element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', '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: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 20:41:26 -675.512974 9.2643 BFGS: 1 20:41:26 -677.388684 9.2509 BFGS: 2 20:41:27 -679.152758 9.2425 BFGS: 3 20:41:27 -680.837480 9.2318 BFGS: 4 20:41:28 -682.462752 9.2194 BFGS: 5 20:41:28 -684.041707 9.2072 BFGS: 6 20:41:29 -685.583300 9.1926 BFGS: 7 20:41:29 -687.094328 9.1774 BFGS: 8 20:41:30 -688.579668 9.1618 BFGS: 9 20:41:30 -690.043071 9.1461 BFGS: 10 20:41:31 -691.487662 9.1303 BFGS: 11 20:41:31 -692.916196 9.1143 BFGS: 12 20:41:31 -694.330045 9.0984 BFGS: 13 20:41:31 -695.730845 9.0826 BFGS: 14 20:41:32 -697.119982 9.0668 BFGS: 15 20:41:32 -698.498641 9.0512 BFGS: 16 20:41:33 -699.867855 9.0357 BFGS: 17 20:41:33 -701.228525 9.0203 BFGS: 18 20:41:34 -702.581446 9.0051 BFGS: 19 20:41:34 -703.927327 8.9900 BFGS: 20 20:41:34 -705.266800 8.9750 BFGS: 21 20:41:35 -706.600435 8.9602 BFGS: 22 20:41:36 -707.928745 8.9456 BFGS: 23 20:41:36 -709.252197 8.9311 BFGS: 24 20:41:37 -710.571212 8.9167 BFGS: 25 20:41:37 -711.886174 8.9024 BFGS: 26 20:41:37 -713.197432 8.8882 BFGS: 27 20:41:38 -714.505304 8.8741 BFGS: 28 20:41:38 -715.810078 8.8602 BFGS: 29 20:41:39 -717.112015 8.8463 BFGS: 30 20:41:39 -718.411353 8.8325 BFGS: 31 20:41:40 -719.708306 8.8188 BFGS: 32 20:41:40 -721.003066 8.8051 BFGS: 33 20:41:41 -722.295806 8.7915 BFGS: 34 20:41:41 -723.586680 8.7779 BFGS: 35 20:41:42 -724.875826 8.7644 BFGS: 36 20:41:42 -726.163433 8.7519 BFGS: 37 20:41:42 -727.449463 8.7386 BFGS: 38 20:41:43 -728.734024 8.7251 BFGS: 39 20:41:43 -730.017275 8.7116 BFGS: 40 20:41:44 -731.299902 8.6982 BFGS: 41 20:41:44 -732.581264 8.6847 BFGS: 42 20:41:45 -733.861429 8.6711 BFGS: 43 20:41:45 -735.140434 8.6575 BFGS: 44 20:41:46 -736.418379 8.6463 BFGS: 45 20:41:46 -737.694699 8.6328 BFGS: 46 20:41:47 -738.969849 8.6190 BFGS: 47 20:41:48 -740.243894 8.6051 BFGS: 48 20:41:48 -741.516841 8.5917 BFGS: 49 20:41:49 -742.788925 8.5774 BFGS: 50 20:41:49 -744.059892 8.5630 BFGS: 51 20:41:50 -745.329712 8.5488 BFGS: 52 20:41:50 -746.598458 8.5343 BFGS: 53 20:41:51 -747.865894 8.5195 BFGS: 54 20:41:51 -749.131974 8.5046 BFGS: 55 20:41:52 -750.396645 8.4894 BFGS: 56 20:41:52 -751.659848 8.4740 BFGS: 57 20:41:53 -752.921424 8.4584 BFGS: 58 20:41:53 -754.181307 8.4439 BFGS: 59 20:41:54 -755.439497 8.4276 BFGS: 60 20:41:55 -756.695835 8.4116 BFGS: 61 20:41:55 -757.949801 8.3951 BFGS: 62 20:41:56 -759.201444 8.3783 BFGS: 63 20:41:56 -760.450955 8.3610 BFGS: 64 20:41:57 -761.698253 8.3434 BFGS: 65 20:41:57 -762.943311 8.3255 BFGS: 66 20:41:58 -764.186538 8.3082 BFGS: 67 20:41:58 -765.426984 8.2893 BFGS: 68 20:41:59 -766.664835 8.2712 BFGS: 69 20:41:59 -767.899619 8.2516 BFGS: 70 20:42:00 -769.131753 8.2341 BFGS: 71 20:42:00 -770.361029 8.2135 BFGS: 72 20:42:00 -771.587264 8.1927 BFGS: 73 20:42:01 -772.810363 8.1715 BFGS: 74 20:42:02 -774.030370 8.1499 BFGS: 75 20:42:02 -775.246727 8.1281 BFGS: 76 20:42:02 -776.459017 8.1067 BFGS: 77 20:42:03 -777.667848 8.0842 BFGS: 78 20:42:03 -778.872830 8.0606 BFGS: 79 20:42:04 -780.074091 8.0364 BFGS: 80 20:42:04 -781.271413 8.0116 BFGS: 81 20:42:05 -782.464690 7.9862 BFGS: 82 20:42:05 -783.653801 7.9603 BFGS: 83 20:42:06 -784.838627 7.9338 BFGS: 84 20:42:06 -786.019175 7.9091 BFGS: 85 20:42:07 -787.195467 7.8810 BFGS: 86 20:42:08 -788.367044 7.8527 BFGS: 87 20:42:08 -789.533883 7.8236 BFGS: 88 20:42:09 -790.695852 7.7940 BFGS: 89 20:42:10 -791.852837 7.7636 BFGS: 90 20:42:11 -793.004722 7.7326 BFGS: 91 20:42:11 -794.151394 7.7009 BFGS: 92 20:42:12 -795.292739 7.6685 BFGS: 93 20:42:12 -796.428646 7.6354 BFGS: 94 20:42:13 -797.559003 7.6016 BFGS: 95 20:42:13 -798.683702 7.5670 BFGS: 96 20:42:14 -799.802634 7.5318 BFGS: 97 20:42:15 -800.915791 7.4962 BFGS: 98 20:42:15 -802.023087 7.4594 BFGS: 99 20:42:16 -803.124292 7.4219 BFGS: 100 20:42:17 -804.219322 7.3836 BFGS: 101 20:42:17 -805.308171 7.3454 BFGS: 102 20:42:18 -806.390821 7.3089 BFGS: 103 20:42:19 -807.467552 7.2706 BFGS: 104 20:42:19 -808.538031 7.2322 BFGS: 105 20:42:20 -809.602432 7.1921 BFGS: 106 20:42:20 -810.660327 7.1520 BFGS: 107 20:42:21 -811.711764 7.1083 BFGS: 108 20:42:22 -812.756407 7.0638 BFGS: 109 20:42:22 -813.794113 7.0186 BFGS: 110 20:42:23 -814.824880 6.9727 BFGS: 111 20:42:23 -815.849065 6.9260 BFGS: 112 20:42:24 -816.866084 6.8783 BFGS: 113 20:42:25 -817.876123 6.8314 BFGS: 114 20:42:26 -818.879224 6.7824 BFGS: 115 20:42:26 -819.875248 6.7325 BFGS: 116 20:42:27 -820.864271 6.6859 BFGS: 117 20:42:28 -821.846975 6.6342 BFGS: 118 20:42:28 -822.822725 6.5821 BFGS: 119 20:42:28 -823.791554 6.5294 BFGS: 120 20:42:29 -824.753631 6.4761 BFGS: 121 20:42:30 -825.709149 6.4224 BFGS: 122 20:42:30 -826.658457 6.3697 BFGS: 123 20:42:31 -827.602032 6.3152 BFGS: 124 20:42:31 -828.540332 6.2629 BFGS: 125 20:42:32 -829.473255 6.2067 BFGS: 126 20:42:32 -830.401063 6.1507 BFGS: 127 20:42:33 -831.324339 6.0944 BFGS: 128 20:42:33 -832.243852 6.0380 BFGS: 129 20:42:34 -833.160670 5.9812 BFGS: 130 20:42:35 -834.074908 5.9249 BFGS: 131 20:42:35 -834.987197 5.8687 BFGS: 132 20:42:36 -835.898665 5.8137 BFGS: 133 20:42:36 -836.810175 5.7581 BFGS: 134 20:42:37 -837.722520 5.7028 BFGS: 135 20:42:38 -838.636638 5.6484 BFGS: 136 20:42:38 -839.553025 5.5954 BFGS: 137 20:42:39 -840.472313 5.5457 BFGS: 138 20:42:40 -841.392972 5.4958 BFGS: 139 20:42:40 -842.236316 5.4265 BFGS: 140 20:42:41 -843.212313 5.3884 BFGS: 141 20:42:42 -844.164158 5.3301 BFGS: 142 20:42:42 -845.144998 5.2977 BFGS: 143 20:42:43 -846.261074 5.2703 BFGS: 144 20:42:43 -847.431555 5.2589 BFGS: 145 20:42:44 -848.710992 5.2602 BFGS: 146 20:42:44 -850.087478 5.2781 BFGS: 147 20:42:45 -851.575274 5.3018 BFGS: 148 20:42:45 -853.180395 5.3443 BFGS: 149 20:42:46 -854.917306 5.3949 BFGS: 150 20:42:47 -856.797109 5.4635 BFGS: 151 20:42:47 -858.839817 5.5405 BFGS: 152 20:42:48 -861.060375 5.6393 BFGS: 153 20:42:48 -863.470966 5.7477 BFGS: 154 20:42:49 -866.088984 5.8789 BFGS: 155 20:42:49 -868.921044 6.0174 BFGS: 156 20:42:50 -871.978686 6.1746 BFGS: 157 20:42:51 -875.258410 6.3392 BFGS: 158 20:42:51 -878.740053 6.5096 BFGS: 159 20:42:52 -882.358893 6.7005 BFGS: 160 20:42:52 -885.970504 6.9009 BFGS: 161 20:42:53 -889.306623 7.0860 BFGS: 162 20:42:54 -891.985358 7.2107 BFGS: 163 20:42:54 -894.240749 7.2954 BFGS: 164 20:42:55 -896.210782 7.3532 BFGS: 165 20:42:56 -898.163589 7.4091 BFGS: 166 20:42:56 -901.313936 7.5837 BFGS: 167 20:42:57 -903.015073 7.6198 BFGS: 168 20:42:57 -904.627810 7.6510 BFGS: 169 20:42:58 -906.295403 7.6849 BFGS: 170 20:42:59 -907.912939 7.7338 BFGS: 171 20:42:59 -909.890746 7.8711 BFGS: 172 20:43:00 -911.842426 7.9371 BFGS: 173 20:43:00 -913.717153 7.9969 BFGS: 174 20:43:01 -915.577939 8.0570 BFGS: 175 20:43:01 -917.427179 8.1153 BFGS: 176 20:43:01 -919.263232 8.1726 BFGS: 177 20:43:01 -921.085804 8.2290 BFGS: 178 20:43:02 -922.894010 8.2842 BFGS: 179 20:43:03 -924.686892 8.3381 BFGS: 180 20:43:03 -926.465635 8.3909 BFGS: 181 20:43:04 -928.226665 8.4433 BFGS: 182 20:43:05 -929.968963 8.4930 BFGS: 183 20:43:06 -931.694432 8.5397 BFGS: 184 20:43:06 -933.400411 8.5847 BFGS: 185 20:43:07 -935.087168 8.6261 BFGS: 186 20:43:08 -936.753218 8.6650 BFGS: 187 20:43:08 -938.398260 8.7009 BFGS: 188 20:43:09 -940.022346 8.7369 BFGS: 189 20:43:10 -941.625294 8.7696 BFGS: 190 20:43:10 -943.205084 8.7967 BFGS: 191 20:43:11 -944.763106 8.8202 BFGS: 192 20:43:12 -946.299010 8.8407 BFGS: 193 20:43:13 -947.813562 8.8608 BFGS: 194 20:43:13 -949.304753 8.8748 BFGS: 195 20:43:14 -950.777739 8.8860 BFGS: 196 20:43:14 -952.232014 8.8952 BFGS: 197 20:43:15 -953.668351 8.9008 BFGS: 198 20:43:16 -955.089325 8.9061 BFGS: 199 20:43:16 -956.493007 8.9058 BFGS: 200 20:43:17 -957.886207 8.9089 BFGS: 201 20:43:18 -959.262768 8.9035 BFGS: 202 20:43:18 -960.631882 8.9029 BFGS: 203 20:43:19 -961.988171 8.8990 BFGS: 204 20:43:19 -963.336299 8.8939 BFGS: 205 20:43:20 -964.677439 8.8856 BFGS: 206 20:43:21 -966.012754 8.8778 BFGS: 207 20:43:22 -967.343738 8.8686 BFGS: 208 20:43:23 -968.671576 8.8591 BFGS: 209 20:43:23 -969.996972 8.8513 BFGS: 210 20:43:24 -971.321582 8.8408 BFGS: 211 20:43:25 -972.647783 8.8296 BFGS: 212 20:43:25 -973.976287 8.8221 BFGS: 213 20:43:26 -975.306483 8.8157 BFGS: 214 20:43:26 -976.642078 8.8046 BFGS: 215 20:43:27 -977.978535 8.7954 BFGS: 216 20:43:27 -979.316194 8.7834 BFGS: 217 20:43:28 -980.652744 8.7716 BFGS: 218 20:43:28 -981.991593 8.7611 BFGS: 219 20:43:29 -983.334763 8.7370 BFGS: 220 20:43:30 -984.678221 8.7135 BFGS: 221 20:43:30 -986.023520 8.6940 BFGS: 222 20:43:31 -987.374084 8.6717 BFGS: 223 20:43:32 -988.736603 8.6543 BFGS: 224 20:43:32 -990.107442 8.6333 BFGS: 225 20:43:33 -991.493605 8.6147 BFGS: 226 20:43:34 -992.901134 8.6001 BFGS: 227 20:43:35 -994.330894 8.5853 BFGS: 228 20:43:35 -995.789182 8.6771 BFGS: 229 20:43:36 -997.279279 8.9289 BFGS: 230 20:43:36 -998.811026 9.1744 BFGS: 231 20:43:37 -1000.391255 9.4410 BFGS: 232 20:43:38 -1002.032745 9.6875 BFGS: 233 20:43:39 -1003.743864 9.9648 BFGS: 234 20:43:39 -1005.545887 10.2052 BFGS: 235 20:43:40 -1007.456414 10.4882 BFGS: 236 20:43:41 -1009.505188 10.7134 BFGS: 237 20:43:41 -1011.718783 10.9922 BFGS: 238 20:43:42 -1014.152208 11.1579 BFGS: 239 20:43:43 -1016.843350 11.4234 BFGS: 240 20:43:43 -1019.882190 11.4506 BFGS: 241 20:43:44 -1023.282011 11.6861 BFGS: 242 20:43:45 -1027.193248 11.4321 BFGS: 243 20:43:46 -1031.533779 11.7484 BFGS: 244 20:43:46 -1036.324770 10.7895 BFGS: 245 20:43:47 -1040.164345 10.4857 BFGS: 246 20:43:47 -1045.762860 10.7146 BFGS: 247 20:43:48 -1051.336412 10.6708 BFGS: 248 20:43:48 -1056.964848 10.9593 BFGS: 249 20:43:49 -1062.631080 10.8417 BFGS: 250 20:43:50 -1067.755574 10.5780 BFGS: 251 20:43:50 -1072.131434 10.2461 BFGS: 252 20:43:51 -1075.911886 9.9115 BFGS: 253 20:43:51 -1079.251835 9.5848 BFGS: 254 20:43:52 -1082.294424 9.4995 BFGS: 255 20:43:53 -1085.118541 9.5113 BFGS: 256 20:43:54 -1087.792410 9.5193 BFGS: 257 20:43:55 -1090.349106 9.5186 BFGS: 258 20:43:55 -1092.822311 9.5158 BFGS: 259 20:43:56 -1095.226263 9.5074 BFGS: 260 20:43:56 -1097.577910 9.4978 BFGS: 261 20:43:57 -1099.887193 9.4866 BFGS: 262 20:43:58 -1102.140762 9.4751 BFGS: 263 20:43:59 -1104.347873 9.4606 BFGS: 264 20:43:59 -1106.518794 9.4497 BFGS: 265 20:44:00 -1108.652086 9.4385 BFGS: 266 20:44:01 -1110.761309 9.4263 BFGS: 267 20:44:02 -1112.842840 9.4155 BFGS: 268 20:44:03 -1114.915959 9.4066 BFGS: 269 20:44:03 -1116.966920 9.3961 BFGS: 270 20:44:04 -1119.016379 9.3897 BFGS: 271 20:44:05 -1121.052093 9.3829 BFGS: 272 20:44:06 -1123.089024 9.3822 BFGS: 273 20:44:07 -1125.120134 9.3798 BFGS: 274 20:44:08 -1127.154001 9.3825 BFGS: 275 20:44:09 -1129.186821 9.3833 BFGS: 276 20:44:10 -1131.222168 9.3859 BFGS: 277 20:44:11 -1133.258357 9.3899 BFGS: 278 20:44:11 -1135.296422 9.3967 BFGS: 279 20:44:12 -1137.334797 9.5113 BFGS: 280 20:44:13 -1139.379109 9.6458 BFGS: 281 20:44:14 -1141.423000 9.7881 BFGS: 282 20:44:14 -1143.469160 9.9197 BFGS: 283 20:44:15 -1145.508283 10.0643 BFGS: 284 20:44:15 -1147.553120 10.1879 BFGS: 285 20:44:16 -1149.588129 10.3260 BFGS: 286 20:44:17 -1151.625395 10.4459 BFGS: 287 20:44:18 -1153.651380 10.5767 BFGS: 288 20:44:19 -1155.676399 10.6917 BFGS: 289 20:44:19 -1157.684650 10.8142 BFGS: 290 20:44:20 -1159.686822 10.9208 BFGS: 291 20:44:21 -1161.669050 11.0368 BFGS: 292 20:44:22 -1163.641958 11.1336 BFGS: 293 20:44:22 -1165.591376 11.2380 BFGS: 294 20:44:23 -1167.525559 11.3252 BFGS: 295 20:44:24 -1169.434949 11.4247 BFGS: 296 20:44:25 -1171.325277 11.5036 BFGS: 297 20:44:25 -1173.186616 11.5950 BFGS: 298 20:44:26 -1175.025419 11.6663 BFGS: 299 20:44:27 -1176.835516 11.7502 BFGS: 300 20:44:28 -1178.620660 11.8087 BFGS: 301 20:44:28 -1180.375461 11.8898 BFGS: 302 20:44:29 -1182.106114 11.9372 BFGS: 303 20:44:30 -1183.804419 12.0144 BFGS: 304 20:44:31 -1185.478928 12.0576 BFGS: 305 20:44:32 -1187.122995 12.1282 BFGS: 306 20:44:32 -1188.740689 12.1695 BFGS: 307 20:44:33 -1190.333909 12.2318 BFGS: 308 20:44:33 -1191.899983 12.2714 BFGS: 309 20:44:34 -1193.447763 12.3261 BFGS: 310 20:44:34 -1194.968136 12.3639 BFGS: 311 20:44:35 -1196.475628 12.4137 BFGS: 312 20:44:35 -1197.957069 12.4502 BFGS: 313 20:44:35 -1199.429595 12.4941 BFGS: 314 20:44:36 -1200.882012 12.5310 BFGS: 315 20:44:36 -1202.326238 12.5690 BFGS: 316 20:44:36 -1203.758439 12.6018 BFGS: 317 20:44:36 -1205.183673 12.6343 BFGS: 318 20:44:37 -1206.604042 12.6622 BFGS: 319 20:44:37 -1208.020512 12.6908 BFGS: 320 20:44:37 -1209.437089 12.7180 BFGS: 321 20:44:38 -1210.857117 12.7412 BFGS: 322 20:44:39 -1212.280883 12.7640 BFGS: 323 20:44:40 -1213.711626 12.7798 BFGS: 324 20:44:40 -1215.147939 12.8027 BFGS: 325 20:44:41 -1216.596393 12.8109 BFGS: 326 20:44:42 -1218.052904 12.8304 BFGS: 327 20:44:43 -1219.525402 12.8307 BFGS: 328 20:44:43 -1221.009156 12.8475 BFGS: 329 20:44:44 -1222.514896 12.8329 BFGS: 330 20:44:44 -1224.031471 12.8506 BFGS: 331 20:44:44 -1225.575397 12.8122 BFGS: 332 20:44:45 -1227.120526 12.8526 BFGS: 333 20:44:46 -1228.736280 12.6570 BFGS: 334 20:44:46 -1230.345010 12.4947 BFGS: 335 20:44:47 -1231.953505 12.3268 BFGS: 336 20:44:48 -1233.563559 12.1576 BFGS: 337 20:44:48 -1235.173184 11.9756 BFGS: 338 20:44:49 -1236.780947 11.7877 BFGS: 339 20:44:50 -1238.383289 11.5809 BFGS: 340 20:44:50 -1239.976592 11.3628 BFGS: 341 20:44:51 -1241.557748 11.3734 BFGS: 342 20:44:52 -1243.121792 11.3821 BFGS: 343 20:44:52 -1244.669866 11.3865 BFGS: 344 20:44:53 -1246.195538 11.3868 BFGS: 345 20:44:53 -1247.705606 11.3823 BFGS: 346 20:44:54 -1249.189678 11.3752 BFGS: 347 20:44:54 -1250.663784 11.3638 BFGS: 348 20:44:55 -1252.113899 11.3507 BFGS: 349 20:44:55 -1253.560418 11.3373 BFGS: 350 20:44:56 -1254.993490 11.3217 BFGS: 351 20:44:56 -1256.426864 11.2996 BFGS: 352 20:44:57 -1257.858543 11.2820 BFGS: 353 20:44:57 -1259.292114 11.2681 BFGS: 354 20:44:58 -1260.691065 11.3220 BFGS: 355 20:44:59 -1262.195634 11.4438 BFGS: 356 20:44:59 -1263.726868 11.5528 BFGS: 357 20:45:00 -1265.339167 11.6208 BFGS: 358 20:45:00 -1267.004424 11.7334 BFGS: 359 20:45:01 -1268.754559 11.7173 BFGS: 360 20:45:02 -1270.468847 12.0942 BFGS: 361 20:45:02 -1272.257289 12.2369 BFGS: 362 20:45:03 -1274.214886 12.2161 BFGS: 363 20:45:03 -1276.221175 12.1799 BFGS: 364 20:45:04 -1278.318166 12.1174 BFGS: 365 20:45:05 -1280.495985 12.0375 BFGS: 366 20:45:06 -1282.776947 11.9208 BFGS: 367 20:45:07 -1285.176029 11.7860 BFGS: 368 20:45:08 -1287.716395 11.6071 BFGS: 369 20:45:08 -1290.418288 11.4059 BFGS: 370 20:45:09 -1293.304501 11.1500 BFGS: 371 20:45:10 -1296.395914 11.0134 BFGS: 372 20:45:11 -1299.717007 10.9754 BFGS: 373 20:45:11 -1303.244217 10.9065 BFGS: 374 20:45:12 -1306.977239 10.8145 BFGS: 375 20:45:13 -1310.738844 10.6665 BFGS: 376 20:45:14 -1314.408313 10.4741 BFGS: 377 20:45:15 -1317.437043 10.2204 BFGS: 378 20:45:16 -1319.888556 9.9725 BFGS: 379 20:45:16 -1321.793890 9.7206 BFGS: 380 20:45:17 -1323.403814 9.5001 BFGS: 381 20:45:17 -1324.765144 9.2807 BFGS: 382 20:45:17 -1326.015173 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9822 21:55:26 -1991.580761 12.4354 BFGS: 9823 21:55:27 -1991.580761 12.4354 BFGS: 9824 21:55:27 -1991.580761 12.4354 BFGS: 9825 21:55:27 -1991.580761 12.4354 BFGS: 9826 21:55:27 -1991.580761 12.4354 BFGS: 9827 21:55:28 -1991.580761 12.4354 BFGS: 9828 21:55:28 -1991.580761 12.4354 BFGS: 9829 21:55:28 -1991.580761 12.4354 BFGS: 9830 21:55:29 -1991.580761 12.4354 BFGS: 9831 21:55:29 -1991.580761 12.4354 BFGS: 9832 21:55:29 -1991.580761 12.4354 BFGS: 9833 21:55:30 -1991.580761 12.4354 BFGS: 9834 21:55:30 -1991.580761 12.4354 BFGS: 9835 21:55:30 -1991.580761 12.4354 BFGS: 9836 21:55:31 -1991.580761 12.4354 BFGS: 9837 21:55:31 -1991.580761 12.4354 BFGS: 9838 21:55:31 -1991.580761 12.4354 BFGS: 9839 21:55:32 -1991.580761 12.4354 BFGS: 9840 21:55:32 -1991.580761 12.4354 BFGS: 9841 21:55:32 -1991.580761 12.4354 BFGS: 9842 21:55:32 -1991.580761 12.4354 BFGS: 9843 21:55:32 -1991.580761 12.4354 BFGS: 9844 21:55:33 -1991.580761 12.4354 BFGS: 9845 21:55:33 -1991.580761 12.4354 BFGS: 9846 21:55:33 -1991.580761 12.4354 BFGS: 9847 21:55:34 -1991.580761 12.4354 BFGS: 9848 21:55:34 -1991.580761 12.4354 BFGS: 9849 21:55:34 -1991.580761 12.4354 BFGS: 9850 21:55:34 -1991.580761 12.4354 BFGS: 9851 21:55:35 -1991.580761 12.4354 BFGS: 9852 21:55:35 -1991.580761 12.4354 BFGS: 9853 21:55:35 -1991.580761 12.4354 BFGS: 9854 21:55:35 -1991.580761 12.4354 BFGS: 9855 21:55:35 -1991.580761 12.4354 BFGS: 9856 21:55:36 -1991.580761 12.4354 BFGS: 9857 21:55:36 -1991.580761 12.4354 BFGS: 9858 21:55:36 -1991.580761 12.4354 BFGS: 9859 21:55:36 -1991.580761 12.4354 BFGS: 9860 21:55:36 -1991.580761 12.4354 BFGS: 9861 21:55:37 -1991.580761 12.4354 BFGS: 9862 21:55:37 -1991.580761 12.4354 BFGS: 9863 21:55:37 -1991.580761 12.4354 BFGS: 9864 21:55:37 -1991.580761 12.4354 BFGS: 9865 21:55:37 -1991.580761 12.4354 BFGS: 9866 21:55:38 -1991.580761 12.4354 BFGS: 9867 21:55:38 -1991.580761 12.4354 BFGS: 9868 21:55:38 -1991.580761 12.4354 BFGS: 9869 21:55:38 -1991.580761 12.4354 BFGS: 9870 21:55:38 -1991.580761 12.4354 BFGS: 9871 21:55:38 -1991.580761 12.4354 BFGS: 9872 21:55:38 -1991.580761 12.4354 BFGS: 9873 21:55:38 -1991.580761 12.4354 BFGS: 9874 21:55:38 -1991.580761 12.4354 BFGS: 9875 21:55:38 -1991.580761 12.4354 BFGS: 9876 21:55:39 -1991.580761 12.4354 BFGS: 9877 21:55:39 -1991.580761 12.4354 BFGS: 9878 21:55:39 -1991.580761 12.4354 BFGS: 9879 21:55:39 -1991.580761 12.4354 BFGS: 9880 21:55:39 -1991.580761 12.4354 BFGS: 9881 21:55:39 -1991.580761 12.4354 BFGS: 9882 21:55:39 -1991.580761 12.4354 BFGS: 9883 21:55:39 -1991.580761 12.4354 BFGS: 9884 21:55:39 -1991.580761 12.4354 BFGS: 9885 21:55:39 -1991.580761 12.4354 BFGS: 9886 21:55:39 -1991.580761 12.4354 BFGS: 9887 21:55:39 -1991.580761 12.4354 BFGS: 9888 21:55:39 -1991.580761 12.4354 BFGS: 9889 21:55:40 -1991.580761 12.4354 BFGS: 9890 21:55:40 -1991.580761 12.4354 BFGS: 9891 21:55:40 -1991.580761 12.4354 BFGS: 9892 21:55:40 -1991.580761 12.4354 BFGS: 9893 21:55:40 -1991.580761 12.4354 BFGS: 9894 21:55:40 -1991.580761 12.4354 BFGS: 9895 21:55:40 -1991.580761 12.4354 BFGS: 9896 21:55:40 -1991.580761 12.4354 BFGS: 9897 21:55:40 -1991.580761 12.4354 BFGS: 9898 21:55:40 -1991.580761 12.4354 BFGS: 9899 21:55:40 -1991.580761 12.4354 BFGS: 9900 21:55:40 -1991.580761 12.4354 BFGS: 9901 21:55:41 -1991.580761 12.4354 BFGS: 9902 21:55:41 -1991.580761 12.4354 BFGS: 9903 21:55:41 -1991.580761 12.4354 BFGS: 9904 21:55:41 -1991.580761 12.4354 BFGS: 9905 21:55:41 -1991.580761 12.4354 BFGS: 9906 21:55:41 -1991.580761 12.4354 BFGS: 9907 21:55:41 -1991.580761 12.4354 BFGS: 9908 21:55:41 -1991.580761 12.4354 BFGS: 9909 21:55:41 -1991.580761 12.4354 BFGS: 9910 21:55:41 -1991.580761 12.4354 BFGS: 9911 21:55:41 -1991.580761 12.4354 BFGS: 9912 21:55:42 -1991.580761 12.4354 BFGS: 9913 21:55:42 -1991.580761 12.4354 BFGS: 9914 21:55:42 -1991.580761 12.4354 BFGS: 9915 21:55:42 -1991.580761 12.4354 BFGS: 9916 21:55:42 -1991.580761 12.4354 BFGS: 9917 21:55:42 -1991.580761 12.4354 BFGS: 9918 21:55:42 -1991.580761 12.4354 BFGS: 9919 21:55:42 -1991.580761 12.4354 BFGS: 9920 21:55:42 -1991.580761 12.4354 BFGS: 9921 21:55:42 -1991.580761 12.4354 BFGS: 9922 21:55:42 -1991.580761 12.4354 BFGS: 9923 21:55:42 -1991.580761 12.4354 BFGS: 9924 21:55:43 -1991.580761 12.4354 BFGS: 9925 21:55:43 -1991.580761 12.4354 BFGS: 9926 21:55:43 -1991.580761 12.4354 BFGS: 9927 21:55:43 -1991.580761 12.4354 BFGS: 9928 21:55:43 -1991.580761 12.4354 BFGS: 9929 21:55:43 -1991.580761 12.4354 BFGS: 9930 21:55:43 -1991.580761 12.4354 BFGS: 9931 21:55:43 -1991.580761 12.4354 BFGS: 9932 21:55:43 -1991.580761 12.4354 BFGS: 9933 21:55:43 -1991.580761 12.4354 BFGS: 9934 21:55:43 -1991.580761 12.4354 BFGS: 9935 21:55:43 -1991.580761 12.4354 BFGS: 9936 21:55:43 -1991.580761 12.4354 BFGS: 9937 21:55:44 -1991.580761 12.4354 BFGS: 9938 21:55:44 -1991.580761 12.4354 BFGS: 9939 21:55:44 -1991.580761 12.4354 BFGS: 9940 21:55:44 -1991.580761 12.4354 BFGS: 9941 21:55:44 -1991.580761 12.4354 BFGS: 9942 21:55:44 -1991.580761 12.4354 BFGS: 9943 21:55:44 -1991.580761 12.4354 BFGS: 9944 21:55:44 -1991.580761 12.4354 BFGS: 9945 21:55:44 -1991.580761 12.4354 BFGS: 9946 21:55:44 -1991.580761 12.4354 BFGS: 9947 21:55:44 -1991.580761 12.4354 BFGS: 9948 21:55:45 -1991.580761 12.4354 BFGS: 9949 21:55:45 -1991.580761 12.4354 BFGS: 9950 21:55:45 -1991.580761 12.4354 BFGS: 9951 21:55:45 -1991.580761 12.4354 BFGS: 9952 21:55:45 -1991.580761 12.4354 BFGS: 9953 21:55:45 -1991.580761 12.4354 BFGS: 9954 21:55:45 -1991.580761 12.4354 BFGS: 9955 21:55:45 -1991.580761 12.4354 BFGS: 9956 21:55:45 -1991.580761 12.4354 BFGS: 9957 21:55:45 -1991.580761 12.4354 BFGS: 9958 21:55:45 -1991.580761 12.4354 BFGS: 9959 21:55:46 -1991.580761 12.4354 BFGS: 9960 21:55:46 -1991.580761 12.4354 BFGS: 9961 21:55:46 -1991.580761 12.4354 BFGS: 9962 21:55:46 -1991.580761 12.4354 BFGS: 9963 21:55:46 -1991.580761 12.4354 BFGS: 9964 21:55:46 -1991.580761 12.4354 BFGS: 9965 21:55:46 -1991.580761 12.4354 BFGS: 9966 21:55:46 -1991.580761 12.4354 BFGS: 9967 21:55:46 -1991.580761 12.4354 BFGS: 9968 21:55:46 -1991.580761 12.4354 BFGS: 9969 21:55:47 -1991.580761 12.4354 BFGS: 9970 21:55:47 -1991.580761 12.4354 BFGS: 9971 21:55:47 -1991.580761 12.4354 BFGS: 9972 21:55:47 -1991.580761 12.4354 BFGS: 9973 21:55:47 -1991.580761 12.4354 BFGS: 9974 21:55:47 -1991.580761 12.4354 BFGS: 9975 21:55:48 -1991.580761 12.4354 BFGS: 9976 21:55:48 -1991.580761 12.4354 BFGS: 9977 21:55:48 -1991.580761 12.4354 BFGS: 9978 21:55:48 -1991.580761 12.4354 BFGS: 9979 21:55:49 -1991.580761 12.4354 BFGS: 9980 21:55:49 -1991.580761 12.4354 BFGS: 9981 21:55:49 -1991.580761 12.4354 BFGS: 9982 21:55:49 -1991.580761 12.4354 BFGS: 9983 21:55:50 -1991.580761 12.4354 BFGS: 9984 21:55:50 -1991.580761 12.4354 BFGS: 9985 21:55:50 -1991.580761 12.4354 BFGS: 9986 21:55:50 -1991.580761 12.4354 BFGS: 9987 21:55:51 -1991.580761 12.4354 BFGS: 9988 21:55:51 -1991.580761 12.4354 BFGS: 9989 21:55:51 -1991.580761 12.4354 BFGS: 9990 21:55:51 -1991.580761 12.4354 BFGS: 9991 21:55:52 -1991.580761 12.4354 BFGS: 9992 21:55:52 -1991.580761 12.4354 BFGS: 9993 21:55:52 -1991.580761 12.4354 BFGS: 9994 21:55:52 -1991.580761 12.4354 BFGS: 9995 21:55:53 -1991.580761 12.4354 BFGS: 9996 21:55:53 -1991.580761 12.4354 BFGS: 9997 21:55:53 -1991.580761 12.4354 BFGS: 9998 21:55:53 -1991.580761 12.4354 BFGS: 9999 21:55:53 -1991.580761 12.4354 BFGS: 10000 21:55:54 -1991.580761 12.4354 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 7.4315056970575 eV/Angstrom Maximum stress component: 1.2113656902505499 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 4.53617728e-01 2.50000000e-01] [0.00000000e+00 5.46382272e-01 7.50000000e-01] [5.00000000e-01 9.53617728e-01 2.50000000e-01] [5.00000000e-01 4.63822715e-02 7.50000000e-01] [4.01251550e-01 1.38122874e-16 3.49008592e-30] [5.98748450e-01 1.38122874e-16 5.00000000e-01] [9.01251550e-01 5.00000000e-01 2.29058703e-30] [9.87484497e-02 5.00000000e-01 5.00000000e-01] [5.98748450e-01 1.38122874e-16 1.76312693e-29] [4.01251550e-01 1.38122874e-16 5.00000000e-01] [9.87484497e-02 5.00000000e-01 1.22044843e-29] [9.01251550e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 8.87037746e-01 4.78423656e-01] [1.84823241e-36 1.12962254e-01 9.78423656e-01] [0.00000000e+00 8.87037746e-01 2.15763443e-02] [0.00000000e+00 1.12962254e-01 5.21576344e-01] [5.00000000e-01 3.87037746e-01 4.78423656e-01] [5.00000000e-01 6.12962254e-01 9.78423656e-01] [5.00000000e-01 3.87037746e-01 2.15763443e-02] [5.00000000e-01 6.12962254e-01 5.21576344e-01] [0.00000000e+00 6.66799795e-01 3.81249254e-01] [1.70148216e-37 3.33200205e-01 8.81249254e-01] [0.00000000e+00 6.66799795e-01 1.18750746e-01] [1.10133719e-36 3.33200205e-01 6.18750746e-01] [5.00000000e-01 1.66799795e-01 3.81249254e-01] [5.00000000e-01 8.33200205e-01 8.81249254e-01] [5.00000000e-01 1.66799795e-01 1.18750746e-01] [5.00000000e-01 8.33200205e-01 6.18750746e-01] [1.02307777e-01 7.26109474e-02 2.50000000e-01] [8.97692223e-01 9.27389053e-01 7.50000000e-01] [8.97692223e-01 7.26109474e-02 2.50000000e-01] [1.02307777e-01 9.27389053e-01 7.50000000e-01] [6.02307777e-01 5.72610947e-01 2.50000000e-01] [3.97692223e-01 4.27389053e-01 7.50000000e-01] [3.97692223e-01 5.72610947e-01 2.50000000e-01] [6.02307777e-01 4.27389053e-01 7.50000000e-01] [4.03128084e-01 3.32536680e-01 2.50000000e-01] [5.96871916e-01 6.67463320e-01 7.50000000e-01] [5.96871916e-01 3.32536680e-01 2.50000000e-01] [4.03128084e-01 6.67463320e-01 7.50000000e-01] [9.03128084e-01 8.32536680e-01 2.50000000e-01] [9.68719157e-02 1.67463320e-01 7.50000000e-01] [9.68719157e-02 8.32536680e-01 2.50000000e-01] [9.03128084e-01 1.67463320e-01 7.50000000e-01] [7.11326748e-01 1.75694750e-01 3.86894684e-01] [2.88673252e-01 8.24305250e-01 8.86894684e-01] [2.88673252e-01 1.75694750e-01 1.13105316e-01] [7.11326748e-01 8.24305250e-01 6.13105316e-01] [2.11326748e-01 6.75694750e-01 3.86894684e-01] [7.88673252e-01 3.24305250e-01 8.86894684e-01] [7.88673252e-01 6.75694750e-01 1.13105316e-01] [2.11326748e-01 3.24305250e-01 6.13105316e-01] [2.88673252e-01 8.24305250e-01 6.13105316e-01] [7.11326748e-01 1.75694750e-01 1.13105316e-01] [7.11326748e-01 8.24305250e-01 8.86894684e-01] [2.88673252e-01 1.75694750e-01 3.86894684e-01] [7.88673252e-01 3.24305250e-01 6.13105316e-01] [2.11326748e-01 6.75694750e-01 1.13105316e-01] [2.11326748e-01 3.24305250e-01 8.86894684e-01] [7.88673252e-01 6.75694750e-01 3.86894684e-01] [7.66087196e-01 9.36500415e-01 3.86236450e-01] [2.33912804e-01 6.34995849e-02 8.86236450e-01] [2.33912804e-01 9.36500415e-01 1.13763550e-01] [7.66087196e-01 6.34995849e-02 6.13763550e-01] [2.66087196e-01 4.36500415e-01 3.86236450e-01] [7.33912804e-01 5.63499585e-01 8.86236450e-01] [7.33912804e-01 4.36500415e-01 1.13763550e-01] [2.66087196e-01 5.63499585e-01 6.13763550e-01] [2.33912804e-01 6.34995849e-02 6.13763550e-01] [7.66087196e-01 9.36500415e-01 1.13763550e-01] [7.66087196e-01 6.34995849e-02 8.86236450e-01] [2.33912804e-01 9.36500415e-01 3.86236450e-01] [7.33912804e-01 5.63499585e-01 6.13763550e-01] [2.66087196e-01 4.36500415e-01 1.13763550e-01] [2.66087196e-01 5.63499585e-01 8.86236450e-01] [7.33912804e-01 4.36500415e-01 3.86236450e-01] [8.97996353e-01 2.81454581e-01 3.84779975e-01] [1.02003647e-01 7.18545419e-01 8.84779975e-01] [1.02003647e-01 2.81454581e-01 1.15220025e-01] [8.97996353e-01 7.18545419e-01 6.15220025e-01] [3.97996353e-01 7.81454581e-01 3.84779975e-01] [6.02003647e-01 2.18545419e-01 8.84779975e-01] [6.02003647e-01 7.81454581e-01 1.15220025e-01] [3.97996353e-01 2.18545419e-01 6.15220025e-01] [1.02003647e-01 7.18545419e-01 6.15220025e-01] [8.97996353e-01 2.81454581e-01 1.15220025e-01] [8.97996353e-01 7.18545419e-01 8.84779975e-01] [1.02003647e-01 2.81454581e-01 3.84779975e-01] [6.02003647e-01 2.18545419e-01 6.15220025e-01] [3.97996353e-01 7.81454581e-01 1.15220025e-01] [3.97996353e-01 2.18545419e-01 8.84779975e-01] [6.02003647e-01 7.81454581e-01 3.84779975e-01]] cellpar = Cell([[10.493719043617629, -1.8919132759625352e-35, 0.0], [-1.877456978582706e-35, 8.976386040143584, 0.0], [0.0, 0.0, 8.274220093061519]]) forces = [[-8.27810025e-30 7.43150570e+00 0.00000000e+00] [ 4.13905790e-30 -7.43150570e+00 9.79081313e-30] [-1.55433737e-35 7.43150570e+00 0.00000000e+00] [ 1.55433737e-35 -7.43150570e+00 -6.52720875e-30] [ 2.19740465e+00 -3.96170224e-36 1.30544175e-29] [-2.19740465e+00 3.96170224e-36 0.00000000e+00] [ 2.19740465e+00 -3.96170224e-36 2.61088350e-29] [-2.19740465e+00 1.23919640e-29 0.00000000e+00] [-2.19740465e+00 3.96170224e-36 3.91632525e-29] [ 2.19740465e+00 -3.96170224e-36 0.00000000e+00] [-2.19740465e+00 3.96170224e-36 -2.61088350e-29] [ 2.19740465e+00 -1.41622440e-29 0.00000000e+00] [ 3.63104251e-36 -1.73605253e+00 -1.11260917e-01] [ 2.06951754e-30 1.73605253e+00 -1.11260917e-01] [-2.06951754e-30 -1.73605253e+00 1.11260917e-01] [-3.63104251e-36 1.73605253e+00 1.11260917e-01] [ 3.63104251e-36 -1.73605253e+00 -1.11260917e-01] [-3.63104251e-36 1.73605253e+00 -1.11260917e-01] [-4.13903872e-30 -1.73605253e+00 1.11260917e-01] [ 4.13903872e-30 1.73605253e+00 1.11260917e-01] [-1.65561752e-29 2.76457552e+00 -1.53519385e+00] [ 1.65561752e-29 -2.76457552e+00 -1.53519385e+00] [ 1.65561636e-29 2.76457552e+00 1.53519385e+00] [-1.65561636e-29 -2.76457552e+00 1.53519385e+00] [-5.78225087e-36 2.76457552e+00 -1.53519385e+00] [ 5.78225087e-36 -2.76457552e+00 -1.53519385e+00] [-5.78225087e-36 2.76457552e+00 1.53519385e+00] [ 5.78225087e-36 -2.76457552e+00 1.53519385e+00] [-8.67188707e-01 5.92670368e+00 0.00000000e+00] [ 8.67188707e-01 -5.92670368e+00 7.34310985e-30] [ 8.67188707e-01 5.92670368e+00 0.00000000e+00] [-8.67188707e-01 -5.92670368e+00 -1.95816263e-29] [-8.67188707e-01 5.92670368e+00 0.00000000e+00] [ 8.67188707e-01 -5.92670368e+00 1.63180219e-30] [ 8.67188707e-01 5.92670368e+00 0.00000000e+00] [-8.67188707e-01 -5.92670368e+00 2.28452306e-29] [-3.25009781e+00 -3.57530255e+00 0.00000000e+00] [ 3.25009781e+00 3.57530255e+00 -9.79081313e-30] [ 3.25009781e+00 -3.57530255e+00 0.00000000e+00] [-3.25009781e+00 3.57530255e+00 -1.95816263e-29] [-3.25009781e+00 -3.57530255e+00 0.00000000e+00] [ 3.25009781e+00 3.57530255e+00 2.61088350e-29] [ 3.25009781e+00 -3.57530255e+00 0.00000000e+00] [-3.25009781e+00 3.57530255e+00 -4.24268569e-29] [ 3.51886929e+00 3.01575947e+00 -1.82810265e+00] [-3.51886929e+00 -3.01575947e+00 -1.82810265e+00] [-3.51886929e+00 3.01575947e+00 1.82810265e+00] [ 3.51886929e+00 -3.01575947e+00 1.82810265e+00] [ 3.51886929e+00 3.01575947e+00 -1.82810265e+00] [-3.51886929e+00 -3.01575947e+00 -1.82810265e+00] [-3.51886929e+00 3.01575947e+00 1.82810265e+00] [ 3.51886929e+00 -3.01575947e+00 1.82810265e+00] [-3.51886929e+00 -3.01575947e+00 1.82810265e+00] [ 3.51886929e+00 3.01575947e+00 1.82810265e+00] [ 3.51886929e+00 -3.01575947e+00 -1.82810265e+00] [-3.51886929e+00 3.01575947e+00 -1.82810265e+00] [-3.51886929e+00 -3.01575947e+00 1.82810265e+00] [ 3.51886929e+00 3.01575947e+00 1.82810265e+00] [ 3.51886929e+00 -3.01575947e+00 -1.82810265e+00] [-3.51886929e+00 3.01575947e+00 -1.82810265e+00] [ 3.31829533e-01 -1.59318775e+00 2.88864545e+00] [-3.31829533e-01 1.59318775e+00 2.88864545e+00] [-3.31829533e-01 -1.59318775e+00 -2.88864545e+00] [ 3.31829533e-01 1.59318775e+00 -2.88864545e+00] [ 3.31829533e-01 -1.59318775e+00 2.88864545e+00] [-3.31829533e-01 1.59318775e+00 2.88864545e+00] [-3.31829533e-01 -1.59318775e+00 -2.88864545e+00] [ 3.31829533e-01 1.59318775e+00 -2.88864545e+00] [-3.31829533e-01 1.59318775e+00 -2.88864545e+00] [ 3.31829533e-01 -1.59318775e+00 -2.88864545e+00] [ 3.31829533e-01 1.59318775e+00 2.88864545e+00] [-3.31829533e-01 -1.59318775e+00 2.88864545e+00] [-3.31829533e-01 1.59318775e+00 -2.88864545e+00] [ 3.31829533e-01 -1.59318775e+00 -2.88864545e+00] [ 3.31829533e-01 1.59318775e+00 2.88864545e+00] [-3.31829533e-01 -1.59318775e+00 2.88864545e+00] [-5.02531787e+00 1.15906622e+00 4.89212621e-01] [ 5.02531787e+00 -1.15906622e+00 4.89212621e-01] [ 5.02531787e+00 1.15906622e+00 -4.89212621e-01] [-5.02531787e+00 -1.15906622e+00 -4.89212621e-01] [-5.02531787e+00 1.15906622e+00 4.89212621e-01] [ 5.02531787e+00 -1.15906622e+00 4.89212621e-01] [ 5.02531787e+00 1.15906622e+00 -4.89212621e-01] [-5.02531787e+00 -1.15906622e+00 -4.89212621e-01] [ 5.02531787e+00 -1.15906622e+00 -4.89212621e-01] [-5.02531787e+00 1.15906622e+00 -4.89212621e-01] [-5.02531787e+00 -1.15906622e+00 4.89212621e-01] [ 5.02531787e+00 1.15906622e+00 4.89212621e-01] [ 5.02531787e+00 -1.15906622e+00 -4.89212621e-01] [-5.02531787e+00 1.15906622e+00 -4.89212621e-01] [-5.02531787e+00 -1.15906622e+00 4.89212621e-01] [ 5.02531787e+00 1.15906622e+00 4.89212621e-01]] stress = [1.56984668e-01 2.42092047e-01 1.21136569e+00 0.00000000e+00 0.00000000e+00 3.34987749e-32] energy per atom = -21.64761697179749 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0