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 15:12:16 -1106.954547 1.656849 BFGS: 1 15:12:17 -1109.131272 0.846134 BFGS: 2 15:12:17 -1110.549996 0.757336 BFGS: 3 15:12:18 -1111.157822 0.745708 BFGS: 4 15:12:18 -1112.159467 0.775683 BFGS: 5 15:12:18 -1112.953689 0.592399 BFGS: 6 15:12:19 -1113.529247 0.481012 BFGS: 7 15:12:19 -1113.818666 0.396651 BFGS: 8 15:12:19 -1114.013537 0.401575 BFGS: 9 15:12:20 -1114.242491 0.333138 BFGS: 10 15:12:20 -1114.407910 0.269078 BFGS: 11 15:12:21 -1114.570028 0.263072 BFGS: 12 15:12:21 -1114.768262 0.481600 BFGS: 13 15:12:21 -1114.985169 0.641003 BFGS: 14 15:12:21 -1115.218757 0.760350 BFGS: 15 15:12:21 -1115.463949 0.863825 BFGS: 16 15:12:21 -1115.717596 0.958655 BFGS: 17 15:12:22 -1115.980054 1.036046 BFGS: 18 15:12:22 -1116.256411 1.072529 BFGS: 19 15:12:23 -1116.557452 1.028407 BFGS: 20 15:12:23 -1116.895442 0.840341 BFGS: 21 15:12:23 -1117.254228 0.431117 BFGS: 22 15:12:23 -1117.582381 1.451730 BFGS: 23 15:12:23 -1118.659683 9.505851 BFGS: 24 15:12:23 -1121.568402 20.187432 BFGS: 25 15:12:23 -1121.812572 16.774967 BFGS: 26 15:12:24 -1122.613993 19.519100 BFGS: 27 15:12:24 -1122.886696 19.145458 BFGS: 28 15:12:25 -1123.564154 18.055618 BFGS: 29 15:12:25 -1124.045553 17.180707 BFGS: 30 15:12:25 -1124.470260 16.410111 BFGS: 31 15:12:25 -1125.160085 15.678342 BFGS: 32 15:12:25 -1133.369033 14.936533 BFGS: 33 15:12:25 -1145.691141 14.781004 BFGS: 34 15:12:26 -1148.784003 13.695932 BFGS: 35 15:12:26 -1150.535887 13.166090 BFGS: 36 15:12:26 -1151.767911 12.691950 BFGS: 37 15:12:27 -1152.870657 12.146930 BFGS: 38 15:12:27 -1153.937874 11.624873 BFGS: 39 15:12:27 -1154.993611 11.118139 BFGS: 40 15:12:27 -1156.044990 10.622839 BFGS: 41 15:12:27 -1157.093616 10.138227 BFGS: 42 15:12:28 -1158.138988 9.664714 BFGS: 43 15:12:28 -1159.179680 9.203068 BFGS: 44 15:12:28 -1160.213798 8.754070 BFGS: 45 15:12:28 -1161.239156 8.318392 BFGS: 46 15:12:28 -1162.253341 7.896552 BFGS: 47 15:12:28 -1163.253727 7.488912 BFGS: 48 15:12:28 -1164.237468 7.095689 BFGS: 49 15:12:29 -1165.201479 6.716965 BFGS: 50 15:12:29 -1166.142430 6.352705 BFGS: 51 15:12:29 -1167.056744 6.002765 BFGS: 52 15:12:29 -1167.940604 5.666902 BFGS: 53 15:12:30 -1168.789988 5.344791 BFGS: 54 15:12:30 -1169.600709 5.036036 BFGS: 55 15:12:30 -1170.368488 4.740187 BFGS: 56 15:12:30 -1171.089044 4.456769 BFGS: 57 15:12:31 -1171.758213 4.185308 BFGS: 58 15:12:31 -1172.372093 3.925372 BFGS: 59 15:12:31 -1172.927226 3.676622 BFGS: 60 15:12:31 -1173.420826 3.438873 BFGS: 61 15:12:31 -1173.851065 3.212181 BFGS: 62 15:12:32 -1174.217455 2.996962 BFGS: 63 15:12:32 -1174.521373 2.794160 BFGS: 64 15:12:32 -1174.766829 2.605520 BFGS: 65 15:12:32 -1174.961664 2.434078 BFGS: 66 15:12:33 -1175.119360 2.285118 BFGS: 67 15:12:33 -1175.261015 2.168231 BFGS: 68 15:12:33 -1175.398646 2.110831 BFGS: 69 15:12:33 -1175.559850 2.110687 BFGS: 70 15:12:34 -1175.729779 2.163572 BFGS: 71 15:12:34 -1175.883203 2.225157 BFGS: 72 15:12:34 -1175.994503 2.244135 BFGS: 73 15:12:34 -1176.083792 2.229380 BFGS: 74 15:12:35 -1176.161417 2.195750 BFGS: 75 15:12:35 -1176.231903 2.152526 BFGS: 76 15:12:35 -1176.297464 2.105051 BFGS: 77 15:12:35 -1176.359325 2.056385 BFGS: 78 15:12:36 -1176.418202 2.008256 BFGS: 79 15:12:36 -1176.474510 1.961611 BFGS: 80 15:12:36 -1176.528471 1.916957 BFGS: 81 15:12:37 -1176.580179 1.874550 BFGS: 82 15:12:37 -1176.629654 1.834513 BFGS: 83 15:12:37 -1176.676884 1.796896 BFGS: 84 15:12:38 -1176.721848 1.761718 BFGS: 85 15:12:38 -1176.764546 1.728977 BFGS: 86 15:12:38 -1176.805010 1.698665 BFGS: 87 15:12:39 -1176.843320 1.670769 BFGS: 88 15:12:39 -1176.879602 1.645274 BFGS: 89 15:12:39 -1176.914033 1.622159 BFGS: 90 15:12:40 -1176.946825 1.601397 BFGS: 91 15:12:40 -1176.978219 1.582955 BFGS: 92 15:12:40 -1177.008470 1.566792 BFGS: 93 15:12:40 -1177.037830 1.552853 BFGS: 94 15:12:41 -1177.066537 1.541077 BFGS: 95 15:12:41 -1177.094805 1.531386 BFGS: 96 15:12:41 -1177.122816 1.523693 BFGS: 97 15:12:41 -1177.150721 1.517893 BFGS: 98 15:12:42 -1177.178639 1.513869 BFGS: 99 15:12:42 -1177.206661 1.511487 BFGS: 100 15:12:42 -1177.234852 1.510596 BFGS: 101 15:12:43 -1177.265079 1.511030 BFGS: 102 15:12:43 -1177.293392 1.517799 BFGS: 103 15:12:44 -1177.322568 1.525379 BFGS: 104 15:12:45 -1177.355132 1.531547 BFGS: 105 15:12:46 -1177.394997 1.535894 BFGS: 106 15:12:47 -1177.428683 1.542224 BFGS: 107 15:12:47 -1177.462955 1.547715 BFGS: 108 15:12:48 -1177.497139 1.552996 BFGS: 109 15:12:49 -1177.531467 1.557972 BFGS: 110 15:12:49 -1177.565977 1.562674 BFGS: 111 15:12:50 -1177.600698 1.567113 BFGS: 112 15:12:50 -1177.635639 1.571303 BFGS: 113 15:12:51 -1177.670804 1.575257 BFGS: 114 15:12:51 -1177.706189 1.578989 BFGS: 115 15:12:52 -1177.741786 1.582509 BFGS: 116 15:12:52 -1177.777588 1.585829 BFGS: 117 15:12:53 -1177.813583 1.588960 BFGS: 118 15:12:53 -1177.849762 1.591912 BFGS: 119 15:12:53 -1177.886113 1.594693 BFGS: 120 15:12:54 -1177.922625 1.597313 BFGS: 121 15:12:55 -1177.959287 1.599779 BFGS: 122 15:12:55 -1177.996088 1.602099 BFGS: 123 15:12:56 -1178.033017 1.604280 BFGS: 124 15:12:57 -1178.070063 1.606328 BFGS: 125 15:12:57 -1178.107218 1.608251 BFGS: 126 15:12:57 -1178.144471 1.610054 BFGS: 127 15:12:58 -1178.181814 1.611742 BFGS: 128 15:12:58 -1178.219237 1.613320 BFGS: 129 15:12:58 -1178.256733 1.614795 BFGS: 130 15:12:59 -1178.294294 1.616169 BFGS: 131 15:12:59 -1178.331912 1.617448 BFGS: 132 15:12:59 -1178.369582 1.618635 BFGS: 133 15:13:00 -1178.407295 1.619735 BFGS: 134 15:13:00 -1178.445047 1.620750 BFGS: 135 15:13:00 -1178.482832 1.621684 BFGS: 136 15:13:01 -1178.520644 1.622540 BFGS: 137 15:13:01 -1178.558480 1.623321 BFGS: 138 15:13:02 -1178.596333 1.624030 BFGS: 139 15:13:02 -1178.634200 1.624668 BFGS: 140 15:13:02 -1178.672078 1.625238 BFGS: 141 15:13:03 -1178.709962 1.625743 BFGS: 142 15:13:03 -1178.747849 1.626184 BFGS: 143 15:13:03 -1178.785737 1.626563 BFGS: 144 15:13:04 -1178.823623 1.626882 BFGS: 145 15:13:04 -1178.861503 1.627141 BFGS: 146 15:13:05 -1178.899377 1.627343 BFGS: 147 15:13:05 -1178.937242 1.627489 BFGS: 148 15:13:06 -1178.975096 1.627579 BFGS: 149 15:13:06 -1179.012938 1.627616 BFGS: 150 15:13:07 -1179.050767 1.627598 BFGS: 151 15:13:07 -1179.088580 1.627528 BFGS: 152 15:13:08 -1179.126379 1.627406 BFGS: 153 15:13:08 -1179.164161 1.627232 BFGS: 154 15:13:09 -1179.201927 1.627007 BFGS: 155 15:13:09 -1179.239676 1.626731 BFGS: 156 15:13:09 -1179.277408 1.626404 BFGS: 157 15:13:10 -1179.315123 1.626027 BFGS: 158 15:13:10 -1179.352823 1.625599 BFGS: 159 15:13:10 -1179.390508 1.625119 BFGS: 160 15:13:11 -1179.428178 1.624589 BFGS: 161 15:13:11 -1179.465837 1.624006 BFGS: 162 15:13:11 -1179.503484 1.623371 BFGS: 163 15:13:12 -1179.541123 1.622683 BFGS: 164 15:13:12 -1179.578757 1.621940 BFGS: 165 15:13:13 -1179.616389 1.621142 BFGS: 166 15:13:13 -1179.654023 1.620286 BFGS: 167 15:13:13 -1179.691663 1.619371 BFGS: 168 15:13:14 -1179.729317 1.618395 BFGS: 169 15:13:14 -1179.766990 1.617356 BFGS: 170 15:13:14 -1179.804692 1.616249 BFGS: 171 15:13:15 -1179.842434 1.615071 BFGS: 172 15:13:15 -1179.880227 1.613818 BFGS: 173 15:13:16 -1179.918088 1.612483 BFGS: 174 15:13:16 -1179.956039 1.611059 BFGS: 175 15:13:16 -1179.994103 1.609538 BFGS: 176 15:13:17 -1180.032317 1.607908 BFGS: 177 15:13:17 -1180.070726 1.606151 BFGS: 178 15:13:17 -1180.109396 1.604247 BFGS: 179 15:13:17 -1180.148424 1.602163 BFGS: 180 15:13:18 -1180.187960 1.599847 BFGS: 181 15:13:18 -1180.228273 1.597214 BFGS: 182 15:13:18 -1180.269908 1.594085 BFGS: 183 15:13:19 -1180.314368 1.589990 BFGS: 184 15:13:19 -1180.371010 1.582161 BFGS: 185 15:13:19 -1180.422186 1.576347 BFGS: 186 15:13:20 -1180.580712 1.778812 BFGS: 187 15:13:20 -1181.442159 3.958860 BFGS: 188 15:13:20 -1182.231282 4.859313 BFGS: 189 15:13:21 -1182.878308 5.360602 BFGS: 190 15:13:21 -1183.346094 5.646089 BFGS: 191 15:13:21 -1183.763722 5.864870 BFGS: 192 15:13:22 -1184.172612 6.048462 BFGS: 193 15:13:22 -1184.582854 6.203187 BFGS: 194 15:13:22 -1184.996591 6.330852 BFGS: 195 15:13:23 -1185.413817 6.432638 BFGS: 196 15:13:23 -1185.833905 6.509816 BFGS: 197 15:13:24 -1186.256103 6.563820 BFGS: 198 15:13:24 -1186.679735 6.596193 BFGS: 199 15:13:24 -1187.104275 6.608513 BFGS: 200 15:13:25 -1187.529362 6.602331 BFGS: 201 15:13:25 -1187.954800 6.579135 BFGS: 202 15:13:25 -1188.380540 6.540325 BFGS: 203 15:13:26 -1188.806656 6.487206 BFGS: 204 15:13:27 -1189.233325 6.420989 BFGS: 205 15:13:27 -1189.660811 6.342795 BFGS: 206 15:13:28 -1190.089446 6.253666 BFGS: 207 15:13:28 -1190.519618 6.154573 BFGS: 208 15:13:28 -1190.951756 6.046436 BFGS: 209 15:13:29 -1191.386325 5.930127 BFGS: 210 15:13:29 -1191.823816 5.806492 BFGS: 211 15:13:30 -1192.264739 5.676358 BFGS: 212 15:13:30 -1192.709617 5.540544 BFGS: 213 15:13:30 -1193.158980 5.399879 BFGS: 214 15:13:31 -1193.613363 5.255208 BFGS: 215 15:13:31 -1194.073296 5.107406 BFGS: 216 15:13:32 -1194.539299 4.957387 BFGS: 217 15:13:32 -1195.011878 4.806116 BFGS: 218 15:13:33 -1195.491517 4.654616 BFGS: 219 15:13:33 -1195.978671 4.503978 BFGS: 220 15:13:34 -1196.473755 4.355368 BFGS: 221 15:13:34 -1196.977137 4.210028 BFGS: 222 15:13:35 -1197.489130 4.069283 BFGS: 223 15:13:35 -1198.009974 3.934534 BFGS: 224 15:13:36 -1198.539834 3.807294 BFGS: 225 15:13:36 -1199.078757 3.689219 BFGS: 226 15:13:36 -1199.626623 3.582021 BFGS: 227 15:13:37 -1200.183176 3.487429 BFGS: 228 15:13:37 -1200.747974 3.407113 BFGS: 229 15:13:37 -1201.320400 3.342592 BFGS: 230 15:13:38 -1201.899635 3.295089 BFGS: 231 15:13:38 -1202.484662 3.265353 BFGS: 232 15:13:38 -1203.074265 3.253418 BFGS: 233 15:13:38 -1203.666848 3.258133 BFGS: 234 15:13:39 -1204.315278 3.282265 BFGS: 235 15:13:39 -1205.053750 3.320979 BFGS: 236 15:13:39 -1205.908084 3.368078 BFGS: 237 15:13:39 -1206.870345 3.413689 BFGS: 238 15:13:40 -1207.924378 3.456853 BFGS: 239 15:13:40 -1209.053912 3.495879 BFGS: 240 15:13:40 -1210.240381 3.529145 BFGS: 241 15:13:41 -1211.461508 3.554984 BFGS: 242 15:13:41 -1212.691454 3.572119 BFGS: 243 15:13:41 -1213.898738 3.579803 BFGS: 244 15:13:42 -1215.082755 3.578906 BFGS: 245 15:13:42 -1216.243076 3.567941 BFGS: 246 15:13:43 -1217.379412 3.546612 BFGS: 247 15:13:43 -1218.490693 3.514668 BFGS: 248 15:13:43 -1219.889390 7.886432 BFGS: 249 15:13:44 -1221.819978 10.416433 BFGS: 250 15:13:44 -1224.771598 17.647299 BFGS: 251 15:13:45 -1234.885190 27.235567 BFGS: 252 15:13:45 -1246.807872 29.764723 BFGS: 253 15:13:45 -1261.204990 26.702421 BFGS: 254 15:13:46 -1277.427509 17.329610 BFGS: 255 15:13:46 -1289.406430 7.792405 BFGS: 256 15:13:46 -1295.635042 3.049676 BFGS: 257 15:13:47 -1297.946420 1.208084 BFGS: 258 15:13:47 -1298.839209 1.458946 BFGS: 259 15:13:47 -1299.335969 1.585172 BFGS: 260 15:13:48 -1299.619008 1.798110 BFGS: 261 15:13:48 -1299.784057 1.916807 BFGS: 262 15:13:48 -1299.929961 2.040742 BFGS: 263 15:13:49 -1300.159740 2.236982 BFGS: 264 15:13:49 -1300.428987 2.553101 BFGS: 265 15:13:49 -1300.863511 2.844708 BFGS: 266 15:13:50 -1301.416309 6.256462 BFGS: 267 15:13:50 -1302.150405 10.606961 BFGS: 268 15:13:50 -1302.656401 14.369996 BFGS: 269 15:13:51 -1304.145211 16.081933 BFGS: 270 15:13:51 -1306.531416 17.696962 BFGS: 271 15:13:51 -1309.278819 16.893571 BFGS: 272 15:13:51 -1311.175944 12.419094 BFGS: 273 15:13:52 -1314.142589 11.509469 BFGS: 274 15:13:52 -1316.885546 10.901352 BFGS: 275 15:13:52 -1319.468664 10.139423 BFGS: 276 15:13:52 -1323.159131 8.481996 BFGS: 277 15:13:53 -1327.589943 6.293576 BFGS: 278 15:13:53 -1329.018700 5.836022 BFGS: 279 15:13:53 -1329.991512 5.046460 BFGS: 280 15:13:54 -1330.924456 3.999262 BFGS: 281 15:13:54 -1331.316727 3.568962 BFGS: 282 15:13:54 -1331.864549 3.047759 BFGS: 283 15:13:54 -1332.266114 2.564728 BFGS: 284 15:13:55 -1332.571744 2.386572 BFGS: 285 15:13:55 -1332.811089 2.524997 BFGS: 286 15:13:55 -1332.970124 2.700991 BFGS: 287 15:13:56 -1333.142726 3.009808 BFGS: 288 15:13:56 -1333.242890 3.191911 BFGS: 289 15:13:57 -1333.332396 3.217913 BFGS: 290 15:13:57 -1333.407485 3.131039 BFGS: 291 15:13:57 -1333.474238 3.008253 BFGS: 292 15:13:58 -1333.518194 2.924145 BFGS: 293 15:13:58 -1333.537507 2.912550 BFGS: 294 15:13:58 -1333.551404 2.928586 BFGS: 295 15:13:59 -1333.577034 2.964748 BFGS: 296 15:13:59 -1333.626627 3.019690 BFGS: 297 15:13:59 -1333.707684 3.068419 BFGS: 298 15:13:59 -1333.800227 3.049750 BFGS: 299 15:14:00 -1333.874493 2.936235 BFGS: 300 15:14:00 -1333.929121 2.761680 BFGS: 301 15:14:00 -1333.974029 2.558154 BFGS: 302 15:14:00 -1334.012323 2.382032 BFGS: 303 15:14:01 -1334.038894 2.314732 BFGS: 304 15:14:01 -1334.054604 2.324067 BFGS: 305 15:14:01 -1334.071434 2.352776 BFGS: 306 15:14:02 -1334.098640 2.401620 BFGS: 307 15:14:02 -1334.139015 2.460328 BFGS: 308 15:14:02 -1334.198456 2.515655 BFGS: 309 15:14:02 -1334.282472 2.553023 BFGS: 310 15:14:03 -1334.375306 2.568482 BFGS: 311 15:14:03 -1334.474514 2.573646 BFGS: 312 15:14:03 -1334.576406 2.572929 BFGS: 313 15:14:04 -1334.678739 2.567664 BFGS: 314 15:14:04 -1334.780265 2.558181 BFGS: 315 15:14:04 -1334.880296 2.544539 BFGS: 316 15:14:04 -1334.978489 2.526789 BFGS: 317 15:14:05 -1335.074730 2.505050 BFGS: 318 15:14:05 -1335.169055 2.479501 BFGS: 319 15:14:05 -1335.261588 2.450363 BFGS: 320 15:14:05 -1335.352494 2.417874 BFGS: 321 15:14:06 -1335.441945 2.382270 BFGS: 322 15:14:06 -1335.530088 2.343764 BFGS: 323 15:14:06 -1335.616921 2.302276 BFGS: 324 15:14:07 -1335.702470 2.257583 BFGS: 325 15:14:08 -1335.787045 2.209922 BFGS: 326 15:14:08 -1335.871032 2.159760 BFGS: 327 15:14:08 -1335.954651 2.107410 BFGS: 328 15:14:09 -1336.037950 2.053011 BFGS: 329 15:14:09 -1336.120916 1.996690 BFGS: 330 15:14:09 -1336.203514 1.938575 BFGS: 331 15:14:10 -1336.285693 1.878788 BFGS: 332 15:14:10 -1336.367395 1.817443 BFGS: 333 15:14:10 -1336.448552 1.754647 BFGS: 334 15:14:11 -1336.529089 1.690504 BFGS: 335 15:14:11 -1336.608924 1.625111 BFGS: 336 15:14:11 -1336.687967 1.558566 BFGS: 337 15:14:12 -1336.766120 1.490967 BFGS: 338 15:14:12 -1336.843278 1.422410 BFGS: 339 15:14:12 -1336.919329 1.352995 BFGS: 340 15:14:12 -1336.994150 1.282827 BFGS: 341 15:14:13 -1337.067611 1.212010 BFGS: 342 15:14:13 -1337.139575 1.140658 BFGS: 343 15:14:13 -1337.209889 1.068886 BFGS: 344 15:14:14 -1337.278396 0.996814 BFGS: 345 15:14:14 -1337.344922 0.924565 BFGS: 346 15:14:14 -1337.409280 0.852257 BFGS: 347 15:14:15 -1337.471269 0.780000 BFGS: 348 15:14:15 -1337.530669 0.707884 BFGS: 349 15:14:15 -1337.587234 0.635955 BFGS: 350 15:14:16 -1337.640692 0.564188 BFGS: 351 15:14:16 -1337.690727 0.492437 BFGS: 352 15:14:16 -1337.736967 0.420359 BFGS: 353 15:14:17 -1337.778953 0.347309 BFGS: 354 15:14:17 -1337.816089 0.272211 BFGS: 355 15:14:17 -1337.847576 0.194318 BFGS: 356 15:14:18 -1337.872328 0.119127 BFGS: 357 15:14:18 -1337.888640 0.122272 BFGS: 358 15:14:19 -1337.893377 0.124078 BFGS: 359 15:14:19 -1337.894834 0.124283 BFGS: 360 15:14:19 -1337.897463 0.124514 BFGS: 361 15:14:19 -1337.897959 0.124721 BFGS: 362 15:14:20 -1337.898122 0.125007 BFGS: 363 15:14:20 -1337.898219 0.125275 BFGS: 364 15:14:20 -1337.898328 0.125572 BFGS: 365 15:14:21 -1337.898396 0.125571 BFGS: 366 15:14:21 -1337.898447 0.125288 BFGS: 367 15:14:21 -1337.898502 0.124753 BFGS: 368 15:14:22 -1337.898578 0.123915 BFGS: 369 15:14:22 -1337.898684 0.122906 BFGS: 370 15:14:22 -1337.898852 0.121798 BFGS: 371 15:14:22 -1337.899174 0.120522 BFGS: 372 15:14:23 -1337.899899 0.118833 BFGS: 373 15:14:23 -1337.901659 0.116278 BFGS: 374 15:14:23 -1337.906039 0.111925 BFGS: 375 15:14:24 -1337.912784 0.107368 BFGS: 376 15:14:24 -1337.920378 0.103560 BFGS: 377 15:14:24 -1337.928670 0.100155 BFGS: 378 15:14:25 -1337.937461 0.096999 BFGS: 379 15:14:25 -1337.946601 0.096423 BFGS: 380 15:14:25 -1337.955976 0.096394 BFGS: 381 15:14:26 -1337.965497 0.095818 BFGS: 382 15:14:26 -1337.975093 0.094818 BFGS: 383 15:14:26 -1337.984700 0.093482 BFGS: 384 15:14:27 -1337.994267 0.091875 BFGS: 385 15:14:27 -1338.003749 0.090051 BFGS: 386 15:14:27 -1338.013108 0.088052 BFGS: 387 15:14:28 -1338.022310 0.086488 BFGS: 388 15:14:28 -1338.031330 0.084679 BFGS: 389 15:14:28 -1338.040143 0.082669 BFGS: 390 15:14:29 -1338.048731 0.080494 BFGS: 391 15:14:29 -1338.057078 0.078183 BFGS: 392 15:14:30 -1338.065173 0.075763 BFGS: 393 15:14:30 -1338.073005 0.073253 BFGS: 394 15:14:31 -1338.080565 0.070670 BFGS: 395 15:14:31 -1338.087847 0.068027 BFGS: 396 15:14:31 -1338.094846 0.065335 BFGS: 397 15:14:32 -1338.101558 0.062604 BFGS: 398 15:14:32 -1338.107978 0.059840 BFGS: 399 15:14:32 -1338.114106 0.057051 BFGS: 400 15:14:33 -1338.119937 0.054240 BFGS: 401 15:14:33 -1338.125472 0.051412 BFGS: 402 15:14:33 -1338.130707 0.048570 BFGS: 403 15:14:33 -1338.135644 0.045717 BFGS: 404 15:14:34 -1338.140279 0.042855 BFGS: 405 15:14:34 -1338.144614 0.039985 BFGS: 406 15:14:34 -1338.148646 0.037110 BFGS: 407 15:14:34 -1338.152377 0.034230 BFGS: 408 15:14:35 -1338.155806 0.031346 BFGS: 409 15:14:35 -1338.158932 0.028460 BFGS: 410 15:14:35 -1338.161755 0.025571 BFGS: 411 15:14:36 -1338.164275 0.022680 BFGS: 412 15:14:36 -1338.166493 0.019788 BFGS: 413 15:14:36 -1338.168407 0.016895 BFGS: 414 15:14:37 -1338.170019 0.014001 BFGS: 415 15:14:37 -1338.171327 0.011106 BFGS: 416 15:14:37 -1338.172332 0.008211 BFGS: 417 15:14:38 -1338.173035 0.005313 BFGS: 418 15:14:38 -1338.173433 0.002413 BFGS: 419 15:14:38 -1338.173534 0.000100 BFGS: 420 15:14:39 -1338.173534 0.000061 BFGS: 421 15:14:39 -1338.173534 0.000024 BFGS: 422 15:14:39 -1338.173534 0.000018 BFGS: 423 15:14:40 -1338.173534 0.000007 BFGS: 424 15:14:40 -1338.173534 0.000003 BFGS: 425 15:14:41 -1338.173534 0.000001 BFGS: 426 15:14:41 -1338.173534 0.000000 BFGS: 427 15:14:41 -1338.173534 0.000000 BFGS: 428 15:14:41 -1338.173534 0.000000 BFGS: 429 15:14:42 -1338.173534 0.000000 BFGS: 430 15:14:42 -1338.173534 0.000000 Minimization converged after 430 steps. Maximum force component: 4.512259283135334e-09 eV/Angstrom Maximum stress component: 1.0242225126198857e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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 = [[6.63514288e-02 9.33648571e-01 1.51220041e-01] [6.63514288e-02 1.32702858e-01 1.51220041e-01] [8.67297142e-01 9.33648571e-01 1.51220041e-01] [9.33648571e-01 6.63514288e-02 8.48779959e-01] [1.32702858e-01 6.63514288e-02 8.48779959e-01] [9.33648571e-01 8.67297142e-01 8.48779959e-01] [7.33018095e-01 2.66981905e-01 4.84553374e-01] [7.33018095e-01 4.66036191e-01 4.84553374e-01] [5.33963809e-01 2.66981905e-01 4.84553374e-01] [6.00315238e-01 3.99684762e-01 1.82113292e-01] [7.99369524e-01 3.99684762e-01 1.82113292e-01] [6.00315238e-01 2.00630476e-01 1.82113292e-01] [3.99684762e-01 6.00315238e-01 8.17886708e-01] [3.99684762e-01 7.99369524e-01 8.17886708e-01] [2.00630476e-01 6.00315238e-01 8.17886708e-01] [2.66981905e-01 7.33018095e-01 5.15446626e-01] [4.66036191e-01 7.33018095e-01 5.15446626e-01] [2.66981905e-01 5.33963809e-01 5.15446626e-01] [1.79271475e-01 8.20728525e-01 1.63911494e-01] [1.79271475e-01 3.58542951e-01 1.63911494e-01] [6.41457049e-01 8.20728525e-01 1.63911494e-01] [8.20728525e-01 1.79271475e-01 8.36088506e-01] [3.58542951e-01 1.79271475e-01 8.36088506e-01] [8.20728525e-01 6.41457049e-01 8.36088506e-01] [8.45938142e-01 1.54061858e-01 4.97244827e-01] [8.45938142e-01 6.91876284e-01 4.97244827e-01] [3.08123716e-01 1.54061858e-01 4.97244827e-01] [4.87395191e-01 5.12604809e-01 1.69421839e-01] [2.52096172e-02 5.12604809e-01 1.69421839e-01] [4.87395191e-01 9.74790383e-01 1.69421839e-01] [5.12604809e-01 4.87395191e-01 8.30578161e-01] [5.12604809e-01 2.52096172e-02 8.30578161e-01] [9.74790383e-01 4.87395191e-01 8.30578161e-01] [1.54061858e-01 8.45938142e-01 5.02755173e-01] [6.91876284e-01 8.45938142e-01 5.02755173e-01] [1.54061858e-01 3.08123716e-01 5.02755173e-01] [6.99888256e-01 1.19416249e-01 1.50063166e-01] [8.80583751e-01 5.80472007e-01 1.50063166e-01] [4.19527993e-01 3.00111744e-01 1.50063166e-01] [1.19416249e-01 6.99888256e-01 8.49936834e-01] [5.80472007e-01 8.80583751e-01 8.49936834e-01] [3.00111744e-01 4.19527993e-01 8.49936834e-01] [3.66554923e-01 4.52749583e-01 4.83396499e-01] [5.47250417e-01 9.13805340e-01 4.83396499e-01] [8.61946598e-02 6.33445077e-01 4.83396499e-01] [7.86082916e-01 3.32215894e-02 1.83270167e-01] [2.47138674e-01 2.13917084e-01 1.83270167e-01] [9.66778411e-01 7.52861326e-01 1.83270167e-01] [3.32215894e-02 7.86082916e-01 8.16729833e-01] [2.13917084e-01 2.47138674e-01 8.16729833e-01] [7.52861326e-01 9.66778411e-01 8.16729833e-01] [4.52749583e-01 3.66554923e-01 5.16603501e-01] [9.13805340e-01 5.47250417e-01 5.16603501e-01] [6.33445077e-01 8.61946598e-02 5.16603501e-01] [3.00111744e-01 8.80583751e-01 8.49936834e-01] [1.19416249e-01 4.19527993e-01 8.49936834e-01] [5.80472007e-01 6.99888256e-01 8.49936834e-01] [8.80583751e-01 3.00111744e-01 1.50063166e-01] [4.19527993e-01 1.19416249e-01 1.50063166e-01] [6.99888256e-01 5.80472007e-01 1.50063166e-01] [9.66778411e-01 2.13917084e-01 1.83270167e-01] [7.86082916e-01 7.52861326e-01 1.83270167e-01] [2.47138674e-01 3.32215894e-02 1.83270167e-01] [5.47250417e-01 6.33445077e-01 4.83396499e-01] [8.61946598e-02 4.52749583e-01 4.83396499e-01] [3.66554923e-01 9.13805340e-01 4.83396499e-01] [6.33445077e-01 5.47250417e-01 5.16603501e-01] [4.52749583e-01 8.61946598e-02 5.16603501e-01] [9.13805340e-01 3.66554923e-01 5.16603501e-01] [2.13917084e-01 9.66778411e-01 8.16729833e-01] [7.52861326e-01 7.86082916e-01 8.16729833e-01] [3.32215894e-02 2.47138674e-01 8.16729833e-01] [6.15740653e-01 5.77666254e-02 9.72408802e-02] [9.42233375e-01 5.57974028e-01 9.72408802e-02] [4.42025972e-01 3.84259347e-01 9.72408802e-02] [5.77666254e-02 6.15740653e-01 9.02759120e-01] [5.57974028e-01 9.42233375e-01 9.02759120e-01] [3.84259347e-01 4.42025972e-01 9.02759120e-01] [2.82407320e-01 3.91099959e-01 4.30574214e-01] [6.08900041e-01 8.91307361e-01 4.30574214e-01] [1.08692639e-01 7.17592680e-01 4.30574214e-01] [7.24433292e-01 9.49073986e-01 2.36092453e-01] [2.24640694e-01 2.75566708e-01 2.36092453e-01] [5.09260135e-02 7.75359306e-01 2.36092453e-01] [9.49073986e-01 7.24433292e-01 7.63907547e-01] [2.75566708e-01 2.24640694e-01 7.63907547e-01] [7.75359306e-01 5.09260135e-02 7.63907547e-01] [3.91099959e-01 2.82407320e-01 5.69425786e-01] [8.91307361e-01 6.08900041e-01 5.69425786e-01] [7.17592680e-01 1.08692639e-01 5.69425786e-01] [3.84259347e-01 9.42233375e-01 9.02759120e-01] [5.77666254e-02 4.42025972e-01 9.02759120e-01] [5.57974028e-01 6.15740653e-01 9.02759120e-01] [9.42233375e-01 3.84259347e-01 9.72408802e-02] [4.42025972e-01 5.77666254e-02 9.72408802e-02] [6.15740653e-01 5.57974028e-01 9.72408802e-02] [5.09260135e-02 2.75566708e-01 2.36092453e-01] [7.24433292e-01 7.75359306e-01 2.36092453e-01] [2.24640694e-01 9.49073986e-01 2.36092453e-01] [6.08900041e-01 7.17592680e-01 4.30574214e-01] [1.08692639e-01 3.91099959e-01 4.30574214e-01] [2.82407320e-01 8.91307361e-01 4.30574214e-01] [7.17592680e-01 6.08900041e-01 5.69425786e-01] [3.91099959e-01 1.08692639e-01 5.69425786e-01] [8.91307361e-01 2.82407320e-01 5.69425786e-01] [2.75566708e-01 5.09260135e-02 7.63907547e-01] [7.75359306e-01 7.24433292e-01 7.63907547e-01] [9.49073986e-01 2.24640694e-01 7.63907547e-01] [5.25549405e-01 6.64255989e-01 1.20605231e-01] [3.35744011e-01 8.61293417e-01 1.20605231e-01] [1.38706583e-01 4.74450595e-01 1.20605231e-01] [6.64255989e-01 5.25549405e-01 8.79394769e-01] [8.61293417e-01 3.35744011e-01 8.79394769e-01] [4.74450595e-01 1.38706583e-01 8.79394769e-01] [1.92216072e-01 9.97589322e-01 4.53938564e-01] [2.41067815e-03 1.94626750e-01 4.53938564e-01] [8.05373250e-01 8.07783928e-01 4.53938564e-01] [3.30922655e-01 8.58882739e-01 2.12728102e-01] [5.27960084e-01 6.69077345e-01 2.12728102e-01] [1.41117261e-01 4.72039916e-01 2.12728102e-01] [8.58882739e-01 3.30922655e-01 7.87271898e-01] [6.69077345e-01 5.27960084e-01 7.87271898e-01] [4.72039916e-01 1.41117261e-01 7.87271898e-01] [9.97589322e-01 1.92216072e-01 5.46061436e-01] [1.94626750e-01 2.41067815e-03 5.46061436e-01] [8.07783928e-01 8.05373250e-01 5.46061436e-01] [4.74450595e-01 3.35744011e-01 8.79394769e-01] [6.64255989e-01 1.38706583e-01 8.79394769e-01] [8.61293417e-01 5.25549405e-01 8.79394769e-01] [3.35744011e-01 4.74450595e-01 1.20605231e-01] [1.38706583e-01 6.64255989e-01 1.20605231e-01] [5.25549405e-01 8.61293417e-01 1.20605231e-01] [1.41117261e-01 6.69077345e-01 2.12728102e-01] [3.30922655e-01 4.72039916e-01 2.12728102e-01] [5.27960084e-01 8.58882739e-01 2.12728102e-01] [2.41067815e-03 8.07783928e-01 4.53938564e-01] [8.05373250e-01 9.97589322e-01 4.53938564e-01] [1.92216072e-01 1.94626750e-01 4.53938564e-01] [8.07783928e-01 2.41067815e-03 5.46061436e-01] [9.97589322e-01 8.05373250e-01 5.46061436e-01] [1.94626750e-01 1.92216072e-01 5.46061436e-01] [6.69077345e-01 1.41117261e-01 7.87271898e-01] [4.72039916e-01 3.30922655e-01 7.87271898e-01] [8.58882739e-01 5.27960084e-01 7.87271898e-01] [5.00842711e-01 8.33803509e-01 5.93178143e-02] [1.66196491e-01 6.67039202e-01 5.93178143e-02] [3.32960798e-01 4.99157289e-01 5.93178143e-02] [8.33803509e-01 5.00842711e-01 9.40682186e-01] [6.67039202e-01 1.66196491e-01 9.40682186e-01] [4.99157289e-01 3.32960798e-01 9.40682186e-01] [1.67509378e-01 1.67136843e-01 3.92651148e-01] [8.32863157e-01 3.72535445e-04 3.92651148e-01] [9.99627465e-01 8.32490622e-01 3.92651148e-01] [5.00470176e-01 8.34176045e-01 2.74015519e-01] [3.33705869e-01 4.99529824e-01 2.74015519e-01] [1.65823955e-01 6.66294131e-01 2.74015519e-01] [8.34176045e-01 5.00470176e-01 7.25984481e-01] [4.99529824e-01 3.33705869e-01 7.25984481e-01] [6.66294131e-01 1.65823955e-01 7.25984481e-01] [1.67136843e-01 1.67509378e-01 6.07348852e-01] [3.72535445e-04 8.32863157e-01 6.07348852e-01] [8.32490622e-01 9.99627465e-01 6.07348852e-01] [4.99157289e-01 1.66196491e-01 9.40682186e-01] [8.33803509e-01 3.32960798e-01 9.40682186e-01] [6.67039202e-01 5.00842711e-01 9.40682186e-01] [1.66196491e-01 4.99157289e-01 5.93178143e-02] [3.32960798e-01 8.33803509e-01 5.93178143e-02] [5.00842711e-01 6.67039202e-01 5.93178143e-02] [1.65823955e-01 4.99529824e-01 2.74015519e-01] [5.00470176e-01 6.66294131e-01 2.74015519e-01] [3.33705869e-01 8.34176045e-01 2.74015519e-01] [8.32863157e-01 8.32490622e-01 3.92651148e-01] [9.99627465e-01 1.67136843e-01 3.92651148e-01] [1.67509378e-01 3.72535445e-04 3.92651148e-01] [8.32490622e-01 8.32863157e-01 6.07348852e-01] [1.67136843e-01 9.99627465e-01 6.07348852e-01] [3.72535445e-04 1.67509378e-01 6.07348852e-01] [4.99529824e-01 1.65823955e-01 7.25984481e-01] [6.66294131e-01 5.00470176e-01 7.25984481e-01] [8.34176045e-01 3.33705869e-01 7.25984481e-01]] cellpar = Cell([[8.623842282819243, 4.208901361007698e-17, -2.420929253636766e-35], [-4.311921141409622, 7.468466495151783, -4.97575930785485e-35], [-8.760055786126262e-35, -2.2446953639766878e-34, 25.530191388672716]]) forces = [[-1.75341417e-09 1.01233414e-09 -2.05118380e-09] [ 2.71867902e-25 -2.02466829e-09 -2.05118380e-09] [ 1.75341417e-09 1.01233414e-09 -2.05118380e-09] [ 1.75341417e-09 -1.01233414e-09 2.05118380e-09] [-1.75341417e-09 -1.01233414e-09 2.05118380e-09] [ 1.41722404e-25 2.02466829e-09 2.05118380e-09] [-1.75341417e-09 1.01233414e-09 -2.05118380e-09] [-5.71438656e-25 -2.02466829e-09 -2.05118380e-09] [ 1.75341417e-09 1.01233414e-09 -2.05118380e-09] [ 1.75341417e-09 -1.01233414e-09 2.05118380e-09] [-1.75341417e-09 -1.01233414e-09 2.05118380e-09] [-6.50727489e-26 2.02466829e-09 2.05118380e-09] [-1.75341417e-09 1.01233414e-09 -2.05118380e-09] [-1.41722404e-25 -2.02466829e-09 -2.05118380e-09] [ 1.75341417e-09 1.01233414e-09 -2.05118380e-09] [ 1.75341417e-09 -1.01233414e-09 2.05118380e-09] [-1.75341417e-09 -1.01233414e-09 2.05118380e-09] [ 1.57848349e-25 2.02466829e-09 2.05118380e-09] [ 1.24859214e-09 -7.20875010e-10 -3.55003889e-09] [ 1.35273254e-25 1.44175002e-09 -3.55003889e-09] [-1.24859214e-09 -7.20875010e-10 -3.55003889e-09] [-1.24859214e-09 7.20875010e-10 3.55003889e-09] [ 1.24859214e-09 7.20875010e-10 3.55003889e-09] [-3.18756775e-26 -1.44175002e-09 3.55003889e-09] [ 1.24859214e-09 -7.20875010e-10 -3.55003889e-09] [ 3.18756775e-26 1.44175002e-09 -3.55003889e-09] [-1.24859214e-09 -7.20875010e-10 -3.55003889e-09] [-1.24859214e-09 7.20875010e-10 3.55003889e-09] [ 1.24859214e-09 7.20875010e-10 3.55003889e-09] [-1.43336227e-25 -1.44175002e-09 3.55003889e-09] [ 1.24859214e-09 -7.20875010e-10 -3.55003889e-09] [ 3.66257325e-25 1.44175002e-09 -3.55003889e-09] [-1.24859214e-09 -7.20875010e-10 -3.55003889e-09] [-1.24859214e-09 7.20875010e-10 3.55003889e-09] [ 1.24859214e-09 7.20875010e-10 3.55003889e-09] [-4.69654901e-25 -1.44175002e-09 3.55003889e-09] [ 3.60477319e-09 2.27811200e-09 3.49294683e-10] [-3.77528946e-09 1.98276916e-09 3.49294683e-10] [ 1.70516265e-10 -4.26088116e-09 3.49294683e-10] [ 1.70516265e-10 4.26088116e-09 -3.49294683e-10] [ 3.60477319e-09 -2.27811200e-09 -3.49294683e-10] [-3.77528946e-09 -1.98276916e-09 -3.49294683e-10] [ 3.60477319e-09 2.27811200e-09 3.49294683e-10] [-3.77528946e-09 1.98276916e-09 3.49294683e-10] [ 1.70516265e-10 -4.26088116e-09 3.49294683e-10] [ 1.70516265e-10 4.26088116e-09 -3.49294683e-10] [ 3.60477319e-09 -2.27811200e-09 -3.49294683e-10] [-3.77528946e-09 -1.98276916e-09 -3.49294683e-10] [ 3.60477319e-09 2.27811200e-09 3.49294683e-10] [-3.77528946e-09 1.98276916e-09 3.49294683e-10] [ 1.70516265e-10 -4.26088116e-09 3.49294683e-10] [ 1.70516265e-10 4.26088116e-09 -3.49294683e-10] [ 3.60477319e-09 -2.27811200e-09 -3.49294683e-10] [-3.77528946e-09 -1.98276916e-09 -3.49294683e-10] [-3.60477319e-09 -2.27811200e-09 -3.49294683e-10] [ 3.77528946e-09 -1.98276916e-09 -3.49294683e-10] [-1.70516265e-10 4.26088116e-09 -3.49294683e-10] [-1.70516265e-10 -4.26088116e-09 3.49294683e-10] [-3.60477319e-09 2.27811200e-09 3.49294683e-10] [ 3.77528946e-09 1.98276916e-09 3.49294683e-10] [-3.60477319e-09 -2.27811200e-09 -3.49294683e-10] [ 3.77528946e-09 -1.98276916e-09 -3.49294683e-10] [-1.70516265e-10 4.26088116e-09 -3.49294683e-10] [-1.70516265e-10 -4.26088116e-09 3.49294683e-10] [-3.60477319e-09 2.27811200e-09 3.49294683e-10] [ 3.77528946e-09 1.98276916e-09 3.49294683e-10] [-3.60477319e-09 -2.27811200e-09 -3.49294683e-10] [ 3.77528946e-09 -1.98276916e-09 -3.49294683e-10] [-1.70516265e-10 4.26088116e-09 -3.49294683e-10] [-1.70516265e-10 -4.26088116e-09 3.49294683e-10] [-3.60477319e-09 2.27811200e-09 3.49294683e-10] [ 3.77528946e-09 1.98276916e-09 3.49294683e-10] [ 4.56429218e-10 2.24206423e-10 -5.93522622e-10] [-4.22383067e-10 2.83176087e-10 -5.93522622e-10] [-3.40461515e-11 -5.07382509e-10 -5.93522622e-10] [-3.40461515e-11 5.07382509e-10 5.93522622e-10] [ 4.56429218e-10 -2.24206423e-10 5.93522622e-10] [-4.22383067e-10 -2.83176087e-10 5.93522622e-10] [ 4.56429218e-10 2.24206423e-10 -5.93522622e-10] [-4.22383067e-10 2.83176087e-10 -5.93522622e-10] [-3.40461515e-11 -5.07382509e-10 -5.93522622e-10] [-3.40461515e-11 5.07382509e-10 5.93522622e-10] [ 4.56429218e-10 -2.24206423e-10 5.93522622e-10] [-4.22383067e-10 -2.83176087e-10 5.93522622e-10] [ 4.56429218e-10 2.24206423e-10 -5.93522622e-10] [-4.22383067e-10 2.83176087e-10 -5.93522622e-10] [-3.40461515e-11 -5.07382509e-10 -5.93522622e-10] [-3.40461515e-11 5.07382509e-10 5.93522622e-10] [ 4.56429218e-10 -2.24206423e-10 5.93522622e-10] [-4.22383067e-10 -2.83176087e-10 5.93522622e-10] [-4.56429218e-10 -2.24206423e-10 5.93522622e-10] [ 4.22383067e-10 -2.83176087e-10 5.93522622e-10] [ 3.40461515e-11 5.07382509e-10 5.93522622e-10] [ 3.40461515e-11 -5.07382509e-10 -5.93522622e-10] [-4.56429218e-10 2.24206423e-10 -5.93522622e-10] [ 4.22383067e-10 2.83176087e-10 -5.93522622e-10] [-4.56429218e-10 -2.24206423e-10 5.93522622e-10] [ 4.22383067e-10 -2.83176087e-10 5.93522622e-10] [ 3.40461515e-11 5.07382509e-10 5.93522622e-10] [ 3.40461515e-11 -5.07382509e-10 -5.93522622e-10] [-4.56429218e-10 2.24206423e-10 -5.93522622e-10] [ 4.22383067e-10 2.83176087e-10 -5.93522622e-10] [-4.56429218e-10 -2.24206423e-10 5.93522622e-10] [ 4.22383067e-10 -2.83176087e-10 5.93522622e-10] [ 3.40461515e-11 5.07382509e-10 5.93522622e-10] [ 3.40461515e-11 -5.07382509e-10 -5.93522622e-10] [-4.56429218e-10 2.24206423e-10 -5.93522622e-10] [ 4.22383067e-10 2.83176087e-10 -5.93522622e-10] [ 5.93369083e-11 4.51225928e-09 -8.76326906e-10] [-3.93739962e-09 -2.20474237e-09 -8.76326906e-10] [ 3.87806271e-09 -2.30751691e-09 -8.76326906e-10] [ 3.87806271e-09 2.30751691e-09 8.76326906e-10] [ 5.93369083e-11 -4.51225928e-09 8.76326906e-10] [-3.93739962e-09 2.20474237e-09 8.76326906e-10] [ 5.93369083e-11 4.51225928e-09 -8.76326906e-10] [-3.93739962e-09 -2.20474237e-09 -8.76326906e-10] [ 3.87806271e-09 -2.30751691e-09 -8.76326906e-10] [ 3.87806271e-09 2.30751691e-09 8.76326906e-10] [ 5.93369083e-11 -4.51225928e-09 8.76326906e-10] [-3.93739962e-09 2.20474237e-09 8.76326906e-10] [ 5.93369083e-11 4.51225928e-09 -8.76326906e-10] [-3.93739962e-09 -2.20474237e-09 -8.76326906e-10] [ 3.87806271e-09 -2.30751691e-09 -8.76326906e-10] [ 3.87806271e-09 2.30751691e-09 8.76326906e-10] [ 5.93369083e-11 -4.51225928e-09 8.76326906e-10] [-3.93739962e-09 2.20474237e-09 8.76326906e-10] [-5.93369083e-11 -4.51225928e-09 8.76326906e-10] [ 3.93739962e-09 2.20474237e-09 8.76326906e-10] [-3.87806271e-09 2.30751691e-09 8.76326906e-10] [-3.87806271e-09 -2.30751691e-09 -8.76326906e-10] [-5.93369083e-11 4.51225928e-09 -8.76326906e-10] [ 3.93739962e-09 -2.20474237e-09 -8.76326906e-10] [-5.93369083e-11 -4.51225928e-09 8.76326906e-10] [ 3.93739962e-09 2.20474237e-09 8.76326906e-10] [-3.87806271e-09 2.30751691e-09 8.76326906e-10] [-3.87806271e-09 -2.30751691e-09 -8.76326906e-10] [-5.93369083e-11 4.51225928e-09 -8.76326906e-10] [ 3.93739962e-09 -2.20474237e-09 -8.76326906e-10] [-5.93369083e-11 -4.51225928e-09 8.76326906e-10] [ 3.93739962e-09 2.20474237e-09 8.76326906e-10] [-3.87806271e-09 2.30751691e-09 8.76326906e-10] [-3.87806271e-09 -2.30751691e-09 -8.76326906e-10] [-5.93369083e-11 4.51225928e-09 -8.76326906e-10] [ 3.93739962e-09 -2.20474237e-09 -8.76326906e-10] [ 4.08494315e-09 -1.10809923e-09 -8.08001424e-10] [-1.08282950e-09 4.09171416e-09 -8.08001424e-10] [-3.00211366e-09 -2.98361493e-09 -8.08001424e-10] [-3.00211366e-09 2.98361493e-09 8.08001424e-10] [ 4.08494315e-09 1.10809923e-09 8.08001424e-10] [-1.08282950e-09 -4.09171416e-09 8.08001424e-10] [ 4.08494315e-09 -1.10809923e-09 -8.08001424e-10] [-1.08282950e-09 4.09171416e-09 -8.08001424e-10] [-3.00211366e-09 -2.98361493e-09 -8.08001424e-10] [-3.00211366e-09 2.98361493e-09 8.08001424e-10] [ 4.08494315e-09 1.10809923e-09 8.08001424e-10] [-1.08282950e-09 -4.09171416e-09 8.08001424e-10] [ 4.08494315e-09 -1.10809923e-09 -8.08001424e-10] [-1.08282950e-09 4.09171416e-09 -8.08001424e-10] [-3.00211366e-09 -2.98361493e-09 -8.08001424e-10] [-3.00211366e-09 2.98361493e-09 8.08001424e-10] [ 4.08494315e-09 1.10809923e-09 8.08001424e-10] [-1.08282950e-09 -4.09171416e-09 8.08001424e-10] [-4.08494315e-09 1.10809923e-09 8.08001424e-10] [ 1.08282950e-09 -4.09171416e-09 8.08001424e-10] [ 3.00211366e-09 2.98361493e-09 8.08001424e-10] [ 3.00211366e-09 -2.98361493e-09 -8.08001424e-10] [-4.08494315e-09 -1.10809923e-09 -8.08001424e-10] [ 1.08282950e-09 4.09171416e-09 -8.08001424e-10] [-4.08494315e-09 1.10809923e-09 8.08001424e-10] [ 1.08282950e-09 -4.09171416e-09 8.08001424e-10] [ 3.00211366e-09 2.98361493e-09 8.08001424e-10] [ 3.00211366e-09 -2.98361493e-09 -8.08001424e-10] [-4.08494315e-09 -1.10809923e-09 -8.08001424e-10] [ 1.08282950e-09 4.09171416e-09 -8.08001424e-10] [-4.08494315e-09 1.10809923e-09 8.08001424e-10] [ 1.08282950e-09 -4.09171416e-09 8.08001424e-10] [ 3.00211366e-09 2.98361493e-09 8.08001424e-10] [ 3.00211366e-09 -2.98361493e-09 -8.08001424e-10] [-4.08494315e-09 -1.10809923e-09 -8.08001424e-10] [ 1.08282950e-09 4.09171416e-09 -8.08001424e-10]] stress = [-9.77597901e-11 -9.77597901e-11 -1.02422251e-10 -8.24628306e-44 -2.85972883e-44 3.09066871e-26] energy per atom = -7.434297410346903 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0