element(s): ['C'] AFLOW prototype label: A_hR60_166_2h4i Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2078749', '2.8560549', '0.75219325', '0.42948739', '0.74201569', '0.31003192', '0.08367029', '0.52879813', '0.35559978', '0.058799983', '0.54887103', '0.21275644', '0.63749731', '0.89485464', '0.20182745', '0.88256648', '0.72459266', '0.035124446'] model name: MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.10756862 0.89243138 0.14462463] [0.14399459 0.85600541 0.0980211 ] [0.69957705 0.1272246 0.15602273] [0.60594729 0.05793812 0.10680915] [0.62376765 0.68320516 0.0780598 ] [0.48769658 0.8228352 0.04742786]] spacegroup = 166 cell = [[9.2079, 0, 0], [-4.60395, 7.9742753155067, 0], [0, 0, 26.2982]] ========================================= Step Time Energy fmax BFGS: 0 21:20:05 -1106.954547 1.656849 BFGS: 1 21:20:05 -1109.131272 0.846134 BFGS: 2 21:20:05 -1110.549996 0.757336 BFGS: 3 21:20:06 -1111.157822 0.745708 BFGS: 4 21:20:06 -1112.159467 0.775683 BFGS: 5 21:20:06 -1112.953689 0.592399 BFGS: 6 21:20:06 -1113.529247 0.481012 BFGS: 7 21:20:06 -1113.818666 0.396651 BFGS: 8 21:20:06 -1114.013537 0.401575 BFGS: 9 21:20:06 -1114.242491 0.333138 BFGS: 10 21:20:06 -1114.407910 0.269078 BFGS: 11 21:20:06 -1114.570028 0.263072 BFGS: 12 21:20:06 -1114.768262 0.481600 BFGS: 13 21:20:06 -1114.985169 0.641003 BFGS: 14 21:20:06 -1115.218757 0.760350 BFGS: 15 21:20:06 -1115.463949 0.863825 BFGS: 16 21:20:06 -1115.717596 0.958655 BFGS: 17 21:20:06 -1115.980054 1.036046 BFGS: 18 21:20:07 -1116.256411 1.072529 BFGS: 19 21:20:07 -1116.557452 1.028407 BFGS: 20 21:20:07 -1116.895442 0.840341 BFGS: 21 21:20:07 -1117.254228 0.431117 BFGS: 22 21:20:07 -1117.582381 1.451730 BFGS: 23 21:20:07 -1118.659683 9.505851 BFGS: 24 21:20:07 -1121.568402 20.187432 BFGS: 25 21:20:07 -1121.812572 16.774967 BFGS: 26 21:20:07 -1122.613993 19.519100 BFGS: 27 21:20:07 -1122.886696 19.145458 BFGS: 28 21:20:07 -1123.564154 18.055618 BFGS: 29 21:20:07 -1124.045553 17.180707 BFGS: 30 21:20:07 -1124.470260 16.410111 BFGS: 31 21:20:07 -1125.160085 15.678342 BFGS: 32 21:20:08 -1133.369033 14.936533 BFGS: 33 21:20:08 -1145.691141 14.781004 BFGS: 34 21:20:08 -1148.784003 13.695932 BFGS: 35 21:20:08 -1150.535887 13.166090 BFGS: 36 21:20:08 -1151.767911 12.691950 BFGS: 37 21:20:08 -1152.870657 12.146930 BFGS: 38 21:20:08 -1153.937874 11.624873 BFGS: 39 21:20:08 -1154.993611 11.118139 BFGS: 40 21:20:08 -1156.044990 10.622839 BFGS: 41 21:20:08 -1157.093616 10.138227 BFGS: 42 21:20:08 -1158.138988 9.664714 BFGS: 43 21:20:08 -1159.179680 9.203068 BFGS: 44 21:20:08 -1160.213798 8.754070 BFGS: 45 21:20:09 -1161.239156 8.318392 BFGS: 46 21:20:09 -1162.253341 7.896552 BFGS: 47 21:20:09 -1163.253727 7.488912 BFGS: 48 21:20:09 -1164.237468 7.095689 BFGS: 49 21:20:09 -1165.201479 6.716965 BFGS: 50 21:20:09 -1166.142430 6.352705 BFGS: 51 21:20:09 -1167.056744 6.002765 BFGS: 52 21:20:09 -1167.940604 5.666902 BFGS: 53 21:20:09 -1168.789988 5.344791 BFGS: 54 21:20:09 -1169.600709 5.036036 BFGS: 55 21:20:09 -1170.368488 4.740187 BFGS: 56 21:20:09 -1171.089044 4.456769 BFGS: 57 21:20:10 -1171.758213 4.185308 BFGS: 58 21:20:10 -1172.372093 3.925372 BFGS: 59 21:20:10 -1172.927226 3.676622 BFGS: 60 21:20:10 -1173.420826 3.438873 BFGS: 61 21:20:10 -1173.851065 3.212181 BFGS: 62 21:20:10 -1174.217455 2.996962 BFGS: 63 21:20:10 -1174.521373 2.794160 BFGS: 64 21:20:10 -1174.766829 2.605520 BFGS: 65 21:20:11 -1174.961664 2.434078 BFGS: 66 21:20:11 -1175.119360 2.285118 BFGS: 67 21:20:11 -1175.261015 2.168231 BFGS: 68 21:20:11 -1175.398646 2.110831 BFGS: 69 21:20:11 -1175.559850 2.110687 BFGS: 70 21:20:11 -1175.729779 2.163572 BFGS: 71 21:20:11 -1175.883203 2.225157 BFGS: 72 21:20:11 -1175.994503 2.244135 BFGS: 73 21:20:11 -1176.083792 2.229380 BFGS: 74 21:20:11 -1176.161417 2.195750 BFGS: 75 21:20:12 -1176.231903 2.152526 BFGS: 76 21:20:12 -1176.297464 2.105051 BFGS: 77 21:20:12 -1176.359325 2.056385 BFGS: 78 21:20:12 -1176.418202 2.008256 BFGS: 79 21:20:12 -1176.474510 1.961611 BFGS: 80 21:20:12 -1176.528471 1.916957 BFGS: 81 21:20:12 -1176.580179 1.874550 BFGS: 82 21:20:12 -1176.629654 1.834513 BFGS: 83 21:20:12 -1176.676884 1.796896 BFGS: 84 21:20:12 -1176.721848 1.761718 BFGS: 85 21:20:12 -1176.764546 1.728977 BFGS: 86 21:20:13 -1176.805010 1.698664 BFGS: 87 21:20:13 -1176.843320 1.670769 BFGS: 88 21:20:13 -1176.879602 1.645274 BFGS: 89 21:20:13 -1176.914033 1.622159 BFGS: 90 21:20:13 -1176.946825 1.601397 BFGS: 91 21:20:13 -1176.978219 1.582955 BFGS: 92 21:20:13 -1177.008470 1.566792 BFGS: 93 21:20:13 -1177.037830 1.552853 BFGS: 94 21:20:13 -1177.066537 1.541077 BFGS: 95 21:20:13 -1177.094805 1.531386 BFGS: 96 21:20:14 -1177.122816 1.523693 BFGS: 97 21:20:14 -1177.150721 1.517893 BFGS: 98 21:20:14 -1177.178639 1.513869 BFGS: 99 21:20:14 -1177.206661 1.511487 BFGS: 100 21:20:14 -1177.234852 1.510596 BFGS: 101 21:20:14 -1177.265079 1.511030 BFGS: 102 21:20:14 -1177.293392 1.517799 BFGS: 103 21:20:14 -1177.322568 1.525379 BFGS: 104 21:20:14 -1177.355132 1.531547 BFGS: 105 21:20:14 -1177.394997 1.535894 BFGS: 106 21:20:14 -1177.428683 1.542224 BFGS: 107 21:20:15 -1177.462954 1.547715 BFGS: 108 21:20:15 -1177.497139 1.552996 BFGS: 109 21:20:15 -1177.531466 1.557972 BFGS: 110 21:20:15 -1177.565976 1.562674 BFGS: 111 21:20:15 -1177.600697 1.567113 BFGS: 112 21:20:15 -1177.635639 1.571303 BFGS: 113 21:20:15 -1177.670804 1.575257 BFGS: 114 21:20:15 -1177.706188 1.578989 BFGS: 115 21:20:15 -1177.741786 1.582509 BFGS: 116 21:20:15 -1177.777587 1.585829 BFGS: 117 21:20:16 -1177.813583 1.588961 BFGS: 118 21:20:16 -1177.849761 1.591912 BFGS: 119 21:20:16 -1177.886112 1.594694 BFGS: 120 21:20:16 -1177.922624 1.597313 BFGS: 121 21:20:16 -1177.959286 1.599779 BFGS: 122 21:20:16 -1177.996087 1.602099 BFGS: 123 21:20:16 -1178.033016 1.604280 BFGS: 124 21:20:16 -1178.070062 1.606329 BFGS: 125 21:20:16 -1178.107217 1.608251 BFGS: 126 21:20:16 -1178.144470 1.610054 BFGS: 127 21:20:16 -1178.181813 1.611742 BFGS: 128 21:20:17 -1178.219236 1.613321 BFGS: 129 21:20:17 -1178.256732 1.614795 BFGS: 130 21:20:17 -1178.294293 1.616170 BFGS: 131 21:20:17 -1178.331911 1.617449 BFGS: 132 21:20:17 -1178.369580 1.618636 BFGS: 133 21:20:17 -1178.407294 1.619735 BFGS: 134 21:20:17 -1178.445046 1.620750 BFGS: 135 21:20:18 -1178.482831 1.621685 BFGS: 136 21:20:18 -1178.520643 1.622541 BFGS: 137 21:20:18 -1178.558478 1.623322 BFGS: 138 21:20:18 -1178.596331 1.624030 BFGS: 139 21:20:18 -1178.634198 1.624669 BFGS: 140 21:20:18 -1178.672076 1.625239 BFGS: 141 21:20:18 -1178.709960 1.625744 BFGS: 142 21:20:18 -1178.747847 1.626185 BFGS: 143 21:20:18 -1178.785735 1.626564 BFGS: 144 21:20:18 -1178.823621 1.626882 BFGS: 145 21:20:18 -1178.861501 1.627142 BFGS: 146 21:20:19 -1178.899375 1.627344 BFGS: 147 21:20:19 -1178.937240 1.627490 BFGS: 148 21:20:19 -1178.975094 1.627580 BFGS: 149 21:20:19 -1179.012936 1.627616 BFGS: 150 21:20:19 -1179.050764 1.627599 BFGS: 151 21:20:19 -1179.088578 1.627529 BFGS: 152 21:20:19 -1179.126376 1.627407 BFGS: 153 21:20:19 -1179.164158 1.627233 BFGS: 154 21:20:19 -1179.201924 1.627008 BFGS: 155 21:20:19 -1179.239673 1.626732 BFGS: 156 21:20:19 -1179.277405 1.626405 BFGS: 157 21:20:19 -1179.315121 1.626028 BFGS: 158 21:20:20 -1179.352820 1.625600 BFGS: 159 21:20:20 -1179.390505 1.625120 BFGS: 160 21:20:20 -1179.428175 1.624590 BFGS: 161 21:20:20 -1179.465833 1.624007 BFGS: 162 21:20:20 -1179.503481 1.623372 BFGS: 163 21:20:20 -1179.541120 1.622684 BFGS: 164 21:20:20 -1179.578754 1.621941 BFGS: 165 21:20:20 -1179.616385 1.621143 BFGS: 166 21:20:20 -1179.654019 1.620287 BFGS: 167 21:20:20 -1179.691659 1.619372 BFGS: 168 21:20:20 -1179.729313 1.618397 BFGS: 169 21:20:20 -1179.766986 1.617357 BFGS: 170 21:20:20 -1179.804688 1.616250 BFGS: 171 21:20:21 -1179.842429 1.615072 BFGS: 172 21:20:21 -1179.880223 1.613819 BFGS: 173 21:20:21 -1179.918084 1.612484 BFGS: 174 21:20:21 -1179.956034 1.611061 BFGS: 175 21:20:21 -1179.994098 1.609540 BFGS: 176 21:20:21 -1180.032312 1.607909 BFGS: 177 21:20:21 -1180.070721 1.606153 BFGS: 178 21:20:21 -1180.109391 1.604249 BFGS: 179 21:20:21 -1180.148417 1.602164 BFGS: 180 21:20:21 -1180.187954 1.599849 BFGS: 181 21:20:21 -1180.228266 1.597216 BFGS: 182 21:20:21 -1180.269900 1.594088 BFGS: 183 21:20:22 -1180.314357 1.589993 BFGS: 184 21:20:22 -1180.370977 1.582171 BFGS: 185 21:20:22 -1180.422139 1.576363 BFGS: 186 21:20:22 -1180.581280 1.782224 BFGS: 187 21:20:22 -1181.450199 3.972769 BFGS: 188 21:20:22 -1182.248912 4.877555 BFGS: 189 21:20:22 -1182.899394 5.377989 BFGS: 190 21:20:22 -1183.376175 5.667306 BFGS: 191 21:20:22 -1183.805198 5.889688 BFGS: 192 21:20:22 -1184.226099 6.075394 BFGS: 193 21:20:22 -1184.648396 6.230632 BFGS: 194 21:20:22 -1185.074029 6.357364 BFGS: 195 21:20:22 -1185.502912 6.456981 BFGS: 196 21:20:23 -1185.934379 6.530961 BFGS: 197 21:20:23 -1186.367672 6.580927 BFGS: 198 21:20:23 -1186.802123 6.608583 BFGS: 199 21:20:23 -1187.237228 6.615644 BFGS: 200 21:20:23 -1187.672662 6.603778 BFGS: 201 21:20:23 -1188.108271 6.574570 BFGS: 202 21:20:23 -1188.544051 6.529500 BFGS: 203 21:20:23 -1188.980125 6.469944 BFGS: 204 21:20:23 -1189.416721 6.397172 BFGS: 205 21:20:23 -1189.854154 6.312358 BFGS: 206 21:20:23 -1190.292802 6.216592 BFGS: 207 21:20:23 -1190.733101 6.110895 BFGS: 208 21:20:24 -1191.175527 5.996231 BFGS: 209 21:20:24 -1191.620587 5.873522 BFGS: 210 21:20:24 -1192.068813 5.743663 BFGS: 211 21:20:24 -1192.520753 5.607537 BFGS: 212 21:20:24 -1192.976965 5.466025 BFGS: 213 21:20:24 -1193.438011 5.320021 BFGS: 214 21:20:24 -1193.904452 5.170445 BFGS: 215 21:20:24 -1194.376841 5.018253 BFGS: 216 21:20:24 -1194.855714 4.864451 BFGS: 217 21:20:24 -1195.341588 4.710104 BFGS: 218 21:20:24 -1195.834948 4.556346 BFGS: 219 21:20:24 -1196.336242 4.404385 BFGS: 220 21:20:24 -1196.845866 4.255513 BFGS: 221 21:20:25 -1197.364160 4.111105 BFGS: 222 21:20:25 -1197.891391 3.972619 BFGS: 223 21:20:25 -1198.427742 3.841598 BFGS: 224 21:20:25 -1198.973296 3.719747 BFGS: 225 21:20:25 -1199.527958 3.608844 BFGS: 226 21:20:25 -1200.091483 3.510690 BFGS: 227 21:20:25 -1200.663443 3.427037 BFGS: 228 21:20:25 -1201.243217 3.359488 BFGS: 229 21:20:25 -1201.829980 3.309349 BFGS: 230 21:20:25 -1202.422697 3.277447 BFGS: 231 21:20:25 -1203.020127 3.263880 BFGS: 232 21:20:25 -1203.620728 3.267606 BFGS: 233 21:20:26 -1204.275105 3.291138 BFGS: 234 21:20:26 -1205.021467 3.330154 BFGS: 235 21:20:26 -1205.887410 3.377999 BFGS: 236 21:20:26 -1206.865795 3.424391 BFGS: 237 21:20:26 -1207.939224 3.468087 BFGS: 238 21:20:26 -1209.090491 3.507428 BFGS: 239 21:20:26 -1210.299700 3.540650 BFGS: 240 21:20:26 -1211.543112 3.566065 BFGS: 241 21:20:26 -1212.793076 3.582357 BFGS: 242 21:20:26 -1214.014913 3.588831 BFGS: 243 21:20:26 -1215.208052 3.586601 BFGS: 244 21:20:26 -1216.373921 3.574374 BFGS: 245 21:20:26 -1217.512984 3.551832 BFGS: 246 21:20:27 -1218.624772 3.518790 BFGS: 247 21:20:27 -1219.898707 6.501966 BFGS: 248 21:20:27 -1221.879052 9.503444 BFGS: 249 21:20:27 -1223.673360 13.035049 BFGS: 250 21:20:27 -1229.943214 21.968622 BFGS: 251 21:20:27 -1238.604707 26.906284 BFGS: 252 21:20:27 -1248.552060 28.669154 BFGS: 253 21:20:27 -1260.167680 26.487911 BFGS: 254 21:20:27 -1273.180543 19.630404 BFGS: 255 21:20:27 -1283.652905 11.250726 BFGS: 256 21:20:27 -1290.294356 5.517434 BFGS: 257 21:20:27 -1294.490239 2.948622 BFGS: 258 21:20:28 -1297.580036 2.097348 BFGS: 259 21:20:28 -1299.585583 1.858313 BFGS: 260 21:20:28 -1300.510864 2.024509 BFGS: 261 21:20:28 -1300.780381 2.176169 BFGS: 262 21:20:28 -1300.915714 2.289160 BFGS: 263 21:20:28 -1304.061159 7.943143 BFGS: 264 21:20:28 -1314.750925 3.309714 BFGS: 265 21:20:28 -1316.522515 1.600183 BFGS: 266 21:20:28 -1317.174472 1.635389 BFGS: 267 21:20:28 -1317.992855 1.857257 BFGS: 268 21:20:28 -1318.426732 1.977003 BFGS: 269 21:20:28 -1319.266533 2.032270 BFGS: 270 21:20:28 -1320.360049 1.935518 BFGS: 271 21:20:29 -1321.653764 1.879076 BFGS: 272 21:20:29 -1323.185348 2.253128 BFGS: 273 21:20:29 -1324.942930 2.518735 BFGS: 274 21:20:29 -1326.876578 2.662830 BFGS: 275 21:20:29 -1328.827370 2.701686 BFGS: 276 21:20:29 -1330.788574 2.635708 BFGS: 277 21:20:29 -1332.689097 2.402456 BFGS: 278 21:20:29 -1333.707574 2.177826 BFGS: 279 21:20:29 -1334.932110 1.705088 BFGS: 280 21:20:29 -1335.415405 1.475595 BFGS: 281 21:20:29 -1335.620108 1.597766 BFGS: 282 21:20:29 -1335.783635 1.788050 BFGS: 283 21:20:30 -1335.866953 1.881126 BFGS: 284 21:20:30 -1335.987829 1.954229 BFGS: 285 21:20:30 -1336.597722 2.969214 BFGS: 286 21:20:30 -1339.282739 7.007117 BFGS: 287 21:20:30 -1340.489167 8.128500 BFGS: 288 21:20:30 -1342.235550 9.474160 BFGS: 289 21:20:30 -1344.846063 11.123273 BFGS: 290 21:20:30 -1348.064919 12.645406 BFGS: 291 21:20:30 -1351.711257 13.760999 BFGS: 292 21:20:30 -1355.720228 14.743387 BFGS: 293 21:20:30 -1360.039287 15.378244 BFGS: 294 21:20:30 -1364.720964 14.774483 BFGS: 295 21:20:30 -1370.110246 12.542147 BFGS: 296 21:20:31 -1376.877065 7.462323 BFGS: 297 21:20:31 -1380.950654 5.269972 BFGS: 298 21:20:31 -1385.422970 4.069025 BFGS: 299 21:20:31 -1387.804910 3.439527 BFGS: 300 21:20:31 -1389.463643 3.348505 BFGS: 301 21:20:31 -1390.667288 3.240584 BFGS: 302 21:20:31 -1391.595446 3.111354 BFGS: 303 21:20:31 -1392.246831 2.993547 BFGS: 304 21:20:31 -1393.041406 2.858089 BFGS: 305 21:20:31 -1393.977015 2.823134 BFGS: 306 21:20:31 -1394.500954 3.339486 BFGS: 307 21:20:31 -1394.775947 3.440659 BFGS: 308 21:20:31 -1394.923020 3.374683 BFGS: 309 21:20:32 -1394.961207 3.408435 BFGS: 310 21:20:32 -1395.014236 3.460989 BFGS: 311 21:20:32 -1395.071652 3.540997 BFGS: 312 21:20:32 -1395.150210 3.637209 BFGS: 313 21:20:32 -1395.232019 3.698335 BFGS: 314 21:20:32 -1395.313216 3.683023 BFGS: 315 21:20:32 -1395.379262 3.592684 BFGS: 316 21:20:32 -1395.425416 3.470218 BFGS: 317 21:20:32 -1395.456392 3.366177 BFGS: 318 21:20:32 -1395.478419 3.296866 BFGS: 319 21:20:32 -1395.499790 3.269213 BFGS: 320 21:20:32 -1395.529210 3.275899 BFGS: 321 21:20:33 -1395.569725 3.312171 BFGS: 322 21:20:33 -1395.630719 3.381524 BFGS: 323 21:20:33 -1395.717759 3.486651 BFGS: 324 21:20:33 -1395.825982 3.618836 BFGS: 325 21:20:33 -1395.932282 3.727891 BFGS: 326 21:20:33 -1396.071084 3.801090 BFGS: 327 21:20:33 -1396.224685 3.814269 BFGS: 328 21:20:33 -1396.388230 3.790706 BFGS: 329 21:20:33 -1396.551179 3.743586 BFGS: 330 21:20:33 -1396.707175 3.688786 BFGS: 331 21:20:33 -1396.849329 3.634365 BFGS: 332 21:20:33 -1396.982332 3.584586 BFGS: 333 21:20:33 -1397.117006 3.534733 BFGS: 334 21:20:34 -1397.260152 3.482881 BFGS: 335 21:20:34 -1397.413581 3.428681 BFGS: 336 21:20:34 -1397.576699 3.372062 BFGS: 337 21:20:34 -1397.748218 3.312984 BFGS: 338 21:20:34 -1397.926816 3.251451 BFGS: 339 21:20:34 -1398.111309 3.187492 BFGS: 340 21:20:34 -1398.300661 3.121154 BFGS: 341 21:20:34 -1398.493952 3.052488 BFGS: 342 21:20:34 -1398.690349 2.981553 BFGS: 343 21:20:34 -1398.889078 2.908406 BFGS: 344 21:20:34 -1399.089412 2.833108 BFGS: 345 21:20:34 -1399.290657 2.755721 BFGS: 346 21:20:35 -1399.492149 2.676305 BFGS: 347 21:20:35 -1399.693249 2.594927 BFGS: 348 21:20:35 -1399.893342 2.511652 BFGS: 349 21:20:35 -1400.091837 2.426549 BFGS: 350 21:20:35 -1400.288164 2.339691 BFGS: 351 21:20:35 -1400.481776 2.251141 BFGS: 352 21:20:35 -1400.672145 2.160956 BFGS: 353 21:20:35 -1400.858759 2.069198 BFGS: 354 21:20:35 -1401.041120 1.975933 BFGS: 355 21:20:35 -1401.218742 1.881240 BFGS: 356 21:20:35 -1401.391158 1.785211 BFGS: 357 21:20:35 -1401.557911 1.687956 BFGS: 358 21:20:35 -1401.718558 1.589602 BFGS: 359 21:20:36 -1401.872668 1.490296 BFGS: 360 21:20:36 -1402.019820 1.390205 BFGS: 361 21:20:36 -1402.159608 1.289522 BFGS: 362 21:20:36 -1402.291634 1.188454 BFGS: 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0.022433 BFGS: 704 21:21:02 -1403.238141 0.022222 BFGS: 705 21:21:02 -1403.238301 0.022010 BFGS: 706 21:21:02 -1403.238460 0.021798 BFGS: 707 21:21:02 -1403.238618 0.021586 BFGS: 708 21:21:02 -1403.238773 0.021374 BFGS: 709 21:21:02 -1403.238927 0.021162 BFGS: 710 21:21:02 -1403.239080 0.020951 BFGS: 711 21:21:02 -1403.239231 0.020739 BFGS: 712 21:21:02 -1403.239381 0.020527 BFGS: 713 21:21:02 -1403.239529 0.020315 BFGS: 714 21:21:03 -1403.239676 0.020103 BFGS: 715 21:21:03 -1403.239821 0.019891 BFGS: 716 21:21:03 -1403.239964 0.019679 BFGS: 717 21:21:03 -1403.240106 0.019467 BFGS: 718 21:21:03 -1403.240246 0.019255 BFGS: 719 21:21:03 -1403.240385 0.019043 BFGS: 720 21:21:03 -1403.240523 0.018831 BFGS: 721 21:21:03 -1403.240658 0.018620 BFGS: 722 21:21:03 -1403.240793 0.018408 BFGS: 723 21:21:03 -1403.240925 0.018196 BFGS: 724 21:21:03 -1403.241057 0.017984 BFGS: 725 21:21:03 -1403.241186 0.017772 BFGS: 726 21:21:03 -1403.241314 0.017560 BFGS: 727 21:21:03 -1403.241441 0.017348 BFGS: 728 21:21:04 -1403.241566 0.017136 BFGS: 729 21:21:04 -1403.241690 0.016924 BFGS: 730 21:21:04 -1403.241812 0.016712 BFGS: 731 21:21:04 -1403.241932 0.016500 BFGS: 732 21:21:04 -1403.242051 0.016288 BFGS: 733 21:21:04 -1403.242168 0.016076 BFGS: 734 21:21:04 -1403.242284 0.015864 BFGS: 735 21:21:04 -1403.242398 0.015652 BFGS: 736 21:21:04 -1403.242511 0.015440 BFGS: 737 21:21:04 -1403.242622 0.015228 BFGS: 738 21:21:04 -1403.242732 0.015016 BFGS: 739 21:21:04 -1403.242840 0.014804 BFGS: 740 21:21:04 -1403.242947 0.014592 BFGS: 741 21:21:05 -1403.243052 0.014380 BFGS: 742 21:21:05 -1403.243155 0.014168 BFGS: 743 21:21:05 -1403.243257 0.013956 BFGS: 744 21:21:05 -1403.243358 0.013744 BFGS: 745 21:21:05 -1403.243457 0.013532 BFGS: 746 21:21:05 -1403.243554 0.013320 BFGS: 747 21:21:05 -1403.243650 0.013108 BFGS: 748 21:21:05 -1403.243744 0.012897 BFGS: 749 21:21:05 -1403.243837 0.012685 BFGS: 750 21:21:05 -1403.243928 0.012473 BFGS: 751 21:21:05 -1403.244018 0.012261 BFGS: 752 21:21:05 -1403.244106 0.012049 BFGS: 753 21:21:05 -1403.244192 0.011837 BFGS: 754 21:21:06 -1403.244277 0.011625 BFGS: 755 21:21:06 -1403.244361 0.011413 BFGS: 756 21:21:06 -1403.244443 0.011201 BFGS: 757 21:21:06 -1403.244523 0.010989 BFGS: 758 21:21:06 -1403.244602 0.010777 BFGS: 759 21:21:06 -1403.244679 0.010565 BFGS: 760 21:21:06 -1403.244755 0.010353 BFGS: 761 21:21:06 -1403.244829 0.010142 BFGS: 762 21:21:06 -1403.244902 0.009930 BFGS: 763 21:21:06 -1403.244973 0.009718 BFGS: 764 21:21:06 -1403.245043 0.009506 BFGS: 765 21:21:06 -1403.245111 0.009294 BFGS: 766 21:21:06 -1403.245177 0.009082 BFGS: 767 21:21:06 -1403.245242 0.008871 BFGS: 768 21:21:07 -1403.245306 0.008659 BFGS: 769 21:21:07 -1403.245368 0.008447 BFGS: 770 21:21:07 -1403.245428 0.008235 BFGS: 771 21:21:07 -1403.245487 0.008024 BFGS: 772 21:21:07 -1403.245544 0.007812 BFGS: 773 21:21:07 -1403.245600 0.007600 BFGS: 774 21:21:07 -1403.245654 0.007388 BFGS: 775 21:21:07 -1403.245707 0.007177 BFGS: 776 21:21:07 -1403.245758 0.006965 BFGS: 777 21:21:07 -1403.245807 0.006753 BFGS: 778 21:21:07 -1403.245856 0.006542 BFGS: 779 21:21:07 -1403.245902 0.006330 BFGS: 780 21:21:07 -1403.245947 0.006119 BFGS: 781 21:21:08 -1403.245990 0.005907 BFGS: 782 21:21:08 -1403.246032 0.005696 BFGS: 783 21:21:08 -1403.246073 0.005484 BFGS: 784 21:21:08 -1403.246112 0.005273 BFGS: 785 21:21:08 -1403.246149 0.005061 BFGS: 786 21:21:08 -1403.246185 0.004850 BFGS: 787 21:21:08 -1403.246219 0.004639 BFGS: 788 21:21:08 -1403.246251 0.004428 BFGS: 789 21:21:08 -1403.246283 0.004216 BFGS: 790 21:21:08 -1403.246312 0.004005 BFGS: 791 21:21:08 -1403.246340 0.003794 BFGS: 792 21:21:08 -1403.246367 0.003583 BFGS: 793 21:21:08 -1403.246392 0.003372 BFGS: 794 21:21:09 -1403.246415 0.003161 BFGS: 795 21:21:09 -1403.246437 0.002950 BFGS: 796 21:21:09 -1403.246458 0.002739 BFGS: 797 21:21:09 -1403.246477 0.002529 BFGS: 798 21:21:09 -1403.246494 0.002318 BFGS: 799 21:21:09 -1403.246510 0.002108 BFGS: 800 21:21:09 -1403.246524 0.001897 BFGS: 801 21:21:09 -1403.246537 0.001687 BFGS: 802 21:21:09 -1403.246548 0.001477 BFGS: 803 21:21:09 -1403.246558 0.001267 BFGS: 804 21:21:09 -1403.246566 0.001057 BFGS: 805 21:21:09 -1403.246573 0.000848 BFGS: 806 21:21:09 -1403.246579 0.000709 BFGS: 807 21:21:09 -1403.246582 0.000682 BFGS: 808 21:21:10 -1403.246585 0.000640 BFGS: 809 21:21:10 -1403.246585 0.000569 BFGS: 810 21:21:10 -1403.246586 0.000531 BFGS: 811 21:21:10 -1403.246586 0.000159 BFGS: 812 21:21:10 -1403.246586 0.000047 BFGS: 813 21:21:10 -1403.246586 0.000019 BFGS: 814 21:21:10 -1403.246586 0.000007 BFGS: 815 21:21:10 -1403.246586 0.000003 BFGS: 816 21:21:10 -1403.246586 0.000001 BFGS: 817 21:21:10 -1403.246586 0.000000 BFGS: 818 21:21:10 -1403.246586 0.000000 BFGS: 819 21:21:10 -1403.246586 0.000000 BFGS: 820 21:21:10 -1403.246586 0.000000 Minimization converged after 820 steps. Maximum force component: 3.777923895203547e-09 eV/Angstrom Maximum stress component: 7.347355685929309e-11 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[6.75125098e-02 9.32487490e-01 1.34089490e-01] [6.75125098e-02 1.35025020e-01 1.34089490e-01] [8.64974980e-01 9.32487490e-01 1.34089490e-01] [9.32487490e-01 6.75125098e-02 8.65910510e-01] [1.35025020e-01 6.75125098e-02 8.65910510e-01] [9.32487490e-01 8.64974980e-01 8.65910510e-01] [7.34179176e-01 2.65820824e-01 4.67422824e-01] [7.34179176e-01 4.68358353e-01 4.67422824e-01] [5.31641647e-01 2.65820824e-01 4.67422824e-01] [5.99154157e-01 4.00845843e-01 1.99243843e-01] [8.01691686e-01 4.00845843e-01 1.99243843e-01] [5.99154157e-01 1.98308314e-01 1.99243843e-01] [4.00845843e-01 5.99154157e-01 8.00756157e-01] [4.00845843e-01 8.01691686e-01 8.00756157e-01] [1.98308314e-01 5.99154157e-01 8.00756157e-01] [2.65820824e-01 7.34179176e-01 5.32577176e-01] [4.68358353e-01 7.34179176e-01 5.32577176e-01] [2.65820824e-01 5.31641647e-01 5.32577176e-01] [1.83142058e-01 8.16857942e-01 1.49934107e-01] [1.83142058e-01 3.66284117e-01 1.49934107e-01] [6.33715883e-01 8.16857942e-01 1.49934107e-01] [8.16857942e-01 1.83142058e-01 8.50065893e-01] [3.66284117e-01 1.83142058e-01 8.50065893e-01] [8.16857942e-01 6.33715883e-01 8.50065893e-01] [8.49808725e-01 1.50191275e-01 4.83267441e-01] [8.49808725e-01 6.99617450e-01 4.83267441e-01] [3.00382550e-01 1.50191275e-01 4.83267441e-01] [4.83524608e-01 5.16475392e-01 1.83399226e-01] [3.29507834e-02 5.16475392e-01 1.83399226e-01] [4.83524608e-01 9.67049217e-01 1.83399226e-01] [5.16475392e-01 4.83524608e-01 8.16600774e-01] [5.16475392e-01 3.29507834e-02 8.16600774e-01] [9.67049217e-01 4.83524608e-01 8.16600774e-01] [1.50191275e-01 8.49808725e-01 5.16732559e-01] [6.99617450e-01 8.49808725e-01 5.16732559e-01] [1.50191275e-01 3.00382550e-01 5.16732559e-01] [6.91134086e-01 1.24023360e-01 1.54600619e-01] [8.75976640e-01 5.67110726e-01 1.54600619e-01] [4.32889274e-01 3.08865914e-01 1.54600619e-01] [1.24023360e-01 6.91134086e-01 8.45399381e-01] [5.67110726e-01 8.75976640e-01 8.45399381e-01] [3.08865914e-01 4.32889274e-01 8.45399381e-01] [3.57800752e-01 4.57356693e-01 4.87933953e-01] [5.42643307e-01 9.00444059e-01 4.87933953e-01] [9.95559410e-02 6.42199248e-01 4.87933953e-01] [7.90690027e-01 2.44674191e-02 1.78732714e-01] [2.33777392e-01 2.09309973e-01 1.78732714e-01] [9.75532581e-01 7.66222608e-01 1.78732714e-01] [2.44674191e-02 7.90690027e-01 8.21267286e-01] [2.09309973e-01 2.33777392e-01 8.21267286e-01] [7.66222608e-01 9.75532581e-01 8.21267286e-01] [4.57356693e-01 3.57800752e-01 5.12066047e-01] [9.00444059e-01 5.42643307e-01 5.12066047e-01] [6.42199248e-01 9.95559410e-02 5.12066047e-01] [3.08865914e-01 8.75976640e-01 8.45399381e-01] [1.24023360e-01 4.32889274e-01 8.45399381e-01] [5.67110726e-01 6.91134086e-01 8.45399381e-01] [8.75976640e-01 3.08865914e-01 1.54600619e-01] [4.32889274e-01 1.24023360e-01 1.54600619e-01] [6.91134086e-01 5.67110726e-01 1.54600619e-01] [9.75532581e-01 2.09309973e-01 1.78732714e-01] [7.90690027e-01 7.66222608e-01 1.78732714e-01] [2.33777392e-01 2.44674191e-02 1.78732714e-01] [5.42643307e-01 6.42199248e-01 4.87933953e-01] [9.95559410e-02 4.57356693e-01 4.87933953e-01] [3.57800752e-01 9.00444059e-01 4.87933953e-01] [6.42199248e-01 5.42643307e-01 5.12066047e-01] [4.57356693e-01 9.95559410e-02 5.12066047e-01] [9.00444059e-01 3.57800752e-01 5.12066047e-01] [2.09309973e-01 9.75532581e-01 8.21267286e-01] [7.66222608e-01 7.90690027e-01 8.21267286e-01] [2.44674191e-02 2.33777392e-01 8.21267286e-01] [6.64148352e-01 1.49624834e-01 8.80513696e-02] [8.50375166e-01 5.14523518e-01 8.80513696e-02] [4.85476482e-01 3.35851648e-01 8.80513696e-02] [1.49624834e-01 6.64148352e-01 9.11948630e-01] [5.14523518e-01 8.50375166e-01 9.11948630e-01] [3.35851648e-01 4.85476482e-01 9.11948630e-01] [3.30815019e-01 4.82958167e-01 4.21384703e-01] [5.17041833e-01 8.47856852e-01 4.21384703e-01] [1.52143148e-01 6.69184981e-01 4.21384703e-01] [8.16291501e-01 9.97481686e-01 2.45281964e-01] [1.81190185e-01 1.83708499e-01 2.45281964e-01] [2.51831449e-03 8.18809815e-01 2.45281964e-01] [9.97481686e-01 8.16291501e-01 7.54718036e-01] [1.83708499e-01 1.81190185e-01 7.54718036e-01] [8.18809815e-01 2.51831449e-03 7.54718036e-01] [4.82958167e-01 3.30815019e-01 5.78615297e-01] [8.47856852e-01 5.17041833e-01 5.78615297e-01] [6.69184981e-01 1.52143148e-01 5.78615297e-01] [3.35851648e-01 8.50375166e-01 9.11948630e-01] [1.49624834e-01 4.85476482e-01 9.11948630e-01] [5.14523518e-01 6.64148352e-01 9.11948630e-01] [8.50375166e-01 3.35851648e-01 8.80513696e-02] [4.85476482e-01 1.49624834e-01 8.80513696e-02] [6.64148352e-01 5.14523518e-01 8.80513696e-02] [2.51831449e-03 1.83708499e-01 2.45281964e-01] [8.16291501e-01 8.18809815e-01 2.45281964e-01] [1.81190185e-01 9.97481686e-01 2.45281964e-01] [5.17041833e-01 6.69184981e-01 4.21384703e-01] [1.52143148e-01 4.82958167e-01 4.21384703e-01] [3.30815019e-01 8.47856852e-01 4.21384703e-01] [6.69184981e-01 5.17041833e-01 5.78615297e-01] [4.82958167e-01 1.52143148e-01 5.78615297e-01] [8.47856852e-01 3.30815019e-01 5.78615297e-01] [1.83708499e-01 2.51831449e-03 7.54718036e-01] [8.18809815e-01 8.16291501e-01 7.54718036e-01] [9.97481686e-01 1.81190185e-01 7.54718036e-01] [5.62306138e-01 6.28051977e-01 1.14450341e-01] [3.71948023e-01 9.34254161e-01 1.14450341e-01] [6.57458391e-02 4.37693862e-01 1.14450341e-01] [6.28051977e-01 5.62306138e-01 8.85549659e-01] [9.34254161e-01 3.71948023e-01 8.85549659e-01] [4.37693862e-01 6.57458391e-02 8.85549659e-01] [2.28972805e-01 9.61385311e-01 4.47783675e-01] [3.86146893e-02 2.67587494e-01 4.47783675e-01] [7.32412506e-01 7.71027195e-01 4.47783675e-01] [2.94718644e-01 8.95639472e-01 2.18882992e-01] [6.00920828e-01 7.05281356e-01 2.18882992e-01] [1.04360528e-01 3.99079172e-01 2.18882992e-01] [8.95639472e-01 2.94718644e-01 7.81117008e-01] [7.05281356e-01 6.00920828e-01 7.81117008e-01] [3.99079172e-01 1.04360528e-01 7.81117008e-01] [9.61385311e-01 2.28972805e-01 5.52216325e-01] [2.67587494e-01 3.86146893e-02 5.52216325e-01] [7.71027195e-01 7.32412506e-01 5.52216325e-01] [4.37693862e-01 3.71948023e-01 8.85549659e-01] [6.28051977e-01 6.57458391e-02 8.85549659e-01] [9.34254161e-01 5.62306138e-01 8.85549659e-01] [3.71948023e-01 4.37693862e-01 1.14450341e-01] [6.57458391e-02 6.28051977e-01 1.14450341e-01] [5.62306138e-01 9.34254161e-01 1.14450341e-01] [1.04360528e-01 7.05281356e-01 2.18882992e-01] [2.94718644e-01 3.99079172e-01 2.18882992e-01] [6.00920828e-01 8.95639472e-01 2.18882992e-01] [3.86146893e-02 7.71027195e-01 4.47783675e-01] [7.32412506e-01 9.61385311e-01 4.47783675e-01] [2.28972805e-01 2.67587494e-01 4.47783675e-01] [7.71027195e-01 3.86146893e-02 5.52216325e-01] [9.61385311e-01 7.32412506e-01 5.52216325e-01] [2.67587494e-01 2.28972805e-01 5.52216325e-01] [7.05281356e-01 1.04360528e-01 7.81117008e-01] [3.99079172e-01 2.94718644e-01 7.81117008e-01] [8.95639472e-01 6.00920828e-01 7.81117008e-01] [5.01132482e-01 8.34658567e-01 5.48735159e-02] [1.65341433e-01 6.66473914e-01 5.48735159e-02] [3.33526086e-01 4.98867518e-01 5.48735159e-02] [8.34658567e-01 5.01132482e-01 9.45126484e-01] [6.66473914e-01 1.65341433e-01 9.45126484e-01] [4.98867518e-01 3.33526086e-01 9.45126484e-01] [1.67799148e-01 1.67991900e-01 3.88206849e-01] [8.32008100e-01 9.99807248e-01 3.88206849e-01] [1.92752277e-04 8.32200852e-01 3.88206849e-01] [5.01325234e-01 8.34465815e-01 2.78459817e-01] [3.33140581e-01 4.98674766e-01 2.78459817e-01] [1.65534185e-01 6.66859419e-01 2.78459817e-01] [8.34465815e-01 5.01325234e-01 7.21540183e-01] [4.98674766e-01 3.33140581e-01 7.21540183e-01] [6.66859419e-01 1.65534185e-01 7.21540183e-01] [1.67991900e-01 1.67799148e-01 6.11793151e-01] [9.99807248e-01 8.32008100e-01 6.11793151e-01] [8.32200852e-01 1.92752277e-04 6.11793151e-01] [4.98867518e-01 1.65341433e-01 9.45126484e-01] [8.34658567e-01 3.33526086e-01 9.45126484e-01] [6.66473914e-01 5.01132482e-01 9.45126484e-01] [1.65341433e-01 4.98867518e-01 5.48735159e-02] [3.33526086e-01 8.34658567e-01 5.48735159e-02] [5.01132482e-01 6.66473914e-01 5.48735159e-02] [1.65534185e-01 4.98674766e-01 2.78459817e-01] [5.01325234e-01 6.66859419e-01 2.78459817e-01] [3.33140581e-01 8.34465815e-01 2.78459817e-01] [8.32008100e-01 8.32200852e-01 3.88206849e-01] [1.92752277e-04 1.67991900e-01 3.88206849e-01] [1.67799148e-01 9.99807248e-01 3.88206849e-01] [8.32200852e-01 8.32008100e-01 6.11793151e-01] [1.67991900e-01 1.92752277e-04 6.11793151e-01] [9.99807248e-01 1.67799148e-01 6.11793151e-01] [4.98674766e-01 1.65534185e-01 7.21540183e-01] [6.66859419e-01 5.01325234e-01 7.21540183e-01] [8.34465815e-01 3.33140581e-01 7.21540183e-01]] cellpar = Cell([[8.499986628984258, 1.144441351534649e-17, -1.0266655492784657e-31], [-4.249993314492129, 7.361204352528125, -2.053284228407187e-31], [-2.8342048960475653e-31, -8.181333593857494e-31, 22.65107148066776]]) forces = [[ 1.49997638e-09 -8.66011770e-10 -1.19397109e-09] [-2.26256046e-25 1.73202354e-09 -1.19397109e-09] [-1.49997638e-09 -8.66011770e-10 -1.19397109e-09] [-1.49997638e-09 8.66011770e-10 1.19397109e-09] [ 1.49997638e-09 8.66011770e-10 1.19397109e-09] [ 2.13331695e-25 -1.73202354e-09 1.19397109e-09] [ 1.49997638e-09 -8.66011770e-10 -1.19397109e-09] [-2.13331695e-25 1.73202354e-09 -1.19397109e-09] [-1.49997638e-09 -8.66011770e-10 -1.19397109e-09] [-1.49997638e-09 8.66011770e-10 1.19397109e-09] [ 1.49997638e-09 8.66011770e-10 1.19397109e-09] [-4.19978116e-25 -1.73202354e-09 1.19397109e-09] [ 1.49997638e-09 -8.66011770e-10 -1.19397109e-09] [ 6.38780952e-27 1.73202354e-09 -1.19397109e-09] [-1.49997638e-09 -8.66011770e-10 -1.19397109e-09] [-1.49997638e-09 8.66011770e-10 1.19397109e-09] [ 1.49997638e-09 8.66011770e-10 1.19397109e-09] [ 6.53654192e-27 -1.73202354e-09 1.19397109e-09] [ 6.74259460e-10 -3.89283881e-10 -7.54512946e-10] [ 1.33141789e-25 7.78567761e-10 -7.54512946e-10] [-6.74259460e-10 -3.89283881e-10 -7.54512946e-10] [-6.74259460e-10 3.89283881e-10 7.54512946e-10] [ 6.74259460e-10 3.89283881e-10 7.54512946e-10] [ 1.31814328e-25 -7.78567761e-10 7.54512946e-10] [ 6.74259460e-10 -3.89283881e-10 -7.54512946e-10] [-1.31814328e-25 7.78567761e-10 -7.54512946e-10] [-6.74259460e-10 -3.89283881e-10 -7.54512946e-10] [-6.74259460e-10 3.89283881e-10 7.54512946e-10] [ 6.74259460e-10 3.89283881e-10 7.54512946e-10] [ 2.19545762e-26 -7.78567761e-10 7.54512946e-10] [ 6.74259460e-10 -3.89283881e-10 -7.54512946e-10] [ 1.33141789e-25 7.78567761e-10 -7.54512946e-10] [-6.74259460e-10 -3.89283881e-10 -7.54512946e-10] [-6.74259460e-10 3.89283881e-10 7.54512946e-10] [ 6.74259460e-10 3.89283881e-10 7.54512946e-10] [-1.33141789e-25 -7.78567761e-10 7.54512946e-10] [-6.65093194e-10 -8.24698038e-10 -1.89961086e-09] [ 1.04675605e-09 -1.63638583e-10 -1.89961086e-09] [-3.81662854e-10 9.88336621e-10 -1.89961086e-09] [-3.81662854e-10 -9.88336621e-10 1.89961086e-09] [-6.65093194e-10 8.24698038e-10 1.89961086e-09] [ 1.04675605e-09 1.63638583e-10 1.89961086e-09] [-6.65093194e-10 -8.24698038e-10 -1.89961086e-09] [ 1.04675605e-09 -1.63638583e-10 -1.89961086e-09] [-3.81662854e-10 9.88336621e-10 -1.89961086e-09] [-3.81662854e-10 -9.88336621e-10 1.89961086e-09] [-6.65093194e-10 8.24698038e-10 1.89961086e-09] [ 1.04675605e-09 1.63638583e-10 1.89961086e-09] [-6.65093194e-10 -8.24698038e-10 -1.89961086e-09] [ 1.04675605e-09 -1.63638583e-10 -1.89961086e-09] [-3.81662854e-10 9.88336621e-10 -1.89961086e-09] [-3.81662854e-10 -9.88336621e-10 1.89961086e-09] [-6.65093194e-10 8.24698038e-10 1.89961086e-09] [ 1.04675605e-09 1.63638583e-10 1.89961086e-09] [ 6.65093194e-10 8.24698038e-10 1.89961086e-09] [-1.04675605e-09 1.63638583e-10 1.89961086e-09] [ 3.81662854e-10 -9.88336621e-10 1.89961086e-09] [ 3.81662854e-10 9.88336621e-10 -1.89961086e-09] [ 6.65093194e-10 -8.24698038e-10 -1.89961086e-09] [-1.04675605e-09 -1.63638583e-10 -1.89961086e-09] [ 6.65093194e-10 8.24698038e-10 1.89961086e-09] [-1.04675605e-09 1.63638583e-10 1.89961086e-09] [ 3.81662854e-10 -9.88336621e-10 1.89961086e-09] [ 3.81662854e-10 9.88336621e-10 -1.89961086e-09] [ 6.65093194e-10 -8.24698038e-10 -1.89961086e-09] [-1.04675605e-09 -1.63638583e-10 -1.89961086e-09] [ 6.65093194e-10 8.24698038e-10 1.89961086e-09] [-1.04675605e-09 1.63638583e-10 1.89961086e-09] [ 3.81662854e-10 -9.88336621e-10 1.89961086e-09] [ 3.81662854e-10 9.88336621e-10 -1.89961086e-09] [ 6.65093194e-10 -8.24698038e-10 -1.89961086e-09] [-1.04675605e-09 -1.63638583e-10 -1.89961086e-09] [ 1.74194571e-09 1.80398911e-10 8.75735675e-10] [-1.02720289e-09 1.41836978e-09 8.75735675e-10] [-7.14742815e-10 -1.59876869e-09 8.75735675e-10] [-7.14742815e-10 1.59876869e-09 -8.75735675e-10] [ 1.74194571e-09 -1.80398911e-10 -8.75735675e-10] [-1.02720289e-09 -1.41836978e-09 -8.75735675e-10] [ 1.74194571e-09 1.80398911e-10 8.75735675e-10] [-1.02720289e-09 1.41836978e-09 8.75735675e-10] [-7.14742815e-10 -1.59876869e-09 8.75735675e-10] [-7.14742815e-10 1.59876869e-09 -8.75735675e-10] [ 1.74194571e-09 -1.80398911e-10 -8.75735675e-10] [-1.02720289e-09 -1.41836978e-09 -8.75735675e-10] [ 1.74194571e-09 1.80398911e-10 8.75735675e-10] [-1.02720289e-09 1.41836978e-09 8.75735675e-10] [-7.14742815e-10 -1.59876869e-09 8.75735675e-10] [-7.14742815e-10 1.59876869e-09 -8.75735675e-10] [ 1.74194571e-09 -1.80398911e-10 -8.75735675e-10] [-1.02720289e-09 -1.41836978e-09 -8.75735675e-10] [-1.74194571e-09 -1.80398911e-10 -8.75735675e-10] [ 1.02720289e-09 -1.41836978e-09 -8.75735675e-10] [ 7.14742815e-10 1.59876869e-09 -8.75735675e-10] [ 7.14742815e-10 -1.59876869e-09 8.75735675e-10] [-1.74194571e-09 1.80398911e-10 8.75735675e-10] [ 1.02720289e-09 1.41836978e-09 8.75735675e-10] [-1.74194571e-09 -1.80398911e-10 -8.75735675e-10] [ 1.02720289e-09 -1.41836978e-09 -8.75735675e-10] [ 7.14742815e-10 1.59876869e-09 -8.75735675e-10] [ 7.14742815e-10 -1.59876869e-09 8.75735675e-10] [-1.74194571e-09 1.80398911e-10 8.75735675e-10] [ 1.02720289e-09 1.41836978e-09 8.75735675e-10] [-1.74194571e-09 -1.80398911e-10 -8.75735675e-10] [ 1.02720289e-09 -1.41836978e-09 -8.75735675e-10] [ 7.14742815e-10 1.59876869e-09 -8.75735675e-10] [ 7.14742815e-10 -1.59876869e-09 8.75735675e-10] [-1.74194571e-09 1.80398911e-10 8.75735675e-10] [ 1.02720289e-09 1.41836978e-09 8.75735675e-10] [ 1.56119070e-10 2.97405787e-11 -3.60449788e-10] [-1.03815632e-10 1.20332791e-10 -3.60449788e-10] [-5.23034383e-11 -1.50073370e-10 -3.60449788e-10] [-5.23034383e-11 1.50073370e-10 3.60449788e-10] [ 1.56119070e-10 -2.97405787e-11 3.60449788e-10] [-1.03815632e-10 -1.20332791e-10 3.60449788e-10] [ 1.56119070e-10 2.97405787e-11 -3.60449788e-10] [-1.03815632e-10 1.20332791e-10 -3.60449788e-10] [-5.23034383e-11 -1.50073370e-10 -3.60449788e-10] [-5.23034383e-11 1.50073370e-10 3.60449788e-10] [ 1.56119070e-10 -2.97405787e-11 3.60449788e-10] [-1.03815632e-10 -1.20332791e-10 3.60449788e-10] [ 1.56119070e-10 2.97405787e-11 -3.60449788e-10] [-1.03815632e-10 1.20332791e-10 -3.60449788e-10] [-5.23034383e-11 -1.50073370e-10 -3.60449788e-10] [-5.23034383e-11 1.50073370e-10 3.60449788e-10] [ 1.56119070e-10 -2.97405787e-11 3.60449788e-10] [-1.03815632e-10 -1.20332791e-10 3.60449788e-10] [-1.56119070e-10 -2.97405787e-11 3.60449788e-10] [ 1.03815632e-10 -1.20332791e-10 3.60449788e-10] [ 5.23034383e-11 1.50073370e-10 3.60449788e-10] [ 5.23034383e-11 -1.50073370e-10 -3.60449788e-10] [-1.56119070e-10 2.97405787e-11 -3.60449788e-10] [ 1.03815632e-10 1.20332791e-10 -3.60449788e-10] [-1.56119070e-10 -2.97405787e-11 3.60449788e-10] [ 1.03815632e-10 -1.20332791e-10 3.60449788e-10] [ 5.23034383e-11 1.50073370e-10 3.60449788e-10] [ 5.23034383e-11 -1.50073370e-10 -3.60449788e-10] [-1.56119070e-10 2.97405787e-11 -3.60449788e-10] [ 1.03815632e-10 1.20332791e-10 -3.60449788e-10] [-1.56119070e-10 -2.97405787e-11 3.60449788e-10] [ 1.03815632e-10 -1.20332791e-10 3.60449788e-10] [ 5.23034383e-11 1.50073370e-10 3.60449788e-10] [ 5.23034383e-11 -1.50073370e-10 -3.60449788e-10] [-1.56119070e-10 2.97405787e-11 -3.60449788e-10] [ 1.03815632e-10 1.20332791e-10 -3.60449788e-10] [-3.77238128e-09 1.02189175e-09 1.13028309e-09] [ 1.00120642e-09 -3.77792390e-09 1.13028309e-09] [ 2.77117486e-09 2.75603214e-09 1.13028309e-09] [ 2.77117486e-09 -2.75603214e-09 -1.13028309e-09] [-3.77238128e-09 -1.02189175e-09 -1.13028309e-09] [ 1.00120642e-09 3.77792390e-09 -1.13028309e-09] [-3.77238128e-09 1.02189175e-09 1.13028309e-09] [ 1.00120642e-09 -3.77792390e-09 1.13028309e-09] [ 2.77117486e-09 2.75603214e-09 1.13028309e-09] [ 2.77117486e-09 -2.75603214e-09 -1.13028309e-09] [-3.77238128e-09 -1.02189175e-09 -1.13028309e-09] [ 1.00120642e-09 3.77792390e-09 -1.13028309e-09] [-3.77238128e-09 1.02189175e-09 1.13028309e-09] [ 1.00120642e-09 -3.77792390e-09 1.13028309e-09] [ 2.77117486e-09 2.75603214e-09 1.13028309e-09] [ 2.77117486e-09 -2.75603214e-09 -1.13028309e-09] [-3.77238128e-09 -1.02189175e-09 -1.13028309e-09] [ 1.00120642e-09 3.77792390e-09 -1.13028309e-09] [ 3.77238128e-09 -1.02189175e-09 -1.13028309e-09] [-1.00120642e-09 3.77792390e-09 -1.13028309e-09] [-2.77117486e-09 -2.75603214e-09 -1.13028309e-09] [-2.77117486e-09 2.75603214e-09 1.13028309e-09] [ 3.77238128e-09 1.02189175e-09 1.13028309e-09] [-1.00120642e-09 -3.77792390e-09 1.13028309e-09] [ 3.77238128e-09 -1.02189175e-09 -1.13028309e-09] [-1.00120642e-09 3.77792390e-09 -1.13028309e-09] [-2.77117486e-09 -2.75603214e-09 -1.13028309e-09] [-2.77117486e-09 2.75603214e-09 1.13028309e-09] [ 3.77238128e-09 1.02189175e-09 1.13028309e-09] [-1.00120642e-09 -3.77792390e-09 1.13028309e-09] [ 3.77238128e-09 -1.02189175e-09 -1.13028309e-09] [-1.00120642e-09 3.77792390e-09 -1.13028309e-09] [-2.77117486e-09 -2.75603214e-09 -1.13028309e-09] [-2.77117486e-09 2.75603214e-09 1.13028309e-09] [ 3.77238128e-09 1.02189175e-09 1.13028309e-09] [-1.00120642e-09 -3.77792390e-09 1.13028309e-09]] stress = [5.18212102e-11 5.18212102e-11 7.34735569e-11 3.36434307e-32 5.82721311e-32 1.60695331e-26] energy per atom = -7.795814368431509 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0