element(s): ['C'] AFLOW prototype label: A_oI120_71_lmn6o Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'x2', 'z2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.9765', '0.53839131', '0.53253026', '0.087794084', '0.41181715', '0.79695569', '0.077206239', '0.95291847', '0.41287669', '0.84820465', '0.25285259', '0.080318454', '0.91460436', '0.33504004', '0.12991053', '0.82302819', '0.12822295', '0.15791096', '0.95658327', '0.28466999', '0.25169645', '0.86554334', '0.080688437', '0.28688349', '0.93091231', '0.15926312', '0.33373657'] model name: Sim_LAMMPS_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0.58818285 0.08779408] [0.79695569 0.92279376 0. ] [0.95291847 0. 0.41287669] [0.34820465 0.41968155 0.75285259] [0.41460436 0.37008947 0.83504004] [0.32302819 0.34208904 0.62822295] [0.45658327 0.24830355 0.78466999] [0.36554334 0.21311651 0.58068844] [0.43091231 0.16626343 0.65926312]] spacegroup = 71 cell = [[16.9765, 0, 0], [0, 9.0405, 0], [0, 0, 9.14]] ========================================= Step Time Energy fmax BFGS: 0 16:55:11 -825.172722 1.4491 BFGS: 1 16:55:11 -826.003659 0.7241 BFGS: 2 16:55:11 -826.197063 0.4837 BFGS: 3 16:55:12 -826.380003 0.3194 BFGS: 4 16:55:12 -826.539881 0.2758 BFGS: 5 16:55:12 -826.592956 0.1447 BFGS: 6 16:55:12 -826.604618 0.1067 BFGS: 7 16:55:12 -826.613508 0.1022 BFGS: 8 16:55:13 -826.624872 0.1028 BFGS: 9 16:55:13 -826.637732 0.0955 BFGS: 10 16:55:13 -826.645235 0.0976 BFGS: 11 16:55:14 -826.653430 0.1048 BFGS: 12 16:55:14 -826.658740 0.1069 BFGS: 13 16:55:15 -826.661586 0.1039 BFGS: 14 16:55:16 -826.663432 0.0977 BFGS: 15 16:55:16 -826.665128 0.0883 BFGS: 16 16:55:17 -826.666413 0.0805 BFGS: 17 16:55:18 -826.667094 0.0773 BFGS: 18 16:55:19 -826.667975 0.0772 BFGS: 19 16:55:20 -826.669534 0.0784 BFGS: 20 16:55:20 -826.672682 0.0834 BFGS: 21 16:55:21 -826.676538 0.0889 BFGS: 22 16:55:22 -826.680282 0.0917 BFGS: 23 16:55:23 -826.684329 0.1099 BFGS: 24 16:55:23 -826.688782 0.1147 BFGS: 25 16:55:24 -826.693531 0.1114 BFGS: 26 16:55:25 -826.698445 0.1043 BFGS: 27 16:55:26 -826.703430 0.0954 BFGS: 28 16:55:27 -826.708419 0.0859 BFGS: 29 16:55:28 -826.713366 0.0809 BFGS: 30 16:55:29 -826.718240 0.0796 BFGS: 31 16:55:29 -826.723013 0.0775 BFGS: 32 16:55:30 -826.727665 0.0749 BFGS: 33 16:55:30 -826.732175 0.0719 BFGS: 34 16:55:31 -826.736524 0.0685 BFGS: 35 16:55:31 -826.740688 0.0648 BFGS: 36 16:55:32 -826.744647 0.0608 BFGS: 37 16:55:32 -826.748378 0.0564 BFGS: 38 16:55:33 -826.751856 0.0518 BFGS: 39 16:55:34 -826.755058 0.0504 BFGS: 40 16:55:34 -826.757959 0.0512 BFGS: 41 16:55:35 -826.760537 0.0521 BFGS: 42 16:55:35 -826.762766 0.0529 BFGS: 43 16:55:36 -826.764624 0.0538 BFGS: 44 16:55:36 -826.766087 0.0547 BFGS: 45 16:55:37 -826.767132 0.0557 BFGS: 46 16:55:37 -826.767738 0.0567 BFGS: 47 16:55:37 -826.767923 0.0572 BFGS: 48 16:55:38 -826.768087 0.0575 BFGS: 49 16:55:38 -826.768593 0.0580 BFGS: 50 16:55:38 -826.769292 0.0582 BFGS: 51 16:55:38 -826.770455 0.0582 BFGS: 52 16:55:38 -826.771842 0.0579 BFGS: 53 16:55:39 -826.773832 0.0576 BFGS: 54 16:55:39 -826.776745 0.0662 BFGS: 55 16:55:39 -826.780077 0.0731 BFGS: 56 16:55:40 -826.783144 0.0777 BFGS: 57 16:55:40 -826.786104 0.0811 BFGS: 58 16:55:41 -826.789015 0.0837 BFGS: 59 16:55:41 -826.791903 0.0858 BFGS: 60 16:55:42 -826.794781 0.0876 BFGS: 61 16:55:42 -826.797654 0.0891 BFGS: 62 16:55:42 -826.800526 0.0904 BFGS: 63 16:55:43 -826.803399 0.0915 BFGS: 64 16:55:44 -826.806274 0.0926 BFGS: 65 16:55:44 -826.809152 0.0935 BFGS: 66 16:55:45 -826.812032 0.0943 BFGS: 67 16:55:45 -826.814916 0.0951 BFGS: 68 16:55:46 -826.817803 0.0958 BFGS: 69 16:55:46 -826.820694 0.0965 BFGS: 70 16:55:46 -826.823587 0.0971 BFGS: 71 16:55:47 -826.826484 0.0976 BFGS: 72 16:55:48 -826.829384 0.0982 BFGS: 73 16:55:48 -826.832287 0.0987 BFGS: 74 16:55:49 -826.835193 0.0992 BFGS: 75 16:55:50 -826.838102 0.0996 BFGS: 76 16:55:50 -826.841014 0.1001 BFGS: 77 16:55:51 -826.843928 0.1005 BFGS: 78 16:55:52 -826.846845 0.1009 BFGS: 79 16:55:53 -826.849764 0.1013 BFGS: 80 16:55:53 -826.852686 0.1017 BFGS: 81 16:55:54 -826.855610 0.1021 BFGS: 82 16:55:54 -826.858536 0.1024 BFGS: 83 16:55:55 -826.861464 0.1028 BFGS: 84 16:55:56 -826.864394 0.1031 BFGS: 85 16:55:56 -826.867325 0.1035 BFGS: 86 16:55:57 -826.870257 0.1038 BFGS: 87 16:55:58 -826.873186 0.1042 BFGS: 88 16:55:59 -826.876119 0.1045 BFGS: 89 16:56:00 -826.879046 0.1047 BFGS: 90 16:56:02 -826.881966 0.1050 BFGS: 91 16:56:03 -826.884878 0.1052 BFGS: 92 16:56:03 -826.887781 0.1055 BFGS: 93 16:56:04 -826.890677 0.1057 BFGS: 94 16:56:05 -826.893564 0.1059 BFGS: 95 16:56:05 -826.896444 0.1061 BFGS: 96 16:56:06 -826.899317 0.1063 BFGS: 97 16:56:06 -826.902183 0.1065 BFGS: 98 16:56:06 -826.905042 0.1067 BFGS: 99 16:56:07 -826.907894 0.1069 BFGS: 100 16:56:07 -826.910740 0.1071 BFGS: 101 16:56:08 -826.913580 0.1073 BFGS: 102 16:56:08 -826.916414 0.1075 BFGS: 103 16:56:08 -826.919243 0.1077 BFGS: 104 16:56:08 -826.922066 0.1079 BFGS: 105 16:56:09 -826.924884 0.1081 BFGS: 106 16:56:10 -826.927697 0.1082 BFGS: 107 16:56:10 -826.930505 0.1084 BFGS: 108 16:56:11 -826.933309 0.1086 BFGS: 109 16:56:11 -826.936108 0.1088 BFGS: 110 16:56:12 -826.938904 0.1089 BFGS: 111 16:56:12 -826.941695 0.1091 BFGS: 112 16:56:13 -826.944483 0.1093 BFGS: 113 16:56:13 -826.947267 0.1095 BFGS: 114 16:56:14 -826.950048 0.1097 BFGS: 115 16:56:15 -826.952826 0.1098 BFGS: 116 16:56:16 -826.955601 0.1100 BFGS: 117 16:56:17 -826.958373 0.1102 BFGS: 118 16:56:17 -826.961143 0.1104 BFGS: 119 16:56:18 -826.963910 0.1105 BFGS: 120 16:56:19 -826.966675 0.1107 BFGS: 121 16:56:19 -826.969438 0.1109 BFGS: 122 16:56:20 -826.972200 0.1111 BFGS: 123 16:56:21 -826.974959 0.1113 BFGS: 124 16:56:22 -826.977718 0.1114 BFGS: 125 16:56:23 -826.980474 0.1116 BFGS: 126 16:56:23 -826.983230 0.1118 BFGS: 127 16:56:24 -826.985985 0.1120 BFGS: 128 16:56:25 -826.988739 0.1122 BFGS: 129 16:56:26 -826.991492 0.1124 BFGS: 130 16:56:26 -826.994244 0.1126 BFGS: 131 16:56:27 -826.996997 0.1128 BFGS: 132 16:56:28 -826.999749 0.1129 BFGS: 133 16:56:28 -827.002500 0.1131 BFGS: 134 16:56:29 -827.005252 0.1133 BFGS: 135 16:56:30 -827.008004 0.1135 BFGS: 136 16:56:30 -827.010756 0.1137 BFGS: 137 16:56:31 -827.013508 0.1139 BFGS: 138 16:56:31 -827.016261 0.1141 BFGS: 139 16:56:31 -827.019014 0.1143 BFGS: 140 16:56:32 -827.021768 0.1145 BFGS: 141 16:56:32 -827.024523 0.1147 BFGS: 142 16:56:32 -827.027280 0.1149 BFGS: 143 16:56:32 -827.030038 0.1151 BFGS: 144 16:56:32 -827.032798 0.1153 BFGS: 145 16:56:33 -827.035560 0.1155 BFGS: 146 16:56:33 -827.038324 0.1157 BFGS: 147 16:56:33 -827.041091 0.1159 BFGS: 148 16:56:33 -827.043859 0.1160 BFGS: 149 16:56:33 -827.046630 0.1162 BFGS: 150 16:56:34 -827.049404 0.1164 BFGS: 151 16:56:34 -827.052179 0.1165 BFGS: 152 16:56:34 -827.054958 0.1167 BFGS: 153 16:56:34 -827.057737 0.1169 BFGS: 154 16:56:35 -827.060511 0.1170 BFGS: 155 16:56:35 -827.063287 0.1171 BFGS: 156 16:56:35 -827.066057 0.1171 BFGS: 157 16:56:35 -827.068819 0.1172 BFGS: 158 16:56:35 -827.071571 0.1172 BFGS: 159 16:56:35 -827.074313 0.1172 BFGS: 160 16:56:36 -827.077045 0.1172 BFGS: 161 16:56:36 -827.079767 0.1172 BFGS: 162 16:56:37 -827.082480 0.1172 BFGS: 163 16:56:38 -827.085183 0.1172 BFGS: 164 16:56:38 -827.087877 0.1171 BFGS: 165 16:56:39 -827.090563 0.1171 BFGS: 166 16:56:39 -827.093240 0.1171 BFGS: 167 16:56:40 -827.095908 0.1170 BFGS: 168 16:56:41 -827.098569 0.1170 BFGS: 169 16:56:41 -827.101221 0.1170 BFGS: 170 16:56:42 -827.103866 0.1169 BFGS: 171 16:56:42 -827.106503 0.1169 BFGS: 172 16:56:43 -827.109132 0.1168 BFGS: 173 16:56:43 -827.111755 0.1168 BFGS: 174 16:56:44 -827.114370 0.1167 BFGS: 175 16:56:44 -827.116979 0.1167 BFGS: 176 16:56:45 -827.119581 0.1166 BFGS: 177 16:56:45 -827.122176 0.1166 BFGS: 178 16:56:46 -827.124765 0.1165 BFGS: 179 16:56:47 -827.127348 0.1165 BFGS: 180 16:56:48 -827.129926 0.1164 BFGS: 181 16:56:49 -827.132497 0.1164 BFGS: 182 16:56:49 -827.135063 0.1163 BFGS: 183 16:56:50 -827.137623 0.1163 BFGS: 184 16:56:50 -827.140178 0.1162 BFGS: 185 16:56:51 -827.142728 0.1161 BFGS: 186 16:56:51 -827.145268 0.1161 BFGS: 187 16:56:52 -827.147805 0.1160 BFGS: 188 16:56:53 -827.150333 0.1159 BFGS: 189 16:56:53 -827.152851 0.1157 BFGS: 190 16:56:54 -827.155359 0.1156 BFGS: 191 16:56:54 -827.157857 0.1154 BFGS: 192 16:56:54 -827.160344 0.1152 BFGS: 193 16:56:55 -827.162822 0.1151 BFGS: 194 16:56:55 -827.165290 0.1149 BFGS: 195 16:56:56 -827.167749 0.1147 BFGS: 196 16:56:56 -827.170199 0.1146 BFGS: 197 16:56:57 -827.172640 0.1144 BFGS: 198 16:56:57 -827.175074 0.1142 BFGS: 199 16:56:58 -827.177500 0.1141 BFGS: 200 16:56:58 -827.179919 0.1139 BFGS: 201 16:56:59 -827.182330 0.1138 BFGS: 202 16:56:59 -827.184735 0.1136 BFGS: 203 16:57:00 -827.187134 0.1135 BFGS: 204 16:57:00 -827.189526 0.1133 BFGS: 205 16:57:01 -827.191913 0.1132 BFGS: 206 16:57:01 -827.194295 0.1130 BFGS: 207 16:57:02 -827.196672 0.1129 BFGS: 208 16:57:02 -827.199044 0.1128 BFGS: 209 16:57:03 -827.201412 0.1126 BFGS: 210 16:57:03 -827.203776 0.1125 BFGS: 211 16:57:04 -827.206136 0.1124 BFGS: 212 16:57:04 -827.208493 0.1123 BFGS: 213 16:57:04 -827.210847 0.1122 BFGS: 214 16:57:05 -827.213198 0.1121 BFGS: 215 16:57:05 -827.215546 0.1120 BFGS: 216 16:57:05 -827.217893 0.1120 BFGS: 217 16:57:06 -827.220237 0.1119 BFGS: 218 16:57:06 -827.222581 0.1118 BFGS: 219 16:57:07 -827.224922 0.1118 BFGS: 220 16:57:07 -827.227263 0.1117 BFGS: 221 16:57:08 -827.229603 0.1117 BFGS: 222 16:57:08 -827.231943 0.1116 BFGS: 223 16:57:09 -827.234282 0.1116 BFGS: 224 16:57:09 -827.236621 0.1116 BFGS: 225 16:57:10 -827.238961 0.1116 BFGS: 226 16:57:10 -827.241303 0.1115 BFGS: 227 16:57:11 -827.243648 0.1115 BFGS: 228 16:57:11 -827.245994 0.1115 BFGS: 229 16:57:11 -827.248344 0.1114 BFGS: 230 16:57:11 -827.250696 0.1114 BFGS: 231 16:57:11 -827.253052 0.1113 BFGS: 232 16:57:12 -827.255411 0.1113 BFGS: 233 16:57:12 -827.257773 0.1112 BFGS: 234 16:57:12 -827.260140 0.1112 BFGS: 235 16:57:12 -827.262510 0.1111 BFGS: 236 16:57:12 -827.264883 0.1111 BFGS: 237 16:57:12 -827.267261 0.1110 BFGS: 238 16:57:12 -827.269643 0.1109 BFGS: 239 16:57:12 -827.272029 0.1109 BFGS: 240 16:57:12 -827.274419 0.1108 BFGS: 241 16:57:12 -827.276813 0.1107 BFGS: 242 16:57:13 -827.279211 0.1107 BFGS: 243 16:57:13 -827.281613 0.1106 BFGS: 244 16:57:13 -827.284020 0.1105 BFGS: 245 16:57:13 -827.286430 0.1105 BFGS: 246 16:57:13 -827.288844 0.1104 BFGS: 247 16:57:13 -827.291261 0.1104 BFGS: 248 16:57:13 -827.293675 0.1103 BFGS: 249 16:57:13 -827.296086 0.1103 BFGS: 250 16:57:13 -827.298494 0.1103 BFGS: 251 16:57:14 -827.300898 0.1103 BFGS: 252 16:57:14 -827.303298 0.1104 BFGS: 253 16:57:14 -827.305694 0.1108 BFGS: 254 16:57:14 -827.308086 0.1113 BFGS: 255 16:57:14 -827.310474 0.1117 BFGS: 256 16:57:14 -827.312858 0.1122 BFGS: 257 16:57:14 -827.315238 0.1126 BFGS: 258 16:57:14 -827.317614 0.1130 BFGS: 259 16:57:14 -827.319985 0.1135 BFGS: 260 16:57:15 -827.322352 0.1139 BFGS: 261 16:57:15 -827.324716 0.1143 BFGS: 262 16:57:15 -827.327075 0.1147 BFGS: 263 16:57:15 -827.329430 0.1152 BFGS: 264 16:57:15 -827.331781 0.1156 BFGS: 265 16:57:15 -827.334129 0.1160 BFGS: 266 16:57:15 -827.336472 0.1164 BFGS: 267 16:57:15 -827.338812 0.1169 BFGS: 268 16:57:15 -827.341148 0.1173 BFGS: 269 16:57:15 -827.343480 0.1177 BFGS: 270 16:57:16 -827.345808 0.1181 BFGS: 271 16:57:16 -827.348132 0.1185 BFGS: 272 16:57:16 -827.350452 0.1189 BFGS: 273 16:57:16 -827.352767 0.1194 BFGS: 274 16:57:16 -827.355079 0.1198 BFGS: 275 16:57:16 -827.357385 0.1202 BFGS: 276 16:57:16 -827.359688 0.1206 BFGS: 277 16:57:16 -827.361985 0.1210 BFGS: 278 16:57:16 -827.364277 0.1215 BFGS: 279 16:57:17 -827.366564 0.1219 BFGS: 280 16:57:17 -827.368845 0.1223 BFGS: 281 16:57:17 -827.371121 0.1227 BFGS: 282 16:57:17 -827.373390 0.1232 BFGS: 283 16:57:17 -827.375653 0.1236 BFGS: 284 16:57:17 -827.377908 0.1240 BFGS: 285 16:57:17 -827.380157 0.1245 BFGS: 286 16:57:17 -827.382398 0.1249 BFGS: 287 16:57:17 -827.384631 0.1254 BFGS: 288 16:57:17 -827.386855 0.1258 BFGS: 289 16:57:18 -827.389071 0.1263 BFGS: 290 16:57:18 -827.391277 0.1267 BFGS: 291 16:57:18 -827.393473 0.1272 BFGS: 292 16:57:18 -827.395658 0.1276 BFGS: 293 16:57:18 -827.397834 0.1281 BFGS: 294 16:57:18 -827.399998 0.1286 BFGS: 295 16:57:18 -827.402151 0.1290 BFGS: 296 16:57:18 -827.404293 0.1295 BFGS: 297 16:57:18 -827.406423 0.1299 BFGS: 298 16:57:19 -827.408543 0.1303 BFGS: 299 16:57:19 -827.410651 0.1308 BFGS: 300 16:57:19 -827.412747 0.1312 BFGS: 301 16:57:19 -827.414832 0.1317 BFGS: 302 16:57:19 -827.416906 0.1321 BFGS: 303 16:57:19 -827.418967 0.1325 BFGS: 304 16:57:19 -827.421018 0.1329 BFGS: 305 16:57:19 -827.423056 0.1334 BFGS: 306 16:57:19 -827.425083 0.1338 BFGS: 307 16:57:19 -827.427097 0.1342 BFGS: 308 16:57:19 -827.429100 0.1346 BFGS: 309 16:57:20 -827.431091 0.1350 BFGS: 310 16:57:20 -827.433069 0.1355 BFGS: 311 16:57:20 -827.435035 0.1359 BFGS: 312 16:57:20 -827.436987 0.1363 BFGS: 313 16:57:20 -827.438926 0.1367 BFGS: 314 16:57:20 -827.440852 0.1371 BFGS: 315 16:57:20 -827.442762 0.1376 BFGS: 316 16:57:20 -827.444657 0.1380 BFGS: 317 16:57:20 -827.446537 0.1384 BFGS: 318 16:57:21 -827.448401 0.1388 BFGS: 319 16:57:21 -827.450249 0.1392 BFGS: 320 16:57:21 -827.452082 0.1397 BFGS: 321 16:57:21 -827.453898 0.1401 BFGS: 322 16:57:21 -827.455699 0.1405 BFGS: 323 16:57:21 -827.457484 0.1409 BFGS: 324 16:57:21 -827.459252 0.1413 BFGS: 325 16:57:21 -827.461005 0.1417 BFGS: 326 16:57:22 -827.462741 0.1421 BFGS: 327 16:57:22 -827.464461 0.1425 BFGS: 328 16:57:22 -827.466166 0.1429 BFGS: 329 16:57:22 -827.467853 0.1433 BFGS: 330 16:57:22 -827.469525 0.1436 BFGS: 331 16:57:22 -827.471180 0.1440 BFGS: 332 16:57:22 -827.472819 0.1444 BFGS: 333 16:57:22 -827.474442 0.1448 BFGS: 334 16:57:22 -827.476049 0.1452 BFGS: 335 16:57:22 -827.477639 0.1455 BFGS: 336 16:57:23 -827.479212 0.1459 BFGS: 337 16:57:23 -827.480770 0.1463 BFGS: 338 16:57:23 -827.482311 0.1466 BFGS: 339 16:57:23 -827.483836 0.1470 BFGS: 340 16:57:23 -827.485344 0.1474 BFGS: 341 16:57:23 -827.486837 0.1477 BFGS: 342 16:57:23 -827.488313 0.1481 BFGS: 343 16:57:23 -827.489773 0.1484 BFGS: 344 16:57:23 -827.491216 0.1487 BFGS: 345 16:57:24 -827.492644 0.1491 BFGS: 346 16:57:24 -827.494050 0.1494 BFGS: 347 16:57:24 -827.495444 0.1498 BFGS: 348 16:57:24 -827.496821 0.1501 BFGS: 349 16:57:24 -827.498180 0.1505 BFGS: 350 16:57:24 -827.499521 0.1508 BFGS: 351 16:57:24 -827.500844 0.1511 BFGS: 352 16:57:24 -827.502150 0.1514 BFGS: 353 16:57:24 -827.503438 0.1517 BFGS: 354 16:57:24 -827.504710 0.1520 BFGS: 355 16:57:25 -827.505963 0.1523 BFGS: 356 16:57:25 -827.507205 0.1526 BFGS: 357 16:57:25 -827.508436 0.1528 BFGS: 358 16:57:25 -827.509657 0.1531 BFGS: 359 16:57:25 -827.510867 0.1533 BFGS: 360 16:57:25 -827.512070 0.1535 BFGS: 361 16:57:25 -827.513267 0.1536 BFGS: 362 16:57:25 -827.514460 0.1537 BFGS: 363 16:57:26 -827.515651 0.1538 BFGS: 364 16:57:26 -827.516847 0.1538 BFGS: 365 16:57:26 -827.518050 0.1538 BFGS: 366 16:57:26 -827.519265 0.1538 BFGS: 367 16:57:26 -827.520492 0.1537 BFGS: 368 16:57:26 -827.521737 0.1536 BFGS: 369 16:57:26 -827.523003 0.1534 BFGS: 370 16:57:27 -827.524294 0.1532 BFGS: 371 16:57:27 -827.525615 0.1529 BFGS: 372 16:57:27 -827.526970 0.1525 BFGS: 373 16:57:27 -827.528364 0.1521 BFGS: 374 16:57:27 -827.529803 0.1517 BFGS: 375 16:57:27 -827.531292 0.1511 BFGS: 376 16:57:27 -827.532839 0.1505 BFGS: 377 16:57:27 -827.534449 0.1498 BFGS: 378 16:57:28 -827.536130 0.1490 BFGS: 379 16:57:28 -827.537892 0.1481 BFGS: 380 16:57:28 -827.539744 0.1471 BFGS: 381 16:57:29 -827.541697 0.1460 BFGS: 382 16:57:29 -827.543766 0.1447 BFGS: 383 16:57:29 -827.545966 0.1432 BFGS: 384 16:57:29 -827.548318 0.1416 BFGS: 385 16:57:29 -827.550850 0.1398 BFGS: 386 16:57:29 -827.553598 0.1376 BFGS: 387 16:57:29 -827.556613 0.1351 BFGS: 388 16:57:29 -827.559976 0.1320 BFGS: 389 16:57:29 -827.563737 0.1283 BFGS: 390 16:57:30 -827.567178 0.1245 BFGS: 391 16:57:30 -827.570387 0.1207 BFGS: 392 16:57:30 -827.573451 0.1169 BFGS: 393 16:57:30 -827.576450 0.1131 BFGS: 394 16:57:30 -827.579458 0.1092 BFGS: 395 16:57:30 -827.582541 0.1120 BFGS: 396 16:57:30 -827.584809 0.1140 BFGS: 397 16:57:31 -827.586711 0.1151 BFGS: 398 16:57:31 -827.588423 0.1157 BFGS: 399 16:57:31 -827.590023 0.1159 BFGS: 400 16:57:31 -827.591552 0.1158 BFGS: 401 16:57:31 -827.593033 0.1155 BFGS: 402 16:57:31 -827.594483 0.1150 BFGS: 403 16:57:31 -827.595911 0.1144 BFGS: 404 16:57:31 -827.597325 0.1136 BFGS: 405 16:57:31 -827.598732 0.1127 BFGS: 406 16:57:32 -827.600138 0.1117 BFGS: 407 16:57:32 -827.601549 0.1106 BFGS: 408 16:57:32 -827.602969 0.1094 BFGS: 409 16:57:32 -827.604405 0.1081 BFGS: 410 16:57:32 -827.605863 0.1067 BFGS: 411 16:57:32 -827.607349 0.1052 BFGS: 412 16:57:33 -827.608872 0.1036 BFGS: 413 16:57:33 -827.610439 0.1018 BFGS: 414 16:57:33 -827.612060 0.1000 BFGS: 415 16:57:34 -827.613745 0.0981 BFGS: 416 16:57:34 -827.615508 0.0960 BFGS: 417 16:57:34 -827.617361 0.0938 BFGS: 418 16:57:35 -827.619323 0.0914 BFGS: 419 16:57:35 -827.621400 0.0888 BFGS: 420 16:57:35 -827.623608 0.0860 BFGS: 421 16:57:35 -827.625974 0.0831 BFGS: 422 16:57:36 -827.628531 0.0812 BFGS: 423 16:57:36 -827.631318 0.0799 BFGS: 424 16:57:36 -827.634394 0.0783 BFGS: 425 16:57:36 -827.637612 0.0766 BFGS: 426 16:57:37 -827.640849 0.0749 BFGS: 427 16:57:37 -827.644133 0.0730 BFGS: 428 16:57:37 -827.647486 0.0710 BFGS: 429 16:57:37 -827.650928 0.0689 BFGS: 430 16:57:38 -827.654478 0.0667 BFGS: 431 16:57:38 -827.658153 0.0644 BFGS: 432 16:57:38 -827.661966 0.0620 BFGS: 433 16:57:39 -827.665929 0.0594 BFGS: 434 16:57:39 -827.670053 0.0605 BFGS: 435 16:57:40 -827.674347 0.0630 BFGS: 436 16:57:40 -827.678816 0.0651 BFGS: 437 16:57:41 -827.683465 0.0668 BFGS: 438 16:57:41 -827.687727 0.0678 BFGS: 439 16:57:41 -827.691398 0.0683 BFGS: 440 16:57:42 -827.694650 0.0683 BFGS: 441 16:57:42 -827.697589 0.0680 BFGS: 442 16:57:42 -827.700285 0.0674 BFGS: 443 16:57:43 -827.702785 0.0665 BFGS: 444 16:57:43 -827.705120 0.0655 BFGS: 445 16:57:44 -827.707316 0.0642 BFGS: 446 16:57:44 -827.709388 0.0629 BFGS: 447 16:57:44 -827.711353 0.0613 BFGS: 448 16:57:45 -827.713217 0.0596 BFGS: 449 16:57:45 -827.714985 0.0578 BFGS: 450 16:57:45 -827.716661 0.0558 BFGS: 451 16:57:45 -827.718250 0.0538 BFGS: 452 16:57:45 -827.719754 0.0516 BFGS: 453 16:57:46 -827.721175 0.0494 BFGS: 454 16:57:46 -827.722515 0.0471 BFGS: 455 16:57:46 -827.723775 0.0447 BFGS: 456 16:57:46 -827.724955 0.0423 BFGS: 457 16:57:46 -827.726057 0.0398 BFGS: 458 16:57:46 -827.727079 0.0372 BFGS: 459 16:57:46 -827.728023 0.0345 BFGS: 460 16:57:46 -827.728887 0.0318 BFGS: 461 16:57:46 -827.729671 0.0290 BFGS: 462 16:57:47 -827.730375 0.0262 BFGS: 463 16:57:47 -827.730998 0.0232 BFGS: 464 16:57:47 -827.731538 0.0202 BFGS: 465 16:57:47 -827.731995 0.0171 BFGS: 466 16:57:47 -827.732367 0.0139 BFGS: 467 16:57:47 -827.732651 0.0106 BFGS: 468 16:57:47 -827.732845 0.0071 BFGS: 469 16:57:47 -827.732946 0.0033 BFGS: 470 16:57:47 -827.732964 0.0019 BFGS: 471 16:57:47 -827.732974 0.0015 BFGS: 472 16:57:48 -827.732995 0.0006 BFGS: 473 16:57:48 -827.733003 0.0007 BFGS: 474 16:57:48 -827.733005 0.0004 BFGS: 475 16:57:48 -827.733006 0.0004 BFGS: 476 16:57:48 -827.733006 0.0003 BFGS: 477 16:57:48 -827.733007 0.0002 BFGS: 478 16:57:48 -827.733007 0.0001 BFGS: 479 16:57:48 -827.733007 0.0001 BFGS: 480 16:57:48 -827.733007 0.0000 BFGS: 481 16:57:49 -827.733007 0.0000 BFGS: 482 16:57:49 -827.733007 0.0000 BFGS: 483 16:57:49 -827.733007 0.0000 BFGS: 484 16:57:49 -827.733007 0.0000 BFGS: 485 16:57:49 -827.733007 0.0000 BFGS: 486 16:57:49 -827.733007 0.0000 BFGS: 487 16:57:49 -827.733007 0.0000 BFGS: 488 16:57:49 -827.733007 0.0000 BFGS: 489 16:57:49 -827.733007 0.0000 BFGS: 490 16:57:49 -827.733007 0.0000 BFGS: 491 16:57:50 -827.733007 0.0000 Minimization converged after 491 steps. Maximum force component: 7.681513142742109e-09 eV/Angstrom Maximum stress component: 3.7510255292130544e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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 = [[0.00000000e+00 5.86546936e-01 8.83545706e-02] [0.00000000e+00 4.13453064e-01 8.83545706e-02] [0.00000000e+00 5.86546936e-01 9.11645429e-01] [6.80095462e-36 4.13453064e-01 9.11645429e-01] [5.00000000e-01 8.65469365e-02 5.88354571e-01] [5.00000000e-01 9.13453064e-01 5.88354571e-01] [5.00000000e-01 8.65469365e-02 4.11645429e-01] [5.00000000e-01 9.13453064e-01 4.11645429e-01] [7.60173115e-01 9.23054372e-01 1.94349764e-16] [2.39826885e-01 7.69456279e-02 1.94349764e-16] [2.39826885e-01 9.23054372e-01 1.94349764e-16] [7.60173115e-01 7.69456279e-02 1.94349764e-16] [2.60173115e-01 4.23054372e-01 5.00000000e-01] [7.39826885e-01 5.76945628e-01 5.00000000e-01] [7.39826885e-01 4.23054372e-01 5.00000000e-01] [2.60173115e-01 5.76945628e-01 5.00000000e-01] [9.44152879e-01 0.00000000e+00 4.13895934e-01] [5.58471212e-02 0.00000000e+00 4.13895934e-01] [5.58471212e-02 0.00000000e+00 5.86104066e-01] [9.44152879e-01 0.00000000e+00 5.86104066e-01] [4.44152879e-01 5.00000000e-01 9.13895934e-01] [5.55847121e-01 5.00000000e-01 9.13895934e-01] [5.55847121e-01 5.00000000e-01 8.61040658e-02] [4.44152879e-01 5.00000000e-01 8.61040658e-02] [3.23954835e-01 4.22451221e-01 7.48016610e-01] [6.76045165e-01 5.77548779e-01 7.48016610e-01] [6.76045165e-01 4.22451221e-01 2.51983390e-01] [3.23954835e-01 5.77548779e-01 2.51983390e-01] [8.23954835e-01 9.22451221e-01 2.48016610e-01] [1.76045165e-01 7.75487790e-02 2.48016610e-01] [1.76045165e-01 9.22451221e-01 7.51983390e-01] [8.23954835e-01 7.75487790e-02 7.51983390e-01] [6.76045165e-01 5.77548779e-01 2.51983390e-01] [3.23954835e-01 4.22451221e-01 2.51983390e-01] [3.23954835e-01 5.77548779e-01 7.48016610e-01] [6.76045165e-01 4.22451221e-01 7.48016610e-01] [1.76045165e-01 7.75487790e-02 7.51983390e-01] [8.23954835e-01 9.22451221e-01 7.51983390e-01] [8.23954835e-01 7.75487790e-02 2.48016610e-01] [1.76045165e-01 9.22451221e-01 2.48016610e-01] [3.99680378e-01 3.70953248e-01 8.30695582e-01] [6.00319622e-01 6.29046752e-01 8.30695582e-01] [6.00319622e-01 3.70953248e-01 1.69304418e-01] [3.99680378e-01 6.29046752e-01 1.69304418e-01] [8.99680378e-01 8.70953248e-01 3.30695582e-01] [1.00319622e-01 1.29046752e-01 3.30695582e-01] [1.00319622e-01 8.70953248e-01 6.69304418e-01] [8.99680378e-01 1.29046752e-01 6.69304418e-01] [6.00319622e-01 6.29046752e-01 1.69304418e-01] [3.99680378e-01 3.70953248e-01 1.69304418e-01] [3.99680378e-01 6.29046752e-01 8.30695582e-01] [6.00319622e-01 3.70953248e-01 8.30695582e-01] [1.00319622e-01 1.29046752e-01 6.69304418e-01] [8.99680378e-01 8.70953248e-01 6.69304418e-01] [8.99680378e-01 1.29046752e-01 3.30695582e-01] [1.00319622e-01 8.70953248e-01 3.30695582e-01] [2.92375721e-01 3.44541362e-01 6.26793697e-01] [7.07624279e-01 6.55458638e-01 6.26793697e-01] [7.07624279e-01 3.44541362e-01 3.73206303e-01] [2.92375721e-01 6.55458638e-01 3.73206303e-01] [7.92375721e-01 8.44541362e-01 1.26793697e-01] [2.07624279e-01 1.55458638e-01 1.26793697e-01] [2.07624279e-01 8.44541362e-01 8.73206303e-01] [7.92375721e-01 1.55458638e-01 8.73206303e-01] [7.07624279e-01 6.55458638e-01 3.73206303e-01] [2.92375721e-01 3.44541362e-01 3.73206303e-01] [2.92375721e-01 6.55458638e-01 6.26793697e-01] [7.07624279e-01 3.44541362e-01 6.26793697e-01] [2.07624279e-01 1.55458638e-01 8.73206303e-01] [7.92375721e-01 8.44541362e-01 8.73206303e-01] [7.92375721e-01 1.55458638e-01 1.26793697e-01] [2.07624279e-01 8.44541362e-01 1.26793697e-01] [4.51050678e-01 2.56643397e-01 7.75898651e-01] [5.48949322e-01 7.43356603e-01 7.75898651e-01] [5.48949322e-01 2.56643397e-01 2.24101349e-01] [4.51050678e-01 7.43356603e-01 2.24101349e-01] [9.51050678e-01 7.56643397e-01 2.75898651e-01] [4.89493219e-02 2.43356603e-01 2.75898651e-01] [4.89493219e-02 7.56643397e-01 7.24101349e-01] [9.51050678e-01 2.43356603e-01 7.24101349e-01] [5.48949322e-01 7.43356603e-01 2.24101349e-01] [4.51050678e-01 2.56643397e-01 2.24101349e-01] [4.51050678e-01 7.43356603e-01 7.75898651e-01] [5.48949322e-01 2.56643397e-01 7.75898651e-01] [4.89493219e-02 2.43356603e-01 7.24101349e-01] [9.51050678e-01 7.56643397e-01 7.24101349e-01] [9.51050678e-01 2.43356603e-01 2.75898651e-01] [4.89493219e-02 7.56643397e-01 2.75898651e-01] [3.44259346e-01 2.18605115e-01 5.78078550e-01] [6.55740654e-01 7.81394885e-01 5.78078550e-01] [6.55740654e-01 2.18605115e-01 4.21921450e-01] [3.44259346e-01 7.81394885e-01 4.21921450e-01] [8.44259346e-01 7.18605115e-01 7.80785499e-02] [1.55740654e-01 2.81394885e-01 7.80785499e-02] [1.55740654e-01 7.18605115e-01 9.21921450e-01] [8.44259346e-01 2.81394885e-01 9.21921450e-01] [6.55740654e-01 7.81394885e-01 4.21921450e-01] [3.44259346e-01 2.18605115e-01 4.21921450e-01] [3.44259346e-01 7.81394885e-01 5.78078550e-01] [6.55740654e-01 2.18605115e-01 5.78078550e-01] [1.55740654e-01 2.81394885e-01 9.21921450e-01] [8.44259346e-01 7.18605115e-01 9.21921450e-01] [8.44259346e-01 2.81394885e-01 7.80785499e-02] [1.55740654e-01 7.18605115e-01 7.80785499e-02] [4.18498808e-01 1.69903944e-01 6.59071030e-01] [5.81501192e-01 8.30096056e-01 6.59071030e-01] [5.81501192e-01 1.69903944e-01 3.40928970e-01] [4.18498808e-01 8.30096056e-01 3.40928970e-01] [9.18498808e-01 6.69903944e-01 1.59071030e-01] [8.15011920e-02 3.30096056e-01 1.59071030e-01] [8.15011920e-02 6.69903944e-01 8.40928970e-01] [9.18498808e-01 3.30096056e-01 8.40928970e-01] [5.81501192e-01 8.30096056e-01 3.40928970e-01] [4.18498808e-01 1.69903944e-01 3.40928970e-01] [4.18498808e-01 8.30096056e-01 6.59071030e-01] [5.81501192e-01 1.69903944e-01 6.59071030e-01] [8.15011920e-02 3.30096056e-01 8.40928970e-01] [9.18498808e-01 6.69903944e-01 8.40928970e-01] [9.18498808e-01 3.30096056e-01 1.59071030e-01] [8.15011920e-02 6.69903944e-01 1.59071030e-01]] cellpar = Cell([[14.448028366394805, 0.0, 0.0], [0.0, 9.145404673642359, -1.3839000122729927e-33], [0.0, 2.2405512802304063e-31, 9.189927951015196]]) forces = [[ 0.00000000e+00 1.41151166e-09 2.42424583e-09] [ 0.00000000e+00 -1.41151166e-09 2.42424583e-09] [ 0.00000000e+00 1.41151166e-09 -2.42424583e-09] [ 0.00000000e+00 -1.41151166e-09 -2.42424583e-09] [ 0.00000000e+00 1.41151166e-09 2.42424583e-09] [ 0.00000000e+00 -1.41151166e-09 2.42424583e-09] [ 0.00000000e+00 1.41151166e-09 -2.42424583e-09] [ 0.00000000e+00 -1.41151166e-09 -2.42424583e-09] [-7.68151314e-09 1.19052819e-09 -1.80152987e-43] [ 7.68151314e-09 -1.19052819e-09 1.80152987e-43] [ 7.68151314e-09 1.19052819e-09 3.62478744e-30] [-7.68151314e-09 -1.19052819e-09 1.80152987e-43] [-7.68151314e-09 1.19052819e-09 -1.80152987e-43] [ 7.68151314e-09 -1.19052819e-09 1.80152987e-43] [ 7.68151314e-09 1.19052819e-09 3.62478744e-30] [-7.68151314e-09 -1.19052819e-09 1.80152987e-43] [ 4.27865129e-09 -3.11139250e-41 -1.27618025e-09] [-4.27865129e-09 -3.11139250e-41 -1.27618025e-09] [-4.27865129e-09 4.50903263e-31 1.27618025e-09] [ 4.27865129e-09 3.11139250e-41 1.27618025e-09] [ 4.27865129e-09 -3.11139250e-41 -1.27618025e-09] [-4.27865129e-09 -3.11139250e-41 -1.27618025e-09] [-4.27865129e-09 3.11139250e-41 1.27618025e-09] [ 4.27865129e-09 3.11139250e-41 1.27618025e-09] [ 2.14422889e-09 -3.74279712e-10 5.79827606e-09] [-2.14422889e-09 3.74279712e-10 5.79827606e-09] [-2.14422889e-09 -3.74279712e-10 -5.79827606e-09] [ 2.14422889e-09 3.74279712e-10 -5.79827606e-09] [ 2.14422889e-09 -3.74279712e-10 5.79827606e-09] [-2.14422889e-09 3.74279712e-10 5.79827606e-09] [-2.14422889e-09 -3.74279712e-10 -5.79827606e-09] [ 2.14422889e-09 3.74279712e-10 -5.79827606e-09] [-2.14422889e-09 3.74279712e-10 -5.79827606e-09] [ 2.14422889e-09 -3.74279712e-10 -5.79827606e-09] [ 2.14422889e-09 3.74279712e-10 5.79827606e-09] [-2.14422889e-09 -3.74279712e-10 5.79827606e-09] [-2.14422889e-09 3.74279712e-10 -5.79827606e-09] [ 2.14422889e-09 -3.74279712e-10 -5.79827606e-09] [ 2.14422889e-09 3.74279712e-10 5.79827606e-09] [-2.14422889e-09 -3.74279712e-10 5.79827606e-09] [ 6.62475992e-09 3.40967143e-09 1.08233464e-10] [-6.62475992e-09 -3.40967143e-09 1.08233464e-10] [-6.62475992e-09 3.40967143e-09 -1.08233464e-10] [ 6.62475992e-09 -3.40967143e-09 -1.08233464e-10] [ 6.62475992e-09 3.40967143e-09 1.08233464e-10] [-6.62475992e-09 -3.40967143e-09 1.08233464e-10] [-6.62475992e-09 3.40967143e-09 -1.08233464e-10] [ 6.62475992e-09 -3.40967143e-09 -1.08233464e-10] [-6.62475992e-09 -3.40967143e-09 -1.08233464e-10] [ 6.62475992e-09 3.40967143e-09 -1.08233464e-10] [ 6.62475992e-09 -3.40967143e-09 1.08233464e-10] [-6.62475992e-09 3.40967143e-09 1.08233464e-10] [-6.62475992e-09 -3.40967143e-09 -1.08233464e-10] [ 6.62475992e-09 3.40967143e-09 -1.08233464e-10] [ 6.62475992e-09 -3.40967143e-09 1.08233464e-10] [-6.62475992e-09 3.40967143e-09 1.08233464e-10] [ 3.91949109e-09 1.15272906e-09 1.70521228e-09] [-3.91949109e-09 -1.15272906e-09 1.70521228e-09] [-3.91949109e-09 1.15272906e-09 -1.70521228e-09] [ 3.91949109e-09 -1.15272906e-09 -1.70521228e-09] [ 3.91949109e-09 1.15272906e-09 1.70521228e-09] [-3.91949109e-09 -1.15272906e-09 1.70521228e-09] [-3.91949109e-09 1.15272906e-09 -1.70521228e-09] [ 3.91949109e-09 -1.15272906e-09 -1.70521228e-09] [-3.91949109e-09 -1.15272906e-09 -1.70521228e-09] [ 3.91949109e-09 1.15272906e-09 -1.70521228e-09] [ 3.91949109e-09 -1.15272906e-09 1.70521228e-09] [-3.91949109e-09 1.15272906e-09 1.70521228e-09] [-3.91949109e-09 -1.15272906e-09 -1.70521228e-09] [ 3.91949109e-09 1.15272906e-09 -1.70521228e-09] [ 3.91949109e-09 -1.15272906e-09 1.70521228e-09] [-3.91949109e-09 1.15272906e-09 1.70521228e-09] [ 2.14529417e-09 3.53502686e-09 -6.54463378e-10] [-2.14529417e-09 -3.53502686e-09 -6.54463378e-10] [-2.14529417e-09 3.53502686e-09 6.54463378e-10] [ 2.14529417e-09 -3.53502686e-09 6.54463378e-10] [ 2.14529417e-09 3.53502686e-09 -6.54463378e-10] [-2.14529417e-09 -3.53502686e-09 -6.54463378e-10] [-2.14529417e-09 3.53502686e-09 6.54463378e-10] [ 2.14529417e-09 -3.53502686e-09 6.54463378e-10] [-2.14529417e-09 -3.53502686e-09 6.54463378e-10] [ 2.14529417e-09 3.53502686e-09 6.54463378e-10] [ 2.14529417e-09 -3.53502686e-09 -6.54463378e-10] [-2.14529417e-09 3.53502686e-09 -6.54463378e-10] [-2.14529417e-09 -3.53502686e-09 6.54463378e-10] [ 2.14529417e-09 3.53502686e-09 6.54463378e-10] [ 2.14529417e-09 -3.53502686e-09 -6.54463378e-10] [-2.14529417e-09 3.53502686e-09 -6.54463378e-10] [ 2.77602342e-09 -4.99518094e-10 3.66835958e-09] [-2.77602342e-09 4.99518094e-10 3.66835958e-09] [-2.77602342e-09 -4.99518094e-10 -3.66835958e-09] [ 2.77602342e-09 4.99518094e-10 -3.66835958e-09] [ 2.77602342e-09 -4.99518094e-10 3.66835958e-09] [-2.77602342e-09 4.99518094e-10 3.66835958e-09] [-2.77602342e-09 -4.99518094e-10 -3.66835958e-09] [ 2.77602342e-09 4.99518094e-10 -3.66835958e-09] [-2.77602342e-09 4.99518094e-10 -3.66835958e-09] [ 2.77602342e-09 -4.99518094e-10 -3.66835958e-09] [ 2.77602342e-09 4.99518094e-10 3.66835958e-09] [-2.77602342e-09 -4.99518094e-10 3.66835958e-09] [-2.77602342e-09 4.99518094e-10 -3.66835958e-09] [ 2.77602342e-09 -4.99518094e-10 -3.66835958e-09] [ 2.77602342e-09 4.99518094e-10 3.66835958e-09] [-2.77602342e-09 -4.99518094e-10 3.66835958e-09] [-5.00966894e-09 1.55403122e-09 4.59304563e-09] [ 5.00966894e-09 -1.55403122e-09 4.59304563e-09] [ 5.00966894e-09 1.55403122e-09 -4.59304563e-09] [-5.00966894e-09 -1.55403122e-09 -4.59304563e-09] [-5.00966894e-09 1.55403122e-09 4.59304563e-09] [ 5.00966894e-09 -1.55403122e-09 4.59304563e-09] [ 5.00966894e-09 1.55403122e-09 -4.59304563e-09] [-5.00966894e-09 -1.55403122e-09 -4.59304563e-09] [ 5.00966894e-09 -1.55403122e-09 -4.59304563e-09] [-5.00966894e-09 1.55403122e-09 -4.59304563e-09] [-5.00966894e-09 -1.55403122e-09 4.59304563e-09] [ 5.00966894e-09 1.55403122e-09 4.59304563e-09] [ 5.00966894e-09 -1.55403122e-09 -4.59304563e-09] [-5.00966894e-09 1.55403122e-09 -4.59304563e-09] [-5.00966894e-09 -1.55403122e-09 4.59304563e-09] [ 5.00966894e-09 1.55403122e-09 4.59304563e-09]] stress = [ 2.23384676e-10 3.75102553e-10 6.34909769e-11 -7.58214045e-42 0.00000000e+00 0.00000000e+00] energy per atom = -6.897775057048995 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0