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 2022.01.24 14:43:17 running on 2 total cores distrk: each k-point on 2 cores, 1 groups distr: one band on NCORE= 1 cores, 2 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 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 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (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 0.999 0.250 0.649- 61 1.77 144 1.77 79 1.84 158 1.84 154 1.92 75 1.93 2 0.167 1.000 0.353- 82 1.77 63 1.77 80 1.86 97 1.86 93 1.92 76 1.92 3 0.000 0.250 0.563- 75 1.76 154 1.77 65 1.81 148 1.81 71 1.81 150 1.81 4 0.167 1.000 0.438- 76 1.77 93 1.77 86 1.80 67 1.80 89 1.81 72 1.81 5 1.000 0.250 0.481- 150 1.76 71 1.76 67 1.79 146 1.79 152 1.81 69 1.81 6 0.167 1.000 0.520- 72 1.76 89 1.77 85 1.79 68 1.79 90 1.81 71 1.81 7 1.000 0.250 0.401- 146 1.74 67 1.74 156 1.80 73 1.80 142 1.85 63 1.85 9 2.56 8 0.166 0.001 0.600- 68 1.74 85 1.74 75 1.79 94 1.80 81 1.84 64 1.85 10 2.56 9 1.000 0.250 0.325- 160 1.66 77 1.66 63 1.67 142 1.67 7 2.56 10 0.166 0.001 0.677- 98 1.66 79 1.66 64 1.68 81 1.68 8 2.56 11 0.000 0.749 0.649- 164 1.77 81 1.77 178 1.84 99 1.84 95 1.92 174 1.93 12 0.167 0.500 0.353- 62 1.77 83 1.77 77 1.86 100 1.86 73 1.92 96 1.92 13 1.000 0.750 0.563- 174 1.76 95 1.77 168 1.81 85 1.81 170 1.81 91 1.81 14 0.167 0.500 0.438- 96 1.77 73 1.77 66 1.80 87 1.80 69 1.81 92 1.81 15 1.000 0.750 0.481- 91 1.76 170 1.76 166 1.79 87 1.79 172 1.81 89 1.81 16 0.167 0.500 0.520- 92 1.77 69 1.77 65 1.79 88 1.79 70 1.81 91 1.81 17 1.000 0.750 0.401- 87 1.74 166 1.74 93 1.80 176 1.80 162 1.85 83 1.85 19 2.56 18 0.166 0.500 0.600- 65 1.74 88 1.74 74 1.80 95 1.80 84 1.84 61 1.85 20 2.56 19 1.000 0.750 0.325- 97 1.66 180 1.66 83 1.67 162 1.67 17 2.56 20 0.166 0.500 0.677- 78 1.66 99 1.66 61 1.68 84 1.68 18 2.56 21 0.333 0.250 0.649- 101 1.75 64 1.76 119 1.85 78 1.85 115 1.93 74 1.93 22 0.500 1.000 0.353- 103 1.77 122 1.77 120 1.86 137 1.86 116 1.92 133 1.92 23 0.334 0.251 0.564- 115 1.77 74 1.77 105 1.80 68 1.81 70 1.81 111 1.81 24 0.500 1.000 0.438- 116 1.77 133 1.77 126 1.80 107 1.80 112 1.81 129 1.81 25 0.333 0.250 0.482- 111 1.76 70 1.76 107 1.79 66 1.79 109 1.81 72 1.81 26 0.500 1.000 0.520- 129 1.76 112 1.77 125 1.79 108 1.79 130 1.81 111 1.81 27 0.333 0.250 0.402- 66 1.74 107 1.74 113 1.80 76 1.80 103 1.85 62 1.85 29 2.56 28 0.500 1.000 0.600- 108 1.74 125 1.74 134 1.80 115 1.80 121 1.84 104 1.84 30 2.56 29 0.333 0.250 0.325- 117 1.66 80 1.67 62 1.67 103 1.67 27 2.56 30 0.500 1.000 0.677- 119 1.66 138 1.66 121 1.68 104 1.68 28 2.56 31 0.332 0.752 0.648- 121 1.77 84 1.77 98 1.86 139 1.87 94 1.89 135 1.92 32 0.500 0.500 0.353- 123 1.77 102 1.77 140 1.86 117 1.86 136 1.92 113 1.92 33 0.333 0.750 0.563- 94 1.77 135 1.77 88 1.80 125 1.80 131 1.80 90 1.81 34 0.500 0.500 0.438- 136 1.77 113 1.77 127 1.80 106 1.80 132 1.81 109 1.81 35 0.333 0.750 0.481- 90 1.76 131 1.77 127 1.79 86 1.79 129 1.81 92 1.81 36 0.500 0.500 0.521- 109 1.77 132 1.77 105 1.79 128 1.79 110 1.81 131 1.81 37 0.333 0.750 0.401- 86 1.74 127 1.74 96 1.80 133 1.80 123 1.85 82 1.85 39 2.56 38 0.500 0.500 0.601- 128 1.74 105 1.75 114 1.79 135 1.79 124 1.86 101 1.86 40 2.53 39 0.333 0.750 0.325- 137 1.66 100 1.66 82 1.67 123 1.67 37 2.56 40 0.500 0.500 0.677- 124 1.64 101 1.65 118 1.67 139 1.67 38 2.53 41 0.668 0.247 0.648- 104 1.77 141 1.77 159 1.86 118 1.87 155 1.89 114 1.92 42 0.833 1.000 0.353- 143 1.77 162 1.77 177 1.86 160 1.86 156 1.92 173 1.92 43 0.666 0.250 0.563- 155 1.77 114 1.77 145 1.80 108 1.80 110 1.80 151 1.81 44 0.833 1.000 0.438- 173 1.77 156 1.77 147 1.80 166 1.80 152 1.81 169 1.81 45 0.667 0.250 0.481- 151 1.76 110 1.77 106 1.79 147 1.79 112 1.81 149 1.81 46 0.833 1.000 0.520- 169 1.76 152 1.77 148 1.79 165 1.79 151 1.81 170 1.81 47 0.667 0.250 0.401- 147 1.74 106 1.74 153 1.80 116 1.80 102 1.85 143 1.85 49 2.56 48 0.833 0.999 0.600- 165 1.74 148 1.74 174 1.79 155 1.80 144 1.84 161 1.85 50 2.56 49 0.667 0.250 0.325- 120 1.66 157 1.67 143 1.67 102 1.67 47 2.56 50 0.834 0.998 0.677- 159 1.66 178 1.66 161 1.68 144 1.68 48 2.56 51 0.666 0.749 0.649- 124 1.75 161 1.77 138 1.85 179 1.85 134 1.93 175 1.93 52 0.833 0.500 0.353- 163 1.77 142 1.77 157 1.86 180 1.86 176 1.92 153 1.92 53 0.666 0.749 0.564- 134 1.77 175 1.77 128 1.80 165 1.81 171 1.81 130 1.81 54 0.833 0.500 0.438- 153 1.77 176 1.77 167 1.80 146 1.80 172 1.81 149 1.81 55 0.666 0.750 0.482- 130 1.76 171 1.76 126 1.79 167 1.79 132 1.81 169 1.81 56 0.833 0.500 0.520- 149 1.76 172 1.77 168 1.79 145 1.79 171 1.81 150 1.81 57 0.667 0.750 0.402- 167 1.74 126 1.74 136 1.80 173 1.80 122 1.85 163 1.85 59 2.56 58 0.833 0.500 0.600- 168 1.74 145 1.74 175 1.80 154 1.80 141 1.84 164 1.84 60 2.56 59 0.667 0.750 0.325- 140 1.66 177 1.67 163 1.67 122 1.67 57 2.56 60 0.833 0.499 0.677- 179 1.66 158 1.66 164 1.68 141 1.68 58 2.56 61 0.098 0.398 0.642- 20 1.68 1 1.77 18 1.85 62 0.265 0.352 0.360- 29 1.67 12 1.77 27 1.85 63 0.068 0.148 0.360- 9 1.67 2 1.77 7 1.85 64 0.234 0.103 0.642- 10 1.68 21 1.76 8 1.85 65 0.102 0.402 0.561- 18 1.74 16 1.79 3 1.81 66 0.268 0.347 0.440- 27 1.74 25 1.79 14 1.80 67 0.065 0.152 0.440- 7 1.74 5 1.79 4 1.80 68 0.232 0.098 0.561- 8 1.74 6 1.79 23 1.81 69 0.102 0.403 0.480- 16 1.77 14 1.81 5 1.81 70 0.269 0.347 0.522- 25 1.76 16 1.81 23 1.81 71 0.065 0.153 0.521- 5 1.76 6 1.81 3 1.81 72 0.232 0.097 0.480- 6 1.76 4 1.81 25 1.81 73 0.101 0.402 0.398- 14 1.77 7 1.80 12 1.92 74 0.268 0.349 0.603- 23 1.77 18 1.80 21 1.93 75 0.066 0.152 0.603- 3 1.76 8 1.79 1 1.93 76 0.232 0.098 0.398- 4 1.77 27 1.80 2 1.92 77 0.091 0.387 0.314- 9 1.66 12 1.86 78 0.258 0.363 0.688- 20 1.66 21 1.85 79 0.074 0.138 0.687- 10 1.66 1 1.84 80 0.242 0.112 0.314- 29 1.67 2 1.86 81 0.098 0.899 0.642- 10 1.68 11 1.77 8 1.84 82 0.265 0.852 0.360- 39 1.67 2 1.77 37 1.85 83 0.068 0.648 0.360- 19 1.67 12 1.77 17 1.85 84 0.234 0.603 0.642- 20 1.68 31 1.77 18 1.84 85 0.102 0.902 0.561- 8 1.74 6 1.79 13 1.81 86 0.268 0.847 0.440- 37 1.74 35 1.79 4 1.80 87 0.065 0.652 0.440- 17 1.74 15 1.79 14 1.80 88 0.232 0.598 0.561- 18 1.74 16 1.79 33 1.80 89 0.102 0.903 0.480- 6 1.77 4 1.81 15 1.81 90 0.269 0.847 0.521- 35 1.76 6 1.81 33 1.81 91 0.065 0.653 0.521- 15 1.76 16 1.81 13 1.81 92 0.232 0.597 0.480- 16 1.77 35 1.81 14 1.81 93 0.101 0.902 0.398- 4 1.77 17 1.80 2 1.92 94 0.268 0.849 0.603- 33 1.77 8 1.80 31 1.89 95 0.065 0.652 0.603- 13 1.77 18 1.80 11 1.92 96 0.232 0.598 0.398- 14 1.77 37 1.80 12 1.92 97 0.091 0.887 0.314- 19 1.66 2 1.86 98 0.257 0.864 0.688- 10 1.66 31 1.86 99 0.075 0.637 0.688- 20 1.66 11 1.84 100 0.242 0.612 0.314- 39 1.66 12 1.86 101 0.432 0.398 0.643- 40 1.65 21 1.75 38 1.86 102 0.599 0.352 0.360- 49 1.67 32 1.77 47 1.85 103 0.401 0.148 0.360- 29 1.67 22 1.77 27 1.85 104 0.569 0.100 0.642- 30 1.68 41 1.77 28 1.84 105 0.435 0.403 0.562- 38 1.75 36 1.79 23 1.80 106 0.601 0.347 0.440- 47 1.74 45 1.79 34 1.80 107 0.398 0.152 0.440- 27 1.74 25 1.79 24 1.80 108 0.565 0.097 0.561- 28 1.74 26 1.79 43 1.80 109 0.435 0.403 0.480- 36 1.77 25 1.81 34 1.81 110 0.602 0.347 0.522- 45 1.77 43 1.80 36 1.81 111 0.398 0.153 0.522- 25 1.76 26 1.81 23 1.81 112 0.565 0.097 0.480- 26 1.77 45 1.81 24 1.81 113 0.434 0.402 0.398- 34 1.77 27 1.80 32 1.92 114 0.601 0.348 0.603- 43 1.77 38 1.79 41 1.92 115 0.399 0.153 0.603- 23 1.77 28 1.80 21 1.93 116 0.566 0.098 0.398- 24 1.77 47 1.80 22 1.92 117 0.425 0.387 0.314- 29 1.66 32 1.86 118 0.592 0.362 0.687- 40 1.67 41 1.87 119 0.409 0.137 0.688- 30 1.66 21 1.85 120 0.575 0.112 0.314- 49 1.66 22 1.86 121 0.431 0.899 0.642- 30 1.68 31 1.77 28 1.84 122 0.599 0.852 0.360- 59 1.67 22 1.77 57 1.85 123 0.401 0.648 0.360- 39 1.67 32 1.77 37 1.85 124 0.568 0.602 0.643- 40 1.64 51 1.75 38 1.86 125 0.435 0.903 0.561- 28 1.74 26 1.79 33 1.80 126 0.601 0.847 0.440- 57 1.74 55 1.79 24 1.80 127 0.398 0.652 0.440- 37 1.74 35 1.79 34 1.80 128 0.565 0.597 0.562- 38 1.74 36 1.79 53 1.80 129 0.435 0.903 0.480- 26 1.76 35 1.81 24 1.81 130 0.601 0.846 0.522- 55 1.76 26 1.81 53 1.81 131 0.398 0.653 0.522- 35 1.77 33 1.80 36 1.81 132 0.565 0.597 0.480- 36 1.77 55 1.81 34 1.81 133 0.434 0.902 0.398- 24 1.77 37 1.80 22 1.92 134 0.600 0.846 0.603- 53 1.77 28 1.80 51 1.93 135 0.399 0.652 0.603- 33 1.77 38 1.79 31 1.92 136 0.566 0.598 0.398- 34 1.77 57 1.80 32 1.92 137 0.425 0.887 0.314- 39 1.66 22 1.86 138 0.591 0.862 0.688- 30 1.66 51 1.85 139 0.408 0.638 0.687- 40 1.67 31 1.87 140 0.575 0.612 0.314- 59 1.66 32 1.86 141 0.766 0.397 0.642- 60 1.68 41 1.77 58 1.84 142 0.932 0.352 0.360- 9 1.67 52 1.77 7 1.85 143 0.735 0.148 0.360- 49 1.67 42 1.77 47 1.85 144 0.901 0.101 0.642- 50 1.68 1 1.77 48 1.84 145 0.768 0.402 0.561- 58 1.74 56 1.79 43 1.80 146 0.935 0.347 0.440- 7 1.74 5 1.79 54 1.80 147 0.732 0.152 0.440- 47 1.74 45 1.79 44 1.80 148 0.898 0.097 0.561- 48 1.74 46 1.79 3 1.81 149 0.768 0.402 0.480- 56 1.76 45 1.81 54 1.81 150 0.935 0.347 0.521- 5 1.76 56 1.81 3 1.81 151 0.731 0.153 0.521- 45 1.76 46 1.81 43 1.81 152 0.898 0.097 0.480- 46 1.77 44 1.81 5 1.81 153 0.768 0.401 0.398- 54 1.77 47 1.80 52 1.92 154 0.935 0.348 0.603- 3 1.77 58 1.80 1 1.92 155 0.732 0.151 0.603- 43 1.77 48 1.80 41 1.89 156 0.899 0.098 0.398- 44 1.77 7 1.80 42 1.92 157 0.758 0.387 0.314- 49 1.67 52 1.86 158 0.925 0.362 0.688- 60 1.66 1 1.84 159 0.743 0.135 0.688- 50 1.66 41 1.86 160 0.909 0.112 0.314- 9 1.66 42 1.86 161 0.765 0.896 0.642- 50 1.68 51 1.77 48 1.85 162 0.932 0.852 0.360- 19 1.67 42 1.77 17 1.85 163 0.735 0.648 0.360- 59 1.67 52 1.77 57 1.85 164 0.901 0.602 0.642- 60 1.68 11 1.77 58 1.84 165 0.768 0.902 0.561- 48 1.74 46 1.79 53 1.81 166 0.935 0.847 0.440- 17 1.74 15 1.79 44 1.80 167 0.732 0.652 0.440- 57 1.74 55 1.79 54 1.80 168 0.898 0.597 0.561- 58 1.74 56 1.79 13 1.81 169 0.768 0.903 0.480- 46 1.76 44 1.81 55 1.81 170 0.935 0.847 0.521- 15 1.76 46 1.81 13 1.81 171 0.731 0.652 0.522- 55 1.76 56 1.81 53 1.81 172 0.898 0.597 0.480- 56 1.77 54 1.81 15 1.81 173 0.768 0.901 0.398- 44 1.77 57 1.80 42 1.92 174 0.934 0.848 0.603- 13 1.76 48 1.79 11 1.93 175 0.732 0.650 0.603- 53 1.77 58 1.80 51 1.93 176 0.899 0.598 0.398- 54 1.77 17 1.80 52 1.92 177 0.758 0.887 0.314- 59 1.67 42 1.86 178 0.926 0.861 0.687- 50 1.66 11 1.84 179 0.742 0.636 0.688- 60 1.66 51 1.85 180 0.909 0.612 0.314- 19 1.66 52 1.86 181 0.484 0.464 0.835- LATTYP: Found a simple orthorhombic cell. ALAT = 8.3614800000 B/A-ratio = 1.5000000000 C/A-ratio = 3.9933301282 Lattice vectors: A1 = ( 0.0000000000, -8.3614800000, 0.0000000000) A2 = ( -12.5422200000, 0.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, -33.3901500000) 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 orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 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 orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic 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 : 3501.6758 direct lattice vectors reciprocal lattice vectors 12.542220000 0.000000000 0.000000000 0.079730702 0.000000000 0.000000000 0.000000000 8.361480000 0.000000000 0.000000000 0.119596052 0.000000000 0.000000000 0.000000000 33.390150000 0.000000000 0.000000000 0.029948952 length of vectors 12.542220000 8.361480000 33.390150000 0.079730702 0.119596052 0.029948952 position of ions in fractional coordinates (direct lattice) 0.999495500 0.250196490 0.649085720 0.166656380 0.999789490 0.352501210 0.000066870 0.249627240 0.563236700 0.166669110 0.999831480 0.438269120 0.999914660 0.249757310 0.481384290 0.166782430 0.999939370 0.520109230 0.999933240 0.249806790 0.401463560 0.166397620 0.000668280 0.600007050 0.999962370 0.249798680 0.324788310 0.165619870 0.001439800 0.676603140 0.000330550 0.749390900 0.649077450 0.166644350 0.499759640 0.352502360 0.999757450 0.749963630 0.563233870 0.166663030 0.499772630 0.438263200 0.999904900 0.749804500 0.481381610 0.166639530 0.499891460 0.520096100 0.999946730 0.749816770 0.401462990 0.166452850 0.499997900 0.600012980 0.999962110 0.749807560 0.324786500 0.166415720 0.500134320 0.676609010 0.333360340 0.250004970 0.649472800 0.499951970 0.999793470 0.352538740 0.333541110 0.250725100 0.563524740 0.499935250 0.999784100 0.438314710 0.333467830 0.250001250 0.481515830 0.499924410 0.999777320 0.520156380 0.333319050 0.249837900 0.401520820 0.499925720 0.999816950 0.600110130 0.333323790 0.249830900 0.324843950 0.499933590 0.999779510 0.676675090 0.331592960 0.752385420 0.648477330 0.499954020 0.499809970 0.352617430 0.333451400 0.749653250 0.563200210 0.499930450 0.499809740 0.438477200 0.333349030 0.749831010 0.481410110 0.499901040 0.499758570 0.520630050 0.333286030 0.749771680 0.401482660 0.499985950 0.499916220 0.601086440 0.333322670 0.749769800 0.324832930 0.499896310 0.499784390 0.676866800 0.668260320 0.247351880 0.648491720 0.833270060 0.999798430 0.352505130 0.666413710 0.249970120 0.563210080 0.833199590 0.999788200 0.438273650 0.666504710 0.249759600 0.481415020 0.833041450 0.999654280 0.520116980 0.666583540 0.249823120 0.401485470 0.833383320 0.998906360 0.600024610 0.666586360 0.249782490 0.324842230 0.834165710 0.998094070 0.676594900 0.666242250 0.749167150 0.649499300 0.833279130 0.499823730 0.352508920 0.666249330 0.748874130 0.563558610 0.833193120 0.499841870 0.438267480 0.666375340 0.749582830 0.481526520 0.833184180 0.499725120 0.520096130 0.666565240 0.749751110 0.401523720 0.833373700 0.499592330 0.600018120 0.666584680 0.749731900 0.324852470 0.833462000 0.499479760 0.676605490 0.098485270 0.397725170 0.641794300 0.265206170 0.351725880 0.359565290 0.068121660 0.147949720 0.359531930 0.234295980 0.103309040 0.641890040 0.101665230 0.402368610 0.561013620 0.268242870 0.347325480 0.440425550 0.065090700 0.152408510 0.440358800 0.231929750 0.097723180 0.561103230 0.101791320 0.402719340 0.479976110 0.268578990 0.347312690 0.521521730 0.064901040 0.152715940 0.521380280 0.231612980 0.097085540 0.480021530 0.101022540 0.401523740 0.398247870 0.268140650 0.349400100 0.603363330 0.065672750 0.151643960 0.603005840 0.232304690 0.098156400 0.398276330 0.091412270 0.387279780 0.313793990 0.257948110 0.363427440 0.687764370 0.073769140 0.138184880 0.687414810 0.241875750 0.112370400 0.313804960 0.098365760 0.898625470 0.641608390 0.265195560 0.851702470 0.359545280 0.068110430 0.647941100 0.359531080 0.233578530 0.603045160 0.641555390 0.101645050 0.902488710 0.560994490 0.268210650 0.847288230 0.440385300 0.065060400 0.652383530 0.440357100 0.231612380 0.597828150 0.561024610 0.101795770 0.902749060 0.479976960 0.268530090 0.847010780 0.521442180 0.064723360 0.652724910 0.521390440 0.231519490 0.597102290 0.480000150 0.101017400 0.901552550 0.398246930 0.267594890 0.848506080 0.603132770 0.065266550 0.651548380 0.603039580 0.232285760 0.598131370 0.398273000 0.091405840 0.887283390 0.313794780 0.256937810 0.864315560 0.687574620 0.074899200 0.637232970 0.687501030 0.241875020 0.612318960 0.313807550 0.431565380 0.397533040 0.643444640 0.598560060 0.351682870 0.359609620 0.401358830 0.147875080 0.359583660 0.568795330 0.100326910 0.641647320 0.434946810 0.402810680 0.561735110 0.601412970 0.347191740 0.440440760 0.398499490 0.152457770 0.440438280 0.565265970 0.096958900 0.561135450 0.435070480 0.402819400 0.480232330 0.601539430 0.346861170 0.521535890 0.398403600 0.153134880 0.521565250 0.564863280 0.096831190 0.480048230 0.434296550 0.401553860 0.398353510 0.600921820 0.348025550 0.603417720 0.399373610 0.153120280 0.603393080 0.565605150 0.098037490 0.398290860 0.424846800 0.387232050 0.313873030 0.592270130 0.361770840 0.687234590 0.408840710 0.137287790 0.687740180 0.575072200 0.112404640 0.313846370 0.431052560 0.899424990 0.641619050 0.598532170 0.851690160 0.359584920 0.401334740 0.647878860 0.359605210 0.568043370 0.601804040 0.643438600 0.434581350 0.902667510 0.561130460 0.601370220 0.847136620 0.440440630 0.398451350 0.652405880 0.440440830 0.564859990 0.596772340 0.561730380 0.434983760 0.902764230 0.480047090 0.601434400 0.846471000 0.521572140 0.398309480 0.652743560 0.521533280 0.564764630 0.596767010 0.480235840 0.434269610 0.901525890 0.398288290 0.600392740 0.846436730 0.603415270 0.398900800 0.651585490 0.603411050 0.565575150 0.598024380 0.398355280 0.424833900 0.887159980 0.313838410 0.591008230 0.862268590 0.687766450 0.407791360 0.638332940 0.687232470 0.575057560 0.612333640 0.313879150 0.766366540 0.396510840 0.641545810 0.931818760 0.351667620 0.359533190 0.734708790 0.147869810 0.359555100 0.901450710 0.100967780 0.641618060 0.768230930 0.401775690 0.561027260 0.934803760 0.347243800 0.440358770 0.731656860 0.152309830 0.440387990 0.898186410 0.097087510 0.561001640 0.768327320 0.402496970 0.480001570 0.935109230 0.346900310 0.521392230 0.731319480 0.152585310 0.521446990 0.898048260 0.096842220 0.479981260 0.767608250 0.401450310 0.398276000 0.934598200 0.348054120 0.603039760 0.732243510 0.151122250 0.603137380 0.898878950 0.098054370 0.398249200 0.758033970 0.387262080 0.313820600 0.924954570 0.362421120 0.687522440 0.742904630 0.135323080 0.687592960 0.908516050 0.112328380 0.313800580 0.765452370 0.896215290 0.641899690 0.931811060 0.851662440 0.359533350 0.734694940 0.647852450 0.359572660 0.901366560 0.601852790 0.641790560 0.767885940 0.901840750 0.561117970 0.934781930 0.847220590 0.440359180 0.731615610 0.652270610 0.440429480 0.898158820 0.597268340 0.561019910 0.768240850 0.902510470 0.480026740 0.934934700 0.846890520 0.521380810 0.731222190 0.652255300 0.521534680 0.898046360 0.596898700 0.479979700 0.767590950 0.901427870 0.398280060 0.934171780 0.847945520 0.603009930 0.731596170 0.650087950 0.603389360 0.898866520 0.598076940 0.398248830 0.758032420 0.887217690 0.313815030 0.926032310 0.861382120 0.687413600 0.741955580 0.636164400 0.687780220 0.908508660 0.612330910 0.313803250 0.483946940 0.464126010 0.835357670 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 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 131 131 132 132 133 133 134 134 135 135 136 136 137 137 138 138 139 139 140 140 141 141 142 142 143 143 144 144 145 145 146 146 147 147 148 148 149 149 150 150 151 151 152 152 153 153 154 154 155 155 156 156 157 157 158 158 159 159 160 160 161 161 162 162 163 163 164 164 165 165 166 166 167 167 168 168 169 169 170 170 171 171 172 172 173 173 174 174 175 175 176 176 177 177 178 178 179 179 180 180 181 181 ---------------------------------------------------------------------------------------- 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 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.500000 0.500000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.039865 0.000000 0.000000 1.000000 0.000000 0.059798 0.000000 1.000000 0.039865 0.059798 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 580 number of dos NEDOS = 301 number of ions NIONS = 181 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 451584 max r-space proj IRMAX = 1471 max aug-charges IRDMAX= 4511 dimension x,y,z NGX = 64 NGY = 42 NGZ = 168 dimension x,y,z NGXF= 128 NGYF= 84 NGZF= 336 support grid NGXF= 128 NGYF= 84 NGZF= 336 ions per type = 60 120 1 NGX,Y,Z is equivalent to a cutoff of 8.48, 8.35, 8.36 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.97, 16.70, 16.73 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 = 400.0 eV 29.40 Ry 5.42 a.u. 20.45 13.64 54.45*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 613.6 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 -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= -0.359E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 16.00 19.00 Ionic Valenz ZVAL = 4.00 6.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 967.0000 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 = 0.43E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 19.35 130.56 Fermi-wavevector in a.u.,A,eV,Ry = 1.066085 2.014608 15.463517 1.136536 Thomas-Fermi vector in A = 2.201657 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 96 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3501.68 direct lattice vectors reciprocal lattice vectors 12.542220000 0.000000000 0.000000000 0.079730702 0.000000000 0.000000000 0.000000000 8.361480000 0.000000000 0.000000000 0.119596052 0.000000000 0.000000000 0.000000000 33.390150000 0.000000000 0.000000000 0.029948952 length of vectors 12.542220000 8.361480000 33.390150000 0.079730702 0.119596052 0.029948952 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.03986535 0.00000000 0.00000000 0.250 0.00000000 0.05979803 0.00000000 0.250 0.03986535 0.05979803 0.00000000 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.50000000 0.50000000 0.00000000 0.250 position of ions in fractional coordinates (direct lattice) 0.99949550 0.25019649 0.64908572 0.16665638 0.99978949 0.35250121 0.00006687 0.24962724 0.56323670 0.16666911 0.99983148 0.43826912 0.99991466 0.24975731 0.48138429 0.16678243 0.99993937 0.52010923 0.99993324 0.24980679 0.40146356 0.16639762 0.00066828 0.60000705 0.99996237 0.24979868 0.32478831 0.16561987 0.00143980 0.67660314 0.00033055 0.74939090 0.64907745 0.16664435 0.49975964 0.35250236 0.99975745 0.74996363 0.56323387 0.16666303 0.49977263 0.43826320 0.99990490 0.74980450 0.48138161 0.16663953 0.49989146 0.52009610 0.99994673 0.74981677 0.40146299 0.16645285 0.49999790 0.60001298 0.99996211 0.74980756 0.32478650 0.16641572 0.50013432 0.67660901 0.33336034 0.25000497 0.64947280 0.49995197 0.99979347 0.35253874 0.33354111 0.25072510 0.56352474 0.49993525 0.99978410 0.43831471 0.33346783 0.25000125 0.48151583 0.49992441 0.99977732 0.52015638 0.33331905 0.24983790 0.40152082 0.49992572 0.99981695 0.60011013 0.33332379 0.24983090 0.32484395 0.49993359 0.99977951 0.67667509 0.33159296 0.75238542 0.64847733 0.49995402 0.49980997 0.35261743 0.33345140 0.74965325 0.56320021 0.49993045 0.49980974 0.43847720 0.33334903 0.74983101 0.48141011 0.49990104 0.49975857 0.52063005 0.33328603 0.74977168 0.40148266 0.49998595 0.49991622 0.60108644 0.33332267 0.74976980 0.32483293 0.49989631 0.49978439 0.67686680 0.66826032 0.24735188 0.64849172 0.83327006 0.99979843 0.35250513 0.66641371 0.24997012 0.56321008 0.83319959 0.99978820 0.43827365 0.66650471 0.24975960 0.48141502 0.83304145 0.99965428 0.52011698 0.66658354 0.24982312 0.40148547 0.83338332 0.99890636 0.60002461 0.66658636 0.24978249 0.32484223 0.83416571 0.99809407 0.67659490 0.66624225 0.74916715 0.64949930 0.83327913 0.49982373 0.35250892 0.66624933 0.74887413 0.56355861 0.83319312 0.49984187 0.43826748 0.66637534 0.74958283 0.48152652 0.83318418 0.49972512 0.52009613 0.66656524 0.74975111 0.40152372 0.83337370 0.49959233 0.60001812 0.66658468 0.74973190 0.32485247 0.83346200 0.49947976 0.67660549 0.09848527 0.39772517 0.64179430 0.26520617 0.35172588 0.35956529 0.06812166 0.14794972 0.35953193 0.23429598 0.10330904 0.64189004 0.10166523 0.40236861 0.56101362 0.26824287 0.34732548 0.44042555 0.06509070 0.15240851 0.44035880 0.23192975 0.09772318 0.56110323 0.10179132 0.40271934 0.47997611 0.26857899 0.34731269 0.52152173 0.06490104 0.15271594 0.52138028 0.23161298 0.09708554 0.48002153 0.10102254 0.40152374 0.39824787 0.26814065 0.34940010 0.60336333 0.06567275 0.15164396 0.60300584 0.23230469 0.09815640 0.39827633 0.09141227 0.38727978 0.31379399 0.25794811 0.36342744 0.68776437 0.07376914 0.13818488 0.68741481 0.24187575 0.11237040 0.31380496 0.09836576 0.89862547 0.64160839 0.26519556 0.85170247 0.35954528 0.06811043 0.64794110 0.35953108 0.23357853 0.60304516 0.64155539 0.10164505 0.90248871 0.56099449 0.26821065 0.84728823 0.44038530 0.06506040 0.65238353 0.44035710 0.23161238 0.59782815 0.56102461 0.10179577 0.90274906 0.47997696 0.26853009 0.84701078 0.52144218 0.06472336 0.65272491 0.52139044 0.23151949 0.59710229 0.48000015 0.10101740 0.90155255 0.39824693 0.26759489 0.84850608 0.60313277 0.06526655 0.65154838 0.60303958 0.23228576 0.59813137 0.39827300 0.09140584 0.88728339 0.31379478 0.25693781 0.86431556 0.68757462 0.07489920 0.63723297 0.68750103 0.24187502 0.61231896 0.31380755 0.43156538 0.39753304 0.64344464 0.59856006 0.35168287 0.35960962 0.40135883 0.14787508 0.35958366 0.56879533 0.10032691 0.64164732 0.43494681 0.40281068 0.56173511 0.60141297 0.34719174 0.44044076 0.39849949 0.15245777 0.44043828 0.56526597 0.09695890 0.56113545 0.43507048 0.40281940 0.48023233 0.60153943 0.34686117 0.52153589 0.39840360 0.15313488 0.52156525 0.56486328 0.09683119 0.48004823 0.43429655 0.40155386 0.39835351 0.60092182 0.34802555 0.60341772 0.39937361 0.15312028 0.60339308 0.56560515 0.09803749 0.39829086 0.42484680 0.38723205 0.31387303 0.59227013 0.36177084 0.68723459 0.40884071 0.13728779 0.68774018 0.57507220 0.11240464 0.31384637 0.43105256 0.89942499 0.64161905 0.59853217 0.85169016 0.35958492 0.40133474 0.64787886 0.35960521 0.56804337 0.60180404 0.64343860 0.43458135 0.90266751 0.56113046 0.60137022 0.84713662 0.44044063 0.39845135 0.65240588 0.44044083 0.56485999 0.59677234 0.56173038 0.43498376 0.90276423 0.48004709 0.60143440 0.84647100 0.52157214 0.39830948 0.65274356 0.52153328 0.56476463 0.59676701 0.48023584 0.43426961 0.90152589 0.39828829 0.60039274 0.84643673 0.60341527 0.39890080 0.65158549 0.60341105 0.56557515 0.59802438 0.39835528 0.42483390 0.88715998 0.31383841 0.59100823 0.86226859 0.68776645 0.40779136 0.63833294 0.68723247 0.57505756 0.61233364 0.31387915 0.76636654 0.39651084 0.64154581 0.93181876 0.35166762 0.35953319 0.73470879 0.14786981 0.35955510 0.90145071 0.10096778 0.64161806 0.76823093 0.40177569 0.56102726 0.93480376 0.34724380 0.44035877 0.73165686 0.15230983 0.44038799 0.89818641 0.09708751 0.56100164 0.76832732 0.40249697 0.48000157 0.93510923 0.34690031 0.52139223 0.73131948 0.15258531 0.52144699 0.89804826 0.09684222 0.47998126 0.76760825 0.40145031 0.39827600 0.93459820 0.34805412 0.60303976 0.73224351 0.15112225 0.60313738 0.89887895 0.09805437 0.39824920 0.75803397 0.38726208 0.31382060 0.92495457 0.36242112 0.68752244 0.74290463 0.13532308 0.68759296 0.90851605 0.11232838 0.31380058 0.76545237 0.89621529 0.64189969 0.93181106 0.85166244 0.35953335 0.73469494 0.64785245 0.35957266 0.90136656 0.60185279 0.64179056 0.76788594 0.90184075 0.56111797 0.93478193 0.84722059 0.44035918 0.73161561 0.65227061 0.44042948 0.89815882 0.59726834 0.56101991 0.76824085 0.90251047 0.48002674 0.93493470 0.84689052 0.52138081 0.73122219 0.65225530 0.52153468 0.89804636 0.59689870 0.47997970 0.76759095 0.90142787 0.39828006 0.93417178 0.84794552 0.60300993 0.73159617 0.65008795 0.60338936 0.89886652 0.59807694 0.39824883 0.75803242 0.88721769 0.31381503 0.92603231 0.86138212 0.68741360 0.74195558 0.63616440 0.68778022 0.90850866 0.61233091 0.31380325 0.48394694 0.46412601 0.83535767 position of ions in cartesian coordinates (Angst): 12.53589245 2.09201295 21.67306955 2.09024098 8.35971982 11.77006828 0.00083870 2.08725317 18.80655790 2.09040064 8.36007092 14.63387166 12.54114965 2.08834075 16.07349365 2.09182193 8.36097304 17.36652521 12.54138268 2.08875448 13.40492849 2.08699556 0.00558781 20.03432540 12.54174804 2.08868667 10.84473039 2.07724085 0.01203886 22.59188034 0.00414583 6.26601702 21.67279342 2.09009010 4.17873023 11.77010668 12.53917788 6.27080589 18.80646340 2.09032439 4.17883885 14.63367399 12.54102723 6.26947533 16.07340417 2.09002965 4.17983244 17.36608679 12.54155188 6.26957793 13.40490946 2.08768826 4.18072244 20.03452340 12.54174478 6.26950092 10.84466995 2.08722257 4.18186311 22.59207634 4.18107872 2.09041156 21.68599421 6.27050760 8.35975310 11.77132141 4.18334598 2.09643291 18.81617560 6.27029789 8.35967476 14.63539391 4.18242689 2.09038045 16.07788579 6.27016193 8.35961807 17.36809955 4.18056086 2.08901460 13.40684041 6.27017836 8.35994943 20.03776726 4.18062031 2.08895607 10.84658822 6.27027707 8.35963638 22.59428276 4.15891185 6.29105564 21.65275532 6.27053331 4.17915107 11.77394888 4.18222082 6.26821066 18.80533949 6.27023769 4.17914914 14.64081948 4.18093687 6.26969699 16.07435578 6.26986882 4.17872129 17.38391546 4.18014671 6.26920091 13.40556624 6.27093378 4.18003948 20.07036639 4.18060626 6.26918519 10.84622026 6.26980950 4.17893718 22.60068398 8.38146795 2.06822780 21.65323580 10.45105641 8.35979458 11.77019917 8.35830736 2.09012016 18.80566905 10.45017256 8.35970904 14.63402291 8.35944870 2.08835990 16.07451973 10.44818914 8.35858927 17.36678398 8.36043741 2.08889102 13.40566007 10.45247694 8.35233555 20.03491173 8.36047278 2.08855129 10.84653079 10.46228985 8.34554360 22.59160520 8.35615687 6.26414614 21.68687905 10.45117017 4.17926612 11.77032572 8.35624567 6.26169606 18.81730652 10.45009141 4.17941780 14.63381690 8.35782612 6.26762184 16.07824273 10.44997929 4.17844160 17.36608780 8.36020788 6.26902891 13.40693724 10.45235629 4.17733128 20.03469503 8.36045171 6.26886829 10.84687270 10.45346377 4.17639002 22.59195880 1.23522392 3.32557105 21.42960795 3.32627413 2.94094891 12.00593897 0.85439685 1.23707862 12.00482507 2.93859173 0.86381647 21.43280472 1.27510768 3.36439709 18.73232892 3.36436109 2.90415505 14.70587518 0.81638188 1.27436071 14.70364639 2.90891395 0.81711042 18.73532102 1.27668913 3.36732971 16.02647431 3.36857678 2.90404811 17.41368879 0.81400312 1.27693128 17.40896576 2.90494095 0.81177880 16.02799089 1.26704692 3.35733272 13.29755612 3.36307902 2.92150195 20.14639209 0.82368208 1.26796794 20.13445545 2.91361653 0.82073278 13.29850640 1.14651280 3.23823213 10.47762840 3.23524194 3.03879127 22.96455548 0.92522878 1.15543011 22.95288362 3.03365887 0.93958285 10.47799469 1.23372500 7.51383889 21.42340038 3.32614106 7.12149317 12.00527083 0.85425600 5.41774655 12.00479669 2.92959331 5.04235004 21.42163071 1.27485458 7.54614130 18.73169017 3.36395698 7.08458359 14.70453122 0.81600185 5.45489184 14.70358962 2.90493342 4.99872812 18.73269588 1.27674494 7.54831821 16.02650269 3.36796347 7.08226370 17.41103261 0.81177462 5.45774628 17.40930500 2.90376838 4.99265886 16.02727701 1.26698245 7.53831362 13.29752473 3.35623398 7.09476662 20.13869366 0.81858743 5.44790875 20.13558203 2.91337910 5.00126349 13.29839521 1.14643215 7.41900232 10.47765477 3.22257054 7.22695727 22.95821970 0.93940224 5.32821073 22.95576252 3.03364971 5.11989274 10.47808117 5.41278794 3.32396456 21.48471305 7.50727196 2.94058928 12.00741915 5.03393074 1.23645452 12.00655234 7.13395616 0.83888145 21.42470026 5.45519858 3.36809344 18.75641958 7.54305378 2.90303679 14.70638304 4.99806827 1.27477259 14.70630023 7.08969015 0.81071990 18.73639685 5.45674968 3.36816636 16.03502953 7.54463987 2.90027274 17.41416160 4.99686560 1.28043424 17.41514193 7.08463953 0.80965206 16.02888241 5.44704288 3.35758457 13.30108345 7.53689367 2.91000868 20.14820818 5.00903168 1.28031216 20.14738545 7.09394422 0.81973851 13.29899156 5.32852203 3.23783304 10.48026755 7.42838227 3.02493964 22.94686605 5.12777013 1.14792911 22.96374777 7.21268205 0.93986915 10.47937737 5.40635604 7.52052407 21.42375632 7.50692215 7.12139024 12.00659442 5.03362860 5.41722613 12.00727190 7.12452492 5.03197244 21.48451137 5.45061490 7.54763633 18.73623023 7.54251760 7.08331591 14.70637870 4.99746449 5.45507872 14.70638538 7.08459826 4.98989999 18.75626165 5.45566201 7.54844505 16.02884434 7.54332256 7.07775034 17.41537199 4.99568513 5.45790222 17.41407445 7.08340224 4.98985542 16.03514673 5.44670499 7.53809070 13.29890575 7.53025783 7.07746379 20.14812638 5.00310159 5.44821904 20.14798547 7.09356796 5.00036889 13.30114255 5.32836024 7.41797043 10.47911159 7.41255524 7.20984157 22.96462493 5.11460895 5.33740811 22.94679526 7.21249843 5.12001548 10.48047190 9.61193775 3.31541746 21.42131083 11.68707589 2.94046177 12.00486714 9.21487928 1.23641046 12.00559872 11.30619312 0.84424007 21.42372327 9.63532133 3.35943940 18.73278437 11.72451441 2.90347209 14.70364538 9.17660130 1.27353560 14.70462104 11.26525156 0.81179527 18.73192891 9.63653028 3.36547036 16.02732442 11.72834569 2.90060000 17.40936477 9.17236981 1.27583902 17.41119321 11.26351885 0.80974429 16.02664627 9.62751155 3.35671874 13.29849538 11.72193624 2.91024756 20.13558804 9.18395920 1.26360567 20.13884759 11.27393754 0.81987965 13.29760053 9.50742882 3.23808414 10.47851691 11.60098371 3.03037695 22.95647740 9.31767331 1.13150123 22.95883207 11.39480817 0.93923150 10.47784844 9.60047202 7.49368622 21.43312693 11.68697931 7.12115846 12.00487249 9.21470557 5.41700530 12.00618505 11.30513770 5.03238007 21.42948307 9.63099439 7.54072339 18.73581319 11.72424062 7.08401802 14.70365907 9.17608394 5.45394766 14.70600640 11.26490552 4.99404728 18.73253895 9.63544575 7.54632324 16.02816485 11.72615669 7.08125815 17.40898345 9.17114958 5.45381965 17.41412120 11.26349502 4.99095654 16.02659418 9.62729456 7.53727111 13.29863095 11.71658798 7.09007951 20.13459201 9.17584012 5.43569739 20.14726124 11.27378164 5.00080837 13.29758817 9.50740938 7.41845297 10.47833092 11.61450096 7.20242937 22.95284322 9.30577011 5.31927591 22.96508471 11.39471549 5.11999266 10.47793759 6.06976899 3.88078035 27.89271790 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 63699 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 63596 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 63560 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 63580 maximum and minimum number of plane-waves per node : 63699 63560 maximum number of plane-waves: 63699 maximum index in each direction: IXMAX= 20 IYMAX= 13 IZMAX= 54 IXMIN= -20 IYMIN= -14 IZMIN= -54 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 84 to avoid them WARNING: aliasing errors must be expected set NGY to 56 to avoid them WARNING: aliasing errors must be expected set NGZ to 224 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 1456908. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 20269. kBytes fftplans : 62710. kBytes grid : 134227. kBytes one-center: 556. kBytes wavefun : 1209146. kBytes INWAV: cpu time 0.0001: real time 0.0001 Broyden mixing: mesh for mixing (old mesh) NGX = 41 NGY = 27 NGZ =109 (NGX =128 NGY = 84 NGZ =336) gives a total of 120663 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 967.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1392 Maximum index for augmentation-charges 2103 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.117 Maximum number of real-space cells 3x 5x 2 Maximum number of reciprocal cells 2x 2x 5 FEWALD: cpu time 0.0816: real time 0.0815 ----------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.9093: real time 0.9090 SETDIJ: cpu time 0.0919: real time 0.0918 EDDAV: cpu time 98.1017: real time 98.1072 DOS: cpu time 0.0040: real time 0.0040 -------------------------------------------- LOOP: cpu time 99.1086: real time 99.1139 eigenvalue-minimisations : 4952 total energy-change (2. order) : 0.8172919E+04 (-0.4206983E+05) number of electron 967.0000000 magnetization augmentation part 967.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 913.82676839 Ewald energy TEWEN = 719704.40604628 -Hartree energ DENC = -773066.77899130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2923.23609084 PAW double counting = 47412.57301429 -46577.91816411 entropy T*S EENTRO = -0.01181025 eigenvalues EBANDS = -1851.39206215 atomic energy EATOM = 58714.97800607 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 8172.91889805 eV energy without entropy = 8172.93070830 energy(sigma->0) = 8172.92283480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 115.7454: real time 115.7566 DOS: cpu time 0.0033: real time 0.0033 -------------------------------------------- LOOP: cpu time 115.7491: real time 115.7603 eigenvalue-minimisations : 6052 total energy-change (2. order) :-0.8652288E+04 (-0.8397738E+04) number of electron 967.0000000 magnetization augmentation part 967.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 913.82676839 Ewald energy TEWEN = 719704.40604628 -Hartree energ DENC = -773066.77899130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2923.23609084 PAW double counting = 47412.57301429 -46577.91816411 entropy T*S EENTRO = -0.00941485 eigenvalues EBANDS = -10503.68205087 atomic energy EATOM = 58714.97800607 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.36869527 eV energy without entropy = -479.35928042 energy(sigma->0) = -479.36555699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 104.7254: real time 104.7490 DOS: cpu time 0.0055: real time 0.0055 -------------------------------------------- LOOP: cpu time 104.7312: real time 104.7548 eigenvalue-minimisations : 5336 total energy-change (2. order) :-0.1005277E+04 (-0.9987971E+03) number of electron 967.0000000 magnetization augmentation part 967.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 913.82676839 Ewald energy TEWEN = 719704.40604628 -Hartree energ DENC = -773066.77899130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2923.23609084 PAW double counting = 47412.57301429 -46577.91816411 entropy T*S EENTRO = -0.08089161 eigenvalues EBANDS = -11508.88746637 atomic energy EATOM = 58714.97800607 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1484.64558753 eV energy without entropy = -1484.56469592 energy(sigma->0) = -1484.61862366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 104.9553: real time 105.0356 DOS: cpu time 0.0034: real time 0.0034 -------------------------------------------- LOOP: cpu time 104.9590: real time 105.0393 eigenvalue-minimisations : 5360 total energy-change (2. order) :-0.2508941E+02 (-0.2498762E+02) number of electron 967.0000000 magnetization augmentation part 967.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 913.82676839 Ewald energy TEWEN = 719704.40604628 -Hartree energ DENC = -773066.77899130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2923.23609084 PAW double counting = 47412.57301429 -46577.91816411 entropy T*S EENTRO = -0.08182895 eigenvalues EBANDS = -11533.97593535 atomic energy EATOM = 58714.97800607 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1509.73499385 eV energy without entropy = -1509.65316490 energy(sigma->0) = -1509.70771753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 105.2645: real time 105.2683 DOS: cpu time 0.0047: real time 0.0047 CHARGE: cpu time 1.5181: real time 1.5265 MIXING: cpu time 0.0273: real time 0.0273 -------------------------------------------- LOOP: cpu time 106.8150: real time 106.8272 eigenvalue-minimisations : 5384 total energy-change (2. order) :-0.7720454E+00 (-0.7703101E+00) number of electron 966.9999502 magnetization augmentation part 87.0648173 magnetization Broyden mixing: rms(total) = 0.93961E+01 rms(broyden)= 0.93898E+01 rms(prec ) = 0.95787E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 913.82676839 Ewald energy TEWEN = 719704.40604628 -Hartree energ DENC = -773066.77899130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2923.23609084 PAW double counting = 47412.57301429 -46577.91816411 entropy T*S EENTRO = -0.08187174 eigenvalues EBANDS = -11534.74793792 atomic energy EATOM = 58714.97800607 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1510.50703920 eV energy without entropy = -1510.42516746 energy(sigma->0) = -1510.47974862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.8275: real time 0.8273 SETDIJ: cpu time 0.0842: real time 0.0842 EDDAV: cpu time 101.1023: real time 101.1030 DOS: cpu time 0.0036: real time 0.0036 CHARGE: cpu time 1.6150: real time 1.6241 MIXING: cpu time 0.0301: real time 0.0301 -------------------------------------------- LOOP: cpu time 103.6631: real time 103.6726 eigenvalue-minimisations : 5080 total energy-change (2. order) : 0.1486493E+03 (-0.6323187E+02) number of electron 966.9999637 magnetization augmentation part 72.1587734 magnetization Broyden mixing: rms(total) = 0.43005E+01 rms(broyden)= 0.42975E+01 rms(prec ) = 0.43259E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1131 1.1131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 913.82676839 Ewald energy TEWEN = 719704.40604628 -Hartree energ DENC = -774950.84362034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3040.58891046 PAW double counting = 73727.67291889 -72924.49461279 entropy T*S EENTRO = 0.07655948 eigenvalues EBANDS = -9588.06871724 atomic energy EATOM = 58714.97800607 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1361.85774081 eV energy without entropy = -1361.93430029 energy(sigma->0) = -1361.88326063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.8660: real time 0.8657 SETDIJ: cpu time 0.0836: real time 0.0836 EDDAV: cpu time 104.3694: real time 104.3602 DOS: cpu time 0.0036: real time 0.0036 CHARGE: cpu time 1.5574: real time 1.5594 MIXING: cpu time 0.0293: real time 0.0293 -------------------------------------------- LOOP: cpu time 106.9098: real time 106.9021 eigenvalue-minimisations : 5296 total energy-change (2. order) : 0.1361365E+01 (-0.2835593E+01) number of electron 966.9999595 magnetization augmentation part 70.8021036 magnetization Broyden mixing: rms(total) = 0.20149E+01 rms(broyden)= 0.20142E+01 rms(prec ) = 0.20542E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1236 0.9810 1.2662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 913.82676839 Ewald energy TEWEN = 719704.40604628 -Hartree energ DENC = -775065.19925044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3055.60337549 PAW double counting = 99263.32301111 -98459.81752049 entropy T*S EENTRO = -0.08795882 eigenvalues EBANDS = -9487.52885366 atomic energy EATOM = 58714.97800607 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1360.49637608 eV energy without entropy = -1360.40841727 energy(sigma->0) = -1360.46705648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.7519: real time 0.7517 SETDIJ: cpu time 0.0860: real time 0.0859 EDDAV: cpu time 107.1988: real time 107.1981 DOS: cpu time 0.0035: real time 0.0035 CHARGE: cpu time 1.2238: real time 1.2255 MIXING: cpu time 0.0301: real time 0.0301 -------------------------------------------- LOOP: cpu time 109.2945: real time 109.2954 eigenvalue-minimisations : 5464 total energy-change (2. order) :-0.1706048E+01 (-0.4657383E+01) number of electron 966.9999636 magnetization augmentation part 71.1163642 magnetization Broyden mixing: rms(total) = 0.13935E+01 rms(broyden)= 0.13928E+01 rms(prec ) = 0.14370E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0936 1.5504 1.1904 0.5399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 913.82676839 Ewald energy TEWEN = 719704.40604628 -Hartree energ DENC = -775362.52868938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3058.30983708 PAW double counting = 109928.86705591 -109124.31769598 entropy T*S EENTRO = 0.06836665 eigenvalues EBANDS = -9195.81211924 atomic energy EATOM = 58714.97800607 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1362.20242422 eV energy without entropy = -1362.27079088 energy(sigma->0) = -1362.22521311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.7865: real time 0.7863 SETDIJ: cpu time 0.0826: real time 0.0826 EDDAV: cpu time 101.8741: real time 101.8750 DOS: cpu time 0.0036: real time 0.0036 CHARGE: cpu time 1.2831: real time 1.2850 MIXING: cpu time 0.0305: real time 0.0305 -------------------------------------------- LOOP: cpu time 104.0608: real time 104.0634 eigenvalue-minimisations : 5128 total energy-change (2. order) : 0.3291888E+01 (-0.5034095E+00) number of electron 966.9999631 magnetization augmentation part 71.0320736 magnetization Broyden mixing: rms(total) = 0.81317E+00 rms(broyden)= 0.81314E+00 rms(prec ) = 0.86777E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2932 2.0615 1.4560 0.9745 0.6807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 913.82676839 Ewald energy TEWEN = 719704.40604628 -Hartree energ DENC = -775316.03980964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3061.52706112 PAW double counting = 115748.99031146 -114945.02447560 entropy T*S EENTRO = 0.15886943 eigenvalues EBANDS = -9241.73331410 atomic energy EATOM = 58714.97800607 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1358.91053658 eV energy without entropy = -1359.06940602 energy(sigma->0) = -1358.96349306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.7665: real time 0.7663 SETDIJ: cpu time 0.0883: real time 0.0882 EDDAV: cpu time 123.4838: real time 123.4779 DOS: cpu time 0.0035: real time 0.0035 CHARGE: cpu time 1.4269: real time 1.4291 MIXING: cpu time 0.0329: real time 0.0329 -------------------------------------------- LOOP: cpu time 125.8023: real time 125.7984 eigenvalue-minimisations : 6456 total energy-change (2. order) :-0.1359461E+02 (-0.5785509E+01) number of electron 966.9999535 magnetization augmentation part 69.2671753 magnetization Broyden mixing: rms(total) = 0.41974E+01 rms(broyden)= 0.41960E+01 rms(prec ) = 0.45575E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1025 2.3915 1.3679 1.0146 0.4971 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 913.82676839 Ewald energy TEWEN = 719704.40604628 -Hartree energ DENC = -775060.14114865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3064.54381828 PAW double counting = 118403.29737494 -117599.85653919 entropy T*S EENTRO = -0.01439245 eigenvalues EBANDS = -9513.54508152 atomic energy EATOM = 58714.97800607 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1372.50514785 eV energy without entropy = -1372.49075540 energy(sigma->0) = -1372.50035037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.7661: real time 0.7659 SETDIJ: cpu time 0.0827: real time 0.0827 EDDAV: cpu time 115.2055: real time 115.2042 DOS: cpu time 0.0034: real time 0.0034 CHARGE: cpu time 1.2988: real time 1.3025 MIXING: cpu time 0.0336: real time 0.0336 -------------------------------------------- LOOP: cpu time 117.3905: real time 117.3927 eigenvalue-minimisations : 5940 total energy-change (2. order) : 0.1305400E+02 (-0.1389342E+01) number of electron 966.9999611 magnetization augmentation part 71.0120471 magnetization Broyden mixing: rms(total) = 0.43677E+00 rms(broyden)= 0.43224E+00 rms(prec ) = 0.46049E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0270 2.5161 1.3384 1.0714 0.4805 0.4805 0.2754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 913.82676839 Ewald energy TEWEN = 719704.40604628 -Hartree energ DENC = -775209.06901241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3064.27794461 PAW double counting = 119783.81663661 -118979.99794272 entropy T*S EENTRO = -0.08643701 eigenvalues EBANDS = -9351.60315322 atomic energy EATOM = 58714.97800607 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1359.45114340 eV energy without entropy = -1359.36470639 energy(sigma->0) = -1359.42233107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.7803: real time 0.7801 SETDIJ: cpu time 0.0828: real time 0.0828 EDDAV: cpu time 106.2992: real time 106.2967 DOS: cpu time 0.0040: real time 0.0040 CHARGE: cpu time 1.2661: real time 1.2681 MIXING: cpu time 0.0357: real time 0.0357 -------------------------------------------- LOOP: cpu time 108.4685: real time 108.4679 eigenvalue-minimisations : 5384 total energy-change (2. order) : 0.2643542E+00 (-0.4745998E-01) number of electron 966.9999616 magnetization augmentation part 71.0229835 magnetization Broyden mixing: rms(total) = 0.33999E+00 rms(broyden)= 0.33963E+00 rms(prec ) = 0.36440E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9807 2.5103 1.3741 1.0739 0.5762 0.5762 0.5085 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 913.82676839 Ewald energy TEWEN = 719704.40604628 -Hartree energ DENC = -775286.89435038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3064.94593082 PAW double counting = 120043.62010160 -119239.94548754 entropy T*S EENTRO = -0.08652742 eigenvalues EBANDS = -9274.03727699 atomic energy EATOM = 58714.97800607 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1359.18678918 eV energy without entropy = -1359.10026176 energy(sigma->0) = -1359.15794670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.7658: real time 0.7656 SETDIJ: cpu time 0.0829: real time 0.0829 EDDAV: cpu time 109.7298: real time 109.7253 DOS: cpu time 0.0035: real time 0.0035 CHARGE: cpu time 1.2824: real time 1.2845 MIXING: cpu time 0.0374: real time 0.0374 -------------------------------------------- LOOP: cpu time 111.9022: real time 111.8996 eigenvalue-minimisations : 5608 total energy-change (2. order) : 0.1507132E+00 (-0.1056340E-01) number of electron 966.9999610 magnetization augmentation part 70.9771608 magnetization Broyden mixing: rms(total) = 0.29429E+00 rms(broyden)= 0.29407E+00 rms(prec ) = 0.31676E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9770 2.5345 1.4432 1.0665 0.7672 0.7672 0.4923 0.4923 0.2525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 913.82676839 Ewald energy TEWEN = 719704.40604628 -Hartree energ DENC = -775334.81413937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3065.26013104 PAW double counting = 119782.85708127 -118979.28347797 entropy T*S EENTRO = -0.08500707 eigenvalues EBANDS = -9226.18148462 atomic energy EATOM = 58714.97800607 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1359.03607599 eV energy without entropy = -1358.95106892 energy(sigma->0) = -1359.00774030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.7671: real time 0.7669 SETDIJ: cpu time 0.0830: real time 0.0829 EDDAV: cpu time 105.8088: real time 105.8072 DOS: cpu time 0.0035: real time 0.0035 CHARGE: cpu time 1.2675: real time 1.2697 MIXING: cpu time 0.0383: real time 0.0383 -------------------------------------------- LOOP: cpu time 107.9687: real time 107.9690 eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1356374E+00 (-0.7771240E-02) number of electron 966.9999619 magnetization augmentation part 70.9512205 magnetization Broyden mixing: rms(total) = 0.25320E+00 rms(broyden)= 0.25234E+00 rms(prec ) = 0.27225E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0082 2.6268 1.6317 1.0148 1.0148 1.0544 0.6520 0.5165 0.2479 0.3148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 913.82676839 Ewald energy TEWEN = 719704.40604628 -Hartree energ DENC = -775384.39376220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3065.47519374 PAW double counting = 119492.47257690 -118688.94502993 entropy T*S EENTRO = -0.06016161 eigenvalues EBANDS = -9176.66007621 atomic energy EATOM = 58714.97800607 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1358.90043857 eV energy without entropy = -1358.84027696 energy(sigma->0) = -1358.88038470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.7651: real time 0.7649 SETDIJ: cpu time 0.0830: real time 0.0830 EDDAV: cpu time 131.8049: real time 131.7957 DOS: cpu time 0.0034: real time 0.0034 CHARGE: cpu time 1.2780: real time 1.2799 MIXING: cpu time 0.0408: real time 0.0408 -------------------------------------------- LOOP: cpu time 133.9755: real time 133.9681 eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.4756463E-01 (-0.4509418E-01) number of electron 966.9999629 magnetization augmentation part 71.0111386 magnetization Broyden mixing: rms(total) = 0.62226E+00 rms(broyden)= 0.62172E+00 rms(prec ) = 0.67756E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9443 2.5682 1.7077 0.9839 0.9839 1.0306 0.7863 0.5314 0.3061 0.3061 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 913.82676839 Ewald energy TEWEN = 719704.40604628 -Hartree energ DENC = -775450.31598886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3065.69578860 PAW double counting = 119085.38979356 -118281.90779674 entropy T*S EENTRO = 0.13550048 eigenvalues EBANDS = -9111.15612097 atomic energy EATOM = 58714.97800607 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1358.94800320 eV energy without entropy = -1359.08350367 energy(sigma->0) = -1358.99317002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 0.7660: real time 0.7658 SETDIJ: cpu time 0.0835: real time 0.0834 EDDAV: cpu time 103.2314: real time 103.2274 DOS: cpu time 0.0037: real time 0.0037 CHARGE: cpu time 1.2715: real time 1.2751 MIXING: cpu time 0.0424: real time 0.0424 -------------------------------------------- LOOP: cpu time 105.3988: real time 105.3981 eigenvalue-minimisations : 5160 total energy-change (2. order) : 0.6874846E-01 (-0.3841721E-01) number of electron 966.9999612 magnetization augmentation part 70.9491405 magnetization Broyden mixing: rms(total) = 0.18925E+00 rms(broyden)= 0.18840E+00 rms(prec ) = 0.20435E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9720 2.5723 2.0238 0.9459 0.9459 1.0832 0.9029 0.9029 0.5259 0.2792 0.2792 0.2305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 913.82676839 Ewald energy TEWEN = 719704.40604628 -Hartree energ DENC = -775416.67158750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3065.62867016 PAW double counting = 118945.80707620 -118142.30988636 entropy T*S EENTRO = -0.05295333 eigenvalues EBANDS = -9144.49139465 atomic energy EATOM = 58714.97800607 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1358.87925473 eV energy without entropy = -1358.82630141 energy(sigma->0) = -1358.86160362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 0.7631: real time 0.7629 SETDIJ: cpu time 0.0831: real time 0.0830 EDDAV: cpu time 126.2880: real time 126.2802 DOS: cpu time 0.0036: real time 0.0036 CHARGE: cpu time 1.2895: real time 1.2915 MIXING: cpu time 0.0449: real time 0.0449 -------------------------------------------- LOOP: cpu time 128.4725: real time 128.4665 eigenvalue-minimisations : 6688 total energy-change (2. order) : 0.1967014E-01 (-0.1477098E-02) number of electron 966.9999617 magnetization augmentation part 70.9537148 magnetization Broyden mixing: rms(total) = 0.34621E-01 rms(broyden)= 0.34468E-01 rms(prec ) = 0.40546E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9702 2.5804 2.0729 1.0120 1.0120 1.0740 0.9155 0.9155 0.7391 0.5298 0.2799 0.2799 0.2319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 913.82676839 Ewald energy TEWEN = 719704.40604628 -Hartree energ DENC = -775453.68950011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3065.87425085 PAW double counting = 118632.59681720 -117829.16952371 entropy T*S EENTRO = -0.00310819 eigenvalues EBANDS = -9107.67934137 atomic energy EATOM = 58714.97800607 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1358.85958459 eV energy without entropy = -1358.85647639 energy(sigma->0) = -1358.85854852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- POTLOK: cpu time 0.7620: real time 0.7617 SETDIJ: cpu time 0.0829: real time 0.0829 EDDAV: cpu time 103.6547: real time 103.6503 DOS: cpu time 0.0035: real time 0.0035 CHARGE: cpu time 1.2612: real time 1.2633 MIXING: cpu time 0.0470: real time 0.0470 -------------------------------------------- LOOP: cpu time 105.8117: real time 105.8090 eigenvalue-minimisations : 5192 total energy-change (2. order) :-0.3727956E-02 (-0.2415107E-02) number of electron 966.9999614 magnetization augmentation part 70.9293900 magnetization Broyden mixing: rms(total) = 0.10184E+00 rms(broyden)= 0.10176E+00 rms(prec ) = 0.11066E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9486 2.6017 2.1904 1.0413 1.0413 0.9035 0.9035 0.9723 0.9723 0.5275 0.3872 0.2806 0.2806 0.2291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 913.82676839 Ewald energy TEWEN = 719704.40604628 -Hartree energ DENC = -775454.95510076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3065.92822580 PAW double counting = 118580.71017704 -117777.29473959 entropy T*S EENTRO = -0.03562725 eigenvalues EBANDS = -9106.42706853 atomic energy EATOM = 58714.97800607 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1358.86331255 eV energy without entropy = -1358.82768530 energy(sigma->0) = -1358.85143680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- POTLOK: cpu time 0.7644: real time 0.7642 SETDIJ: cpu time 0.0829: real time 0.0828 EDDAV: cpu time 105.4419: real time 105.4373 DOS: cpu time 0.0035: real time 0.0035 CHARGE: cpu time 1.6130: real time 1.6151 MIXING: cpu time 0.0501: real time 0.0501 -------------------------------------------- LOOP: cpu time 107.9563: real time 107.9536 eigenvalue-minimisations : 5304 total energy-change (2. order) :-0.5241962E-02 (-0.1099408E-03) number of electron 966.9999614 magnetization augmentation part 70.9288085 magnetization Broyden mixing: rms(total) = 0.15130E+00 rms(broyden)= 0.15127E+00 rms(prec ) = 0.16446E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9208 2.6093 2.3230 1.0163 1.0163 0.9837 0.9837 0.8097 0.8097 0.6336 0.5262 0.3949 0.2316 0.2768 0.2768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 913.82676839 Ewald energy TEWEN = 719704.40604628 -Hartree energ DENC = -775457.67745881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3065.91981414 PAW double counting = 118520.33690654 -117716.91844294 entropy T*S EENTRO = -0.04976463 eigenvalues EBANDS = -9103.69042956 atomic energy EATOM = 58714.97800607 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1358.86855451 eV energy without entropy = -1358.81878988 energy(sigma->0) = -1358.85196630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- POTLOK: cpu time 0.8399: real time 0.8396 SETDIJ: cpu time 0.0847: real time 0.0847 EDDAV: cpu time 133.2551: real time 133.2528 DOS: cpu time 0.0036: real time 0.0036 CHARGE: cpu time 1.3359: real time 1.3381 MIXING: cpu time 0.0522: real time 0.0522 -------------------------------------------- LOOP: cpu time 135.5717: real time 135.5713 eigenvalue-minimisations : 7156 total energy-change (2. order) : 0.2667928E-02 (-0.8723269E-04) number of electron 966.9999614 magnetization augmentation part 70.9311902 magnetization Broyden mixing: rms(total) = 0.13791E+00 rms(broyden)= 0.13791E+00 rms(prec ) = 0.14986E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0309 2.4975 2.3150 2.3150 1.0015 1.0015 1.0927 1.0927 0.8440 0.8440 0.8279 0.5283 0.2306 0.2799 0.2799 0.3122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 913.82676839 Ewald energy TEWEN = 719704.40604628 -Hartree energ DENC = -775465.01943739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3065.91921745 PAW double counting = 118470.76527991 -117667.34651428 entropy T*S EENTRO = -0.04770708 eigenvalues EBANDS = -9096.34754592 atomic energy EATOM = 58714.97800607 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1358.86588658 eV energy without entropy = -1358.81817950 energy(sigma->0) = -1358.84998422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- POTLOK: cpu time 0.7687: real time 0.7685 SETDIJ: cpu time 0.0837: real time 0.0837 EDDAV: cpu time 142.7131: real time 142.7018 DOS: cpu time 0.0036: real time 0.0036 CHARGE: cpu time 1.2702: real time 1.2722 MIXING: cpu time 0.0544: real time 0.0544 -------------------------------------------- LOOP: cpu time 144.8940: real time 144.8844 eigenvalue-minimisations : 7768 total energy-change (2. order) : 0.2449844E-02 (-0.4854350E-03) number of electron 966.9999615 magnetization augmentation part 70.9348106 magnetization Broyden mixing: rms(total) = 0.10655E+00 rms(broyden)= 0.10653E+00 rms(prec ) = 0.11565E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0975 3.2706 2.9650 2.4278 1.0003 1.0003 1.1193 0.9741 0.9741 0.7661 0.7661 0.6693 0.5281 0.2307 0.2792 0.2792 0.3091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 913.82676839 Ewald energy TEWEN = 719704.40604628 -Hartree energ DENC = -775489.48412646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3065.92755194 PAW double counting = 118452.37379986 -117648.95209804 entropy T*S EENTRO = -0.04400057 eigenvalues EBANDS = -9071.89538420 atomic energy EATOM = 58714.97800607 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1358.86343674 eV energy without entropy = -1358.81943617 energy(sigma->0) = -1358.84876988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- POTLOK: cpu time 0.7663: real time 0.7662 SETDIJ: cpu time 0.0831: real time 0.0831