 0.81230544 0.75638868 0.53462502 0.93758976 0.75021477 0.46912140 0.81258976 0.75021477 0.27245193 0.88769013 0.75330153 0.72482913 0.74471325 0.75374086 0.87728486 0.76908236 0.66195744 0.89247132 0.63920978 0.75003824 0.87304413 0.84802842 0.78263566 0.84092228 0.74969562 0.80933228 0.93736869 position of ions in cartesian coordinates (Angst): 0.98118346 2.00449667 12.55696280 2.88158131 1.92343410 8.43006801 0.96144631 1.92343410 7.05747780 2.92154239 2.04677773 13.95283888 0.96363327 0.01196736 11.21257979 2.88158131 0.00329910 9.78677312 0.96144631 0.00329910 5.68387037 2.08516830 0.05415902 14.83891409 0.98746998 5.75291693 12.63332390 2.88158131 5.76370410 8.43006801 0.96144631 5.76370410 7.05747780 2.97586148 5.62518172 13.95526971 0.96519272 3.89471719 11.15682652 2.88158131 3.84356910 9.78677312 0.96144631 3.84356910 5.68387037 3.52071668 3.82727975 15.40615095 0.96181851 9.57853200 12.57845642 2.88158131 9.60397410 8.43006801 0.96144631 9.60397410 7.05747780 2.94455513 9.57428543 13.88149695 0.96615556 7.65501926 11.21224308 2.88158131 7.68383910 9.78677312 0.96144631 7.68383910 5.68387037 3.94868896 7.61779260 14.63407257 0.96084569 13.35210665 12.49459547 2.88158131 13.44424410 8.43006801 0.96144631 13.44424410 7.05747780 2.86749013 13.44785733 13.88045031 0.96195169 11.45379744 11.14041820 2.88158131 11.52410910 9.78677312 0.96144631 11.52410910 5.68387037 3.94213700 11.52206884 14.65012101 4.78622051 1.83796659 12.51732536 6.72185131 1.92343410 8.43006801 4.80171631 1.92343410 7.05747780 6.73974712 1.92393333 13.85568867 4.79793825 0.01290991 11.08363560 6.72185131 0.00329910 9.78677312 4.80171631 0.00329910 5.68387037 7.67859483 15.31344022 14.70358302 4.80905261 5.75377101 12.42464357 6.72185131 5.76370410 8.43006801 4.80171631 5.76370410 7.05747780 6.65929623 5.89405346 13.92749477 4.79462809 3.78438424 11.14844503 6.72185131 3.84356910 9.78677312 4.80171631 3.84356910 5.68387037 5.75145333 3.88796523 14.66524778 4.85438085 9.62319004 12.41099383 6.72185131 9.60397410 8.43006801 4.80171631 9.60397410 7.05747780 6.61999629 9.58635571 13.96277019 4.80566995 7.68612790 11.09394973 6.72185131 7.68383910 9.78677312 4.80171631 7.68383910 5.68387037 6.16132381 7.71002360 15.37032936 4.81548690 13.54236192 12.51875336 6.72185131 13.44424410 8.43006801 4.80171631 13.44424410 7.05747780 6.69307202 13.33635540 13.93322116 4.80559452 11.59257497 11.14671349 6.72185131 11.52410910 9.78677312 4.80171631 11.52410910 5.68387037 6.16711002 11.49242703 15.32561371 8.66544253 2.02599588 12.49303958 10.56212131 1.92343410 8.43006801 8.64198631 1.92343410 7.05747780 10.51096123 1.80834935 13.94758918 8.64088031 0.00603614 11.20797264 10.56212131 0.00329910 9.78677312 8.64198631 0.00329910 5.68387037 9.91714827 15.35043108 15.34719286 8.65120065 5.79423517 12.62488546 10.56212131 5.76370410 8.43006801 8.64198631 5.76370410 7.05747780 10.65016826 5.88239747 13.91951008 8.64568756 3.93106735 11.15258550 10.56212131 3.84356910 9.78677312 8.64198631 3.84356910 5.68387037 11.43859919 3.82616745 14.66673983 8.62631279 9.59417619 12.65746197 10.56212131 9.60397410 8.43006801 8.64198631 9.60397410 7.05747780 10.63872394 9.54731138 13.93123782 8.63528181 7.70255780 11.21801432 10.56212131 7.68383910 9.78677312 8.64198631 7.68383910 5.68387037 11.14029531 7.69733703 15.37824270 8.63843790 13.36871889 12.53095988 10.56212131 13.44424410 8.43006801 8.64198631 13.44424410 7.05747780 10.51338045 13.49437222 13.95706592 8.64016925 11.45835123 11.17019838 10.56212131 11.52410910 9.78677312 8.64198631 11.52410910 5.68387037 11.18483568 11.53379487 15.13340304 12.47806842 1.83289267 12.57575522 14.40239131 1.92343410 8.43006801 12.48225631 1.92343410 7.05747780 14.41243546 1.94713686 13.94323634 12.48543682 0.00386208 11.11463224 14.40239131 0.00329910 9.78677312 12.48225631 0.00329910 5.68387037 15.16315725 0.00785996 15.04000276 12.47974416 5.74556712 12.41637411 14.40239131 5.76370410 8.43006801 12.48225631 5.76370410 7.05747780 14.33551654 5.67349216 13.90505903 12.48983992 3.76114861 11.15975636 14.40239131 3.84356910 9.78677312 12.48225631 3.84356910 5.68387037 13.69044857 3.81996250 15.18551945 12.44611430 9.65801960 12.41617050 14.40239131 9.60397410 8.43006801 12.48225631 9.60397410 7.05747780 14.34208632 9.65366366 13.89781097 12.48156015 7.69606667 11.10368933 14.40239131 7.68383910 9.78677312 12.48225631 7.68383910 5.68387037 13.35772251 7.66200701 14.62287472 12.45720485 13.52724585 12.57996328 14.40239131 13.44424410 8.43006801 12.48225631 13.44424410 7.05747780 14.44084332 13.45325721 13.90821836 12.47788885 11.61894702 11.15330440 14.40239131 11.52410910 9.78677312 12.48225631 11.52410910 5.68387037 13.63587910 11.57152507 15.12132732 11.43959981 11.57827365 18.30184657 11.81393566 10.16838119 18.61866528 9.81895257 11.52139741 18.21337680 13.02663240 12.02212898 17.54325333 11.51613439 12.43221790 19.55531062 -------------------------------------------------------------------------------------------------------- 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 170276. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12465. kBytes fftplans : 21749. kBytes grid : 46310. kBytes one-center: 408. kBytes wavefun : 59344. kBytes INWAV: cpu time 0.0003: real time 0.0003 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 1593 Maximum index for augmentation-charges 518 (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 0.1145: real time 0.1149 ----------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.9821: real time 0.9839 SETDIJ: cpu time 0.0979: real time 0.0979 EDDAV: cpu time 13.4292: real time 31.0778 DOS: cpu time 0.0158: real time 0.0918 -------------------------------------------- LOOP: cpu time 14.5282: real time 32.2546 eigenvalue-minimisations : 672 total energy-change (2. order) : 0.1526549E+04 (-0.1224356E+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 = 25643.41482313 -Hartree energ DENC = -38214.08618949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1214.83633804 PAW double counting = 11376.50626006 -9107.00841578 entropy T*S EENTRO = -0.02314529 eigenvalues EBANDS = -417.70024305 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1526.54885366 eV energy without entropy = 1526.57199895 energy(sigma->0) = 1526.55656875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 11.7534: real time 16.3735 DOS: cpu time 0.0162: real time 0.0932 -------------------------------------------- LOOP: cpu time 11.7704: real time 16.4695 eigenvalue-minimisations : 808 total energy-change (2. order) :-0.2022131E+04 (-0.1937814E+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 = 25643.41482313 -Hartree energ DENC = -38214.08618949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1214.83633804 PAW double counting = 11376.50626006 -9107.00841578 entropy T*S EENTRO = 0.00044304 eigenvalues EBANDS = -2439.85438811 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.58170308 eV energy without entropy = -495.58214612 energy(sigma->0) = -495.58185076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 18.3241: real time 38.9042 DOS: cpu time 0.0112: real time 0.0472 -------------------------------------------- LOOP: cpu time 18.3365: real time 38.9527 eigenvalue-minimisations : 792 total energy-change (2. order) :-0.1679818E+03 (-0.1632555E+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 = 25643.41482313 -Hartree energ DENC = -38214.08618949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1214.83633804 PAW double counting = 11376.50626006 -9107.00841578 entropy T*S EENTRO = -0.12441372 eigenvalues EBANDS = -2607.71133923 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -663.56351096 eV energy without entropy = -663.43909724 energy(sigma->0) = -663.52203972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 13.0019: real time 33.3844 DOS: cpu time 0.0172: real time 0.0531 -------------------------------------------- LOOP: cpu time 13.0198: real time 33.4382 eigenvalue-minimisations : 936 total energy-change (2. order) :-0.8765299E+01 (-0.8696128E+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 = 25643.41482313 -Hartree energ DENC = -38214.08618949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1214.83633804 PAW double counting = 11376.50626006 -9107.00841578 entropy T*S EENTRO = -0.12054435 eigenvalues EBANDS = -2616.48050808 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -672.32881043 eV energy without entropy = -672.20826608 energy(sigma->0) = -672.28862898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 14.4789: real time 23.6230 DOS: cpu time 0.0056: real time 0.0451 CHARGE: cpu time 0.1480: real time 2.3637 MIXING: cpu time 0.1305: real time 0.2115 -------------------------------------------- LOOP: cpu time 14.7772: real time 26.2690 eigenvalue-minimisations : 824 total energy-change (2. order) :-0.2409606E+00 (-0.2402312E+00) number of electron 519.9999916 magnetization augmentation part -30.8403097 magnetization Broyden mixing: rms(total) = 0.40842E+01 rms(broyden)= 0.40839E+01 rms(prec ) = 0.42705E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25643.41482313 -Hartree energ DENC = -38214.08618949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1214.83633804 PAW double counting = 11376.50626006 -9107.00841578 entropy T*S EENTRO = -0.12164726 eigenvalues EBANDS = -2616.72036572 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -672.56977099 eV energy without entropy = -672.44812373 energy(sigma->0) = -672.52922190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 1.5067: real time 1.6234 SETDIJ: cpu time 0.1083: real time 0.1082 EDDAV: cpu time 8.4337: real time 14.7291 DOS: cpu time 0.0083: real time 0.0448 CHARGE: cpu time 0.2829: real time 4.3690 MIXING: cpu time 0.1358: real time 0.4851 -------------------------------------------- LOOP: cpu time 10.4767: real time 21.3608 eigenvalue-minimisations : 744 total energy-change (2. order) : 0.1299685E+02 (-0.2188072E+01) number of electron 519.9999926 magnetization augmentation part -30.4559940 magnetization Broyden mixing: rms(total) = 0.24336E+01 rms(broyden)= 0.24335E+01 rms(prec ) = 0.25286E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.2613 2.2613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25643.41482313 -Hartree energ DENC = -38464.45880269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1200.58108835 PAW double counting = 25038.91466447 -22775.61536911 entropy T*S EENTRO = -0.20372193 eigenvalues EBANDS = -2361.32552598 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -659.57291834 eV energy without entropy = -659.36919641 energy(sigma->0) = -659.50501103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 1.9849: real time 7.2135 SETDIJ: cpu time 0.1097: real time 0.5272 EDDAV: cpu time 10.5887: real time 19.4744 DOS: cpu time 0.0106: real time 0.0444 CHARGE: cpu time 0.2728: real time 1.2610 MIXING: cpu time 0.1127: real time 0.2474 -------------------------------------------- LOOP: cpu time 13.0806: real time 28.7696 eigenvalue-minimisations : 808 total energy-change (2. order) : 0.1170067E+00 (-0.2323814E+01) number of electron 519.9999895 magnetization augmentation part -30.1302258 magnetization Broyden mixing: rms(total) = 0.90007E+00 rms(broyden)= 0.89999E+00 rms(prec ) = 0.14559E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5124 2.4448 0.5801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25643.41482313 -Hartree energ DENC = -38634.41065262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1181.50835866 PAW double counting = 49696.40273904 -47439.45074491 entropy T*S EENTRO = 0.05788659 eigenvalues EBANDS = -2204.24370636 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -659.45591167 eV energy without entropy = -659.51379826 energy(sigma->0) = -659.47520720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 1.5878: real time 2.1157 SETDIJ: cpu time 0.0926: real time 0.1475 EDDAV: cpu time 14.1316: real time 22.3320 DOS: cpu time 0.0194: real time 0.0497 CHARGE: cpu time 0.1705: real time 3.1927 MIXING: cpu time 0.0252: real time 0.1186 -------------------------------------------- LOOP: cpu time 16.0390: real time 27.9800 eigenvalue-minimisations : 840 total energy-change (2. order) : 0.3446504E+01 (-0.1136425E+01) number of electron 519.9999919 magnetization augmentation part -30.0827098 magnetization Broyden mixing: rms(total) = 0.39392E+00 rms(broyden)= 0.39380E+00 rms(prec ) = 0.56186E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2124 2.4876 0.5911 0.5584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25643.41482313 -Hartree energ DENC = -38658.68867437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1177.39960507 PAW double counting = 55852.93231974 -53596.87548421 entropy T*S EENTRO = -0.07344354 eigenvalues EBANDS = -2179.60144539 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -656.00940759 eV energy without entropy = -655.93596404 energy(sigma->0) = -655.98492640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 1.1587: real time 1.8560 SETDIJ: cpu time 0.0685: real time 0.1173 EDDAV: cpu time 11.3506: real time 24.9009 DOS: cpu time 0.0139: real time 0.0502 CHARGE: cpu time 0.5638: real time 2.1635 MIXING: cpu time 0.0536: real time 0.2904 -------------------------------------------- LOOP: cpu time 13.2101: real time 29.3832 eigenvalue-minimisations : 784 total energy-change (2. order) : 0.3403732E+00 (-0.3077821E+00) number of electron 519.9999911 magnetization augmentation part -30.0449471 magnetization Broyden mixing: rms(total) = 0.25021E+00 rms(broyden)= 0.25017E+00 rms(prec ) = 0.30073E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0968 2.4689 0.7608 0.7608 0.3969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25643.41482313 -Hartree energ DENC = -38677.33065602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1176.19654036 PAW double counting = 57928.42911536 -55672.31570317 entropy T*S EENTRO = -0.00952559 eigenvalues EBANDS = -2161.94264983 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -655.66903437 eV energy without entropy = -655.65950877 energy(sigma->0) = -655.66585917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 1.1544: real time 4.0453 SETDIJ: cpu time 0.1094: real time 0.2309 EDDAV: cpu time 15.5596: real time 21.1409 DOS: cpu time 0.0046: real time 0.0065 CHARGE: cpu time 0.2066: real time 3.6722 MIXING: cpu time 0.0526: real time 0.0532 -------------------------------------------- LOOP: cpu time 17.0913: real time 29.1823 eigenvalue-minimisations : 784 total energy-change (2. order) :-0.3083926E-02 (-0.1073831E+00) number of electron 519.9999911 magnetization augmentation part -30.0615024 magnetization Broyden mixing: rms(total) = 0.17911E+00 rms(broyden)= 0.17909E+00 rms(prec ) = 0.23162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0458 2.3974 0.9499 0.9499 0.4659 0.4659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25643.41482313 -Hartree energ DENC = -38681.99524957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1176.13350556 PAW double counting = 58146.71151728 -55890.25203156 entropy T*S EENTRO = -0.01312817 eigenvalues EBANDS = -2157.68664597 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -655.67211830 eV energy without entropy = -655.65899013 energy(sigma->0) = -655.66774224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 1.1796: real time 1.1806 SETDIJ: cpu time 0.0761: real time 0.0761 EDDAV: cpu time 8.9284: real time 14.9385 DOS: cpu time 0.0050: real time 0.0187 CHARGE: cpu time 0.7701: real time 2.5879 MIXING: cpu time 0.1288: real time 0.3403 -------------------------------------------- LOOP: cpu time 11.0895: real time 19.1435 eigenvalue-minimisations : 768 total energy-change (2. order) : 0.2117305E-01 (-0.3927798E-01) number of electron 519.9999912 magnetization augmentation part -30.0720643 magnetization Broyden mixing: rms(total) = 0.13493E+00 rms(broyden)= 0.13491E+00 rms(prec ) = 0.18056E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0130 2.3223 1.1630 1.1630 0.5405 0.5405 0.3488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25643.41482313 -Hartree energ DENC = -38685.01579507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1176.24889317 PAW double counting = 57889.20965511 -55632.47098349 entropy T*S EENTRO = -0.01678194 eigenvalues EBANDS = -2154.80507194 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -655.65094525 eV energy without entropy = -655.63416331 energy(sigma->0) = -655.64535127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 4.9338: real time 10.2982 SETDIJ: cpu time 0.3560: real time 1.0316 EDDAV: cpu time 20.6077: real time 28.2260 DOS: cpu time 0.0238: real time 0.0556 CHARGE: cpu time 0.1816: real time 0.7599 MIXING: cpu time 0.2904: real time 0.4130 -------------------------------------------- LOOP: cpu time 26.4181: real time 40.8442 eigenvalue-minimisations : 760 total energy-change (2. order) : 0.1028681E-01 (-0.2081969E-01) number of electron 519.9999911 magnetization augmentation part -30.0812646 magnetization Broyden mixing: rms(total) = 0.94863E-01 rms(broyden)= 0.94849E-01 rms(prec ) = 0.12701E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0269 2.2351 1.4518 1.4518 0.6628 0.6628 0.4272 0.2965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25643.41482313 -Hartree energ DENC = -38689.78676075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1176.29544761 PAW double counting = 57605.87837093 -55348.92115059 entropy T*S EENTRO = -0.01833205 eigenvalues EBANDS = -2150.19426360 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -655.64065843 eV energy without entropy = -655.62232638 energy(sigma->0) = -655.63454775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 2.3855: real time 2.4406 SETDIJ: cpu time 0.3361: real time 0.3361 EDDAV: cpu time 16.0523: real time 24.0531 DOS: cpu time 0.0073: real time 0.0185 CHARGE: cpu time 0.1441: real time 1.3635 MIXING: cpu time 0.0393: real time 0.1603 -------------------------------------------- LOOP: cpu time 18.9658: real time 28.3731 eigenvalue-minimisations : 808 total energy-change (2. order) : 0.5431943E-02 (-0.9133980E-02) number of electron 519.9999912 magnetization augmentation part -30.0881908 magnetization Broyden mixing: rms(total) = 0.54965E-01 rms(broyden)= 0.54955E-01 rms(prec ) = 0.75603E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0451 2.0300 2.0300 1.5556 0.7793 0.7793 0.4990 0.4013 0.2866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25643.41482313 -Hartree energ DENC = -38696.83745498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1176.21720688 PAW double counting = 57388.95644809 -55131.82214210 entropy T*S EENTRO = -0.02148096 eigenvalues EBANDS = -2143.39031490 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -655.63522649 eV energy without entropy = -655.61374553 energy(sigma->0) = -655.62806617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 1.6490: real time 5.3938 SETDIJ: cpu time 0.1302: real time 0.5119 EDDAV: cpu time 14.7377: real time 26.5909 DOS: cpu time 0.0332: real time 0.0822 CHARGE: cpu time 0.4150: real time 1.4562 MIXING: cpu time 0.3327: real time 1.1623 -------------------------------------------- LOOP: cpu time 17.2992: real time 35.2053 eigenvalue-minimisations : 760 total energy-change (2. order) : 0.5555188E-03 (-0.4208504E-02) number of electron 519.9999912 magnetization augmentation part -30.0917377 magnetization Broyden mixing: rms(total) = 0.38296E-01 rms(broyden)= 0.38287E-01 rms(prec ) = 0.56653E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0169 2.1373 2.1373 1.5663 0.8640 0.6800 0.6800 0.4275 0.3721 0.2878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25643.41482313 -Hartree energ DENC = -38703.36022544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1176.04838895 PAW double counting = 57280.44371817 -55023.21406738 entropy T*S EENTRO = -0.02853048 eigenvalues EBANDS = -2137.12410215 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -655.63467097 eV energy without entropy = -655.60614049 energy(sigma->0) = -655.62516081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 4.4508: real time 11.9562 SETDIJ: cpu time 0.3455: real time 0.3930 EDDAV: cpu time 7.6794: real time 15.3205 DOS: cpu time 0.0028: real time 0.0052 CHARGE: cpu time 0.2986: real time 4.4874 MIXING: cpu time 0.2079: real time 0.3121 -------------------------------------------- LOOP: cpu time 12.9906: real time 32.4908 eigenvalue-minimisations : 744 total energy-change (2. order) : 0.2454836E-02 (-0.1568657E-02) number of electron 519.9999912 magnetization augmentation part -30.0922010 magnetization Broyden mixing: rms(total) = 0.25184E-01 rms(broyden)= 0.25179E-01 rms(prec ) = 0.36344E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0398 2.2176 2.2176 1.8426 1.0414 0.7587 0.7587 0.5283 0.3954 0.3533 0.2848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 115.70992877 Ewald energy TEWEN = 25643.41482313 -Hartree energ DENC = -38707.14336947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1175.91670639 PAW double counting = 57244.22018218 -54986.97472026 entropy T*S EENTRO = -0.02798384 eigenvalues EBANDS = -2133.48654361 atomic energy EATOM = 13344.57217335 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -655.63221614 eV energy without entropy = -655.60423230 energy(sigma->0) = -655.62288819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 1.8393: real time 2.5399 SETDIJ: cpu time 0.0659: real time 0.1479