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 16:39:02 -103.586746 1.801889 BFGS: 1 16:39:02 -104.185847 1.372245 BFGS: 2 16:39:02 -104.983239 1.594622 BFGS: 3 16:39:02 -105.212079 1.594976 BFGS: 4 16:39:02 -105.293196 1.564458 BFGS: 5 16:39:02 -105.400515 1.508584 BFGS: 6 16:39:02 -105.502016 1.445179 BFGS: 7 16:39:02 -105.600775 1.376842 BFGS: 8 16:39:03 -105.696874 1.304458 BFGS: 9 16:39:03 -105.789598 1.228370 BFGS: 10 16:39:03 -105.878036 1.148730 BFGS: 11 16:39:03 -105.961292 1.065618 BFGS: 12 16:39:03 -106.038575 0.979082 BFGS: 13 16:39:03 -106.109224 0.889155 BFGS: 14 16:39:04 -106.172704 0.795862 BFGS: 15 16:39:04 -106.228584 0.699228 BFGS: 16 16:39:04 -106.276519 0.599279 BFGS: 17 16:39:04 -106.316234 0.496053 BFGS: 18 16:39:04 -106.347508 0.389610 BFGS: 19 16:39:04 -106.370176 0.280057 BFGS: 20 16:39:04 -106.384141 0.167615 BFGS: 21 16:39:04 -106.389457 0.086567 BFGS: 22 16:39:04 -106.389683 0.092362 BFGS: 23 16:39:04 -106.390205 0.099854 BFGS: 24 16:39:04 -106.391420 0.107800 BFGS: 25 16:39:04 -106.393773 0.108712 BFGS: 26 16:39:04 -106.397031 0.092888 BFGS: 27 16:39:04 -106.399920 0.074077 BFGS: 28 16:39:04 -106.402305 0.056160 BFGS: 29 16:39:04 -106.403494 0.057214 BFGS: 30 16:39:04 -106.403689 0.055482 BFGS: 31 16:39:04 -106.403845 0.051052 BFGS: 32 16:39:04 -106.403947 0.047876 BFGS: 33 16:39:04 -106.404217 0.041386 BFGS: 34 16:39:04 -106.404752 0.044967 BFGS: 35 16:39:04 -106.406017 0.069387 BFGS: 36 16:39:04 -106.407439 0.079328 BFGS: 37 16:39:04 -106.409012 0.079625 BFGS: 38 16:39:04 -106.410639 0.072831 BFGS: 39 16:39:04 -106.412173 0.060288 BFGS: 40 16:39:04 -106.413439 0.042761 BFGS: 41 16:39:04 -106.414246 0.020313 BFGS: 42 16:39:04 -106.414414 0.003721 BFGS: 43 16:39:04 -106.414417 0.001524 BFGS: 44 16:39:04 -106.414418 0.000172 BFGS: 45 16:39:04 -106.414418 0.000073 BFGS: 46 16:39:04 -106.414418 0.000035 BFGS: 47 16:39:04 -106.414418 0.000009 BFGS: 48 16:39:04 -106.414418 0.000002 BFGS: 49 16:39:04 -106.414418 0.000000 BFGS: 50 16:39:05 -106.414418 0.000000 BFGS: 51 16:39:05 -106.414418 0.000000 Minimization converged after 51 steps. Maximum force component: 6.46359375787789e-09 eV/Angstrom Maximum stress component: 6.216895345635081e-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, -4.6585404528156954e-36, 0.0], [8.294053203624472e-38, 5.2436605285032964, 0.0], [0.0, 0.0, 3.9900795839834897]]) forces = [[-7.08815835e-31 -3.87798637e-31 -3.03534275e-09] [-1.47669966e-32 1.43552361e-68 -3.03534275e-09] [-7.08815835e-31 4.84748296e-31 3.03534275e-09] [-7.08815835e-31 6.89051332e-67 3.03534275e-09] [ 2.06737952e-31 3.23165531e-31 3.03534275e-09] [-7.08815835e-31 -1.29266212e-31 3.03534275e-09] [ 0.00000000e+00 0.00000000e+00 -3.03534275e-09] [-1.53576764e-30 8.07913826e-32 -3.03534275e-09] [-5.90679862e-32 6.46359376e-09 3.62991577e-09] [ 1.18135972e-31 -6.46359376e-09 3.62991577e-09] [ 1.18135972e-31 6.46359376e-09 -3.62991577e-09] [-1.18135972e-31 -6.46359376e-09 -3.62991577e-09] [ 1.02236577e-46 6.46359376e-09 3.62991577e-09] [-1.02236577e-46 -6.46359376e-09 3.62991577e-09] [ 1.18135972e-31 6.46359376e-09 -3.62991577e-09] [-1.18135972e-31 -6.46359376e-09 -3.62991577e-09]] stress = [9.95352961e-11 2.01548487e-10 6.21689535e-10 0.00000000e+00 0.00000000e+00 2.45258569e-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 16:39:12 -93.951135 1.794165 BFGS: 1 16:39:13 -94.341804 1.275261 BFGS: 2 16:39:13 -94.510537 1.620903 BFGS: 3 16:39:13 -95.284919 10.557649 BFGS: 4 16:39:13 -97.308278 10.522048 BFGS: 5 16:39:13 -97.289805 3.720725 BFGS: 6 16:39:14 -97.827592 3.244063 BFGS: 7 16:39:14 -98.330006 5.650094 BFGS: 8 16:39:14 -98.730878 2.467684 BFGS: 9 16:39:14 -99.002564 1.881421 BFGS: 10 16:39:14 -99.213604 1.478577 BFGS: 11 16:39:14 -99.349797 1.470967 BFGS: 12 16:39:15 -99.391805 1.461648 BFGS: 13 16:39:15 -99.395037 1.455727 BFGS: 14 16:39:15 -99.400647 1.440346 BFGS: 15 16:39:16 -99.406137 1.424511 BFGS: 16 16:39:16 -99.420500 1.385119 BFGS: 17 16:39:17 -99.435571 1.346253 BFGS: 18 16:39:17 -99.451692 1.307542 BFGS: 19 16:39:17 -99.468658 1.268959 BFGS: 20 16:39:17 -99.486253 1.230564 BFGS: 21 16:39:18 -99.504300 1.192442 BFGS: 22 16:39:18 -99.522656 1.154674 BFGS: 23 16:39:18 -99.541198 1.117341 BFGS: 24 16:39:18 -99.559820 1.080517 BFGS: 25 16:39:18 -99.578425 1.044268 BFGS: 26 16:39:19 -99.596926 1.008656 BFGS: 27 16:39:19 -99.615242 0.973736 BFGS: 28 16:39:19 -99.633301 0.939561 BFGS: 29 16:39:19 -99.651040 0.906182 BFGS: 30 16:39:19 -99.668401 0.873649 BFGS: 31 16:39:19 -99.685334 0.842014 BFGS: 32 16:39:19 -99.701797 0.811332 BFGS: 33 16:39:19 -99.717753 0.781663 BFGS: 34 16:39:19 -99.733173 0.753075 BFGS: 35 16:39:19 -99.748034 0.725643 BFGS: 36 16:39:20 -99.762320 0.699451 BFGS: 37 16:39:20 -99.776022 0.674596 BFGS: 38 16:39:20 -99.789139 0.651184 BFGS: 39 16:39:20 -99.801678 0.629330 BFGS: 40 16:39:20 -99.813655 0.609149 BFGS: 41 16:39:20 -99.825098 0.590751 BFGS: 42 16:39:21 -99.836042 0.574210 BFGS: 43 16:39:21 -99.846535 0.559542 BFGS: 44 16:39:21 -99.856627 0.546649 BFGS: 45 16:39:21 -99.866368 0.535262 BFGS: 46 16:39:21 -99.875796 0.525070 BFGS: 47 16:39:21 -99.884938 0.515992 BFGS: 48 16:39:22 -99.893818 0.511625 BFGS: 49 16:39:22 -99.902458 0.515667 BFGS: 50 16:39:22 -99.910877 0.519748 BFGS: 51 16:39:22 -99.919094 0.523819 BFGS: 52 16:39:22 -99.927126 0.527839 BFGS: 53 16:39:23 -99.934987 0.531772 BFGS: 54 16:39:23 -99.942694 0.535589 BFGS: 55 16:39:23 -99.950258 0.539266 BFGS: 56 16:39:23 -99.957693 0.542784 BFGS: 57 16:39:23 -99.965012 0.546129 BFGS: 58 16:39:23 -99.972225 0.549292 BFGS: 59 16:39:24 -99.979343 0.552264 BFGS: 60 16:39:24 -99.986376 0.555045 BFGS: 61 16:39:24 -99.993335 0.557634 BFGS: 62 16:39:24 -100.000229 0.560033 BFGS: 63 16:39:24 -100.007065 0.562249 BFGS: 64 16:39:24 -100.013853 0.564290 BFGS: 65 16:39:25 -100.020600 0.566164 BFGS: 66 16:39:25 -100.027313 0.567884 BFGS: 67 16:39:25 -100.033999 0.569465 BFGS: 68 16:39:25 -100.040666 0.570919 BFGS: 69 16:39:25 -100.047317 0.572265 BFGS: 70 16:39:26 -100.053960 0.573520 BFGS: 71 16:39:26 -100.060600 0.574701 BFGS: 72 16:39:26 -100.067241 0.575828 BFGS: 73 16:39:26 -100.073887 0.576921 BFGS: 74 16:39:26 -100.080544 0.577998 BFGS: 75 16:39:27 -100.087214 0.579080 BFGS: 76 16:39:27 -100.093901 0.580187 BFGS: 77 16:39:27 -100.100608 0.581336 BFGS: 78 16:39:27 -100.107339 0.583533 BFGS: 79 16:39:27 -100.114096 0.591526 BFGS: 80 16:39:27 -100.120882 0.599540 BFGS: 81 16:39:27 -100.127700 0.607544 BFGS: 82 16:39:27 -100.134551 0.615505 BFGS: 83 16:39:28 -100.141438 0.623394 BFGS: 84 16:39:28 -100.148364 0.631179 BFGS: 85 16:39:28 -100.155329 0.638832 BFGS: 86 16:39:28 -100.162338 0.646324 BFGS: 87 16:39:28 -100.169390 0.653629 BFGS: 88 16:39:28 -100.176490 0.660720 BFGS: 89 16:39:28 -100.183637 0.667574 BFGS: 90 16:39:28 -100.190836 0.674168 BFGS: 91 16:39:29 -100.198086 0.680479 BFGS: 92 16:39:29 -100.205390 0.686487 BFGS: 93 16:39:29 -100.212749 0.692169 BFGS: 94 16:39:29 -100.220157 0.697493 BFGS: 95 16:39:29 -100.227636 0.702521 BFGS: 96 16:39:29 -100.235210 0.707300 BFGS: 97 16:39:30 -100.242897 0.711861 BFGS: 98 16:39:30 -100.250717 0.716223 BFGS: 99 16:39:30 -100.258684 0.720400 BFGS: 100 16:39:30 -100.266815 0.724401 BFGS: 101 16:39:30 -100.275121 0.728228 BFGS: 102 16:39:31 -100.283615 0.731881 BFGS: 103 16:39:31 -100.292304 0.735354 BFGS: 104 16:39:31 -100.301197 0.738638 BFGS: 105 16:39:31 -100.310299 0.741722 BFGS: 106 16:39:31 -100.319613 0.744589 BFGS: 107 16:39:31 -100.329140 0.747223 BFGS: 108 16:39:31 -100.338880 0.749604 BFGS: 109 16:39:31 -100.348829 0.751711 BFGS: 110 16:39:31 -100.358981 0.753519 BFGS: 111 16:39:31 -100.369329 0.755004 BFGS: 112 16:39:31 -100.379862 0.756141 BFGS: 113 16:39:31 -100.390567 0.756903 BFGS: 114 16:39:31 -100.401430 0.757261 BFGS: 115 16:39:31 -100.412432 0.757189 BFGS: 116 16:39:31 -100.423552 0.756658 BFGS: 117 16:39:31 -100.434767 0.755638 BFGS: 118 16:39:31 -100.446054 0.754104 BFGS: 119 16:39:31 -100.457385 0.752037 BFGS: 120 16:39:31 -100.468759 0.749486 BFGS: 121 16:39:31 -100.480175 0.746480 BFGS: 122 16:39:31 -100.491628 0.743040 BFGS: 123 16:39:31 -100.503116 0.739185 BFGS: 124 16:39:31 -100.514635 0.734934 BFGS: 125 16:39:31 -100.526180 0.730304 BFGS: 126 16:39:31 -100.537747 0.725314 BFGS: 127 16:39:31 -100.549329 0.719980 BFGS: 128 16:39:31 -100.560921 0.714319 BFGS: 129 16:39:31 -100.572517 0.708349 BFGS: 130 16:39:31 -100.584112 0.702089 BFGS: 131 16:39:31 -100.595699 0.695555 BFGS: 132 16:39:31 -100.607272 0.688769 BFGS: 133 16:39:31 -100.618827 0.681749 BFGS: 134 16:39:31 -100.630357 0.674517 BFGS: 135 16:39:31 -100.641858 0.667097 BFGS: 136 16:39:31 -100.653328 0.659515 BFGS: 137 16:39:31 -100.664765 0.651800 BFGS: 138 16:39:31 -100.676169 0.643984 BFGS: 139 16:39:31 -100.687545 0.636108 BFGS: 140 16:39:31 -100.698902 0.628220 BFGS: 141 16:39:31 -100.710258 0.620378 BFGS: 142 16:39:31 -100.721639 0.612662 BFGS: 143 16:39:31 -100.733090 0.605175 BFGS: 144 16:39:31 -100.744684 0.598071 BFGS: 145 16:39:31 -100.756544 0.591584 BFGS: 146 16:39:31 -100.768885 0.586115 BFGS: 147 16:39:31 -100.782139 0.582461 BFGS: 148 16:39:31 -100.797343 0.582683 BFGS: 149 16:39:31 -100.817910 0.597073 BFGS: 150 16:39:31 -100.831546 0.629716 BFGS: 151 16:39:31 -100.841020 0.658082 BFGS: 152 16:39:31 -100.848618 0.684392 BFGS: 153 16:39:31 -100.855026 0.710287 BFGS: 154 16:39:31 -100.860469 0.736245 BFGS: 155 16:39:31 -100.865055 0.762423 BFGS: 156 16:39:31 -100.868853 0.788873 BFGS: 157 16:39:31 -100.871911 0.815609 BFGS: 158 16:39:31 -100.874274 0.842634 BFGS: 159 16:39:31 -100.875993 0.869951 BFGS: 160 16:39:32 -100.877152 0.897561 BFGS: 161 16:39:32 -100.877955 0.925471 BFGS: 162 16:39:32 -100.878679 0.940668 BFGS: 163 16:39:32 -100.880921 0.968447 BFGS: 164 16:39:32 -100.884555 0.995236 BFGS: 165 16:39:32 -100.890258 1.020081 BFGS: 166 16:39:32 -100.898522 1.041875 BFGS: 167 16:39:32 -100.908046 1.057481 BFGS: 168 16:39:32 -100.917771 1.067902 BFGS: 169 16:39:32 -100.927833 1.075530 BFGS: 170 16:39:32 -100.938245 1.081574 BFGS: 171 16:39:32 -100.948984 1.086653 BFGS: 172 16:39:32 -100.960017 1.091094 BFGS: 173 16:39:32 -100.971313 1.095076 BFGS: 174 16:39:32 -100.982843 1.098699 BFGS: 175 16:39:32 -100.994582 1.102026 BFGS: 176 16:39:32 -101.006510 1.105091 BFGS: 177 16:39:32 -101.018609 1.107920 BFGS: 178 16:39:32 -101.030864 1.110527 BFGS: 179 16:39:32 -101.043262 1.112922 BFGS: 180 16:39:32 -101.055792 1.115113 BFGS: 181 16:39:32 -101.068445 1.117104 BFGS: 182 16:39:32 -101.081213 1.118898 BFGS: 183 16:39:32 -101.094087 1.120495 BFGS: 184 16:39:32 -101.107063 1.121897 BFGS: 185 16:39:32 -101.120133 1.123103 BFGS: 186 16:39:32 -101.133293 1.124113 BFGS: 187 16:39:32 -101.146539 1.124926 BFGS: 188 16:39:32 -101.159865 1.125540 BFGS: 189 16:39:32 -101.173269 1.125954 BFGS: 190 16:39:32 -101.186747 1.126166 BFGS: 191 16:39:32 -101.200295 1.126173 BFGS: 192 16:39:32 -101.213910 1.125975 BFGS: 193 16:39:32 -101.227590 1.125569 BFGS: 194 16:39:32 -101.241332 1.124953 BFGS: 195 16:39:32 -101.255133 1.124125 BFGS: 196 16:39:32 -101.268991 1.123083 BFGS: 197 16:39:32 -101.282904 1.121825 BFGS: 198 16:39:32 -101.296869 1.120349 BFGS: 199 16:39:32 -101.310885 1.118655 BFGS: 200 16:39:32 -101.324949 1.116739 BFGS: 201 16:39:32 -101.339059 1.114601 BFGS: 202 16:39:32 -101.353213 1.112239 BFGS: 203 16:39:32 -101.367410 1.109652 BFGS: 204 16:39:32 -101.381647 1.106839 BFGS: 205 16:39:32 -101.395922 1.103800 BFGS: 206 16:39:32 -101.410235 1.100533 BFGS: 207 16:39:32 -101.424582 1.097038 BFGS: 208 16:39:32 -101.438962 1.093314 BFGS: 209 16:39:32 -101.453374 1.089362 BFGS: 210 16:39:32 -101.467814 1.085181 BFGS: 211 16:39:32 -101.482282 1.080772 BFGS: 212 16:39:32 -101.496775 1.076135 BFGS: 213 16:39:32 -101.511292 1.071270 BFGS: 214 16:39:32 -101.525830 1.066179 BFGS: 215 16:39:32 -101.540388 1.060861 BFGS: 216 16:39:32 -101.554963 1.055319 BFGS: 217 16:39:32 -101.569552 1.049554 BFGS: 218 16:39:32 -101.584155 1.043567 BFGS: 219 16:39:32 -101.598769 1.037359 BFGS: 220 16:39:32 -101.613391 1.030933 BFGS: 221 16:39:32 -101.628018 1.024290 BFGS: 222 16:39:32 -101.642649 1.017433 BFGS: 223 16:39:32 -101.657281 1.010364 BFGS: 224 16:39:32 -101.671911 1.003085 BFGS: 225 16:39:32 -101.686537 0.995600 BFGS: 226 16:39:32 -101.701155 0.987910 BFGS: 227 16:39:32 -101.715763 0.980019 BFGS: 228 16:39:32 -101.730357 0.971930 BFGS: 229 16:39:32 -101.744935 0.963646 BFGS: 230 16:39:32 -101.759493 0.955169 BFGS: 231 16:39:32 -101.774028 0.946505 BFGS: 232 16:39:32 -101.788536 0.937656 BFGS: 233 16:39:32 -101.803014 0.928625 BFGS: 234 16:39:32 -101.817459 0.919418 BFGS: 235 16:39:32 -101.831866 0.910036 BFGS: 236 16:39:32 -101.846231 0.900485 BFGS: 237 16:39:32 -101.860552 0.890768 BFGS: 238 16:39:32 -101.874823 0.880889 BFGS: 239 16:39:32 -101.889040 0.870853 BFGS: 240 16:39:32 -101.903200 0.860664 BFGS: 241 16:39:32 -101.917298 0.850325 BFGS: 242 16:39:32 -101.931329 0.839842 BFGS: 243 16:39:32 -101.945289 0.829218 BFGS: 244 16:39:32 -101.959174 0.818458 BFGS: 245 16:39:32 -101.972979 0.807566 BFGS: 246 16:39:32 -101.986699 0.796546 BFGS: 247 16:39:32 -102.000330 0.785404 BFGS: 248 16:39:32 -102.013866 0.774143 BFGS: 249 16:39:32 -102.027304 0.762768 BFGS: 250 16:39:32 -102.040638 0.751282 BFGS: 251 16:39:32 -102.053863 0.739692 BFGS: 252 16:39:32 -102.066975 0.728000 BFGS: 253 16:39:32 -102.079968 0.716211 BFGS: 254 16:39:32 -102.092839 0.704329 BFGS: 255 16:39:32 -102.105582 0.692359 BFGS: 256 16:39:32 -102.118192 0.680304 BFGS: 257 16:39:32 -102.130665 0.668169 BFGS: 258 16:39:32 -102.142995 0.655958 BFGS: 259 16:39:32 -102.155179 0.643771 BFGS: 260 16:39:32 -102.167212 0.635619 BFGS: 261 16:39:32 -102.179089 0.627240 BFGS: 262 16:39:32 -102.190806 0.618640 BFGS: 263 16:39:33 -102.202358 0.609826 BFGS: 264 16:39:33 -102.213741 0.600806 BFGS: 265 16:39:33 -102.224951 0.591588 BFGS: 266 16:39:33 -102.235984 0.582178 BFGS: 267 16:39:33 -102.246835 0.572583 BFGS: 268 16:39:33 -102.257501 0.562811 BFGS: 269 16:39:33 -102.267978 0.552868 BFGS: 270 16:39:33 -102.278262 0.542762 BFGS: 271 16:39:33 -102.288350 0.532497 BFGS: 272 16:39:33 -102.298238 0.522082 BFGS: 273 16:39:33 -102.307922 0.511521 BFGS: 274 16:39:33 -102.317400 0.500821 BFGS: 275 16:39:33 -102.326667 0.489986 BFGS: 276 16:39:33 -102.335721 0.479023 BFGS: 277 16:39:33 -102.344559 0.467934 BFGS: 278 16:39:33 -102.353178 0.456726 BFGS: 279 16:39:33 -102.361574 0.445401 BFGS: 280 16:39:33 -102.369745 0.433964 BFGS: 281 16:39:33 -102.377689 0.422417 BFGS: 282 16:39:33 -102.385402 0.410764 BFGS: 283 16:39:33 -102.392882 0.399005 BFGS: 284 16:39:33 -102.400127 0.387144 BFGS: 285 16:39:33 -102.407133 0.375180 BFGS: 286 16:39:33 -102.413899 0.363114 BFGS: 287 16:39:33 -102.420421 0.350947 BFGS: 288 16:39:33 -102.426698 0.338677 BFGS: 289 16:39:33 -102.432727 0.326302 BFGS: 290 16:39:33 -102.438506 0.313822 BFGS: 291 16:39:33 -102.444033 0.301231 BFGS: 292 16:39:33 -102.449304 0.288526 BFGS: 293 16:39:33 -102.454318 0.275701 BFGS: 294 16:39:33 -102.459072 0.262750 BFGS: 295 16:39:33 -102.463563 0.249665 BFGS: 296 16:39:33 -102.467790 0.236435 BFGS: 297 16:39:33 -102.471749 0.223049 BFGS: 298 16:39:33 -102.475438 0.209493 BFGS: 299 16:39:33 -102.478853 0.195748 BFGS: 300 16:39:33 -102.481993 0.181794 BFGS: 301 16:39:33 -102.484853 0.167603 BFGS: 302 16:39:33 -102.487431 0.153142 BFGS: 303 16:39:33 -102.489722 0.138368 BFGS: 304 16:39:33 -102.491723 0.123223 BFGS: 305 16:39:33 -102.493429 0.107628 BFGS: 306 16:39:33 -102.494834 0.091469 BFGS: 307 16:39:33 -102.495933 0.074565 BFGS: 308 16:39:33 -102.496717 0.056596 BFGS: 309 16:39:33 -102.497175 0.036852 BFGS: 310 16:39:33 -102.497295 0.019827 BFGS: 311 16:39:33 -102.497309 0.015858 BFGS: 312 16:39:33 -102.497350 0.002960 BFGS: 313 16:39:33 -102.497354 0.001007 BFGS: 314 16:39:33 -102.497354 0.000396 BFGS: 315 16:39:33 -102.497354 0.000174 BFGS: 316 16:39:33 -102.497354 0.000059 BFGS: 317 16:39:33 -102.497354 0.000025 BFGS: 318 16:39:33 -102.497354 0.000008 BFGS: 319 16:39:33 -102.497354 0.000000 BFGS: 320 16:39:33 -102.497354 0.000000 Minimization converged after 320 steps. Maximum force component: 5.1441050342992956e-09 eV/Angstrom Maximum stress component: 1.0224389462679202e-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([[5.381251789316763, -2.0773107547751505e-35, 0.0], [3.819002066696602e-36, 6.045194475119951, 0.0], [0.0, 0.0, 10.316821818275463]]) forces = [[ 4.24505916e-30 2.98051099e-30 3.39026758e-09] [-1.06126479e-30 3.57661319e-30 3.39026758e-09] [-2.91847817e-30 1.34122995e-30 -3.39026758e-09] [-6.36758874e-30 2.38440879e-30 -3.39026758e-09] [ 2.12252958e-30 -5.36491978e-30 -3.39026758e-09] [ 3.18379437e-30 -1.19220440e-30 -3.39026758e-09] [ 3.18379437e-30 2.38440879e-30 3.39026758e-09] [-5.30632395e-31 2.23538324e-30 3.39026758e-09] [ 3.24974620e-45 5.14410503e-09 -2.17348618e-09] [-3.24974620e-45 -5.14410503e-09 -2.17348618e-09] [ 3.24974620e-45 5.14410503e-09 2.17348618e-09] [-3.24974620e-45 -5.14410503e-09 2.17348618e-09] [ 3.24974620e-45 5.14410503e-09 -2.17348618e-09] [-3.24974620e-45 -5.14410503e-09 -2.17348618e-09] [ 3.24974620e-45 5.14410503e-09 2.17348618e-09] [-3.24974620e-45 -5.14410503e-09 2.17348618e-09]] stress = [ 9.69708430e-12 -6.15646244e-11 -1.02243895e-10 0.00000000e+00 0.00000000e+00 -1.89450988e-34] energy per atom = -6.406084627737318 =============================================== 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