element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_177_j2lm_n Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['12.7373', '0.29654636', '0.38634658', '0.17897304', '0.59169921', '0.24560526', '0.14195821', '0.45535319', '0.84534931'] Parameter values for parameter set 1: ['13.1572', '0.29582282', '0.38597761', '0.60800398', '0.20719885', '0.55276763', '0.65068562', '0.51951883', '0.15651577'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.61365342 0. 0. ] [0.82102696 0.17897304 0. ] [0.40830079 0.59169921 0. ] [0.75439474 0.24560526 0.5 ] [0.68660502 0.14195821 0.84534931]] spacegroup = 177 cell = [[12.7373, 0, 0], [-6.36865, 11.030825375624, 0], [0, 0, 3.7772]] ========================================= Step Time Energy fmax BFGS: 0 17:33:03 -464.978995 2.732394 BFGS: 1 17:33:04 -466.076635 1.343412 BFGS: 2 17:33:04 -466.526962 0.591133 BFGS: 3 17:33:04 -466.604991 0.333598 BFGS: 4 17:33:04 -466.644243 0.330606 BFGS: 5 17:33:04 -466.670132 0.348811 BFGS: 6 17:33:04 -466.696537 0.385530 BFGS: 7 17:33:04 -466.710423 0.415007 BFGS: 8 17:33:05 -466.720356 0.435085 BFGS: 9 17:33:05 -466.729998 0.446152 BFGS: 10 17:33:06 -466.743949 0.450163 BFGS: 11 17:33:06 -466.758115 0.447973 BFGS: 12 17:33:07 -466.773520 0.443824 BFGS: 13 17:33:07 -466.789607 0.438941 BFGS: 14 17:33:08 -466.806446 0.433728 BFGS: 15 17:33:08 -466.823651 0.428338 BFGS: 16 17:33:09 -466.841239 0.422850 BFGS: 17 17:33:09 -466.859030 0.417301 BFGS: 18 17:33:09 -466.878127 0.411904 BFGS: 19 17:33:10 -466.896541 0.406344 BFGS: 20 17:33:10 -466.914868 0.400758 BFGS: 21 17:33:10 -466.933163 0.395171 BFGS: 22 17:33:10 -466.952568 0.389800 BFGS: 23 17:33:11 -466.970769 0.384285 BFGS: 24 17:33:11 -466.989068 0.378774 BFGS: 25 17:33:11 -467.008284 0.373456 BFGS: 26 17:33:11 -467.026380 0.368002 BFGS: 27 17:33:12 -467.044400 0.362576 BFGS: 28 17:33:12 -467.066878 0.357907 BFGS: 29 17:33:12 -467.085613 0.352698 BFGS: 30 17:33:12 -467.103344 0.347430 BFGS: 31 17:33:13 -467.121959 0.342360 BFGS: 32 17:33:13 -467.139298 0.337167 BFGS: 33 17:33:13 -467.157633 0.332186 BFGS: 34 17:33:13 -467.174754 0.327087 BFGS: 35 17:33:14 -467.191732 0.322023 BFGS: 36 17:33:14 -467.210629 0.317330 BFGS: 37 17:33:14 -467.227034 0.312386 BFGS: 38 17:33:15 -467.243523 0.308043 BFGS: 39 17:33:15 -467.260883 0.304565 BFGS: 40 17:33:15 -467.277169 0.301092 BFGS: 41 17:33:16 -467.293265 0.297600 BFGS: 42 17:33:16 -467.309208 0.294094 BFGS: 43 17:33:16 -467.329085 0.290684 BFGS: 44 17:33:16 -467.345060 0.291442 BFGS: 45 17:33:17 -467.360925 0.293096 BFGS: 46 17:33:17 -467.376274 0.294712 BFGS: 47 17:33:18 -467.391529 0.296287 BFGS: 48 17:33:18 -467.406574 0.297825 BFGS: 49 17:33:18 -467.420516 0.299416 BFGS: 50 17:33:18 -467.435369 0.300862 BFGS: 51 17:33:18 -467.450018 0.302282 BFGS: 52 17:33:19 -467.464531 0.303663 BFGS: 53 17:33:19 -467.480057 0.304986 BFGS: 54 17:33:20 -467.494677 0.306290 BFGS: 55 17:33:20 -467.508908 0.307558 BFGS: 56 17:33:20 -467.523010 0.308784 BFGS: 57 17:33:20 -467.537996 0.309951 BFGS: 58 17:33:20 -467.553943 0.310987 BFGS: 59 17:33:20 -467.567538 0.312102 BFGS: 60 17:33:21 -467.581479 0.313162 BFGS: 61 17:33:21 -467.595342 0.314171 BFGS: 62 17:33:21 -467.610740 0.315007 BFGS: 63 17:33:21 -467.623964 0.315934 BFGS: 64 17:33:21 -467.637199 0.316808 BFGS: 65 17:33:22 -467.650169 0.317629 BFGS: 66 17:33:22 -467.663094 0.318395 BFGS: 67 17:33:23 -467.679153 0.319094 BFGS: 68 17:33:24 -467.691754 0.319755 BFGS: 69 17:33:24 -467.706412 0.320297 BFGS: 70 17:33:24 -467.718853 0.320851 BFGS: 71 17:33:24 -467.731102 0.321351 BFGS: 72 17:33:24 -467.745462 0.321653 BFGS: 73 17:33:24 -467.757919 0.321999 BFGS: 74 17:33:24 -467.769862 0.322288 BFGS: 75 17:33:24 -467.781872 0.322502 BFGS: 76 17:33:25 -467.793655 0.322636 BFGS: 77 17:33:25 -467.809468 0.322530 BFGS: 78 17:33:25 -467.821045 0.322500 BFGS: 79 17:33:25 -467.831451 0.322527 BFGS: 80 17:33:25 -467.841618 0.322439 BFGS: 81 17:33:25 -467.852692 0.322158 BFGS: 82 17:33:25 -467.863732 0.321784 BFGS: 83 17:33:25 -467.874629 0.321310 BFGS: 84 17:33:25 -467.885468 0.320731 BFGS: 85 17:33:25 -467.896063 0.320043 BFGS: 86 17:33:25 -467.911005 0.319183 BFGS: 87 17:33:25 -467.921718 0.318261 BFGS: 88 17:33:26 -467.931937 0.317259 BFGS: 89 17:33:26 -467.941953 0.316219 BFGS: 90 17:33:26 -467.952866 0.314908 BFGS: 91 17:33:26 -467.962630 0.313563 BFGS: 92 17:33:26 -467.972239 0.312049 BFGS: 93 17:33:26 -467.982994 0.310353 BFGS: 94 17:33:26 -468.001645 0.308401 BFGS: 95 17:33:26 -468.011745 0.306450 BFGS: 96 17:33:26 -468.020669 0.304396 BFGS: 97 17:33:26 -468.029737 0.302170 BFGS: 98 17:33:26 -468.040314 0.299748 BFGS: 99 17:33:27 -468.048730 0.297158 BFGS: 100 17:33:27 -468.056172 0.294476 BFGS: 101 17:33:27 -468.063149 0.291584 BFGS: 102 17:33:27 -468.074075 0.288370 BFGS: 103 17:33:28 -468.082694 0.284891 BFGS: 104 17:33:29 -468.089901 0.281262 BFGS: 105 17:33:30 -468.098018 0.277321 BFGS: 106 17:33:30 -468.106869 0.273122 BFGS: 107 17:33:30 -468.113375 0.268676 BFGS: 108 17:33:30 -468.119924 0.263918 BFGS: 109 17:33:30 -468.125635 0.258838 BFGS: 110 17:33:30 -468.132754 0.253333 BFGS: 111 17:33:30 -468.138158 0.247457 BFGS: 112 17:33:30 -468.143303 0.241131 BFGS: 113 17:33:30 -468.155623 0.234401 BFGS: 114 17:33:31 -468.162322 0.227057 BFGS: 115 17:33:31 -468.169720 0.219170 BFGS: 116 17:33:31 -468.173892 0.210605 BFGS: 117 17:33:31 -468.177738 0.201169 BFGS: 118 17:33:31 -468.181248 0.190625 BFGS: 119 17:33:31 -468.183504 0.178734 BFGS: 120 17:33:31 -468.185490 0.164859 BFGS: 121 17:33:31 -468.188577 0.147880 BFGS: 122 17:33:31 -468.191859 0.139862 BFGS: 123 17:33:31 -468.194883 0.143220 BFGS: 124 17:33:31 -468.200033 0.134392 BFGS: 125 17:33:31 -468.205854 0.108722 BFGS: 126 17:33:31 -468.208378 0.090520 BFGS: 127 17:33:32 -468.211268 0.082224 BFGS: 128 17:33:32 -468.213924 0.078108 BFGS: 129 17:33:32 -468.215864 0.072281 BFGS: 130 17:33:32 -468.211956 0.064698 BFGS: 131 17:33:32 -468.213283 0.054274 BFGS: 132 17:33:32 -468.213747 0.040840 BFGS: 133 17:33:32 -468.213950 0.031703 BFGS: 134 17:33:32 -468.214677 0.009079 BFGS: 135 17:33:32 -468.214607 0.005690 BFGS: 136 17:33:32 -468.214716 0.003055 BFGS: 137 17:33:32 -468.214718 0.002081 BFGS: 138 17:33:32 -468.214726 0.001795 BFGS: 139 17:33:32 -468.214735 0.001221 BFGS: 140 17:33:32 -468.214735 0.001068 BFGS: 141 17:33:32 -468.214728 0.000429 BFGS: 142 17:33:32 -468.214725 0.000065 BFGS: 143 17:33:32 -468.214714 0.000009 BFGS: 144 17:33:33 -468.214725 0.000002 BFGS: 145 17:33:33 -468.214729 0.000001 BFGS: 146 17:33:33 -468.214741 0.000001 BFGS: 147 17:33:33 -468.214725 0.000001 BFGS: 148 17:33:33 -468.214733 0.000001 BFGS: 149 17:33:33 -468.214732 0.000001 BFGS: 150 17:33:33 -468.214722 0.000000 BFGS: 151 17:33:33 -468.214720 0.000000 BFGS: 152 17:33:33 -468.214713 0.000001 BFGS: 153 17:33:33 -468.214730 0.000001 BFGS: 154 17:33:33 -468.214717 0.000050 BFGS: 155 17:33:33 -468.214728 0.000027 BFGS: 156 17:33:33 -468.214720 0.000017 BFGS: 157 17:33:33 -468.214720 0.000007 BFGS: 158 17:33:33 -468.214728 0.000001 BFGS: 159 17:33:33 -468.214727 0.000001 BFGS: 160 17:33:33 -468.214720 0.000002 BFGS: 161 17:33:33 -468.214720 0.000001 BFGS: 162 17:33:33 -468.214732 0.000001 BFGS: 163 17:33:33 -468.214721 0.000001 BFGS: 164 17:33:33 -468.214718 0.000002 BFGS: 165 17:33:33 -468.214723 0.000002 BFGS: 166 17:33:33 -468.214729 0.000001 BFGS: 167 17:33:33 -468.214719 0.000001 BFGS: 168 17:33:33 -468.214729 0.000001 BFGS: 169 17:33:33 -468.214727 0.000001 BFGS: 170 17:33:34 -468.214722 0.000002 BFGS: 171 17:33:34 -468.214726 0.000004 BFGS: 172 17:33:34 -468.214737 0.000002 BFGS: 173 17:33:35 -468.214718 0.000001 BFGS: 174 17:33:35 -468.214713 0.000001 BFGS: 175 17:33:36 -468.214718 0.000001 BFGS: 176 17:33:36 -468.214714 0.000001 BFGS: 177 17:33:37 -468.214719 0.000001 BFGS: 178 17:33:37 -468.214714 0.000001 BFGS: 179 17:33:37 -468.214719 0.000001 BFGS: 180 17:33:37 -468.214714 0.000001 BFGS: 181 17:33:38 -468.214718 0.000001 BFGS: 182 17:33:38 -468.214713 0.000002 BFGS: 183 17:33:38 -468.214715 0.000001 BFGS: 184 17:33:39 -468.214715 0.000001 BFGS: 185 17:33:39 -468.214715 0.000001 BFGS: 186 17:33:39 -468.214715 0.000001 BFGS: 187 17:33:39 -468.214714 0.000002 BFGS: 188 17:33:39 -468.214715 0.000001 BFGS: 189 17:33:39 -468.214714 0.000002 BFGS: 190 17:33:39 -468.214715 0.000001 BFGS: 191 17:33:39 -468.214714 0.000002 BFGS: 192 17:33:39 -468.214715 0.000001 BFGS: 193 17:33:40 -468.214714 0.000002 BFGS: 194 17:33:40 -468.214717 0.000001 BFGS: 195 17:33:40 -468.214714 0.000001 BFGS: 196 17:33:41 -468.214716 0.000001 BFGS: 197 17:33:41 -468.214714 0.000001 BFGS: 198 17:33:41 -468.214717 0.000001 BFGS: 199 17:33:41 -468.214715 0.000001 BFGS: 200 17:33:42 -468.214717 0.000001 BFGS: 201 17:33:42 -468.214713 0.000001 BFGS: 202 17:33:42 -468.214716 0.000001 BFGS: 203 17:33:42 -468.214715 0.000001 BFGS: 204 17:33:43 -468.214716 0.000001 BFGS: 205 17:33:43 -468.214717 0.000001 BFGS: 206 17:33:43 -468.214716 0.000001 BFGS: 207 17:33:44 -468.214717 0.000001 BFGS: 208 17:33:44 -468.214716 0.000001 BFGS: 209 17:33:44 -468.214717 0.000001 BFGS: 210 17:33:44 -468.214715 0.000001 BFGS: 211 17:33:45 -468.214717 0.000001 BFGS: 212 17:33:45 -468.214715 0.000001 BFGS: 213 17:33:45 -468.214717 0.000001 BFGS: 214 17:33:45 -468.214715 0.000001 BFGS: 215 17:33:46 -468.214716 0.000001 BFGS: 216 17:33:46 -468.214715 0.000001 BFGS: 217 17:33:46 -468.214716 0.000001 BFGS: 218 17:33:46 -468.214715 0.000001 BFGS: 219 17:33:46 -468.214716 0.000001 BFGS: 220 17:33:47 -468.214714 0.000001 BFGS: 221 17:33:47 -468.214714 0.000001 BFGS: 222 17:33:47 -468.214714 0.000001 BFGS: 223 17:33:48 -468.214715 0.000001 BFGS: 224 17:33:48 -468.214714 0.000001 BFGS: 225 17:33:48 -468.214714 0.000001 BFGS: 226 17:33:49 -468.214714 0.000001 BFGS: 227 17:33:49 -468.214714 0.000001 BFGS: 228 17:33:49 -468.214714 0.000001 BFGS: 229 17:33:49 -468.214714 0.000001 BFGS: 230 17:33:50 -468.214714 0.000001 BFGS: 231 17:33:50 -468.214724 0.000001 BFGS: 232 17:33:50 -468.214714 0.000001 BFGS: 233 17:33:50 -468.214714 0.000001 BFGS: 234 17:33:51 -468.214716 0.000001 BFGS: 235 17:33:51 -468.214715 0.000001 BFGS: 236 17:33:51 -468.214717 0.000001 BFGS: 237 17:33:51 -468.214715 0.000001 BFGS: 238 17:33:52 -468.214726 0.000001 BFGS: 239 17:33:52 -468.214714 0.000001 BFGS: 240 17:33:52 -468.214715 0.000001 BFGS: 241 17:33:52 -468.214718 0.000001 BFGS: 242 17:33:52 -468.214718 0.000001 BFGS: 243 17:33:52 -468.214726 0.000001 BFGS: 244 17:33:53 -468.214715 0.000001 BFGS: 245 17:33:53 -468.214718 0.000001 BFGS: 246 17:33:53 -468.214715 0.000001 BFGS: 247 17:33:53 -468.214720 0.000001 BFGS: 248 17:33:53 -468.214726 0.000001 BFGS: 249 17:33:53 -468.214719 0.000001 BFGS: 250 17:33:53 -468.214715 0.000001 BFGS: 251 17:33:54 -468.214717 0.000001 BFGS: 252 17:33:54 -468.214726 0.000001 BFGS: 253 17:33:54 -468.214724 0.000001 BFGS: 254 17:33:54 -468.214722 0.000001 BFGS: 255 17:33:54 -468.214726 0.000001 BFGS: 256 17:33:54 -468.214725 0.000001 BFGS: 257 17:33:55 -468.214726 0.000001 BFGS: 258 17:33:55 -468.214733 0.000001 BFGS: 259 17:33:55 -468.214723 0.000001 BFGS: 260 17:33:55 -468.214726 0.000001 BFGS: 261 17:33:55 -468.214733 0.000001 BFGS: 262 17:33:55 -468.214723 0.000001 BFGS: 263 17:33:55 -468.214734 0.000001 BFGS: 264 17:33:56 -468.214723 0.000001 BFGS: 265 17:33:56 -468.214726 0.000001 BFGS: 266 17:33:56 -468.214733 0.000001 BFGS: 267 17:33:56 -468.214723 0.000001 BFGS: 268 17:33:56 -468.214734 0.000001 BFGS: 269 17:33:56 -468.214723 0.000001 BFGS: 270 17:33:56 -468.214735 0.000001 BFGS: 271 17:33:57 -468.214723 0.000001 BFGS: 272 17:33:57 -468.214735 0.000001 BFGS: 273 17:33:57 -468.214723 0.000001 BFGS: 274 17:33:57 -468.214735 0.000001 BFGS: 275 17:33:57 -468.214723 0.000001 BFGS: 276 17:33:57 -468.214734 0.000001 BFGS: 277 17:33:57 -468.214723 0.000001 BFGS: 278 17:33:57 -468.214735 0.000001 BFGS: 279 17:33:57 -468.214723 0.000001 BFGS: 280 17:33:58 -468.214735 0.000001 BFGS: 281 17:33:58 -468.214723 0.000001 BFGS: 282 17:33:58 -468.214735 0.000001 BFGS: 283 17:33:58 -468.214723 0.000001 BFGS: 284 17:33:58 -468.214735 0.000001 BFGS: 285 17:33:58 -468.214723 0.000001 BFGS: 286 17:33:58 -468.214735 0.000001 BFGS: 287 17:33:58 -468.214723 0.000001 BFGS: 288 17:33:59 -468.214735 0.000001 BFGS: 289 17:33:59 -468.214723 0.000001 BFGS: 290 17:33:59 -468.214735 0.000001 BFGS: 291 17:33:59 -468.214722 0.000001 BFGS: 292 17:33:59 -468.214735 0.000001 BFGS: 293 17:33:59 -468.214722 0.000001 BFGS: 294 17:33:59 -468.214735 0.000001 BFGS: 295 17:33:59 -468.214722 0.000001 BFGS: 296 17:34:00 -468.214735 0.000001 BFGS: 297 17:34:00 -468.214722 0.000001 BFGS: 298 17:34:00 -468.214735 0.000001 BFGS: 299 17:34:00 -468.214722 0.000001 BFGS: 300 17:34:00 -468.214735 0.000001 BFGS: 301 17:34:00 -468.214722 0.000001 BFGS: 302 17:34:00 -468.214735 0.000001 BFGS: 303 17:34:00 -468.214722 0.000001 BFGS: 304 17:34:01 -468.214735 0.000001 BFGS: 305 17:34:01 -468.214722 0.000001 BFGS: 306 17:34:01 -468.214735 0.000001 BFGS: 307 17:34:01 -468.214722 0.000001 BFGS: 308 17:34:01 -468.214735 0.000001 BFGS: 309 17:34:01 -468.214722 0.000001 BFGS: 310 17:34:01 -468.214735 0.000001 BFGS: 311 17:34:02 -468.214722 0.000001 BFGS: 312 17:34:02 -468.214734 0.000001 BFGS: 313 17:34:02 -468.214722 0.000001 BFGS: 314 17:34:02 -468.214734 0.000001 BFGS: 315 17:34:02 -468.214725 0.000001 BFGS: 316 17:34:02 -468.214734 0.000001 BFGS: 317 17:34:02 -468.214722 0.000001 BFGS: 318 17:34:03 -468.214734 0.000001 BFGS: 319 17:34:03 -468.214725 0.000001 BFGS: 320 17:34:03 -468.214734 0.000001 BFGS: 321 17:34:03 -468.214722 0.000001 BFGS: 322 17:34:04 -468.214734 0.000001 BFGS: 323 17:34:04 -468.214726 0.000001 BFGS: 324 17:34:04 -468.214734 0.000001 BFGS: 325 17:34:04 -468.214722 0.000001 BFGS: 326 17:34:04 -468.214734 0.000001 BFGS: 327 17:34:04 -468.214725 0.000001 BFGS: 328 17:34:05 -468.214735 0.000001 BFGS: 329 17:34:05 -468.214723 0.000001 BFGS: 330 17:34:05 -468.214734 0.000001 BFGS: 331 17:34:05 -468.214725 0.000001 BFGS: 332 17:34:05 -468.214735 0.000001 BFGS: 333 17:34:05 -468.214726 0.000001 BFGS: 334 17:34:05 -468.214735 0.000001 BFGS: 335 17:34:05 -468.214722 0.000001 BFGS: 336 17:34:06 -468.214735 0.000001 BFGS: 337 17:34:06 -468.214725 0.000001 BFGS: 338 17:34:06 -468.214734 0.000001 BFGS: 339 17:34:06 -468.214725 0.000001 BFGS: 340 17:34:06 -468.214735 0.000001 BFGS: 341 17:34:06 -468.214720 0.000001 BFGS: 342 17:34:06 -468.214735 0.000001 BFGS: 343 17:34:06 -468.214725 0.000001 BFGS: 344 17:34:06 -468.214734 0.000001 BFGS: 345 17:34:07 -468.214725 0.000001 BFGS: 346 17:34:07 -468.214734 0.000001 BFGS: 347 17:34:07 -468.214720 0.000001 BFGS: 348 17:34:07 -468.214735 0.000001 BFGS: 349 17:34:07 -468.214725 0.000001 BFGS: 350 17:34:07 -468.214734 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0.000000 BFGS: 9907 17:39:23 -468.214739 0.000000 BFGS: 9908 17:39:23 -468.214739 0.000000 BFGS: 9909 17:39:23 -468.214730 0.000001 BFGS: 9910 17:39:23 -468.214738 0.000000 BFGS: 9911 17:39:23 -468.214739 0.000000 BFGS: 9912 17:39:23 -468.214738 0.000000 BFGS: 9913 17:39:23 -468.214739 0.000000 BFGS: 9914 17:39:23 -468.214739 0.000000 BFGS: 9915 17:39:23 -468.214739 0.000000 BFGS: 9916 17:39:23 -468.214739 0.000000 BFGS: 9917 17:39:23 -468.214730 0.000001 BFGS: 9918 17:39:23 -468.214738 0.000000 BFGS: 9919 17:39:23 -468.214739 0.000000 BFGS: 9920 17:39:23 -468.214738 0.000000 BFGS: 9921 17:39:23 -468.214739 0.000000 BFGS: 9922 17:39:23 -468.214739 0.000000 BFGS: 9923 17:39:23 -468.214739 0.000000 BFGS: 9924 17:39:23 -468.214739 0.000000 BFGS: 9925 17:39:23 -468.214730 0.000001 BFGS: 9926 17:39:23 -468.214738 0.000000 BFGS: 9927 17:39:23 -468.214739 0.000000 BFGS: 9928 17:39:23 -468.214738 0.000000 BFGS: 9929 17:39:24 -468.214739 0.000000 BFGS: 9930 17:39:24 -468.214739 0.000000 BFGS: 9931 17:39:24 -468.214739 0.000000 BFGS: 9932 17:39:24 -468.214739 0.000000 BFGS: 9933 17:39:24 -468.214730 0.000001 BFGS: 9934 17:39:24 -468.214738 0.000000 BFGS: 9935 17:39:24 -468.214739 0.000000 BFGS: 9936 17:39:24 -468.214738 0.000000 BFGS: 9937 17:39:24 -468.214739 0.000000 BFGS: 9938 17:39:24 -468.214739 0.000000 BFGS: 9939 17:39:24 -468.214739 0.000000 BFGS: 9940 17:39:24 -468.214739 0.000000 BFGS: 9941 17:39:24 -468.214730 0.000001 BFGS: 9942 17:39:24 -468.214738 0.000000 BFGS: 9943 17:39:24 -468.214739 0.000000 BFGS: 9944 17:39:24 -468.214738 0.000000 BFGS: 9945 17:39:24 -468.214739 0.000000 BFGS: 9946 17:39:24 -468.214739 0.000000 BFGS: 9947 17:39:24 -468.214739 0.000000 BFGS: 9948 17:39:24 -468.214739 0.000000 BFGS: 9949 17:39:24 -468.214730 0.000001 BFGS: 9950 17:39:24 -468.214738 0.000000 BFGS: 9951 17:39:24 -468.214739 0.000000 BFGS: 9952 17:39:24 -468.214738 0.000000 BFGS: 9953 17:39:24 -468.214739 0.000000 BFGS: 9954 17:39:24 -468.214739 0.000000 BFGS: 9955 17:39:24 -468.214739 0.000000 BFGS: 9956 17:39:24 -468.214739 0.000000 BFGS: 9957 17:39:24 -468.214739 0.000000 BFGS: 9958 17:39:25 -468.214730 0.000001 BFGS: 9959 17:39:25 -468.214738 0.000000 BFGS: 9960 17:39:25 -468.214739 0.000000 BFGS: 9961 17:39:25 -468.214738 0.000000 BFGS: 9962 17:39:25 -468.214739 0.000000 BFGS: 9963 17:39:25 -468.214739 0.000000 BFGS: 9964 17:39:25 -468.214739 0.000000 BFGS: 9965 17:39:25 -468.214739 0.000000 BFGS: 9966 17:39:25 -468.214730 0.000001 BFGS: 9967 17:39:25 -468.214738 0.000000 BFGS: 9968 17:39:25 -468.214739 0.000000 BFGS: 9969 17:39:25 -468.214738 0.000000 BFGS: 9970 17:39:25 -468.214739 0.000000 BFGS: 9971 17:39:25 -468.214739 0.000000 BFGS: 9972 17:39:25 -468.214739 0.000000 BFGS: 9973 17:39:25 -468.214739 0.000000 BFGS: 9974 17:39:25 -468.214730 0.000001 BFGS: 9975 17:39:25 -468.214738 0.000000 BFGS: 9976 17:39:25 -468.214739 0.000000 BFGS: 9977 17:39:25 -468.214738 0.000000 BFGS: 9978 17:39:25 -468.214739 0.000000 BFGS: 9979 17:39:25 -468.214739 0.000000 BFGS: 9980 17:39:25 -468.214739 0.000000 BFGS: 9981 17:39:25 -468.214738 0.000000 BFGS: 9982 17:39:25 -468.214739 0.000000 BFGS: 9983 17:39:25 -468.214730 0.000001 BFGS: 9984 17:39:25 -468.214738 0.000000 BFGS: 9985 17:39:26 -468.214739 0.000000 BFGS: 9986 17:39:26 -468.214738 0.000000 BFGS: 9987 17:39:26 -468.214739 0.000000 BFGS: 9988 17:39:26 -468.214739 0.000000 BFGS: 9989 17:39:26 -468.214739 0.000000 BFGS: 9990 17:39:26 -468.214739 0.000000 BFGS: 9991 17:39:26 -468.214730 0.000001 BFGS: 9992 17:39:26 -468.214738 0.000000 BFGS: 9993 17:39:26 -468.214739 0.000000 BFGS: 9994 17:39:26 -468.214738 0.000000 BFGS: 9995 17:39:26 -468.214739 0.000000 BFGS: 9996 17:39:26 -468.214739 0.000000 BFGS: 9997 17:39:26 -468.214739 0.000000 BFGS: 9998 17:39:26 -468.214739 0.000000 BFGS: 9999 17:39:26 -468.214730 0.000001 BFGS: 10000 17:39:26 -468.214738 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.2479716227028216e-07 eV/Angstrom Maximum stress component: 7.2468635855471974e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.26023966e-01 0.00000000e+00 2.43418863e-34] [1.00000000e+00 6.26023966e-01 0.00000000e+00] [3.73976034e-01 3.73976034e-01 4.92651017e-35] [3.73976034e-01 1.97185192e-31 0.00000000e+00] [1.00000000e+00 3.73976034e-01 0.00000000e+00] [6.26023966e-01 6.26023966e-01 0.00000000e+00] [8.22063124e-01 1.77936876e-01 0.00000000e+00] [8.22063124e-01 6.44126248e-01 0.00000000e+00] [3.55873752e-01 1.77936876e-01 3.26570558e-35] [1.77936876e-01 8.22063124e-01 3.32015760e-36] [1.77936876e-01 3.55873752e-01 4.11646718e-35] [6.44126248e-01 8.22063124e-01 7.06496402e-38] [4.24712097e-01 5.75287903e-01 3.42269134e-36] [4.24712097e-01 8.49424195e-01 5.21475366e-35] [1.50575805e-01 5.75287903e-01 2.72933198e-36] [5.75287903e-01 4.24712097e-01 1.68142897e-35] [5.75287903e-01 1.50575805e-01 1.24845485e-35] [8.49424195e-01 4.24712097e-01 1.32728902e-35] [7.53812892e-01 2.46187108e-01 5.00000000e-01] [7.53812892e-01 5.07625783e-01 5.00000000e-01] [4.92374217e-01 2.46187108e-01 5.00000000e-01] [2.46187108e-01 7.53812892e-01 5.00000000e-01] [2.46187108e-01 4.92374217e-01 5.00000000e-01] [5.07625783e-01 7.53812892e-01 5.00000000e-01] [6.87219436e-01 1.37162371e-01 8.62714829e-01] [8.62837629e-01 5.50057065e-01 8.62714829e-01] [4.49942935e-01 3.12780564e-01 8.62714829e-01] [3.12780564e-01 8.62837629e-01 8.62714829e-01] [1.37162371e-01 4.49942935e-01 8.62714829e-01] [5.50057065e-01 6.87219436e-01 8.62714829e-01] [1.37162371e-01 6.87219436e-01 1.37285171e-01] [5.50057065e-01 8.62837629e-01 1.37285171e-01] [3.12780564e-01 4.49942935e-01 1.37285171e-01] [8.62837629e-01 3.12780564e-01 1.37285171e-01] [4.49942935e-01 1.37162371e-01 1.37285171e-01] [6.87219436e-01 5.50057065e-01 1.37285171e-01]] cellpar = Cell([[13.28559000640876, 1.0693905217041118e-18, -6.27331703425871e-38], [-6.64279500320438, 11.50565844981465, 9.17559224523606e-38], [2.737294032452083e-37, -3.616850255871219e-37, 3.1975296714613615]]) forces = [[-2.83604688e-08 4.06067375e-22 -5.20893686e-26] [ 1.41802344e-08 -2.45608864e-08 2.75514016e-26] [ 1.41802344e-08 2.45608864e-08 2.75514016e-26] [ 2.83604688e-08 2.28280539e-27 2.06635512e-26] [-1.41802344e-08 2.45608864e-08 -4.13271024e-26] [-1.41802344e-08 -2.45608864e-08 5.51028032e-26] [ 5.76798381e-08 -3.33014701e-08 1.72196260e-26] [-6.31547895e-23 6.66029401e-08 6.88785040e-27] [-5.76798381e-08 -3.33014701e-08 1.37757008e-26] [-5.76798381e-08 3.33014701e-08 -3.44392520e-27] [-1.73121234e-22 -6.66029401e-08 3.44392520e-26] [ 5.76798381e-08 3.33014701e-08 -5.51028032e-26] [-1.94680053e-07 1.12398581e-07 1.50920131e-45] [ 2.34582634e-22 -2.24797162e-07 -2.75514016e-26] [ 1.94680053e-07 1.12398581e-07 2.75514016e-26] [ 1.94680053e-07 -1.12398581e-07 -2.75514016e-26] [-1.02707644e-22 2.24797162e-07 -2.75514016e-26] [-1.94680053e-07 -1.12398581e-07 1.37757008e-26] [ 1.54551945e-08 -8.92306071e-09 1.10205606e-25] [-8.21983914e-22 1.78461214e-08 4.82149528e-26] [-1.54551945e-08 -8.92306071e-09 4.13271024e-26] [-1.54551945e-08 8.92306071e-09 1.19811966e-46] [ 2.05849236e-22 -1.78461214e-08 2.75514016e-26] [ 1.54551945e-08 8.92306071e-09 1.03317756e-25] [-9.88069879e-09 3.94004103e-08 -5.31983213e-08] [-2.91814069e-08 -2.82571413e-08 -5.31983213e-08] [ 3.90621057e-08 -1.11432690e-08 -5.31983213e-08] [ 9.88069879e-09 -3.94004103e-08 -5.31983213e-08] [ 2.91814069e-08 2.82571413e-08 -5.31983213e-08] [-3.90621057e-08 1.11432690e-08 -5.31983213e-08] [ 3.90621057e-08 1.11432690e-08 5.31983213e-08] [-9.88069879e-09 -3.94004103e-08 5.31983213e-08] [-2.91814069e-08 2.82571413e-08 5.31983213e-08] [-3.90621057e-08 -1.11432690e-08 5.31983213e-08] [ 9.88069879e-09 3.94004103e-08 5.31983213e-08] [ 2.91814069e-08 -2.82571413e-08 5.31983213e-08]] stress = [-4.25081448e-09 -4.25081448e-09 7.24686359e-09 1.02923752e-30 -1.98076853e-31 4.19578160e-25] energy per atom = -13.00596494188836 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.61402239 0. 0. ] [0.60800398 0.39199602 0. ] [0.20719885 0.79280115 0. ] [0.55276763 0.44723237 0.5 ] [0.51951883 0.86883321 0.15651577]] spacegroup = 177 cell = [[13.1572, 0, 0], [-6.5786, 11.394469442673, 0], [0, 0, 3.8922]] ========================================= Step Time Energy fmax BFGS: 0 17:39:29 -455.864463 6.229101 BFGS: 1 17:39:30 -457.798590 3.242797 BFGS: 2 17:39:30 -459.059398 1.489855 BFGS: 3 17:39:30 -459.322492 0.320287 BFGS: 4 17:39:30 -459.354045 0.227098 BFGS: 5 17:39:30 -459.373802 0.193319 BFGS: 6 17:39:30 -459.381721 0.134925 BFGS: 7 17:39:30 -459.387751 0.127160 BFGS: 8 17:39:30 -459.391829 0.133243 BFGS: 9 17:39:30 -459.394783 0.144271 BFGS: 10 17:39:30 -459.397571 0.150075 BFGS: 11 17:39:30 -459.399007 0.146128 BFGS: 12 17:39:30 -459.404074 0.124067 BFGS: 13 17:39:30 -459.410370 0.094367 BFGS: 14 17:39:30 -459.416318 0.105170 BFGS: 15 17:39:30 -459.420360 0.091381 BFGS: 16 17:39:30 -459.420901 0.067744 BFGS: 17 17:39:30 -459.422098 0.044616 BFGS: 18 17:39:30 -459.422424 0.018815 BFGS: 19 17:39:31 -459.422459 0.006426 BFGS: 20 17:39:31 -459.422465 0.004819 BFGS: 21 17:39:31 -459.422463 0.004495 BFGS: 22 17:39:31 -459.422469 0.004181 BFGS: 23 17:39:31 -459.422468 0.004033 BFGS: 24 17:39:31 -459.422471 0.003851 BFGS: 25 17:39:31 -459.422474 0.003529 BFGS: 26 17:39:31 -459.422481 0.004883 BFGS: 27 17:39:31 -459.422511 0.007070 BFGS: 28 17:39:31 -459.422549 0.007924 BFGS: 29 17:39:31 -459.422536 0.005515 BFGS: 30 17:39:31 -459.422554 0.001778 BFGS: 31 17:39:31 -459.422550 0.000166 BFGS: 32 17:39:31 -459.422549 0.000011 BFGS: 33 17:39:31 -459.422553 0.000002 BFGS: 34 17:39:31 -459.422540 0.000000 BFGS: 35 17:39:31 -459.422542 0.000000 BFGS: 36 17:39:31 -459.422543 0.000000 BFGS: 37 17:39:31 -459.422545 0.000007 BFGS: 38 17:39:31 -459.422540 0.000013 BFGS: 39 17:39:32 -459.422545 0.000007 BFGS: 40 17:39:32 -459.422551 0.000001 BFGS: 41 17:39:32 -459.422541 0.000001 BFGS: 42 17:39:32 -459.422544 0.000000 BFGS: 43 17:39:32 -459.422542 0.000000 BFGS: 44 17:39:32 -459.422545 0.000000 BFGS: 45 17:39:32 -459.422544 0.000000 BFGS: 46 17:39:32 -459.422544 0.000000 BFGS: 47 17:39:32 -459.422544 0.000000 BFGS: 48 17:39:32 -459.422544 0.000000 BFGS: 49 17:39:32 -459.422545 0.000000 BFGS: 50 17:39:32 -459.422544 0.000000 BFGS: 51 17:39:32 -459.422544 0.000000 BFGS: 52 17:39:32 -459.422542 0.000000 BFGS: 53 17:39:32 -459.422544 0.000000 BFGS: 54 17:39:32 -459.422544 0.000000 BFGS: 55 17:39:32 -459.422544 0.000000 BFGS: 56 17:39:32 -459.422544 0.000000 BFGS: 57 17:39:32 -459.422544 0.000000 BFGS: 58 17:39:32 -459.422544 0.000000 BFGS: 59 17:39:32 -459.422544 0.000000 BFGS: 60 17:39:33 -459.422545 0.000000 BFGS: 61 17:39:33 -459.422542 0.000000 BFGS: 62 17:39:33 -459.422545 0.000000 BFGS: 63 17:39:33 -459.422545 0.000000 BFGS: 64 17:39:33 -459.422541 0.000000 BFGS: 65 17:39:33 -459.422546 0.000000 BFGS: 66 17:39:33 -459.422541 0.000000 BFGS: 67 17:39:33 -459.422547 0.000000 BFGS: 68 17:39:33 -459.422542 0.000000 BFGS: 69 17:39:33 -459.422544 0.000000 BFGS: 70 17:39:33 -459.422544 0.000000 BFGS: 71 17:39:33 -459.422544 0.000000 BFGS: 72 17:39:33 -459.422547 0.000000 BFGS: 73 17:39:33 -459.422544 0.000000 BFGS: 74 17:39:33 -459.422547 0.000000 BFGS: 75 17:39:33 -459.422544 0.000000 BFGS: 76 17:39:33 -459.422547 0.000000 BFGS: 77 17:39:33 -459.422544 0.000000 BFGS: 78 17:39:33 -459.422547 0.000000 BFGS: 79 17:39:34 -459.422544 0.000000 BFGS: 80 17:39:34 -459.422547 0.000000 BFGS: 81 17:39:34 -459.422544 0.000000 BFGS: 82 17:39:34 -459.422547 0.000000 BFGS: 83 17:39:34 -459.422544 0.000000 BFGS: 84 17:39:34 -459.422547 0.000000 BFGS: 85 17:39:34 -459.422544 0.000000 BFGS: 86 17:39:34 -459.422547 0.000000 BFGS: 87 17:39:34 -459.422544 0.000000 BFGS: 88 17:39:34 -459.422547 0.000000 BFGS: 89 17:39:34 -459.422544 0.000000 BFGS: 90 17:39:34 -459.422547 0.000000 BFGS: 91 17:39:34 -459.422544 0.000000 BFGS: 92 17:39:34 -459.422547 0.000000 BFGS: 93 17:39:34 -459.422544 0.000000 BFGS: 94 17:39:34 -459.422547 0.000000 BFGS: 95 17:39:34 -459.422544 0.000000 BFGS: 96 17:39:34 -459.422547 0.000000 BFGS: 97 17:39:35 -459.422544 0.000000 BFGS: 98 17:39:35 -459.422547 0.000000 BFGS: 99 17:39:35 -459.422544 0.000000 BFGS: 100 17:39:35 -459.422547 0.000000 BFGS: 101 17:39:35 -459.422544 0.000000 BFGS: 102 17:39:35 -459.422547 0.000000 BFGS: 103 17:39:35 -459.422544 0.000000 BFGS: 104 17:39:35 -459.422547 0.000000 BFGS: 105 17:39:35 -459.422544 0.000000 BFGS: 106 17:39:35 -459.422547 0.000000 BFGS: 107 17:39:35 -459.422544 0.000000 BFGS: 108 17:39:35 -459.422547 0.000000 BFGS: 109 17:39:35 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0.000000 BFGS: 9964 17:42:03 -459.422551 0.000000 BFGS: 9965 17:42:03 -459.422552 0.000000 BFGS: 9966 17:42:03 -459.422551 0.000000 BFGS: 9967 17:42:03 -459.422549 0.000000 BFGS: 9968 17:42:03 -459.422549 0.000000 BFGS: 9969 17:42:03 -459.422551 0.000000 BFGS: 9970 17:42:03 -459.422552 0.000000 BFGS: 9971 17:42:03 -459.422551 0.000000 BFGS: 9972 17:42:03 -459.422552 0.000000 BFGS: 9973 17:42:03 -459.422551 0.000000 BFGS: 9974 17:42:03 -459.422549 0.000000 BFGS: 9975 17:42:03 -459.422549 0.000000 BFGS: 9976 17:42:03 -459.422551 0.000000 BFGS: 9977 17:42:03 -459.422552 0.000000 BFGS: 9978 17:42:03 -459.422551 0.000000 BFGS: 9979 17:42:03 -459.422549 0.000000 BFGS: 9980 17:42:03 -459.422551 0.000000 BFGS: 9981 17:42:03 -459.422552 0.000000 BFGS: 9982 17:42:03 -459.422551 0.000000 BFGS: 9983 17:42:03 -459.422549 0.000000 BFGS: 9984 17:42:03 -459.422549 0.000000 BFGS: 9985 17:42:03 -459.422551 0.000000 BFGS: 9986 17:42:03 -459.422552 0.000000 BFGS: 9987 17:42:03 -459.422551 0.000000 BFGS: 9988 17:42:03 -459.422552 0.000000 BFGS: 9989 17:42:03 -459.422551 0.000000 BFGS: 9990 17:42:03 -459.422549 0.000000 BFGS: 9991 17:42:03 -459.422549 0.000000 BFGS: 9992 17:42:03 -459.422551 0.000000 BFGS: 9993 17:42:03 -459.422552 0.000000 BFGS: 9994 17:42:03 -459.422551 0.000000 BFGS: 9995 17:42:03 -459.422549 0.000000 BFGS: 9996 17:42:03 -459.422551 0.000000 BFGS: 9997 17:42:03 -459.422552 0.000000 BFGS: 9998 17:42:03 -459.422551 0.000000 BFGS: 9999 17:42:03 -459.422549 0.000000 BFGS: 10000 17:42:03 -459.422549 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.1801764342719512e-07 eV/Angstrom Maximum stress component: 5.635333518871143e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.13909726e-01 0.00000000e+00 1.87808818e-34] [1.00000000e+00 6.13909726e-01 0.00000000e+00] [3.86090274e-01 3.86090274e-01 0.00000000e+00] [3.86090274e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 3.86090274e-01 2.66968016e-35] [6.13909726e-01 6.13909726e-01 0.00000000e+00] [6.01081773e-01 3.98918227e-01 1.84052870e-34] [6.01081773e-01 2.02163546e-01 0.00000000e+00] [7.97836454e-01 3.98918227e-01 0.00000000e+00] [3.98918227e-01 6.01081773e-01 0.00000000e+00] [3.98918227e-01 7.97836454e-01 1.52672977e-34] [2.02163546e-01 6.01081773e-01 1.23495273e-34] [2.09242941e-01 7.90757059e-01 4.28162818e-35] [2.09242941e-01 4.18485882e-01 3.15795694e-35] [5.81514118e-01 7.90757059e-01 0.00000000e+00] [7.90757059e-01 2.09242941e-01 3.04106665e-35] [7.90757059e-01 5.81514118e-01 2.72280679e-35] [4.18485882e-01 2.09242941e-01 4.50638264e-35] [5.55286307e-01 4.44713693e-01 5.00000000e-01] [5.55286307e-01 1.10572615e-01 5.00000000e-01] [8.89427385e-01 4.44713693e-01 5.00000000e-01] [4.44713693e-01 5.55286307e-01 5.00000000e-01] [4.44713693e-01 8.89427385e-01 5.00000000e-01] [1.10572615e-01 5.55286307e-01 5.00000000e-01] [5.23356725e-01 8.70622148e-01 1.66068718e-01] [1.29377852e-01 6.52734577e-01 1.66068718e-01] [3.47265423e-01 4.76643275e-01 1.66068718e-01] [4.76643275e-01 1.29377852e-01 1.66068718e-01] [8.70622148e-01 3.47265423e-01 1.66068718e-01] [6.52734577e-01 5.23356725e-01 1.66068718e-01] [8.70622148e-01 5.23356725e-01 8.33931282e-01] [6.52734577e-01 1.29377852e-01 8.33931282e-01] [4.76643275e-01 3.47265423e-01 8.33931282e-01] [1.29377852e-01 4.76643275e-01 8.33931282e-01] [3.47265423e-01 8.70622148e-01 8.33931282e-01] [5.23356725e-01 6.52734577e-01 8.33931282e-01]] cellpar = Cell([[13.239141738239265, 3.943887829094591e-18, -5.804589574557454e-37], [-6.619570869119633, 11.465433069618078, -5.776235834415384e-37], [-1.4127553430380305e-37, -3.3254197059296765e-37, 3.9088444142324534]]) forces = [[-5.57226145e-09 3.54067074e-22 1.17881470e-25] [ 2.78613073e-09 -4.82571997e-09 1.07777344e-24] [ 2.78613073e-09 4.82571997e-09 -4.04165040e-25] [ 5.57226145e-09 5.05829077e-23 -1.68402100e-26] [-2.78613073e-09 4.82571997e-09 -2.43117695e-46] [-2.78613073e-09 -4.82571997e-09 2.55971192e-24] [-9.67744972e-09 5.58727820e-09 1.38172046e-48] [ 1.74992498e-22 -1.11745564e-08 5.38886719e-25] [ 9.67744972e-09 5.58727820e-09 -8.47217454e-46] [ 9.67744972e-09 -5.58727820e-09 5.38886719e-25] [ 3.69792212e-25 1.11745564e-08 5.38886719e-25] [-9.67744972e-09 -5.58727820e-09 8.47217454e-46] [-1.31667141e-08 7.60180592e-09 1.87990832e-48] [ 2.07418981e-22 -1.52036118e-08 4.37845460e-25] [ 1.31667141e-08 7.60180592e-09 2.69443360e-25] [ 1.31667141e-08 -7.60180592e-09 5.38886719e-25] [-1.41712013e-22 1.52036118e-08 5.05206300e-26] [-1.31667141e-08 -7.60180592e-09 -6.73608399e-25] [-9.00073474e-09 5.19657662e-09 1.28510090e-48] [ 5.88388583e-23 -1.03931532e-08 1.61666016e-24] [ 9.00073474e-09 5.19657662e-09 -7.87974083e-46] [ 9.00073474e-09 -5.19657662e-09 5.38886719e-25] [ 2.62455450e-22 1.03931532e-08 -2.15554688e-24] [-9.00073474e-09 -5.19657662e-09 -1.07777344e-24] [-1.93431257e-08 -1.18017643e-07 4.43773599e-08] [ 1.11877840e-07 4.22571835e-08 4.43773599e-08] [-9.25347145e-08 7.57604599e-08 4.43773599e-08] [ 1.93431257e-08 1.18017643e-07 4.43773599e-08] [-1.11877840e-07 -4.22571835e-08 4.43773599e-08] [ 9.25347145e-08 -7.57604599e-08 4.43773599e-08] [-9.25347145e-08 -7.57604599e-08 -4.43773599e-08] [-1.93431257e-08 1.18017643e-07 -4.43773599e-08] [ 1.11877840e-07 -4.22571835e-08 -4.43773599e-08] [ 9.25347145e-08 7.57604599e-08 -4.43773599e-08] [ 1.93431257e-08 -1.18017643e-07 -4.43773599e-08] [-1.11877840e-07 4.22571835e-08 -4.43773599e-08]] stress = [-2.30852941e-09 -2.30852941e-09 -5.63533352e-09 1.63593894e-46 -5.80451356e-47 -1.45512867e-23] energy per atom = -12.76173746097734 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1