element(s): ['C'] AFLOW prototype label: A_oC16_65_mn Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.883', '1.1391972', '0.87542494', '0.15709997', '0.85013575', '0.6807677'] Parameter values for parameter set 1: ['4.9133', '1.1162152', '1.3733336', '0.10134088', '0.12560938', '0.81864012'] model name: MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.15709997] [0. 0.85013575 0.6807677 ]] spacegroup = 65 cell = [[4.883, 0, 0], [0, 5.5627, 0], [0, 0, 4.2747]] ========================================= Step Time Energy fmax BFGS: 0 16:29:42 -103.586746 1.8019 BFGS: 1 16:29:42 -104.185847 1.3722 BFGS: 2 16:29:42 -104.983239 1.5946 BFGS: 3 16:29:42 -105.212079 1.5950 BFGS: 4 16:29:42 -105.293196 1.5645 BFGS: 5 16:29:42 -105.400515 1.5086 BFGS: 6 16:29:42 -105.502016 1.4452 BFGS: 7 16:29:42 -105.600775 1.3768 BFGS: 8 16:29:42 -105.696874 1.3045 BFGS: 9 16:29:42 -105.789598 1.2284 BFGS: 10 16:29:42 -105.878036 1.1487 BFGS: 11 16:29:42 -105.961292 1.0656 BFGS: 12 16:29:42 -106.038575 0.9791 BFGS: 13 16:29:42 -106.109224 0.8892 BFGS: 14 16:29:42 -106.172704 0.7959 BFGS: 15 16:29:42 -106.228584 0.6992 BFGS: 16 16:29:42 -106.276519 0.5993 BFGS: 17 16:29:42 -106.316234 0.4961 BFGS: 18 16:29:42 -106.347508 0.3896 BFGS: 19 16:29:42 -106.370176 0.2801 BFGS: 20 16:29:42 -106.384141 0.1676 BFGS: 21 16:29:42 -106.389457 0.0866 BFGS: 22 16:29:42 -106.389683 0.0924 BFGS: 23 16:29:42 -106.390205 0.0999 BFGS: 24 16:29:42 -106.391420 0.1078 BFGS: 25 16:29:42 -106.393773 0.1087 BFGS: 26 16:29:42 -106.397031 0.0929 BFGS: 27 16:29:42 -106.399920 0.0741 BFGS: 28 16:29:42 -106.402305 0.0562 BFGS: 29 16:29:42 -106.403494 0.0572 BFGS: 30 16:29:42 -106.403689 0.0555 BFGS: 31 16:29:42 -106.403845 0.0511 BFGS: 32 16:29:42 -106.403947 0.0479 BFGS: 33 16:29:42 -106.404217 0.0414 BFGS: 34 16:29:42 -106.404752 0.0450 BFGS: 35 16:29:42 -106.406017 0.0694 BFGS: 36 16:29:42 -106.407439 0.0793 BFGS: 37 16:29:42 -106.409012 0.0796 BFGS: 38 16:29:42 -106.410639 0.0728 BFGS: 39 16:29:42 -106.412173 0.0603 BFGS: 40 16:29:42 -106.413439 0.0428 BFGS: 41 16:29:42 -106.414246 0.0203 BFGS: 42 16:29:42 -106.414414 0.0037 BFGS: 43 16:29:42 -106.414417 0.0015 BFGS: 44 16:29:42 -106.414418 0.0002 BFGS: 45 16:29:42 -106.414418 0.0001 BFGS: 46 16:29:42 -106.414418 0.0000 BFGS: 47 16:29:42 -106.414418 0.0000 BFGS: 48 16:29:42 -106.414418 0.0000 BFGS: 49 16:29:42 -106.414418 0.0000 BFGS: 50 16:29:42 -106.414418 0.0000 BFGS: 51 16:29:42 -106.414418 0.0000 Minimization converged after 51 steps. Maximum force component: 6.463606188906319e-09 eV/Angstrom Maximum stress component: 6.216896729750833e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.25 0.25 0.17860891] [0.75 0.75 0.17860891] [0.75 0.25 0.82139109] [0.25 0.75 0.82139109] [0.75 0.75 0.82139109] [0.25 0.25 0.82139109] [0.25 0.75 0.17860891] [0.75 0.25 0.17860891] [1. 0.85940857 0.68492153] [1. 0.14059143 0.68492153] [1. 0.85940857 0.31507847] [1. 0.14059143 0.31507847] [0.5 0.35940857 0.68492153] [0.5 0.64059143 0.68492153] [0.5 0.35940857 0.31507847] [0.5 0.64059143 0.31507847]] cellpar = Cell([[4.792164365356137, 3.2621301548226957e-37, 0.0], [-4.553436550374527e-36, 5.243660528503297, 0.0], [0.0, 0.0, 3.9900795839834893]]) forces = [[ 4.72543890e-31 -3.87798637e-31 -3.03533921e-09] [ 5.31611876e-31 -1.93899318e-31 -3.03533921e-09] [ 2.36271945e-31 1.29266212e-31 3.03533921e-09] [-9.45087780e-31 -3.23165531e-31 3.03533921e-09] [-7.08815835e-31 -1.93899318e-31 3.03533921e-09] [-4.72543890e-31 2.58532424e-31 3.03533921e-09] [-4.72543890e-31 -3.21670868e-68 -3.03533921e-09] [ 7.08815835e-31 5.49381402e-31 -3.03533921e-09] [-5.61280054e-45 6.46360619e-09 3.62990739e-09] [ 5.61280054e-45 -6.46360619e-09 3.62990739e-09] [-5.61280054e-45 6.46360619e-09 -3.62990739e-09] [ 5.61280054e-45 -6.46360619e-09 -3.62990739e-09] [-5.61280054e-45 6.46360619e-09 3.62990739e-09] [ 5.61280054e-45 -6.46360619e-09 3.62990739e-09] [-5.61280054e-45 6.46360619e-09 -3.62990739e-09] [ 5.61280054e-45 -6.46360619e-09 -3.62990739e-09]] stress = [9.95351621e-11 2.01549168e-10 6.21689673e-10 0.00000000e+00 0.00000000e+00 1.22629285e-34] energy per atom = -6.650901145950143 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.10134088] [0. 0.12560938 0.81864012]] spacegroup = 65 cell = [[4.9133, 0, 0], [0, 5.4843, 0], [0, 0, 6.7476]] ========================================= Step Time Energy fmax BFGS: 0 16:29:47 -93.951135 1.7942 BFGS: 1 16:29:47 -94.341804 1.2753 BFGS: 2 16:29:47 -94.510537 1.6209 BFGS: 3 16:29:47 -95.284919 10.5576 BFGS: 4 16:29:47 -97.308278 10.5220 BFGS: 5 16:29:47 -97.289805 3.7207 BFGS: 6 16:29:47 -97.827592 3.2441 BFGS: 7 16:29:47 -98.330006 5.6501 BFGS: 8 16:29:47 -98.730878 2.4677 BFGS: 9 16:29:47 -99.002564 1.8814 BFGS: 10 16:29:47 -99.213604 1.4786 BFGS: 11 16:29:47 -99.349797 1.4710 BFGS: 12 16:29:47 -99.391805 1.4616 BFGS: 13 16:29:47 -99.395037 1.4557 BFGS: 14 16:29:47 -99.400647 1.4403 BFGS: 15 16:29:47 -99.406137 1.4245 BFGS: 16 16:29:47 -99.420500 1.3851 BFGS: 17 16:29:47 -99.435571 1.3463 BFGS: 18 16:29:47 -99.451692 1.3075 BFGS: 19 16:29:47 -99.468658 1.2690 BFGS: 20 16:29:47 -99.486253 1.2306 BFGS: 21 16:29:47 -99.504300 1.1924 BFGS: 22 16:29:47 -99.522656 1.1547 BFGS: 23 16:29:47 -99.541198 1.1173 BFGS: 24 16:29:47 -99.559820 1.0805 BFGS: 25 16:29:47 -99.578425 1.0443 BFGS: 26 16:29:47 -99.596926 1.0087 BFGS: 27 16:29:47 -99.615242 0.9737 BFGS: 28 16:29:47 -99.633301 0.9396 BFGS: 29 16:29:47 -99.651040 0.9062 BFGS: 30 16:29:47 -99.668401 0.8736 BFGS: 31 16:29:47 -99.685334 0.8420 BFGS: 32 16:29:47 -99.701797 0.8113 BFGS: 33 16:29:47 -99.717753 0.7817 BFGS: 34 16:29:47 -99.733173 0.7531 BFGS: 35 16:29:47 -99.748034 0.7256 BFGS: 36 16:29:47 -99.762320 0.6995 BFGS: 37 16:29:47 -99.776022 0.6746 BFGS: 38 16:29:47 -99.789139 0.6512 BFGS: 39 16:29:47 -99.801678 0.6293 BFGS: 40 16:29:47 -99.813655 0.6091 BFGS: 41 16:29:47 -99.825098 0.5908 BFGS: 42 16:29:47 -99.836042 0.5742 BFGS: 43 16:29:47 -99.846535 0.5595 BFGS: 44 16:29:47 -99.856627 0.5466 BFGS: 45 16:29:47 -99.866368 0.5353 BFGS: 46 16:29:47 -99.875796 0.5251 BFGS: 47 16:29:47 -99.884938 0.5160 BFGS: 48 16:29:47 -99.893818 0.5116 BFGS: 49 16:29:47 -99.902458 0.5157 BFGS: 50 16:29:47 -99.910877 0.5197 BFGS: 51 16:29:47 -99.919094 0.5238 BFGS: 52 16:29:47 -99.927126 0.5278 BFGS: 53 16:29:47 -99.934987 0.5318 BFGS: 54 16:29:47 -99.942694 0.5356 BFGS: 55 16:29:47 -99.950258 0.5393 BFGS: 56 16:29:47 -99.957693 0.5428 BFGS: 57 16:29:47 -99.965012 0.5461 BFGS: 58 16:29:47 -99.972225 0.5493 BFGS: 59 16:29:47 -99.979343 0.5523 BFGS: 60 16:29:47 -99.986376 0.5550 BFGS: 61 16:29:47 -99.993335 0.5576 BFGS: 62 16:29:47 -100.000229 0.5600 BFGS: 63 16:29:47 -100.007065 0.5622 BFGS: 64 16:29:47 -100.013853 0.5643 BFGS: 65 16:29:47 -100.020600 0.5662 BFGS: 66 16:29:47 -100.027313 0.5679 BFGS: 67 16:29:47 -100.033999 0.5695 BFGS: 68 16:29:47 -100.040666 0.5709 BFGS: 69 16:29:47 -100.047317 0.5723 BFGS: 70 16:29:47 -100.053960 0.5735 BFGS: 71 16:29:47 -100.060600 0.5747 BFGS: 72 16:29:47 -100.067241 0.5758 BFGS: 73 16:29:47 -100.073887 0.5769 BFGS: 74 16:29:47 -100.080544 0.5780 BFGS: 75 16:29:47 -100.087214 0.5791 BFGS: 76 16:29:47 -100.093901 0.5802 BFGS: 77 16:29:47 -100.100608 0.5813 BFGS: 78 16:29:47 -100.107339 0.5835 BFGS: 79 16:29:47 -100.114096 0.5915 BFGS: 80 16:29:47 -100.120882 0.5995 BFGS: 81 16:29:47 -100.127700 0.6075 BFGS: 82 16:29:47 -100.134551 0.6155 BFGS: 83 16:29:47 -100.141438 0.6234 BFGS: 84 16:29:47 -100.148364 0.6312 BFGS: 85 16:29:47 -100.155329 0.6388 BFGS: 86 16:29:47 -100.162338 0.6463 BFGS: 87 16:29:47 -100.169390 0.6536 BFGS: 88 16:29:47 -100.176490 0.6607 BFGS: 89 16:29:47 -100.183637 0.6676 BFGS: 90 16:29:47 -100.190836 0.6742 BFGS: 91 16:29:47 -100.198086 0.6805 BFGS: 92 16:29:47 -100.205390 0.6865 BFGS: 93 16:29:47 -100.212749 0.6922 BFGS: 94 16:29:47 -100.220157 0.6975 BFGS: 95 16:29:47 -100.227636 0.7025 BFGS: 96 16:29:47 -100.235210 0.7073 BFGS: 97 16:29:47 -100.242897 0.7119 BFGS: 98 16:29:47 -100.250717 0.7162 BFGS: 99 16:29:47 -100.258684 0.7204 BFGS: 100 16:29:47 -100.266815 0.7244 BFGS: 101 16:29:47 -100.275121 0.7282 BFGS: 102 16:29:47 -100.283615 0.7319 BFGS: 103 16:29:47 -100.292304 0.7354 BFGS: 104 16:29:47 -100.301197 0.7386 BFGS: 105 16:29:47 -100.310299 0.7417 BFGS: 106 16:29:47 -100.319613 0.7446 BFGS: 107 16:29:47 -100.329140 0.7472 BFGS: 108 16:29:47 -100.338880 0.7496 BFGS: 109 16:29:47 -100.348829 0.7517 BFGS: 110 16:29:48 -100.358981 0.7535 BFGS: 111 16:29:48 -100.369329 0.7550 BFGS: 112 16:29:48 -100.379862 0.7561 BFGS: 113 16:29:48 -100.390567 0.7569 BFGS: 114 16:29:48 -100.401430 0.7573 BFGS: 115 16:29:48 -100.412432 0.7572 BFGS: 116 16:29:48 -100.423552 0.7567 BFGS: 117 16:29:48 -100.434767 0.7556 BFGS: 118 16:29:48 -100.446054 0.7541 BFGS: 119 16:29:48 -100.457385 0.7520 BFGS: 120 16:29:48 -100.468759 0.7495 BFGS: 121 16:29:48 -100.480175 0.7465 BFGS: 122 16:29:48 -100.491628 0.7430 BFGS: 123 16:29:48 -100.503116 0.7392 BFGS: 124 16:29:48 -100.514635 0.7349 BFGS: 125 16:29:48 -100.526180 0.7303 BFGS: 126 16:29:48 -100.537747 0.7253 BFGS: 127 16:29:48 -100.549329 0.7200 BFGS: 128 16:29:48 -100.560921 0.7143 BFGS: 129 16:29:48 -100.572517 0.7083 BFGS: 130 16:29:48 -100.584112 0.7021 BFGS: 131 16:29:48 -100.595699 0.6956 BFGS: 132 16:29:48 -100.607272 0.6888 BFGS: 133 16:29:48 -100.618827 0.6817 BFGS: 134 16:29:48 -100.630357 0.6745 BFGS: 135 16:29:48 -100.641858 0.6671 BFGS: 136 16:29:48 -100.653328 0.6595 BFGS: 137 16:29:48 -100.664765 0.6518 BFGS: 138 16:29:48 -100.676169 0.6440 BFGS: 139 16:29:48 -100.687545 0.6361 BFGS: 140 16:29:48 -100.698902 0.6282 BFGS: 141 16:29:48 -100.710258 0.6204 BFGS: 142 16:29:48 -100.721639 0.6127 BFGS: 143 16:29:48 -100.733090 0.6052 BFGS: 144 16:29:48 -100.744684 0.5981 BFGS: 145 16:29:48 -100.756544 0.5916 BFGS: 146 16:29:48 -100.768885 0.5861 BFGS: 147 16:29:48 -100.782139 0.5825 BFGS: 148 16:29:48 -100.797343 0.5827 BFGS: 149 16:29:48 -100.817910 0.5971 BFGS: 150 16:29:48 -100.831546 0.6297 BFGS: 151 16:29:48 -100.841020 0.6581 BFGS: 152 16:29:48 -100.848618 0.6844 BFGS: 153 16:29:48 -100.855026 0.7103 BFGS: 154 16:29:48 -100.860469 0.7362 BFGS: 155 16:29:48 -100.865055 0.7624 BFGS: 156 16:29:48 -100.868853 0.7889 BFGS: 157 16:29:48 -100.871911 0.8156 BFGS: 158 16:29:48 -100.874274 0.8426 BFGS: 159 16:29:48 -100.875993 0.8700 BFGS: 160 16:29:48 -100.877152 0.8976 BFGS: 161 16:29:48 -100.877955 0.9255 BFGS: 162 16:29:48 -100.878679 0.9407 BFGS: 163 16:29:48 -100.880921 0.9684 BFGS: 164 16:29:48 -100.884555 0.9952 BFGS: 165 16:29:48 -100.890258 1.0201 BFGS: 166 16:29:48 -100.898522 1.0419 BFGS: 167 16:29:48 -100.908046 1.0575 BFGS: 168 16:29:48 -100.917771 1.0679 BFGS: 169 16:29:48 -100.927833 1.0755 BFGS: 170 16:29:48 -100.938245 1.0816 BFGS: 171 16:29:48 -100.948984 1.0867 BFGS: 172 16:29:48 -100.960017 1.0911 BFGS: 173 16:29:48 -100.971313 1.0951 BFGS: 174 16:29:48 -100.982843 1.0987 BFGS: 175 16:29:48 -100.994582 1.1020 BFGS: 176 16:29:48 -101.006510 1.1051 BFGS: 177 16:29:48 -101.018609 1.1079 BFGS: 178 16:29:48 -101.030864 1.1105 BFGS: 179 16:29:48 -101.043262 1.1129 BFGS: 180 16:29:48 -101.055792 1.1151 BFGS: 181 16:29:48 -101.068445 1.1171 BFGS: 182 16:29:48 -101.081213 1.1189 BFGS: 183 16:29:48 -101.094087 1.1205 BFGS: 184 16:29:48 -101.107063 1.1219 BFGS: 185 16:29:48 -101.120133 1.1231 BFGS: 186 16:29:48 -101.133293 1.1241 BFGS: 187 16:29:48 -101.146539 1.1249 BFGS: 188 16:29:48 -101.159865 1.1255 BFGS: 189 16:29:48 -101.173269 1.1260 BFGS: 190 16:29:48 -101.186747 1.1262 BFGS: 191 16:29:48 -101.200295 1.1262 BFGS: 192 16:29:48 -101.213910 1.1260 BFGS: 193 16:29:48 -101.227590 1.1256 BFGS: 194 16:29:48 -101.241332 1.1250 BFGS: 195 16:29:48 -101.255133 1.1241 BFGS: 196 16:29:48 -101.268991 1.1231 BFGS: 197 16:29:48 -101.282904 1.1218 BFGS: 198 16:29:48 -101.296869 1.1203 BFGS: 199 16:29:48 -101.310885 1.1187 BFGS: 200 16:29:48 -101.324949 1.1167 BFGS: 201 16:29:48 -101.339059 1.1146 BFGS: 202 16:29:48 -101.353213 1.1122 BFGS: 203 16:29:48 -101.367410 1.1097 BFGS: 204 16:29:48 -101.381647 1.1068 BFGS: 205 16:29:48 -101.395922 1.1038 BFGS: 206 16:29:48 -101.410235 1.1005 BFGS: 207 16:29:48 -101.424582 1.0970 BFGS: 208 16:29:48 -101.438962 1.0933 BFGS: 209 16:29:48 -101.453374 1.0894 BFGS: 210 16:29:48 -101.467814 1.0852 BFGS: 211 16:29:48 -101.482282 1.0808 BFGS: 212 16:29:48 -101.496775 1.0761 BFGS: 213 16:29:48 -101.511292 1.0713 BFGS: 214 16:29:48 -101.525830 1.0662 BFGS: 215 16:29:48 -101.540388 1.0609 BFGS: 216 16:29:48 -101.554963 1.0553 BFGS: 217 16:29:48 -101.569552 1.0496 BFGS: 218 16:29:48 -101.584155 1.0436 BFGS: 219 16:29:48 -101.598769 1.0374 BFGS: 220 16:29:48 -101.613391 1.0309 BFGS: 221 16:29:48 -101.628018 1.0243 BFGS: 222 16:29:48 -101.642649 1.0174 BFGS: 223 16:29:48 -101.657281 1.0104 BFGS: 224 16:29:48 -101.671911 1.0031 BFGS: 225 16:29:48 -101.686537 0.9956 BFGS: 226 16:29:48 -101.701155 0.9879 BFGS: 227 16:29:48 -101.715763 0.9800 BFGS: 228 16:29:48 -101.730357 0.9719 BFGS: 229 16:29:48 -101.744935 0.9636 BFGS: 230 16:29:48 -101.759493 0.9552 BFGS: 231 16:29:48 -101.774028 0.9465 BFGS: 232 16:29:48 -101.788536 0.9377 BFGS: 233 16:29:48 -101.803014 0.9286 BFGS: 234 16:29:48 -101.817459 0.9194 BFGS: 235 16:29:48 -101.831866 0.9100 BFGS: 236 16:29:48 -101.846231 0.9005 BFGS: 237 16:29:48 -101.860552 0.8908 BFGS: 238 16:29:48 -101.874823 0.8809 BFGS: 239 16:29:48 -101.889040 0.8709 BFGS: 240 16:29:48 -101.903200 0.8607 BFGS: 241 16:29:48 -101.917298 0.8503 BFGS: 242 16:29:48 -101.931329 0.8398 BFGS: 243 16:29:48 -101.945289 0.8292 BFGS: 244 16:29:48 -101.959174 0.8185 BFGS: 245 16:29:48 -101.972979 0.8076 BFGS: 246 16:29:48 -101.986699 0.7965 BFGS: 247 16:29:48 -102.000330 0.7854 BFGS: 248 16:29:48 -102.013866 0.7741 BFGS: 249 16:29:48 -102.027304 0.7628 BFGS: 250 16:29:48 -102.040638 0.7513 BFGS: 251 16:29:48 -102.053863 0.7397 BFGS: 252 16:29:48 -102.066975 0.7280 BFGS: 253 16:29:48 -102.079968 0.7162 BFGS: 254 16:29:48 -102.092839 0.7043 BFGS: 255 16:29:48 -102.105582 0.6924 BFGS: 256 16:29:48 -102.118192 0.6803 BFGS: 257 16:29:48 -102.130665 0.6682 BFGS: 258 16:29:48 -102.142995 0.6560 BFGS: 259 16:29:48 -102.155179 0.6438 BFGS: 260 16:29:48 -102.167212 0.6356 BFGS: 261 16:29:48 -102.179089 0.6272 BFGS: 262 16:29:48 -102.190806 0.6186 BFGS: 263 16:29:48 -102.202358 0.6098 BFGS: 264 16:29:48 -102.213741 0.6008 BFGS: 265 16:29:48 -102.224951 0.5916 BFGS: 266 16:29:48 -102.235984 0.5822 BFGS: 267 16:29:48 -102.246835 0.5726 BFGS: 268 16:29:48 -102.257501 0.5628 BFGS: 269 16:29:48 -102.267978 0.5529 BFGS: 270 16:29:48 -102.278262 0.5428 BFGS: 271 16:29:48 -102.288350 0.5325 BFGS: 272 16:29:48 -102.298238 0.5221 BFGS: 273 16:29:48 -102.307922 0.5115 BFGS: 274 16:29:48 -102.317400 0.5008 BFGS: 275 16:29:48 -102.326667 0.4900 BFGS: 276 16:29:48 -102.335721 0.4790 BFGS: 277 16:29:48 -102.344559 0.4679 BFGS: 278 16:29:48 -102.353178 0.4567 BFGS: 279 16:29:48 -102.361574 0.4454 BFGS: 280 16:29:48 -102.369745 0.4340 BFGS: 281 16:29:48 -102.377689 0.4224 BFGS: 282 16:29:48 -102.385402 0.4108 BFGS: 283 16:29:48 -102.392882 0.3990 BFGS: 284 16:29:48 -102.400127 0.3871 BFGS: 285 16:29:48 -102.407133 0.3752 BFGS: 286 16:29:48 -102.413899 0.3631 BFGS: 287 16:29:48 -102.420421 0.3509 BFGS: 288 16:29:48 -102.426698 0.3387 BFGS: 289 16:29:48 -102.432727 0.3263 BFGS: 290 16:29:49 -102.438506 0.3138 BFGS: 291 16:29:49 -102.444033 0.3012 BFGS: 292 16:29:49 -102.449304 0.2885 BFGS: 293 16:29:49 -102.454318 0.2757 BFGS: 294 16:29:49 -102.459072 0.2627 BFGS: 295 16:29:49 -102.463563 0.2497 BFGS: 296 16:29:49 -102.467790 0.2364 BFGS: 297 16:29:49 -102.471749 0.2230 BFGS: 298 16:29:49 -102.475438 0.2095 BFGS: 299 16:29:49 -102.478853 0.1957 BFGS: 300 16:29:49 -102.481993 0.1818 BFGS: 301 16:29:49 -102.484853 0.1676 BFGS: 302 16:29:49 -102.487431 0.1531 BFGS: 303 16:29:49 -102.489722 0.1384 BFGS: 304 16:29:49 -102.491723 0.1232 BFGS: 305 16:29:49 -102.493429 0.1076 BFGS: 306 16:29:49 -102.494834 0.0915 BFGS: 307 16:29:49 -102.495933 0.0746 BFGS: 308 16:29:49 -102.496717 0.0566 BFGS: 309 16:29:49 -102.497175 0.0369 BFGS: 310 16:29:49 -102.497295 0.0198 BFGS: 311 16:29:49 -102.497309 0.0159 BFGS: 312 16:29:49 -102.497350 0.0030 BFGS: 313 16:29:49 -102.497354 0.0010 BFGS: 314 16:29:49 -102.497354 0.0004 BFGS: 315 16:29:49 -102.497354 0.0002 BFGS: 316 16:29:49 -102.497354 0.0001 BFGS: 317 16:29:49 -102.497354 0.0000 BFGS: 318 16:29:49 -102.497354 0.0000 BFGS: 319 16:29:49 -102.497354 0.0000 BFGS: 320 16:29:49 -102.497354 0.0000 Minimization converged after 320 steps. Maximum force component: 5.1440861154050666e-09 eV/Angstrom Maximum stress component: 1.0224489233168015e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.50000000e-01 2.50000000e-01 7.37702958e-02] [7.50000000e-01 7.50000000e-01 7.37702958e-02] [7.50000000e-01 2.50000000e-01 9.26229704e-01] [2.50000000e-01 7.50000000e-01 9.26229704e-01] [7.50000000e-01 7.50000000e-01 9.26229704e-01] [2.50000000e-01 2.50000000e-01 9.26229704e-01] [2.50000000e-01 7.50000000e-01 7.37702958e-02] [7.50000000e-01 2.50000000e-01 7.37702958e-02] [9.03851199e-17 1.22553161e-01 9.23782663e-01] [9.03851199e-17 8.77446839e-01 9.23782663e-01] [9.03851199e-17 1.22553161e-01 7.62173365e-02] [9.03851199e-17 8.77446839e-01 7.62173365e-02] [5.00000000e-01 6.22553161e-01 9.23782663e-01] [5.00000000e-01 3.77446839e-01 9.23782663e-01] [5.00000000e-01 6.22553161e-01 7.62173365e-02] [5.00000000e-01 3.77446839e-01 7.62173365e-02]] cellpar = Cell([[5.381251789316764, -4.445817211748315e-36, 0.0], [3.264803563994528e-36, 6.045194475119951, 0.0], [0.0, 0.0, 10.316821818263211]]) forces = [[ 1.59189718e-30 -2.08635769e-30 3.39028507e-09] [-1.06126479e-30 1.19220440e-30 3.39028507e-09] [ 3.88024939e-30 2.60794712e-31 -3.39028507e-09] [-4.24505916e-30 -6.55712418e-30 -3.39028507e-09] [-2.65316197e-30 3.27856209e-30 -3.39028507e-09] [ 2.12252958e-30 5.96102198e-31 -3.39028507e-09] [-4.24505916e-30 1.78830659e-30 3.39028507e-09] [ 4.44404631e-30 1.56476827e-30 3.39028507e-09] [ 2.77814564e-45 5.14408612e-09 -2.17352233e-09] [-2.77814564e-45 -5.14408612e-09 -2.17352233e-09] [ 2.77814564e-45 5.14408612e-09 2.17352233e-09] [-2.77814564e-45 -5.14408612e-09 2.17352233e-09] [ 6.63290493e-32 5.14408612e-09 -2.17352233e-09] [-6.63290493e-32 -5.14408612e-09 -2.17352233e-09] [ 2.77814564e-45 5.14408612e-09 2.17352233e-09] [-2.77814564e-45 -5.14408612e-09 2.17352233e-09]] stress = [ 9.69658545e-12 -6.15646641e-11 -1.02244892e-10 0.00000000e+00 0.00000000e+00 -7.57803951e-34] energy per atom = -6.406084627737316 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1