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 16:05:59 -1106.954547 1.6568 BFGS: 1 16:06:00 -1109.131272 0.8461 BFGS: 2 16:06:02 -1110.549996 0.7573 BFGS: 3 16:06:03 -1111.157822 0.7457 BFGS: 4 16:06:04 -1112.159467 0.7757 BFGS: 5 16:06:06 -1112.953689 0.5924 BFGS: 6 16:06:07 -1113.529247 0.4810 BFGS: 7 16:06:08 -1113.818666 0.3967 BFGS: 8 16:06:10 -1114.013537 0.4016 BFGS: 9 16:06:11 -1114.242491 0.3331 BFGS: 10 16:06:12 -1114.407910 0.2691 BFGS: 11 16:06:14 -1114.570028 0.2631 BFGS: 12 16:06:15 -1114.768262 0.4816 BFGS: 13 16:06:16 -1114.985169 0.6410 BFGS: 14 16:06:17 -1115.218757 0.7603 BFGS: 15 16:06:18 -1115.463949 0.8638 BFGS: 16 16:06:19 -1115.717596 0.9587 BFGS: 17 16:06:19 -1115.980054 1.0360 BFGS: 18 16:06:20 -1116.256411 1.0725 BFGS: 19 16:06:21 -1116.557452 1.0284 BFGS: 20 16:06:22 -1116.895442 0.8403 BFGS: 21 16:06:23 -1117.254228 0.4311 BFGS: 22 16:06:24 -1117.582381 1.4517 BFGS: 23 16:06:25 -1118.659683 9.5059 BFGS: 24 16:06:26 -1121.568402 20.1874 BFGS: 25 16:06:27 -1121.812572 16.7750 BFGS: 26 16:06:28 -1122.613993 19.5191 BFGS: 27 16:06:29 -1122.886696 19.1455 BFGS: 28 16:06:30 -1123.564154 18.0556 BFGS: 29 16:06:31 -1124.045553 17.1807 BFGS: 30 16:06:32 -1124.470260 16.4101 BFGS: 31 16:06:32 -1125.160085 15.6783 BFGS: 32 16:06:34 -1133.369033 14.9365 BFGS: 33 16:06:35 -1145.691141 14.7810 BFGS: 34 16:06:36 -1148.784003 13.6959 BFGS: 35 16:06:36 -1150.535887 13.1661 BFGS: 36 16:06:37 -1151.767911 12.6919 BFGS: 37 16:06:38 -1152.870657 12.1469 BFGS: 38 16:06:39 -1153.937874 11.6249 BFGS: 39 16:06:39 -1154.993611 11.1181 BFGS: 40 16:06:40 -1156.044990 10.6228 BFGS: 41 16:06:41 -1157.093616 10.1382 BFGS: 42 16:06:42 -1158.138988 9.6647 BFGS: 43 16:06:43 -1159.179680 9.2031 BFGS: 44 16:06:44 -1160.213798 8.7541 BFGS: 45 16:06:45 -1161.239156 8.3184 BFGS: 46 16:06:46 -1162.253341 7.8966 BFGS: 47 16:06:47 -1163.253727 7.4889 BFGS: 48 16:06:48 -1164.237468 7.0957 BFGS: 49 16:06:48 -1165.201479 6.7170 BFGS: 50 16:06:49 -1166.142430 6.3527 BFGS: 51 16:06:50 -1167.056744 6.0028 BFGS: 52 16:06:50 -1167.940604 5.6669 BFGS: 53 16:06:51 -1168.789988 5.3448 BFGS: 54 16:06:52 -1169.600709 5.0360 BFGS: 55 16:06:52 -1170.368488 4.7402 BFGS: 56 16:06:53 -1171.089044 4.4568 BFGS: 57 16:06:54 -1171.758213 4.1853 BFGS: 58 16:06:55 -1172.372093 3.9254 BFGS: 59 16:06:56 -1172.927226 3.6766 BFGS: 60 16:06:56 -1173.420826 3.4389 BFGS: 61 16:06:56 -1173.851065 3.2122 BFGS: 62 16:06:57 -1174.217455 2.9970 BFGS: 63 16:06:58 -1174.521373 2.7942 BFGS: 64 16:06:58 -1174.766829 2.6055 BFGS: 65 16:06:59 -1174.961664 2.4341 BFGS: 66 16:06:59 -1175.119360 2.2851 BFGS: 67 16:07:00 -1175.261015 2.1682 BFGS: 68 16:07:00 -1175.398646 2.1108 BFGS: 69 16:07:01 -1175.559850 2.1107 BFGS: 70 16:07:01 -1175.729779 2.1636 BFGS: 71 16:07:02 -1175.883203 2.2252 BFGS: 72 16:07:02 -1175.994503 2.2441 BFGS: 73 16:07:03 -1176.083792 2.2294 BFGS: 74 16:07:03 -1176.161417 2.1958 BFGS: 75 16:07:04 -1176.231903 2.1525 BFGS: 76 16:07:05 -1176.297464 2.1051 BFGS: 77 16:07:05 -1176.359325 2.0564 BFGS: 78 16:07:06 -1176.418202 2.0083 BFGS: 79 16:07:06 -1176.474510 1.9616 BFGS: 80 16:07:07 -1176.528471 1.9170 BFGS: 81 16:07:08 -1176.580179 1.8746 BFGS: 82 16:07:08 -1176.629654 1.8345 BFGS: 83 16:07:09 -1176.676884 1.7969 BFGS: 84 16:07:09 -1176.721848 1.7617 BFGS: 85 16:07:10 -1176.764546 1.7290 BFGS: 86 16:07:10 -1176.805010 1.6987 BFGS: 87 16:07:11 -1176.843320 1.6708 BFGS: 88 16:07:12 -1176.879602 1.6453 BFGS: 89 16:07:12 -1176.914033 1.6222 BFGS: 90 16:07:13 -1176.946825 1.6014 BFGS: 91 16:07:13 -1176.978219 1.5830 BFGS: 92 16:07:14 -1177.008470 1.5668 BFGS: 93 16:07:14 -1177.037830 1.5529 BFGS: 94 16:07:15 -1177.066537 1.5411 BFGS: 95 16:07:16 -1177.094805 1.5314 BFGS: 96 16:07:16 -1177.122816 1.5237 BFGS: 97 16:07:17 -1177.150721 1.5179 BFGS: 98 16:07:18 -1177.178639 1.5139 BFGS: 99 16:07:18 -1177.206661 1.5115 BFGS: 100 16:07:19 -1177.234852 1.5106 BFGS: 101 16:07:20 -1177.265079 1.5110 BFGS: 102 16:07:20 -1177.293392 1.5178 BFGS: 103 16:07:21 -1177.322568 1.5254 BFGS: 104 16:07:22 -1177.355132 1.5315 BFGS: 105 16:07:23 -1177.394997 1.5359 BFGS: 106 16:07:23 -1177.428683 1.5422 BFGS: 107 16:07:24 -1177.462954 1.5477 BFGS: 108 16:07:25 -1177.497139 1.5530 BFGS: 109 16:07:25 -1177.531466 1.5580 BFGS: 110 16:07:26 -1177.565976 1.5627 BFGS: 111 16:07:27 -1177.600697 1.5671 BFGS: 112 16:07:28 -1177.635639 1.5713 BFGS: 113 16:07:29 -1177.670804 1.5753 BFGS: 114 16:07:29 -1177.706188 1.5790 BFGS: 115 16:07:30 -1177.741786 1.5825 BFGS: 116 16:07:31 -1177.777587 1.5858 BFGS: 117 16:07:31 -1177.813583 1.5890 BFGS: 118 16:07:32 -1177.849761 1.5919 BFGS: 119 16:07:32 -1177.886112 1.5947 BFGS: 120 16:07:33 -1177.922624 1.5973 BFGS: 121 16:07:33 -1177.959286 1.5998 BFGS: 122 16:07:34 -1177.996087 1.6021 BFGS: 123 16:07:35 -1178.033016 1.6043 BFGS: 124 16:07:35 -1178.070062 1.6063 BFGS: 125 16:07:36 -1178.107217 1.6083 BFGS: 126 16:07:37 -1178.144470 1.6101 BFGS: 127 16:07:37 -1178.181813 1.6117 BFGS: 128 16:07:38 -1178.219236 1.6133 BFGS: 129 16:07:39 -1178.256732 1.6148 BFGS: 130 16:07:39 -1178.294293 1.6162 BFGS: 131 16:07:39 -1178.331911 1.6174 BFGS: 132 16:07:40 -1178.369580 1.6186 BFGS: 133 16:07:41 -1178.407294 1.6197 BFGS: 134 16:07:42 -1178.445046 1.6208 BFGS: 135 16:07:42 -1178.482831 1.6217 BFGS: 136 16:07:43 -1178.520643 1.6225 BFGS: 137 16:07:43 -1178.558478 1.6233 BFGS: 138 16:07:44 -1178.596331 1.6240 BFGS: 139 16:07:44 -1178.634198 1.6247 BFGS: 140 16:07:45 -1178.672076 1.6252 BFGS: 141 16:07:46 -1178.709960 1.6257 BFGS: 142 16:07:46 -1178.747847 1.6262 BFGS: 143 16:07:47 -1178.785735 1.6266 BFGS: 144 16:07:48 -1178.823621 1.6269 BFGS: 145 16:07:49 -1178.861501 1.6271 BFGS: 146 16:07:49 -1178.899375 1.6273 BFGS: 147 16:07:50 -1178.937240 1.6275 BFGS: 148 16:07:50 -1178.975094 1.6276 BFGS: 149 16:07:51 -1179.012936 1.6276 BFGS: 150 16:07:52 -1179.050764 1.6276 BFGS: 151 16:07:54 -1179.088578 1.6275 BFGS: 152 16:07:54 -1179.126376 1.6274 BFGS: 153 16:07:56 -1179.164158 1.6272 BFGS: 154 16:07:56 -1179.201924 1.6270 BFGS: 155 16:07:57 -1179.239673 1.6267 BFGS: 156 16:07:58 -1179.277405 1.6264 BFGS: 157 16:07:58 -1179.315121 1.6260 BFGS: 158 16:07:59 -1179.352820 1.6256 BFGS: 159 16:08:00 -1179.390505 1.6251 BFGS: 160 16:08:01 -1179.428175 1.6246 BFGS: 161 16:08:02 -1179.465833 1.6240 BFGS: 162 16:08:03 -1179.503481 1.6234 BFGS: 163 16:08:04 -1179.541120 1.6227 BFGS: 164 16:08:04 -1179.578754 1.6219 BFGS: 165 16:08:05 -1179.616385 1.6211 BFGS: 166 16:08:06 -1179.654019 1.6203 BFGS: 167 16:08:07 -1179.691659 1.6194 BFGS: 168 16:08:07 -1179.729313 1.6184 BFGS: 169 16:08:08 -1179.766986 1.6174 BFGS: 170 16:08:09 -1179.804688 1.6162 BFGS: 171 16:08:09 -1179.842429 1.6151 BFGS: 172 16:08:10 -1179.880223 1.6138 BFGS: 173 16:08:11 -1179.918084 1.6125 BFGS: 174 16:08:12 -1179.956034 1.6111 BFGS: 175 16:08:13 -1179.994098 1.6095 BFGS: 176 16:08:14 -1180.032312 1.6079 BFGS: 177 16:08:14 -1180.070721 1.6062 BFGS: 178 16:08:16 -1180.109391 1.6042 BFGS: 179 16:08:16 -1180.148417 1.6022 BFGS: 180 16:08:17 -1180.187954 1.5998 BFGS: 181 16:08:18 -1180.228266 1.5972 BFGS: 182 16:08:19 -1180.269900 1.5941 BFGS: 183 16:08:20 -1180.314357 1.5900 BFGS: 184 16:08:21 -1180.370977 1.5822 BFGS: 185 16:08:21 -1180.422139 1.5764 BFGS: 186 16:08:22 -1180.581280 1.7822 BFGS: 187 16:08:22 -1181.450199 3.9728 BFGS: 188 16:08:23 -1182.248912 4.8776 BFGS: 189 16:08:23 -1182.899394 5.3780 BFGS: 190 16:08:24 -1183.376175 5.6673 BFGS: 191 16:08:25 -1183.805198 5.8897 BFGS: 192 16:08:25 -1184.226099 6.0754 BFGS: 193 16:08:26 -1184.648396 6.2306 BFGS: 194 16:08:26 -1185.074029 6.3574 BFGS: 195 16:08:27 -1185.502912 6.4570 BFGS: 196 16:08:27 -1185.934379 6.5310 BFGS: 197 16:08:28 -1186.367672 6.5809 BFGS: 198 16:08:29 -1186.802123 6.6086 BFGS: 199 16:08:29 -1187.237228 6.6156 BFGS: 200 16:08:30 -1187.672662 6.6038 BFGS: 201 16:08:31 -1188.108271 6.5746 BFGS: 202 16:08:32 -1188.544051 6.5295 BFGS: 203 16:08:33 -1188.980125 6.4699 BFGS: 204 16:08:33 -1189.416721 6.3972 BFGS: 205 16:08:34 -1189.854154 6.3124 BFGS: 206 16:08:35 -1190.292802 6.2166 BFGS: 207 16:08:35 -1190.733101 6.1109 BFGS: 208 16:08:36 -1191.175527 5.9962 BFGS: 209 16:08:36 -1191.620587 5.8735 BFGS: 210 16:08:37 -1192.068813 5.7437 BFGS: 211 16:08:38 -1192.520753 5.6075 BFGS: 212 16:08:38 -1192.976965 5.4660 BFGS: 213 16:08:39 -1193.438011 5.3200 BFGS: 214 16:08:39 -1193.904452 5.1704 BFGS: 215 16:08:40 -1194.376841 5.0183 BFGS: 216 16:08:40 -1194.855714 4.8645 BFGS: 217 16:08:41 -1195.341588 4.7101 BFGS: 218 16:08:41 -1195.834948 4.5563 BFGS: 219 16:08:42 -1196.336242 4.4044 BFGS: 220 16:08:42 -1196.845866 4.2555 BFGS: 221 16:08:43 -1197.364160 4.1111 BFGS: 222 16:08:43 -1197.891391 3.9726 BFGS: 223 16:08:43 -1198.427742 3.8416 BFGS: 224 16:08:44 -1198.973296 3.7197 BFGS: 225 16:08:44 -1199.527958 3.6088 BFGS: 226 16:08:45 -1200.091483 3.5107 BFGS: 227 16:08:45 -1200.663443 3.4270 BFGS: 228 16:08:45 -1201.243217 3.3595 BFGS: 229 16:08:45 -1201.829980 3.3093 BFGS: 230 16:08:46 -1202.422697 3.2774 BFGS: 231 16:08:46 -1203.020127 3.2639 BFGS: 232 16:08:47 -1203.620728 3.2676 BFGS: 233 16:08:47 -1204.275105 3.2911 BFGS: 234 16:08:48 -1205.021467 3.3302 BFGS: 235 16:08:49 -1205.887410 3.3780 BFGS: 236 16:08:49 -1206.865795 3.4244 BFGS: 237 16:08:50 -1207.939224 3.4681 BFGS: 238 16:08:51 -1209.090491 3.5074 BFGS: 239 16:08:51 -1210.299700 3.5407 BFGS: 240 16:08:52 -1211.543112 3.5661 BFGS: 241 16:08:53 -1212.793076 3.5824 BFGS: 242 16:08:53 -1214.014913 3.5888 BFGS: 243 16:08:54 -1215.208052 3.5866 BFGS: 244 16:08:54 -1216.373921 3.5744 BFGS: 245 16:08:55 -1217.512984 3.5518 BFGS: 246 16:08:55 -1218.624772 3.5188 BFGS: 247 16:08:56 -1219.898707 6.5020 BFGS: 248 16:08:56 -1221.879052 9.5034 BFGS: 249 16:08:57 -1223.673360 13.0350 BFGS: 250 16:08:57 -1229.943214 21.9686 BFGS: 251 16:08:58 -1238.604707 26.9063 BFGS: 252 16:08:58 -1248.552060 28.6692 BFGS: 253 16:08:59 -1260.167680 26.4879 BFGS: 254 16:08:59 -1273.180543 19.6304 BFGS: 255 16:08:59 -1283.652905 11.2507 BFGS: 256 16:09:00 -1290.294356 5.5174 BFGS: 257 16:09:00 -1294.490239 2.9486 BFGS: 258 16:09:01 -1297.580036 2.0973 BFGS: 259 16:09:01 -1299.585583 1.8583 BFGS: 260 16:09:02 -1300.510864 2.0245 BFGS: 261 16:09:02 -1300.780381 2.1762 BFGS: 262 16:09:03 -1300.915714 2.2892 BFGS: 263 16:09:03 -1304.061159 7.9431 BFGS: 264 16:09:03 -1314.750925 3.3097 BFGS: 265 16:09:04 -1316.522515 1.6002 BFGS: 266 16:09:04 -1317.174472 1.6354 BFGS: 267 16:09:05 -1317.992855 1.8573 BFGS: 268 16:09:05 -1318.426732 1.9770 BFGS: 269 16:09:05 -1319.266533 2.0323 BFGS: 270 16:09:06 -1320.360049 1.9355 BFGS: 271 16:09:06 -1321.653764 1.8791 BFGS: 272 16:09:07 -1323.185348 2.2531 BFGS: 273 16:09:07 -1324.942930 2.5187 BFGS: 274 16:09:07 -1326.876578 2.6628 BFGS: 275 16:09:08 -1328.827370 2.7017 BFGS: 276 16:09:08 -1330.788574 2.6357 BFGS: 277 16:09:08 -1332.689097 2.4025 BFGS: 278 16:09:09 -1333.707574 2.1778 BFGS: 279 16:09:09 -1334.932110 1.7051 BFGS: 280 16:09:09 -1335.415405 1.4756 BFGS: 281 16:09:10 -1335.620108 1.5978 BFGS: 282 16:09:10 -1335.783635 1.7881 BFGS: 283 16:09:10 -1335.866953 1.8811 BFGS: 284 16:09:11 -1335.987829 1.9542 BFGS: 285 16:09:11 -1336.597722 2.9692 BFGS: 286 16:09:12 -1339.282739 7.0071 BFGS: 287 16:09:12 -1340.489167 8.1285 BFGS: 288 16:09:13 -1342.235550 9.4742 BFGS: 289 16:09:13 -1344.846063 11.1233 BFGS: 290 16:09:14 -1348.064919 12.6454 BFGS: 291 16:09:14 -1351.711257 13.7610 BFGS: 292 16:09:14 -1355.720228 14.7434 BFGS: 293 16:09:15 -1360.039287 15.3782 BFGS: 294 16:09:15 -1364.720964 14.7745 BFGS: 295 16:09:16 -1370.110246 12.5421 BFGS: 296 16:09:16 -1376.877065 7.4623 BFGS: 297 16:09:17 -1380.950654 5.2700 BFGS: 298 16:09:17 -1385.422970 4.0690 BFGS: 299 16:09:17 -1387.804910 3.4395 BFGS: 300 16:09:18 -1389.463643 3.3485 BFGS: 301 16:09:18 -1390.667288 3.2406 BFGS: 302 16:09:19 -1391.595446 3.1114 BFGS: 303 16:09:19 -1392.246831 2.9935 BFGS: 304 16:09:20 -1393.041406 2.8581 BFGS: 305 16:09:20 -1393.977015 2.8231 BFGS: 306 16:09:21 -1394.500954 3.3395 BFGS: 307 16:09:21 -1394.775947 3.4407 BFGS: 308 16:09:21 -1394.923020 3.3747 BFGS: 309 16:09:22 -1394.961207 3.4084 BFGS: 310 16:09:22 -1395.014236 3.4610 BFGS: 311 16:09:23 -1395.071652 3.5410 BFGS: 312 16:09:23 -1395.150210 3.6372 BFGS: 313 16:09:24 -1395.232019 3.6983 BFGS: 314 16:09:24 -1395.313216 3.6830 BFGS: 315 16:09:25 -1395.379262 3.5927 BFGS: 316 16:09:25 -1395.425416 3.4702 BFGS: 317 16:09:26 -1395.456392 3.3662 BFGS: 318 16:09:26 -1395.478419 3.2969 BFGS: 319 16:09:27 -1395.499790 3.2692 BFGS: 320 16:09:27 -1395.529210 3.2759 BFGS: 321 16:09:28 -1395.569725 3.3122 BFGS: 322 16:09:28 -1395.630719 3.3815 BFGS: 323 16:09:28 -1395.717759 3.4867 BFGS: 324 16:09:29 -1395.825982 3.6188 BFGS: 325 16:09:29 -1395.932282 3.7279 BFGS: 326 16:09:30 -1396.071084 3.8011 BFGS: 327 16:09:30 -1396.224685 3.8143 BFGS: 328 16:09:31 -1396.388230 3.7907 BFGS: 329 16:09:31 -1396.551179 3.7436 BFGS: 330 16:09:32 -1396.707175 3.6888 BFGS: 331 16:09:32 -1396.849329 3.6344 BFGS: 332 16:09:32 -1396.982332 3.5846 BFGS: 333 16:09:32 -1397.117006 3.5347 BFGS: 334 16:09:33 -1397.260152 3.4829 BFGS: 335 16:09:33 -1397.413581 3.4287 BFGS: 336 16:09:33 -1397.576699 3.3721 BFGS: 337 16:09:34 -1397.748218 3.3130 BFGS: 338 16:09:34 -1397.926816 3.2515 BFGS: 339 16:09:34 -1398.111309 3.1875 BFGS: 340 16:09:34 -1398.300661 3.1212 BFGS: 341 16:09:35 -1398.493952 3.0525 BFGS: 342 16:09:35 -1398.690349 2.9816 BFGS: 343 16:09:36 -1398.889078 2.9084 BFGS: 344 16:09:36 -1399.089412 2.8331 BFGS: 345 16:09:37 -1399.290657 2.7557 BFGS: 346 16:09:37 -1399.492149 2.6763 BFGS: 347 16:09:37 -1399.693249 2.5949 BFGS: 348 16:09:38 -1399.893342 2.5117 BFGS: 349 16:09:39 -1400.091837 2.4265 BFGS: 350 16:09:39 -1400.288164 2.3397 BFGS: 351 16:09:40 -1400.481776 2.2511 BFGS: 352 16:09:40 -1400.672145 2.1610 BFGS: 353 16:09:41 -1400.858759 2.0692 BFGS: 354 16:09:41 -1401.041120 1.9759 BFGS: 355 16:09:42 -1401.218742 1.8812 BFGS: 356 16:09:42 -1401.391158 1.7852 BFGS: 357 16:09:43 -1401.557911 1.6880 BFGS: 358 16:09:43 -1401.718558 1.5896 BFGS: 359 16:09:44 -1401.872668 1.4903 BFGS: 360 16:09:44 -1402.019820 1.3902 BFGS: 361 16:09:45 -1402.159608 1.2895 BFGS: 362 16:09:45 -1402.291634 1.1885 BFGS: 363 16:09:46 -1402.415513 1.0872 BFGS: 364 16:09:46 -1402.530873 0.9862 BFGS: 365 16:09:47 -1402.637356 0.8855 BFGS: 366 16:09:47 -1402.734622 0.7856 BFGS: 367 16:09:47 -1402.822350 0.6868 BFGS: 368 16:09:48 -1402.900236 0.5894 BFGS: 369 16:09:48 -1402.967817 0.4936 BFGS: 370 16:09:49 -1403.024166 0.3938 BFGS: 371 16:09:49 -1403.067970 0.2904 BFGS: 372 16:09:50 -1403.097664 0.1720 BFGS: 373 16:09:50 -1403.111454 0.0890 BFGS: 374 16:09:51 -1403.112285 0.0932 BFGS: 375 16:09:51 -1403.115164 0.0905 BFGS: 376 16:09:51 -1403.116430 0.0895 BFGS: 377 16:09:52 -1403.117226 0.0902 BFGS: 378 16:09:52 -1403.117382 0.0905 BFGS: 379 16:09:53 -1403.117458 0.0908 BFGS: 380 16:09:53 -1403.117491 0.0905 BFGS: 381 16:09:53 -1403.117511 0.0902 BFGS: 382 16:09:54 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-1403.235736 0.0252 BFGS: 691 16:11:19 -1403.235918 0.0250 BFGS: 692 16:11:19 -1403.236098 0.0248 BFGS: 693 16:11:19 -1403.236277 0.0246 BFGS: 694 16:11:19 -1403.236454 0.0243 BFGS: 695 16:11:19 -1403.236629 0.0241 BFGS: 696 16:11:20 -1403.236803 0.0239 BFGS: 697 16:11:20 -1403.236976 0.0237 BFGS: 698 16:11:20 -1403.237147 0.0235 BFGS: 699 16:11:20 -1403.237317 0.0233 BFGS: 700 16:11:20 -1403.237485 0.0231 BFGS: 701 16:11:20 -1403.237651 0.0229 BFGS: 702 16:11:20 -1403.237816 0.0226 BFGS: 703 16:11:20 -1403.237979 0.0224 BFGS: 704 16:11:21 -1403.238141 0.0222 BFGS: 705 16:11:21 -1403.238301 0.0220 BFGS: 706 16:11:21 -1403.238460 0.0218 BFGS: 707 16:11:21 -1403.238618 0.0216 BFGS: 708 16:11:21 -1403.238773 0.0214 BFGS: 709 16:11:21 -1403.238927 0.0212 BFGS: 710 16:11:21 -1403.239080 0.0210 BFGS: 711 16:11:22 -1403.239231 0.0207 BFGS: 712 16:11:22 -1403.239381 0.0205 BFGS: 713 16:11:23 -1403.239529 0.0203 BFGS: 714 16:11:23 -1403.239676 0.0201 BFGS: 715 16:11:23 -1403.239821 0.0199 BFGS: 716 16:11:24 -1403.239964 0.0197 BFGS: 717 16:11:25 -1403.240106 0.0195 BFGS: 718 16:11:25 -1403.240246 0.0193 BFGS: 719 16:11:26 -1403.240385 0.0190 BFGS: 720 16:11:26 -1403.240523 0.0188 BFGS: 721 16:11:26 -1403.240658 0.0186 BFGS: 722 16:11:27 -1403.240793 0.0184 BFGS: 723 16:11:27 -1403.240925 0.0182 BFGS: 724 16:11:27 -1403.241057 0.0180 BFGS: 725 16:11:27 -1403.241186 0.0178 BFGS: 726 16:11:27 -1403.241314 0.0176 BFGS: 727 16:11:27 -1403.241441 0.0173 BFGS: 728 16:11:28 -1403.241566 0.0171 BFGS: 729 16:11:28 -1403.241690 0.0169 BFGS: 730 16:11:28 -1403.241812 0.0167 BFGS: 731 16:11:28 -1403.241932 0.0165 BFGS: 732 16:11:28 -1403.242051 0.0163 BFGS: 733 16:11:28 -1403.242168 0.0161 BFGS: 734 16:11:28 -1403.242284 0.0159 BFGS: 735 16:11:29 -1403.242398 0.0157 BFGS: 736 16:11:29 -1403.242511 0.0154 BFGS: 737 16:11:29 -1403.242622 0.0152 BFGS: 738 16:11:29 -1403.242732 0.0150 BFGS: 739 16:11:29 -1403.242840 0.0148 BFGS: 740 16:11:29 -1403.242947 0.0146 BFGS: 741 16:11:29 -1403.243052 0.0144 BFGS: 742 16:11:30 -1403.243155 0.0142 BFGS: 743 16:11:30 -1403.243257 0.0140 BFGS: 744 16:11:30 -1403.243358 0.0137 BFGS: 745 16:11:30 -1403.243457 0.0135 BFGS: 746 16:11:30 -1403.243554 0.0133 BFGS: 747 16:11:30 -1403.243650 0.0131 BFGS: 748 16:11:30 -1403.243744 0.0129 BFGS: 749 16:11:30 -1403.243837 0.0127 BFGS: 750 16:11:31 -1403.243928 0.0125 BFGS: 751 16:11:31 -1403.244018 0.0123 BFGS: 752 16:11:31 -1403.244106 0.0120 BFGS: 753 16:11:31 -1403.244192 0.0118 BFGS: 754 16:11:31 -1403.244277 0.0116 BFGS: 755 16:11:31 -1403.244361 0.0114 BFGS: 756 16:11:32 -1403.244443 0.0112 BFGS: 757 16:11:32 -1403.244523 0.0110 BFGS: 758 16:11:32 -1403.244602 0.0108 BFGS: 759 16:11:32 -1403.244679 0.0106 BFGS: 760 16:11:32 -1403.244755 0.0104 BFGS: 761 16:11:32 -1403.244829 0.0101 BFGS: 762 16:11:32 -1403.244902 0.0099 BFGS: 763 16:11:32 -1403.244973 0.0097 BFGS: 764 16:11:33 -1403.245043 0.0095 BFGS: 765 16:11:33 -1403.245111 0.0093 BFGS: 766 16:11:33 -1403.245177 0.0091 BFGS: 767 16:11:33 -1403.245242 0.0089 BFGS: 768 16:11:33 -1403.245306 0.0087 BFGS: 769 16:11:33 -1403.245368 0.0084 BFGS: 770 16:11:33 -1403.245428 0.0082 BFGS: 771 16:11:33 -1403.245487 0.0080 BFGS: 772 16:11:33 -1403.245544 0.0078 BFGS: 773 16:11:34 -1403.245600 0.0076 BFGS: 774 16:11:34 -1403.245654 0.0074 BFGS: 775 16:11:34 -1403.245707 0.0072 BFGS: 776 16:11:34 -1403.245758 0.0070 BFGS: 777 16:11:34 -1403.245807 0.0068 BFGS: 778 16:11:34 -1403.245856 0.0065 BFGS: 779 16:11:34 -1403.245902 0.0063 BFGS: 780 16:11:35 -1403.245947 0.0061 BFGS: 781 16:11:35 -1403.245990 0.0059 BFGS: 782 16:11:35 -1403.246032 0.0057 BFGS: 783 16:11:35 -1403.246073 0.0055 BFGS: 784 16:11:35 -1403.246112 0.0053 BFGS: 785 16:11:35 -1403.246149 0.0051 BFGS: 786 16:11:35 -1403.246185 0.0049 BFGS: 787 16:11:35 -1403.246219 0.0046 BFGS: 788 16:11:35 -1403.246251 0.0044 BFGS: 789 16:11:36 -1403.246283 0.0042 BFGS: 790 16:11:36 -1403.246312 0.0040 BFGS: 791 16:11:36 -1403.246340 0.0038 BFGS: 792 16:11:36 -1403.246367 0.0036 BFGS: 793 16:11:36 -1403.246392 0.0034 BFGS: 794 16:11:36 -1403.246415 0.0032 BFGS: 795 16:11:36 -1403.246437 0.0030 BFGS: 796 16:11:36 -1403.246458 0.0027 BFGS: 797 16:11:37 -1403.246477 0.0025 BFGS: 798 16:11:37 -1403.246494 0.0023 BFGS: 799 16:11:37 -1403.246510 0.0021 BFGS: 800 16:11:37 -1403.246524 0.0019 BFGS: 801 16:11:37 -1403.246537 0.0017 BFGS: 802 16:11:37 -1403.246548 0.0015 BFGS: 803 16:11:38 -1403.246558 0.0013 BFGS: 804 16:11:38 -1403.246566 0.0011 BFGS: 805 16:11:38 -1403.246573 0.0008 BFGS: 806 16:11:38 -1403.246579 0.0007 BFGS: 807 16:11:38 -1403.246582 0.0007 BFGS: 808 16:11:38 -1403.246585 0.0006 BFGS: 809 16:11:38 -1403.246585 0.0006 BFGS: 810 16:11:39 -1403.246586 0.0005 BFGS: 811 16:11:39 -1403.246586 0.0002 BFGS: 812 16:11:39 -1403.246586 0.0000 BFGS: 813 16:11:39 -1403.246586 0.0000 BFGS: 814 16:11:39 -1403.246586 0.0000 BFGS: 815 16:11:39 -1403.246586 0.0000 BFGS: 816 16:11:39 -1403.246586 0.0000 BFGS: 817 16:11:40 -1403.246586 0.0000 BFGS: 818 16:11:40 -1403.246586 0.0000 BFGS: 819 16:11:40 -1403.246586 0.0000 BFGS: 820 16:11:40 -1403.246586 0.0000 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