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_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_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 01:31:35 -664.066701 3.507588 BFGS: 1 01:31:37 -666.207817 1.435814 BFGS: 2 01:31:37 -666.814497 0.638207 BFGS: 3 01:31:37 -666.897269 0.569930 BFGS: 4 01:31:37 -666.922362 0.555486 BFGS: 5 01:31:37 -666.955309 0.548321 BFGS: 6 01:31:38 -666.985580 0.557187 BFGS: 7 01:31:38 -667.012945 0.572334 BFGS: 8 01:31:38 -667.037391 0.585606 BFGS: 9 01:31:38 -667.060729 0.592614 BFGS: 10 01:31:39 -667.087609 0.594525 BFGS: 11 01:31:39 -667.113376 0.592278 BFGS: 12 01:31:39 -667.135635 0.586431 BFGS: 13 01:31:39 -667.162043 0.578312 BFGS: 14 01:31:39 -667.186012 0.568461 BFGS: 15 01:31:39 -667.212531 0.557565 BFGS: 16 01:31:39 -667.234761 0.545176 BFGS: 17 01:31:40 -667.258441 0.531975 BFGS: 18 01:31:40 -667.284052 0.518154 BFGS: 19 01:31:40 -667.305612 0.503267 BFGS: 20 01:31:40 -667.328477 0.487896 BFGS: 21 01:31:40 -667.348880 0.471866 BFGS: 22 01:31:40 -667.370739 0.455570 BFGS: 23 01:31:41 -667.390142 0.438704 BFGS: 24 01:31:41 -667.408646 0.421482 BFGS: 25 01:31:41 -667.426647 0.404004 BFGS: 26 01:31:41 -667.447848 0.386673 BFGS: 27 01:31:41 -667.466149 0.369038 BFGS: 28 01:31:42 -667.481424 0.351152 BFGS: 29 01:31:42 -667.496175 0.333190 BFGS: 30 01:31:42 -667.514061 0.315774 BFGS: 31 01:31:42 -667.528615 0.302281 BFGS: 32 01:31:43 -667.540769 0.312198 BFGS: 33 01:31:43 -667.555505 0.321573 BFGS: 34 01:31:44 -667.566251 0.330812 BFGS: 35 01:31:44 -667.576363 0.339760 BFGS: 36 01:31:44 -667.586091 0.348264 BFGS: 37 01:31:44 -667.595188 0.356398 BFGS: 38 01:31:45 -667.604229 0.364141 BFGS: 39 01:31:45 -667.612777 0.371490 BFGS: 40 01:31:45 -667.621044 0.378431 BFGS: 41 01:31:45 -667.629276 0.384956 BFGS: 42 01:31:46 -667.637550 0.391056 BFGS: 43 01:31:46 -667.645608 0.396736 BFGS: 44 01:31:47 -667.654005 0.401990 BFGS: 45 01:31:48 -667.662487 0.406834 BFGS: 46 01:31:49 -667.671226 0.411254 BFGS: 47 01:31:50 -667.682102 0.415207 BFGS: 48 01:31:51 -667.691259 0.418886 BFGS: 49 01:31:52 -667.702283 0.422149 BFGS: 50 01:31:53 -667.711931 0.425121 BFGS: 51 01:31:53 -667.721959 0.427727 BFGS: 52 01:31:54 -667.736494 0.429929 BFGS: 53 01:31:55 -667.748578 0.432174 BFGS: 54 01:31:56 -667.759429 0.433956 BFGS: 55 01:31:57 -667.770503 0.435469 BFGS: 56 01:31:57 -667.782045 0.436683 BFGS: 57 01:31:58 -667.797998 0.437553 BFGS: 58 01:31:59 -667.809811 0.438370 BFGS: 59 01:31:59 -667.818024 0.439211 BFGS: 60 01:31:59 -667.830436 0.439418 BFGS: 61 01:32:00 -667.843170 0.439446 BFGS: 62 01:32:00 -667.861281 0.439260 BFGS: 63 01:32:01 -667.872821 0.439200 BFGS: 64 01:32:01 -667.886233 0.438753 BFGS: 65 01:32:02 -667.904034 0.437892 BFGS: 66 01:32:03 -667.917887 0.437132 BFGS: 67 01:32:04 -667.935946 0.435977 BFGS: 68 01:32:06 -667.950011 0.434949 BFGS: 69 01:32:06 -667.964582 0.433604 BFGS: 70 01:32:07 -667.979148 0.432172 BFGS: 71 01:32:07 -667.993657 0.430579 BFGS: 72 01:32:08 -668.010205 0.428787 BFGS: 73 01:32:08 -668.025233 0.426929 BFGS: 74 01:32:09 -668.040217 0.424906 BFGS: 75 01:32:10 -668.055480 0.422716 BFGS: 76 01:32:11 -668.070901 0.420398 BFGS: 77 01:32:11 -668.086258 0.417929 BFGS: 78 01:32:12 -668.103461 0.415292 BFGS: 79 01:32:12 -668.120902 0.412470 BFGS: 80 01:32:12 -668.136538 0.409664 BFGS: 81 01:32:12 -668.152290 0.406676 BFGS: 82 01:32:13 -668.169868 0.403473 BFGS: 83 01:32:13 -668.186033 0.400189 BFGS: 84 01:32:14 -668.202134 0.396780 BFGS: 85 01:32:14 -668.219754 0.393132 BFGS: 86 01:32:14 -668.235884 0.389456 BFGS: 87 01:32:15 -668.252178 0.385596 BFGS: 88 01:32:15 -668.272543 0.381565 BFGS: 89 01:32:16 -668.290503 0.377474 BFGS: 90 01:32:16 -668.306799 0.373253 BFGS: 91 01:32:16 -668.323149 0.368823 BFGS: 92 01:32:16 -668.339697 0.364175 BFGS: 93 01:32:17 -668.357727 0.359291 BFGS: 94 01:32:17 -668.374099 0.354309 BFGS: 95 01:32:17 -668.390569 0.349086 BFGS: 96 01:32:17 -668.408820 0.343605 BFGS: 97 01:32:17 -668.425368 0.340182 BFGS: 98 01:32:17 -668.441840 0.338835 BFGS: 99 01:32:17 -668.456386 0.337190 BFGS: 100 01:32:17 -668.472916 0.335691 BFGS: 101 01:32:17 -668.487767 0.333340 BFGS: 102 01:32:17 -668.502621 0.331325 BFGS: 103 01:32:17 -668.519757 0.328585 BFGS: 104 01:32:18 -668.537748 0.325645 BFGS: 105 01:32:18 -668.554187 0.322220 BFGS: 106 01:32:18 -668.570336 0.318482 BFGS: 107 01:32:18 -668.589203 0.314427 BFGS: 108 01:32:18 -668.607347 0.310125 BFGS: 109 01:32:18 -668.624871 0.305103 BFGS: 110 01:32:19 -668.640671 0.299569 BFGS: 111 01:32:19 -668.654212 0.293798 BFGS: 112 01:32:19 -668.673886 0.287090 BFGS: 113 01:32:20 -668.689367 0.280117 BFGS: 114 01:32:20 -668.700364 0.272173 BFGS: 115 01:32:21 -668.713694 0.263522 BFGS: 116 01:32:21 -668.728521 0.253972 BFGS: 117 01:32:22 -668.744717 0.243209 BFGS: 118 01:32:23 -668.758681 0.231489 BFGS: 119 01:32:23 -668.776459 0.218059 BFGS: 120 01:32:23 -668.785422 0.202998 BFGS: 121 01:32:24 -668.799446 0.186053 BFGS: 122 01:32:24 -668.812186 0.165693 BFGS: 123 01:32:24 -668.826041 0.141096 BFGS: 124 01:32:24 -668.835144 0.109789 BFGS: 125 01:32:25 -668.836824 0.083577 BFGS: 126 01:32:25 -668.839162 0.065220 BFGS: 127 01:32:25 -668.840376 0.042305 BFGS: 128 01:32:26 -668.841311 0.031421 BFGS: 129 01:32:26 -668.841825 0.019867 BFGS: 130 01:32:26 -668.842368 0.010061 BFGS: 131 01:32:26 -668.842355 0.010726 BFGS: 132 01:32:27 -668.842568 0.010577 BFGS: 133 01:32:27 -668.842655 0.007488 BFGS: 134 01:32:27 -668.842702 0.001922 BFGS: 135 01:32:27 -668.842712 0.001095 BFGS: 136 01:32:28 -668.842690 0.000928 BFGS: 137 01:32:28 -668.842683 0.000871 BFGS: 138 01:32:28 -668.842681 0.000497 BFGS: 139 01:32:28 -668.842676 0.000343 BFGS: 140 01:32:28 -668.842679 0.000114 BFGS: 141 01:32:29 -668.842695 0.000033 BFGS: 142 01:32:29 -668.842677 0.000093 BFGS: 143 01:32:29 -668.842693 0.000465 BFGS: 144 01:32:29 -668.842683 0.000047 BFGS: 145 01:32:29 -668.842669 0.000100 BFGS: 146 01:32:29 -668.842681 0.000016 BFGS: 147 01:32:29 -668.842697 0.000011 BFGS: 148 01:32:29 -668.842677 0.000006 BFGS: 149 01:32:29 -668.842672 0.000096 BFGS: 150 01:32:30 -668.842694 0.000007 BFGS: 151 01:32:30 -668.842693 0.000092 BFGS: 152 01:32:30 -668.842692 0.000017 BFGS: 153 01:32:31 -668.842672 0.000091 BFGS: 154 01:32:31 -668.842682 0.000004 BFGS: 155 01:32:31 -668.842695 0.000007 BFGS: 156 01:32:31 -668.842677 0.000091 BFGS: 157 01:32:32 -668.842687 0.000008 BFGS: 158 01:32:32 -668.842686 0.000009 BFGS: 159 01:32:32 -668.842698 0.000008 BFGS: 160 01:32:32 -668.842688 0.000093 BFGS: 161 01:32:33 -668.842696 0.000091 BFGS: 162 01:32:33 -668.842699 0.000010 BFGS: 163 01:32:33 -668.842682 0.000009 BFGS: 164 01:32:33 -668.842685 0.000009 BFGS: 165 01:32:33 -668.842690 0.000010 BFGS: 166 01:32:33 -668.842686 0.000009 BFGS: 167 01:32:33 -668.842699 0.000009 BFGS: 168 01:32:33 -668.842699 0.000009 BFGS: 169 01:32:33 -668.842669 0.000091 BFGS: 170 01:32:33 -668.842692 0.000009 BFGS: 171 01:32:33 -668.842688 0.000009 BFGS: 172 01:32:33 -668.842694 0.000009 BFGS: 173 01:32:33 -668.842698 0.000009 BFGS: 174 01:32:33 -668.842690 0.000010 BFGS: 175 01:32:33 -668.842688 0.000009 BFGS: 176 01:32:34 -668.842690 0.000009 BFGS: 177 01:32:34 -668.842691 0.000009 BFGS: 178 01:32:34 -668.842687 0.000010 BFGS: 179 01:32:34 -668.842696 0.000009 BFGS: 180 01:32:34 -668.842690 0.000009 BFGS: 181 01:32:34 -668.842695 0.000091 BFGS: 182 01:32:34 -668.842678 0.000009 BFGS: 183 01:32:34 -668.842676 0.000010 BFGS: 184 01:32:34 -668.842682 0.000009 BFGS: 185 01:32:34 -668.842673 0.000009 BFGS: 186 01:32:35 -668.842674 0.000008 BFGS: 187 01:32:35 -668.842672 0.000008 BFGS: 188 01:32:35 -668.842677 0.000092 BFGS: 189 01:32:36 -668.842693 0.000008 BFGS: 190 01:32:36 -668.842689 0.000009 BFGS: 191 01:32:36 -668.842691 0.000009 BFGS: 192 01:32:36 -668.842690 0.000009 BFGS: 193 01:32:37 -668.842691 0.000009 BFGS: 194 01:32:37 -668.842686 0.000010 BFGS: 195 01:32:38 -668.842693 0.000009 BFGS: 196 01:32:38 -668.842691 0.000009 BFGS: 197 01:32:39 -668.842695 0.000009 BFGS: 198 01:32:39 -668.842675 0.000010 BFGS: 199 01:32:39 -668.842693 0.000007 BFGS: 200 01:32:40 -668.842680 0.000008 BFGS: 201 01:32:40 -668.842688 0.000008 BFGS: 202 01:32:41 -668.842685 0.000008 BFGS: 203 01:32:42 -668.842682 0.000008 BFGS: 204 01:32:42 -668.842696 0.000093 BFGS: 205 01:32:43 -668.842681 0.000089 BFGS: 206 01:32:44 -668.842677 0.000010 BFGS: 207 01:32:45 -668.842701 0.000092 BFGS: 208 01:32:46 -668.842694 0.000091 BFGS: 209 01:32:47 -668.842695 0.000018 BFGS: 210 01:32:47 -668.842686 0.000089 BFGS: 211 01:32:48 -668.842685 0.000010 BFGS: 212 01:32:48 -668.842689 0.000025 BFGS: 213 01:32:48 -668.842691 0.000008 BFGS: 214 01:32:49 -668.842685 0.000008 BFGS: 215 01:32:49 -668.842695 0.000008 BFGS: 216 01:32:49 -668.842682 0.000008 BFGS: 217 01:32:50 -668.842683 0.000008 BFGS: 218 01:32:50 -668.842698 0.000008 BFGS: 219 01:32:51 -668.842684 0.000009 BFGS: 220 01:32:51 -668.842684 0.000008 BFGS: 221 01:32:53 -668.842682 0.000008 BFGS: 222 01:32:53 -668.842704 0.000093 BFGS: 223 01:32:54 -668.842686 0.000008 BFGS: 224 01:32:54 -668.842687 0.000093 BFGS: 225 01:32:55 -668.842681 0.000008 BFGS: 226 01:32:56 -668.842685 0.000008 BFGS: 227 01:32:56 -668.842685 0.000008 BFGS: 228 01:32:57 -668.842682 0.000008 BFGS: 229 01:32:58 -668.842685 0.000008 BFGS: 230 01:32:58 -668.842681 0.000008 BFGS: 231 01:32:58 -668.842678 0.000008 BFGS: 232 01:32:59 -668.842682 0.000008 BFGS: 233 01:32:59 -668.842678 0.000008 BFGS: 234 01:33:00 -668.842694 0.000008 BFGS: 235 01:33:00 -668.842679 0.000008 BFGS: 236 01:33:00 -668.842679 0.000008 BFGS: 237 01:33:01 -668.842683 0.000008 BFGS: 238 01:33:02 -668.842678 0.000008 BFGS: 239 01:33:02 -668.842683 0.000008 BFGS: 240 01:33:03 -668.842679 0.000008 BFGS: 241 01:33:03 -668.842680 0.000007 BFGS: 242 01:33:04 -668.842694 0.000008 BFGS: 243 01:33:04 -668.842683 0.000008 BFGS: 244 01:33:04 -668.842686 0.000093 BFGS: 245 01:33:04 -668.842686 0.000092 BFGS: 246 01:33:05 -668.842685 0.000093 BFGS: 247 01:33:05 -668.842688 0.000008 BFGS: 248 01:33:05 -668.842679 0.000007 BFGS: 249 01:33:06 -668.842682 0.000008 BFGS: 250 01:33:06 -668.842679 0.000007 BFGS: 251 01:33:07 -668.842682 0.000008 BFGS: 252 01:33:08 -668.842683 0.000007 BFGS: 253 01:33:08 -668.842694 0.000008 BFGS: 254 01:33:09 -668.842679 0.000008 BFGS: 255 01:33:10 -668.842683 0.000008 BFGS: 256 01:33:10 -668.842682 0.000008 BFGS: 257 01:33:11 -668.842683 0.000008 BFGS: 258 01:33:11 -668.842679 0.000008 BFGS: 259 01:33:12 -668.842699 0.000093 BFGS: 260 01:33:13 -668.842677 0.000008 BFGS: 261 01:33:14 -668.842689 0.000093 BFGS: 262 01:33:15 -668.842684 0.000008 BFGS: 263 01:33:16 -668.842679 0.000008 BFGS: 264 01:33:17 -668.842687 0.000092 BFGS: 265 01:33:18 -668.842687 0.000092 BFGS: 266 01:33:18 -668.842683 0.000008 BFGS: 267 01:33:19 -668.842690 0.000008 BFGS: 268 01:33:19 -668.842682 0.000008 BFGS: 269 01:33:20 -668.842683 0.000008 BFGS: 270 01:33:21 -668.842679 0.000008 BFGS: 271 01:33:21 -668.842683 0.000008 BFGS: 272 01:33:22 -668.842679 0.000008 BFGS: 273 01:33:23 -668.842683 0.000008 BFGS: 274 01:33:23 -668.842693 0.000007 BFGS: 275 01:33:24 -668.842683 0.000008 BFGS: 276 01:33:25 -668.842679 0.000008 BFGS: 277 01:33:25 -668.842683 0.000008 BFGS: 278 01:33:25 -668.842679 0.000008 BFGS: 279 01:33:26 -668.842682 0.000008 BFGS: 280 01:33:26 -668.842683 0.000007 BFGS: 281 01:33:26 -668.842694 0.000008 BFGS: 282 01:33:26 -668.842679 0.000008 BFGS: 283 01:33:27 -668.842680 0.000008 BFGS: 284 01:33:27 -668.842687 0.000092 BFGS: 285 01:33:27 -668.842679 0.000008 BFGS: 286 01:33:27 -668.842683 0.000008 BFGS: 287 01:33:28 -668.842686 0.000093 BFGS: 288 01:33:28 -668.842701 0.000008 BFGS: 289 01:33:28 -668.842679 0.000008 BFGS: 290 01:33:28 -668.842683 0.000093 BFGS: 291 01:33:29 -668.842683 0.000008 BFGS: 292 01:33:29 -668.842683 0.000093 BFGS: 293 01:33:29 -668.842684 0.000008 BFGS: 294 01:33:29 -668.842679 0.000008 BFGS: 295 01:33:29 -668.842683 0.000008 BFGS: 296 01:33:29 -668.842690 0.000008 BFGS: 297 01:33:29 -668.842687 0.000008 BFGS: 298 01:33:29 -668.842683 0.000093 BFGS: 299 01:33:30 -668.842683 0.000008 BFGS: 300 01:33:30 -668.842679 0.000008 BFGS: 301 01:33:30 -668.842683 0.000008 BFGS: 302 01:33:31 -668.842690 0.000008 BFGS: 303 01:33:31 -668.842686 0.000008 BFGS: 304 01:33:31 -668.842679 0.000008 BFGS: 305 01:33:31 -668.842686 0.000092 BFGS: 306 01:33:32 -668.842679 0.000008 BFGS: 307 01:33:32 -668.842682 0.000008 BFGS: 308 01:33:32 -668.842695 0.000093 BFGS: 309 01:33:32 -668.842683 0.000008 BFGS: 310 01:33:33 -668.842682 0.000008 BFGS: 311 01:33:33 -668.842682 0.000008 BFGS: 312 01:33:33 -668.842679 0.000008 BFGS: 313 01:33:33 -668.842682 0.000008 BFGS: 314 01:33:34 -668.842691 0.000008 BFGS: 315 01:33:34 -668.842686 0.000008 BFGS: 316 01:33:34 -668.842679 0.000008 BFGS: 317 01:33:34 -668.842683 0.000008 BFGS: 318 01:33:35 -668.842679 0.000008 BFGS: 319 01:33:35 -668.842679 0.000008 BFGS: 320 01:33:36 -668.842682 0.000008 BFGS: 321 01:33:37 -668.842691 0.000008 BFGS: 322 01:33:37 -668.842690 0.000092 BFGS: 323 01:33:38 -668.842683 0.000008 BFGS: 324 01:33:38 -668.842683 0.000093 BFGS: 325 01:33:39 -668.842683 0.000008 BFGS: 326 01:33:39 -668.842690 0.000008 BFGS: 327 01:33:40 -668.842683 0.000008 BFGS: 328 01:33:40 -668.842686 0.000093 BFGS: 329 01:33:41 -668.842683 0.000008 BFGS: 330 01:33:41 -668.842678 0.000008 BFGS: 331 01:33:42 -668.842683 0.000008 BFGS: 332 01:33:42 -668.842690 0.000008 BFGS: 333 01:33:43 -668.842683 0.000008 BFGS: 334 01:33:43 -668.842686 0.000093 BFGS: 335 01:33:44 -668.842683 0.000008 BFGS: 336 01:33:45 -668.842679 0.000008 BFGS: 337 01:33:45 -668.842683 0.000008 BFGS: 338 01:33:46 -668.842690 0.000008 BFGS: 339 01:33:47 -668.842683 0.000008 BFGS: 340 01:33:47 -668.842686 0.000093 BFGS: 341 01:33:48 -668.842683 0.000008 BFGS: 342 01:33:48 -668.842679 0.000008 BFGS: 343 01:33:49 -668.842683 0.000008 BFGS: 344 01:33:50 -668.842690 0.000008 BFGS: 345 01:33:50 -668.842683 0.000008 BFGS: 346 01:33:51 -668.842682 0.000008 BFGS: 347 01:33:52 -668.842683 0.000008 BFGS: 348 01:33:53 -668.842679 0.000008 BFGS: 349 01:33:54 -668.842679 0.000008 BFGS: 350 01:33:54 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0.000091 BFGS: 9931 02:39:42 -668.842698 0.000010 BFGS: 9932 02:39:42 -668.842689 0.000091 BFGS: 9933 02:39:43 -668.842701 0.000091 BFGS: 9934 02:39:43 -668.842701 0.000091 BFGS: 9935 02:39:43 -668.842697 0.000009 BFGS: 9936 02:39:43 -668.842685 0.000010 BFGS: 9937 02:39:43 -668.842699 0.000010 BFGS: 9938 02:39:44 -668.842685 0.000010 BFGS: 9939 02:39:44 -668.842681 0.000010 BFGS: 9940 02:39:45 -668.842701 0.000010 BFGS: 9941 02:39:45 -668.842683 0.000010 BFGS: 9942 02:39:45 -668.842681 0.000010 BFGS: 9943 02:39:45 -668.842698 0.000010 BFGS: 9944 02:39:46 -668.842683 0.000010 BFGS: 9945 02:39:46 -668.842686 0.000010 BFGS: 9946 02:39:47 -668.842696 0.000090 BFGS: 9947 02:39:47 -668.842689 0.000091 BFGS: 9948 02:39:48 -668.842697 0.000009 BFGS: 9949 02:39:48 -668.842701 0.000091 BFGS: 9950 02:39:49 -668.842701 0.000009 BFGS: 9951 02:39:49 -668.842684 0.000010 BFGS: 9952 02:39:50 -668.842696 0.000010 BFGS: 9953 02:39:50 -668.842687 0.000010 BFGS: 9954 02:39:51 -668.842681 0.000010 BFGS: 9955 02:39:52 -668.842701 0.000010 BFGS: 9956 02:39:52 -668.842687 0.000091 BFGS: 9957 02:39:53 -668.842698 0.000010 BFGS: 9958 02:39:53 -668.842684 0.000010 BFGS: 9959 02:39:54 -668.842697 0.000090 BFGS: 9960 02:39:54 -668.842686 0.000009 BFGS: 9961 02:39:55 -668.842698 0.000010 BFGS: 9962 02:39:55 -668.842686 0.000010 BFGS: 9963 02:39:55 -668.842692 0.000010 BFGS: 9964 02:39:56 -668.842689 0.000091 BFGS: 9965 02:39:56 -668.842697 0.000009 BFGS: 9966 02:39:56 -668.842684 0.000010 BFGS: 9967 02:39:57 -668.842695 0.000010 BFGS: 9968 02:39:57 -668.842684 0.000010 BFGS: 9969 02:39:57 -668.842688 0.000091 BFGS: 9970 02:39:57 -668.842704 0.000091 BFGS: 9971 02:39:58 -668.842699 0.000091 BFGS: 9972 02:39:58 -668.842696 0.000010 BFGS: 9973 02:39:58 -668.842700 0.000010 BFGS: 9974 02:39:58 -668.842685 0.000010 BFGS: 9975 02:39:58 -668.842684 0.000010 BFGS: 9976 02:39:59 -668.842699 0.000010 BFGS: 9977 02:39:59 -668.842685 0.000010 BFGS: 9978 02:39:59 -668.842692 0.000010 BFGS: 9979 02:39:59 -668.842689 0.000091 BFGS: 9980 02:39:59 -668.842698 0.000010 BFGS: 9981 02:40:00 -668.842684 0.000010 BFGS: 9982 02:40:00 -668.842692 0.000010 BFGS: 9983 02:40:00 -668.842685 0.000010 BFGS: 9984 02:40:00 -668.842691 0.000009 BFGS: 9985 02:40:00 -668.842690 0.000010 BFGS: 9986 02:40:00 -668.842685 0.000010 BFGS: 9987 02:40:01 -668.842681 0.000010 BFGS: 9988 02:40:01 -668.842703 0.000091 BFGS: 9989 02:40:01 -668.842689 0.000091 BFGS: 9990 02:40:01 -668.842694 0.000009 BFGS: 9991 02:40:02 -668.842698 0.000010 BFGS: 9992 02:40:02 -668.842683 0.000010 BFGS: 9993 02:40:02 -668.842696 0.000010 BFGS: 9994 02:40:03 -668.842691 0.000091 BFGS: 9995 02:40:03 -668.842698 0.000010 BFGS: 9996 02:40:04 -668.842681 0.000010 BFGS: 9997 02:40:04 -668.842698 0.000010 BFGS: 9998 02:40:05 -668.842690 0.000091 BFGS: 9999 02:40:05 -668.842694 0.000010 BFGS: 10000 02:40:05 -668.842690 0.000010 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 9.097774606728675e-06 eV/Angstrom Maximum stress component: 1.7820895470770807e-07 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 = [[6.23865355e-01 1.13168318e-31 3.30242090e-35] [1.00000000e+00 6.23865355e-01 0.00000000e+00] [3.76134645e-01 3.76134645e-01 0.00000000e+00] [3.76134645e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 3.76134645e-01 4.71091064e-36] [6.23865355e-01 6.23865355e-01 1.03324060e-34] [8.20674231e-01 1.79325769e-01 8.75252755e-36] [8.20674231e-01 6.41348461e-01 0.00000000e+00] [3.58651539e-01 1.79325769e-01 0.00000000e+00] [1.79325769e-01 8.20674231e-01 0.00000000e+00] [1.79325769e-01 3.58651539e-01 0.00000000e+00] [6.41348461e-01 8.20674231e-01 0.00000000e+00] [4.24388752e-01 5.75611248e-01 0.00000000e+00] [4.24388752e-01 8.48777504e-01 4.17974874e-35] [1.51222496e-01 5.75611248e-01 0.00000000e+00] [5.75611248e-01 4.24388752e-01 1.17372195e-35] [5.75611248e-01 1.51222496e-01 0.00000000e+00] [8.48777504e-01 4.24388752e-01 8.26857913e-36] [7.54096896e-01 2.45903104e-01 5.00000000e-01] [7.54096896e-01 5.08193792e-01 5.00000000e-01] [4.91806208e-01 2.45903104e-01 5.00000000e-01] [2.45903104e-01 7.54096896e-01 5.00000000e-01] [2.45903104e-01 4.91806208e-01 5.00000000e-01] [5.08193792e-01 7.54096896e-01 5.00000000e-01] [6.87444495e-01 1.37505237e-01 8.69235133e-01] [8.62494763e-01 5.49939258e-01 8.69235133e-01] [4.50060742e-01 3.12555505e-01 8.69235133e-01] [3.12555505e-01 8.62494763e-01 8.69235133e-01] [1.37505237e-01 4.50060742e-01 8.69235133e-01] [5.49939258e-01 6.87444495e-01 8.69235133e-01] [1.37505237e-01 6.87444495e-01 1.30764867e-01] [5.49939258e-01 8.62494763e-01 1.30764867e-01] [3.12555505e-01 4.50060742e-01 1.30764867e-01] [8.62494763e-01 3.12555505e-01 1.30764867e-01] [4.50060742e-01 1.37505237e-01 1.30764867e-01] [6.87444495e-01 5.49939258e-01 1.30764867e-01]] cellpar = Cell([[13.181901071265779, 3.2823338571568146e-18, 1.3721311083954085e-36], [-6.5909505356328895, 11.415861197889477, -2.8427870437493405e-36], [-1.1989645264396586e-36, 5.571857661865072e-37, 3.155956065307933]]) forces = [[-2.18099924e-06 -5.43075509e-25 -2.27024682e-43] [ 1.09049962e-06 -1.88880074e-06 4.35090945e-25] [ 1.09049962e-06 1.88880074e-06 -4.35090945e-25] [ 2.18099924e-06 -4.02357364e-22 -1.08772736e-25] [-1.09049962e-06 1.88880074e-06 2.17545473e-25] [-1.09049962e-06 -1.88880074e-06 -2.17545473e-25] [-3.88517323e-06 2.24310581e-06 -2.17545473e-25] [-5.62021576e-22 -4.48621162e-06 8.47549636e-43] [ 3.88517323e-06 2.24310581e-06 3.26318209e-25] [ 3.88517323e-06 -2.24310581e-06 8.28190465e-43] [-2.85011371e-22 4.48621162e-06 -8.47549636e-43] [-3.88517323e-06 -2.24310581e-06 2.17545473e-25] [-1.93875808e-06 1.11934250e-06 1.08772736e-24] [ 7.75614221e-23 -2.23868500e-06 6.39039826e-25] [ 1.93875808e-06 1.11934250e-06 -6.52636418e-25] [ 1.93875808e-06 -1.11934250e-06 -6.52636418e-25] [ 7.69471525e-22 2.23868500e-06 -2.99125025e-25] [-1.93875808e-06 -1.11934250e-06 8.70181890e-25] [-6.71257587e-06 3.87550749e-06 -4.35090945e-25] [ 2.95175029e-22 -7.75101497e-06 4.35090945e-25] [ 6.71257587e-06 3.87550749e-06 -1.08772736e-24] [ 6.71257587e-06 -3.87550749e-06 -2.17545473e-25] [-2.95175029e-22 7.75101497e-06 -4.35090945e-25] [-6.71257587e-06 -3.87550749e-06 -1.30527284e-24] [ 6.23865443e-06 -6.90331642e-06 -6.55999244e-08] [ 2.85912018e-06 8.85449143e-06 -6.55999244e-08] [-9.09777461e-06 -1.95117501e-06 -6.55999244e-08] [-6.23865443e-06 6.90331642e-06 -6.55999244e-08] [-2.85912018e-06 -8.85449143e-06 -6.55999244e-08] [ 9.09777461e-06 1.95117501e-06 -6.55999244e-08] [-9.09777461e-06 1.95117501e-06 6.55999244e-08] [ 6.23865443e-06 6.90331642e-06 6.55999244e-08] [ 2.85912018e-06 -8.85449143e-06 6.55999244e-08] [ 9.09777461e-06 -1.95117501e-06 6.55999244e-08] [-6.23865443e-06 -6.90331642e-06 6.55999244e-08] [-2.85912018e-06 8.85449143e-06 6.55999244e-08]] stress = [-2.21767411e-08 -2.21767411e-08 1.78208955e-07 7.54598905e-44 -1.38543025e-44 4.63137552e-24] energy per atom = -18.578963601544242 =============================================== ==== 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 02:40:14 -654.800643 8.168353 BFGS: 1 02:40:14 -657.597746 4.993618 BFGS: 2 02:40:15 -659.548578 2.742153 BFGS: 3 02:40:15 -660.250143 0.430313 BFGS: 4 02:40:16 -660.304938 0.254190 BFGS: 5 02:40:16 -660.318531 0.144512 BFGS: 6 02:40:16 -660.325660 0.091838 BFGS: 7 02:40:17 -660.327341 0.085367 BFGS: 8 02:40:18 -660.328206 0.086601 BFGS: 9 02:40:18 -660.329096 0.090518 BFGS: 10 02:40:19 -660.330131 0.089297 BFGS: 11 02:40:19 -660.331615 0.082344 BFGS: 12 02:40:19 -660.333535 0.073934 BFGS: 13 02:40:20 -660.336047 0.066164 BFGS: 14 02:40:20 -660.337849 0.060927 BFGS: 15 02:40:21 -660.338830 0.051309 BFGS: 16 02:40:21 -660.339411 0.042737 BFGS: 17 02:40:21 -660.340061 0.032119 BFGS: 18 02:40:22 -660.340212 0.027121 BFGS: 19 02:40:22 -660.340404 0.023895 BFGS: 20 02:40:23 -660.340419 0.022608 BFGS: 21 02:40:23 -660.340481 0.020988 BFGS: 22 02:40:24 -660.340491 0.021580 BFGS: 23 02:40:24 -660.340878 0.034435 BFGS: 24 02:40:25 -660.341338 0.049643 BFGS: 25 02:40:25 -660.341824 0.056298 BFGS: 26 02:40:26 -660.342815 0.043209 BFGS: 27 02:40:26 -660.343243 0.016648 BFGS: 28 02:40:26 -660.343245 0.010349 BFGS: 29 02:40:27 -660.343391 0.003909 BFGS: 30 02:40:27 -660.343384 0.000984 BFGS: 31 02:40:28 -660.343399 0.000123 BFGS: 32 02:40:28 -660.343405 0.000015 BFGS: 33 02:40:28 -660.343281 0.000320 BFGS: 34 02:40:29 -660.343292 0.000212 BFGS: 35 02:40:29 -660.343289 0.000295 BFGS: 36 02:40:29 -660.343390 0.000031 BFGS: 37 02:40:30 -660.343412 0.000022 BFGS: 38 02:40:30 -660.343383 0.000022 BFGS: 39 02:40:31 -660.343392 0.000022 BFGS: 40 02:40:31 -660.343387 0.000016 BFGS: 41 02:40:32 -660.343388 0.000008 BFGS: 42 02:40:32 -660.343398 0.000002 BFGS: 43 02:40:33 -660.343382 0.000001 BFGS: 44 02:40:33 -660.343285 0.000320 BFGS: 45 02:40:34 -660.343280 0.000304 BFGS: 46 02:40:34 -660.343393 0.000002 BFGS: 47 02:40:35 -660.343384 0.000001 BFGS: 48 02:40:36 -660.343388 0.000001 BFGS: 49 02:40:37 -660.343278 0.000320 BFGS: 50 02:40:37 -660.343279 0.000309 BFGS: 51 02:40:38 -660.343386 0.000001 BFGS: 52 02:40:39 -660.343390 0.000001 BFGS: 53 02:40:39 -660.343381 0.000002 BFGS: 54 02:40:40 -660.343386 0.000000 BFGS: 55 02:40:41 -660.343388 0.000000 BFGS: 56 02:40:41 -660.343389 0.000000 BFGS: 57 02:40:42 -660.343390 0.000005 BFGS: 58 02:40:42 -660.343389 0.000012 BFGS: 59 02:40:43 -660.343384 0.000001 BFGS: 60 02:40:43 -660.343386 0.000000 BFGS: 61 02:40:44 -660.343383 0.000000 BFGS: 62 02:40:44 -660.343386 0.000001 BFGS: 63 02:40:45 -660.343270 0.000320 BFGS: 64 02:40:45 -660.343383 0.000000 BFGS: 65 02:40:46 -660.343386 0.000000 BFGS: 66 02:40:47 -660.343383 0.000001 BFGS: 67 02:40:47 -660.343383 0.000000 BFGS: 68 02:40:48 -660.343384 0.000000 BFGS: 69 02:40:49 -660.343383 0.000000 BFGS: 70 02:40:50 -660.343384 0.000000 BFGS: 71 02:40:51 -660.343383 0.000000 BFGS: 72 02:40:51 -660.343384 0.000000 BFGS: 73 02:40:52 -660.343383 0.000000 BFGS: 74 02:40:52 -660.343384 0.000000 BFGS: 75 02:40:52 -660.343383 0.000000 BFGS: 76 02:40:53 -660.343384 0.000000 BFGS: 77 02:40:53 -660.343279 0.000320 BFGS: 78 02:40:53 -660.343387 0.000001 BFGS: 79 02:40:54 -660.343386 0.000001 BFGS: 80 02:40:55 -660.343387 0.000001 BFGS: 81 02:40:55 -660.343286 0.000320 BFGS: 82 02:40:56 -660.343391 0.000001 BFGS: 83 02:40:57 -660.343392 0.000001 BFGS: 84 02:40:57 -660.343391 0.000001 BFGS: 85 02:40:58 -660.343387 0.000001 BFGS: 86 02:40:58 -660.343392 0.000001 BFGS: 87 02:40:59 -660.343287 0.000320 BFGS: 88 02:40:59 -660.343390 0.000001 BFGS: 89 02:41:00 -660.343390 0.000001 BFGS: 90 02:41:01 -660.343392 0.000001 BFGS: 91 02:41:01 -660.343396 0.000001 BFGS: 92 02:41:02 -660.343288 0.000320 BFGS: 93 02:41:03 -660.343395 0.000002 BFGS: 94 02:41:03 -660.343291 0.000319 BFGS: 95 02:41:04 -660.343395 0.000002 BFGS: 96 02:41:05 -660.343293 0.000320 BFGS: 97 02:41:05 -660.343395 0.000002 BFGS: 98 02:41:06 -660.343290 0.000319 BFGS: 99 02:41:07 -660.343394 0.000002 BFGS: 100 02:41:08 -660.343395 0.000002 BFGS: 101 02:41:08 -660.343291 0.000319 BFGS: 102 02:41:08 -660.343394 0.000002 BFGS: 103 02:41:09 -660.343395 0.000002 BFGS: 104 02:41:09 -660.343395 0.000002 BFGS: 105 02:41:10 -660.343392 0.000002 BFGS: 106 02:41:10 -660.343395 0.000002 BFGS: 107 02:41:11 -660.343394 0.000002 BFGS: 108 02:41:12 -660.343397 0.000002 BFGS: 109 02:41:12 -660.343394 0.000002 BFGS: 110 02:41:13 -660.343292 0.000320 BFGS: 111 02:41:14 -660.343394 0.000002 BFGS: 112 02:41:14 -660.343291 0.000319 BFGS: 113 02:41:15 -660.343394 0.000002 BFGS: 114 02:41:15 -660.343395 0.000002 BFGS: 115 02:41:16 -660.343395 0.000002 BFGS: 116 02:41:16 -660.343392 0.000002 BFGS: 117 02:41:16 -660.343397 0.000002 BFGS: 118 02:41:17 -660.343394 0.000002 BFGS: 119 02:41:17 -660.343293 0.000320 BFGS: 120 02:41:18 -660.343394 0.000002 BFGS: 121 02:41:18 -660.343395 0.000002 BFGS: 122 02:41:18 -660.343397 0.000002 BFGS: 123 02:41:19 -660.343394 0.000002 BFGS: 124 02:41:19 -660.343294 0.000320 BFGS: 125 02:41:19 -660.343393 0.000002 BFGS: 126 02:41:20 -660.343291 0.000319 BFGS: 127 02:41:20 -660.343290 0.000319 BFGS: 128 02:41:20 -660.343408 0.000002 BFGS: 129 02:41:21 -660.343407 0.000002 BFGS: 130 02:41:21 -660.343299 0.000320 BFGS: 131 02:41:21 -660.343394 0.000001 BFGS: 132 02:41:22 -660.343400 0.000001 BFGS: 133 02:41:22 -660.343288 0.000319 BFGS: 134 02:41:22 -660.343391 0.000001 BFGS: 135 02:41:22 -660.343390 0.000002 BFGS: 136 02:41:23 -660.343393 0.000002 BFGS: 137 02:41:23 -660.343396 0.000002 BFGS: 138 02:41:23 -660.343290 0.000319 BFGS: 139 02:41:24 -660.343393 0.000002 BFGS: 140 02:41:24 -660.343395 0.000001 BFGS: 141 02:41:25 -660.343396 0.000001 BFGS: 142 02:41:25 -660.343394 0.000001 BFGS: 143 02:41:26 -660.343394 0.000001 BFGS: 144 02:41:27 -660.343396 0.000001 BFGS: 145 02:41:27 -660.343394 0.000001 BFGS: 146 02:41:27 -660.343395 0.000001 BFGS: 147 02:41:28 -660.343397 0.000001 BFGS: 148 02:41:28 -660.343394 0.000001 BFGS: 149 02:41:28 -660.343291 0.000319 BFGS: 150 02:41:29 -660.343387 0.000001 BFGS: 151 02:41:29 -660.343396 0.000001 BFGS: 152 02:41:29 -660.343395 0.000001 BFGS: 153 02:41:30 -660.343388 0.000001 BFGS: 154 02:41:30 -660.343292 0.000319 BFGS: 155 02:41:31 -660.343389 0.000001 BFGS: 156 02:41:31 -660.343288 0.000319 BFGS: 157 02:41:32 -660.343386 0.000001 BFGS: 158 02:41:32 -660.343391 0.000001 BFGS: 159 02:41:32 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0.000314 BFGS: 9818 03:42:09 -660.343383 0.000010 BFGS: 9819 03:42:09 -660.343382 0.000010 BFGS: 9820 03:42:10 -660.343382 0.000010 BFGS: 9821 03:42:10 -660.343382 0.000010 BFGS: 9822 03:42:11 -660.343382 0.000010 BFGS: 9823 03:42:12 -660.343382 0.000010 BFGS: 9824 03:42:12 -660.343278 0.000314 BFGS: 9825 03:42:12 -660.343383 0.000010 BFGS: 9826 03:42:13 -660.343382 0.000010 BFGS: 9827 03:42:13 -660.343382 0.000010 BFGS: 9828 03:42:14 -660.343382 0.000010 BFGS: 9829 03:42:14 -660.343382 0.000010 BFGS: 9830 03:42:15 -660.343381 0.000010 BFGS: 9831 03:42:16 -660.343278 0.000314 BFGS: 9832 03:42:16 -660.343383 0.000010 BFGS: 9833 03:42:17 -660.343278 0.000314 BFGS: 9834 03:42:17 -660.343279 0.000314 BFGS: 9835 03:42:17 -660.343384 0.000010 BFGS: 9836 03:42:18 -660.343383 0.000010 BFGS: 9837 03:42:18 -660.343382 0.000010 BFGS: 9838 03:42:19 -660.343278 0.000314 BFGS: 9839 03:42:19 -660.343279 0.000314 BFGS: 9840 03:42:19 -660.343384 0.000010 BFGS: 9841 03:42:20 -660.343383 0.000010 BFGS: 9842 03:42:20 -660.343382 0.000010 BFGS: 9843 03:42:21 -660.343382 0.000010 BFGS: 9844 03:42:21 -660.343382 0.000010 BFGS: 9845 03:42:22 -660.343382 0.000010 BFGS: 9846 03:42:22 -660.343382 0.000010 BFGS: 9847 03:42:23 -660.343381 0.000010 BFGS: 9848 03:42:23 -660.343290 0.000314 BFGS: 9849 03:42:24 -660.343382 0.000010 BFGS: 9850 03:42:24 -660.343382 0.000010 BFGS: 9851 03:42:25 -660.343382 0.000010 BFGS: 9852 03:42:25 -660.343394 0.000010 BFGS: 9853 03:42:26 -660.343394 0.000010 BFGS: 9854 03:42:26 -660.343388 0.000010 BFGS: 9855 03:42:27 -660.343395 0.000010 BFGS: 9856 03:42:27 -660.343390 0.000010 BFGS: 9857 03:42:28 -660.343395 0.000010 BFGS: 9858 03:42:28 -660.343391 0.000010 BFGS: 9859 03:42:28 -660.343398 0.000010 BFGS: 9860 03:42:29 -660.343390 0.000010 BFGS: 9861 03:42:29 -660.343394 0.000010 BFGS: 9862 03:42:30 -660.343395 0.000010 BFGS: 9863 03:42:30 -660.343394 0.000010 BFGS: 9864 03:42:30 -660.343394 0.000010 BFGS: 9865 03:42:31 -660.343393 0.000010 BFGS: 9866 03:42:31 -660.343394 0.000010 BFGS: 9867 03:42:31 -660.343290 0.000314 BFGS: 9868 03:42:32 -660.343395 0.000010 BFGS: 9869 03:42:32 -660.343400 0.000009 BFGS: 9870 03:42:33 -660.343392 0.000010 BFGS: 9871 03:42:33 -660.343292 0.000314 BFGS: 9872 03:42:34 -660.343395 0.000010 BFGS: 9873 03:42:34 -660.343400 0.000009 BFGS: 9874 03:42:34 -660.343395 0.000010 BFGS: 9875 03:42:35 -660.343294 0.000314 BFGS: 9876 03:42:35 -660.343395 0.000010 BFGS: 9877 03:42:35 -660.343400 0.000009 BFGS: 9878 03:42:36 -660.343388 0.000010 BFGS: 9879 03:42:36 -660.343399 0.000009 BFGS: 9880 03:42:37 -660.343394 0.000010 BFGS: 9881 03:42:37 -660.343393 0.000010 BFGS: 9882 03:42:38 -660.343394 0.000010 BFGS: 9883 03:42:38 -660.343393 0.000010 BFGS: 9884 03:42:39 -660.343394 0.000010 BFGS: 9885 03:42:39 -660.343294 0.000314 BFGS: 9886 03:42:40 -660.343395 0.000010 BFGS: 9887 03:42:40 -660.343400 0.000009 BFGS: 9888 03:42:41 -660.343392 0.000010 BFGS: 9889 03:42:41 -660.343395 0.000009 BFGS: 9890 03:42:42 -660.343291 0.000314 BFGS: 9891 03:42:42 -660.343398 0.000010 BFGS: 9892 03:42:43 -660.343397 0.000009 BFGS: 9893 03:42:43 -660.343291 0.000314 BFGS: 9894 03:42:43 -660.343398 0.000010 BFGS: 9895 03:42:44 -660.343293 0.000314 BFGS: 9896 03:42:44 -660.343394 0.000010 BFGS: 9897 03:42:45 -660.343400 0.000009 BFGS: 9898 03:42:45 -660.343392 0.000010 BFGS: 9899 03:42:45 -660.343396 0.000009 BFGS: 9900 03:42:46 -660.343291 0.000314 BFGS: 9901 03:42:46 -660.343395 0.000010 BFGS: 9902 03:42:46 -660.343400 0.000009 BFGS: 9903 03:42:47 -660.343288 0.000314 BFGS: 9904 03:42:47 -660.343401 0.000009 BFGS: 9905 03:42:47 -660.343395 0.000010 BFGS: 9906 03:42:48 -660.343396 0.000009 BFGS: 9907 03:42:48 -660.343394 0.000010 BFGS: 9908 03:42:49 -660.343393 0.000010 BFGS: 9909 03:42:49 -660.343394 0.000010 BFGS: 9910 03:42:49 -660.343393 0.000010 BFGS: 9911 03:42:49 -660.343291 0.000314 BFGS: 9912 03:42:50 -660.343294 0.000314 BFGS: 9913 03:42:50 -660.343395 0.000010 BFGS: 9914 03:42:50 -660.343397 0.000009 BFGS: 9915 03:42:51 -660.343400 0.000009 BFGS: 9916 03:42:51 -660.343391 0.000010 BFGS: 9917 03:42:51 -660.343399 0.000009 BFGS: 9918 03:42:52 -660.343286 0.000314 BFGS: 9919 03:42:53 -660.343395 0.000010 BFGS: 9920 03:42:53 -660.343400 0.000009 BFGS: 9921 03:42:54 -660.343291 0.000314 BFGS: 9922 03:42:54 -660.343395 0.000010 BFGS: 9923 03:42:54 -660.343400 0.000009 BFGS: 9924 03:42:54 -660.343392 0.000010 BFGS: 9925 03:42:55 -660.343296 0.000314 BFGS: 9926 03:42:55 -660.343291 0.000314 BFGS: 9927 03:42:55 -660.343395 0.000010 BFGS: 9928 03:42:56 -660.343400 0.000009 BFGS: 9929 03:42:56 -660.343394 0.000010 BFGS: 9930 03:42:56 -660.343397 0.000009 BFGS: 9931 03:42:57 -660.343392 0.000010 BFGS: 9932 03:42:57 -660.343394 0.000010 BFGS: 9933 03:42:57 -660.343397 0.000010 BFGS: 9934 03:42:58 -660.343390 0.000010 BFGS: 9935 03:42:58 -660.343397 0.000010 BFGS: 9936 03:42:59 -660.343390 0.000010 BFGS: 9937 03:42:59 -660.343397 0.000010 BFGS: 9938 03:43:00 -660.343391 0.000010 BFGS: 9939 03:43:00 -660.343399 0.000009 BFGS: 9940 03:43:00 -660.343390 0.000010 BFGS: 9941 03:43:01 -660.343294 0.000314 BFGS: 9942 03:43:01 -660.343395 0.000010 BFGS: 9943 03:43:01 -660.343296 0.000314 BFGS: 9944 03:43:02 -660.343395 0.000010 BFGS: 9945 03:43:02 -660.343294 0.000314 BFGS: 9946 03:43:02 -660.343394 0.000010 BFGS: 9947 03:43:03 -660.343400 0.000009 BFGS: 9948 03:43:03 -660.343391 0.000010 BFGS: 9949 03:43:03 -660.343399 0.000009 BFGS: 9950 03:43:04 -660.343286 0.000314 BFGS: 9951 03:43:04 -660.343395 0.000010 BFGS: 9952 03:43:05 -660.343400 0.000009 BFGS: 9953 03:43:05 -660.343395 0.000010 BFGS: 9954 03:43:05 -660.343393 0.000010 BFGS: 9955 03:43:06 -660.343397 0.000010 BFGS: 9956 03:43:06 -660.343390 0.000010 BFGS: 9957 03:43:06 -660.343294 0.000314 BFGS: 9958 03:43:07 -660.343394 0.000010 BFGS: 9959 03:43:07 -660.343400 0.000009 BFGS: 9960 03:43:07 -660.343394 0.000010 BFGS: 9961 03:43:08 -660.343290 0.000314 BFGS: 9962 03:43:08 -660.343395 0.000010 BFGS: 9963 03:43:08 -660.343294 0.000314 BFGS: 9964 03:43:09 -660.343394 0.000010 BFGS: 9965 03:43:09 -660.343400 0.000010 BFGS: 9966 03:43:09 -660.343391 0.000010 BFGS: 9967 03:43:10 -660.343399 0.000009 BFGS: 9968 03:43:10 -660.343390 0.000010 BFGS: 9969 03:43:11 -660.343397 0.000010 BFGS: 9970 03:43:11 -660.343394 0.000010 BFGS: 9971 03:43:11 -660.343392 0.000010 BFGS: 9972 03:43:12 -660.343291 0.000314 BFGS: 9973 03:43:12 -660.343395 0.000010 BFGS: 9974 03:43:12 -660.343400 0.000009 BFGS: 9975 03:43:12 -660.343392 0.000010 BFGS: 9976 03:43:12 -660.343399 0.000009 BFGS: 9977 03:43:12 -660.343389 0.000010 BFGS: 9978 03:43:13 -660.343397 0.000010 BFGS: 9979 03:43:13 -660.343394 0.000010 BFGS: 9980 03:43:13 -660.343392 0.000010 BFGS: 9981 03:43:13 -660.343394 0.000010 BFGS: 9982 03:43:14 -660.343397 0.000010 BFGS: 9983 03:43:14 -660.343389 0.000010 BFGS: 9984 03:43:14 -660.343399 0.000009 BFGS: 9985 03:43:14 -660.343388 0.000010 BFGS: 9986 03:43:15 -660.343399 0.000009 BFGS: 9987 03:43:15 -660.343394 0.000010 BFGS: 9988 03:43:15 -660.343393 0.000010 BFGS: 9989 03:43:15 -660.343394 0.000010 BFGS: 9990 03:43:16 -660.343396 0.000010 BFGS: 9991 03:43:16 -660.343394 0.000010 BFGS: 9992 03:43:17 -660.343393 0.000010 BFGS: 9993 03:43:17 -660.343291 0.000314 BFGS: 9994 03:43:17 -660.343394 0.000010 BFGS: 9995 03:43:18 -660.343400 0.000009 BFGS: 9996 03:43:18 -660.343394 0.000010 BFGS: 9997 03:43:18 -660.343397 0.000010 BFGS: 9998 03:43:19 -660.343387 0.000010 BFGS: 9999 03:43:19 -660.343399 0.000009 BFGS: 10000 03:43:19 -660.343394 0.000010 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 9.460164548369573e-06 eV/Angstrom Maximum stress component: 2.392614231786999e-07 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 = [[6.10999206e-01 1.86266402e-31 1.97607278e-35] [1.00000000e+00 6.10999206e-01 0.00000000e+00] [3.89000794e-01 3.89000794e-01 1.48147800e-34] [3.89000794e-01 0.00000000e+00 1.22308809e-34] [1.00000000e+00 3.89000794e-01 1.98088136e-34] [6.10999206e-01 6.10999206e-01 8.88037338e-36] [6.00857574e-01 3.99142426e-01 0.00000000e+00] [6.00857574e-01 2.01715148e-01 2.21871477e-35] [7.98284852e-01 3.99142426e-01 0.00000000e+00] [3.99142426e-01 6.00857574e-01 8.02407517e-35] [3.99142426e-01 7.98284852e-01 5.35341131e-35] [2.01715148e-01 6.00857574e-01 0.00000000e+00] [2.10126915e-01 7.89873085e-01 4.12194043e-35] [2.10126915e-01 4.20253829e-01 6.62800300e-35] [5.79746171e-01 7.89873085e-01 2.35215736e-35] [7.89873085e-01 2.10126915e-01 2.44994412e-35] [7.89873085e-01 5.79746171e-01 2.96866201e-35] [4.20253829e-01 2.10126915e-01 3.47977695e-35] [5.55577957e-01 4.44422043e-01 5.00000000e-01] [5.55577957e-01 1.11155913e-01 5.00000000e-01] [8.88844087e-01 4.44422043e-01 5.00000000e-01] [4.44422043e-01 5.55577957e-01 5.00000000e-01] [4.44422043e-01 8.88844087e-01 5.00000000e-01] [1.11155913e-01 5.55577957e-01 5.00000000e-01] [5.22572250e-01 8.69815668e-01 1.64185271e-01] [1.30184332e-01 6.52756582e-01 1.64185271e-01] [3.47243418e-01 4.77427750e-01 1.64185271e-01] [4.77427750e-01 1.30184332e-01 1.64185271e-01] [8.69815668e-01 3.47243418e-01 1.64185271e-01] [6.52756582e-01 5.22572250e-01 1.64185271e-01] [8.69815668e-01 5.22572250e-01 8.35814729e-01] [6.52756582e-01 1.30184332e-01 8.35814729e-01] [4.77427750e-01 3.47243418e-01 8.35814729e-01] [1.30184332e-01 4.77427750e-01 8.35814729e-01] [3.47243418e-01 8.69815668e-01 8.35814729e-01] [5.22572250e-01 6.52756582e-01 8.35814729e-01]] cellpar = Cell([[13.135510901740922, 3.984342124561487e-18, -6.52852280540305e-39], [-6.567755450870461, 11.37568613259516, -1.582485412090926e-36], [3.2689450188025645e-37, -7.894798177748693e-37, 3.8557636496531837]]) forces = [[-6.11261644e-06 -1.85411556e-24 1.59470647e-23] [ 3.05630822e-06 -5.29368112e-06 8.50510117e-24] [ 3.05630822e-06 5.29368112e-06 -4.25255058e-24] [ 6.11261644e-06 -9.85165194e-23 6.37882588e-24] [-3.05630822e-06 5.29368112e-06 -7.36410363e-43] [-3.05630822e-06 -5.29368112e-06 -4.25255058e-24] [ 9.53125378e-07 -5.50287194e-07 -7.44196352e-24] [ 4.00133338e-22 1.10057439e-06 1.48839270e-23] [-9.53125378e-07 -5.50287194e-07 -8.50510117e-24] [-9.53125378e-07 5.50287194e-07 -1.06313765e-23] [ 5.14867530e-22 -1.10057439e-06 -4.25255058e-24] [ 9.53125378e-07 5.50287194e-07 4.25255058e-24] [ 1.43576796e-06 -8.28941019e-07 -4.25255058e-24] [-1.64057831e-22 1.65788204e-06 -2.31105699e-43] [-1.43576796e-06 -8.28941019e-07 -1.27576518e-23] [-1.43576796e-06 8.28941019e-07 -2.12627529e-24] [-2.21547445e-22 -1.65788204e-06 2.31105699e-43] [ 1.43576796e-06 8.28941019e-07 4.25255058e-24] [-6.43457900e-06 3.71500592e-06 -5.14666905e-43] [ 2.13669431e-22 -7.43001184e-06 1.06313765e-24] [ 6.43457900e-06 3.71500592e-06 -5.21063047e-43] [ 6.43457900e-06 -3.71500592e-06 5.14666905e-43] [-2.13669431e-22 7.43001184e-06 -5.31568823e-25] [-6.43457900e-06 -3.71500592e-06 5.21063047e-43] [ 9.18490255e-06 3.01161121e-06 -3.99972435e-07] [-7.20058309e-06 6.44855334e-06 -3.99972435e-07] [-1.98431946e-06 -9.46016455e-06 -3.99972435e-07] [-9.18490255e-06 -3.01161121e-06 -3.99972435e-07] [ 7.20058309e-06 -6.44855334e-06 -3.99972435e-07] [ 1.98431946e-06 9.46016455e-06 -3.99972435e-07] [-1.98431946e-06 9.46016455e-06 3.99972435e-07] [ 9.18490255e-06 -3.01161121e-06 3.99972435e-07] [-7.20058309e-06 -6.44855334e-06 3.99972435e-07] [ 1.98431946e-06 -9.46016455e-06 3.99972435e-07] [-9.18490255e-06 3.01161121e-06 3.99972435e-07] [ 7.20058309e-06 6.44855334e-06 3.99972435e-07]] stress = [-2.39261423e-07 -2.39261423e-07 -1.84468795e-07 -1.53472702e-30 -6.64556293e-31 -4.77722195e-23] energy per atom = -18.342872061062792 =============================================== 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