element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC72_36_2a5b_2a2b Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['14.0669', '1.2555645', '0.36251768', '0.65380127', '0.076896279', '0.69604197', '0.5771532', '0.72626998', '0.27567464', '0.62365751', '0.77482174', '0.72757319', '0.98080995', '0.54113515', '0.77204815', '0.12088756', '0.68234935', '0.59305535', '0.071862971', '0.72132696', '0.72895015', '0.25693278', '0.87809698', '0.59318281', '0.27843408', '0.22910884', '0.70459424', '0.048861868', '0.7462678', '0.29456277', '0.71077861', '0.66944199'] Parameter values for parameter set 1: ['14.1557', '1.2501819', '0.36594446', '0.66018274', '0.38902952', '0.68950304', '0.88944865', '0.72727407', '0.17510359', '0.62259511', '0.67482077', '0.72861335', '0.98472657', '0.50349747', '0.76846371', '0.12257334', '0.6647878', '0.592348', '0.069434709', '0.70638341', '0.24578123', '0.76372163', '0.49500808', '0.59221949', '0.28071631', '0.20777804', '0.70402684', '0.048424607', '0.71906753', '0.29379793', '0.71065653', '0.7142764'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.65380127 0.07689628] [0. 0.69604197 0.5771532 ] [0.72757319 0.98080995 0.54113515] [0.77204815 0.12088756 0.68234935] [0.59305535 0.07186297 0.72132696] [0.72895015 0.25693278 0.87809698] [0.59318281 0.27843408 0.22910884] [0. 0.72626998 0.27567464] [0. 0.62365751 0.77482174] [0.70459424 0.04886187 0.7462678 ] [0.29456277 0.71077861 0.66944199]] spacegroup = 36 cell = [[14.0669, 0, 0], [0, 17.6619, 0], [0, 0, 5.0995]] ========================================= Step Time Energy fmax BFGS: 0 01:39:05 -985.157108 1.205048 BFGS: 1 01:39:05 -985.767831 0.677736 BFGS: 2 01:39:05 -986.102669 0.454173 BFGS: 3 01:39:05 -986.181608 0.335108 BFGS: 4 01:39:05 -986.230039 0.167320 BFGS: 5 01:39:05 -986.249282 0.150143 BFGS: 6 01:39:05 -986.271682 0.146500 BFGS: 7 01:39:05 -986.287975 0.143915 BFGS: 8 01:39:05 -986.303917 0.136342 BFGS: 9 01:39:05 -986.318826 0.124062 BFGS: 10 01:39:05 -986.331704 0.129804 BFGS: 11 01:39:05 -986.341847 0.115962 BFGS: 12 01:39:05 -986.348349 0.075411 BFGS: 13 01:39:05 -986.351878 0.069905 BFGS: 14 01:39:05 -986.355180 0.070426 BFGS: 15 01:39:05 -986.358437 0.070789 BFGS: 16 01:39:05 -986.362701 0.086683 BFGS: 17 01:39:05 -986.367956 0.088295 BFGS: 18 01:39:05 -986.372817 0.082500 BFGS: 19 01:39:05 -986.377499 0.082151 BFGS: 20 01:39:05 -986.381127 0.089520 BFGS: 21 01:39:05 -986.385058 0.064561 BFGS: 22 01:39:05 -986.387629 0.056729 BFGS: 23 01:39:05 -986.388906 0.039829 BFGS: 24 01:39:05 -986.389738 0.040119 BFGS: 25 01:39:05 -986.390592 0.040626 BFGS: 26 01:39:05 -986.391368 0.037788 BFGS: 27 01:39:05 -986.393350 0.025661 BFGS: 28 01:39:05 -986.393703 0.025245 BFGS: 29 01:39:05 -986.394034 0.027384 BFGS: 30 01:39:05 -986.394425 0.026916 BFGS: 31 01:39:05 -986.394743 0.027500 BFGS: 32 01:39:05 -986.395023 0.027444 BFGS: 33 01:39:05 -986.395221 0.026925 BFGS: 34 01:39:05 -986.395513 0.026004 BFGS: 35 01:39:05 -986.395885 0.024768 BFGS: 36 01:39:05 -986.396199 0.023512 BFGS: 37 01:39:05 -986.397183 0.022612 BFGS: 38 01:39:05 -986.400118 0.022005 BFGS: 39 01:39:05 -986.400270 0.021558 BFGS: 40 01:39:05 -986.400490 0.021071 BFGS: 41 01:39:05 -986.400746 0.020562 BFGS: 42 01:39:05 -986.401785 0.025176 BFGS: 43 01:39:06 -986.405740 0.028896 BFGS: 44 01:39:06 -986.406290 0.024198 BFGS: 45 01:39:06 -986.406741 0.021145 BFGS: 46 01:39:06 -986.407284 0.022316 BFGS: 47 01:39:06 -986.407761 0.028747 BFGS: 48 01:39:06 -986.408158 0.025138 BFGS: 49 01:39:06 -986.408546 0.014988 BFGS: 50 01:39:06 -986.408595 0.015058 BFGS: 51 01:39:06 -986.408666 0.014123 BFGS: 52 01:39:06 -986.409359 0.017432 BFGS: 53 01:39:06 -986.409056 0.020813 BFGS: 54 01:39:06 -986.409300 0.024411 BFGS: 55 01:39:06 -986.409682 0.027535 BFGS: 56 01:39:06 -986.409637 0.028602 BFGS: 57 01:39:06 -986.410905 0.024384 BFGS: 58 01:39:06 -986.411201 0.014182 BFGS: 59 01:39:06 -986.411367 0.008543 BFGS: 60 01:39:06 -986.411415 0.005914 BFGS: 61 01:39:06 -986.411524 0.004789 BFGS: 62 01:39:06 -986.411536 0.004388 BFGS: 63 01:39:06 -986.411560 0.004356 BFGS: 64 01:39:06 -986.411562 0.004506 BFGS: 65 01:39:06 -986.411570 0.004502 BFGS: 66 01:39:06 -986.411567 0.004420 BFGS: 67 01:39:06 -986.411562 0.004347 BFGS: 68 01:39:06 -986.411658 0.004341 BFGS: 69 01:39:06 -986.411648 0.004377 BFGS: 70 01:39:06 -986.411648 0.004425 BFGS: 71 01:39:06 -986.411662 0.004465 BFGS: 72 01:39:06 -986.411686 0.008002 BFGS: 73 01:39:06 -986.411624 0.011909 BFGS: 74 01:39:06 -986.410961 0.013340 BFGS: 75 01:39:06 -986.410992 0.009262 BFGS: 76 01:39:06 -986.410995 0.003353 BFGS: 77 01:39:07 -986.410996 0.002686 BFGS: 78 01:39:07 -986.410982 0.002581 BFGS: 79 01:39:07 -986.410987 0.002502 BFGS: 80 01:39:07 -986.410991 0.004669 BFGS: 81 01:39:07 -986.411034 0.006471 BFGS: 82 01:39:07 -986.411260 0.005755 BFGS: 83 01:39:07 -986.411270 0.002570 BFGS: 84 01:39:07 -986.411285 0.000439 BFGS: 85 01:39:07 -986.411281 0.000224 BFGS: 86 01:39:07 -986.411277 0.000224 BFGS: 87 01:39:07 -986.411717 0.000328 BFGS: 88 01:39:07 -986.411292 0.000292 BFGS: 89 01:39:07 -986.411283 0.000222 BFGS: 90 01:39:07 -986.411284 0.000217 BFGS: 91 01:39:07 -986.411715 0.000408 BFGS: 92 01:39:07 -986.411278 0.000234 BFGS: 93 01:39:07 -986.411286 0.000291 BFGS: 94 01:39:07 -986.410964 0.000584 BFGS: 95 01:39:07 -986.410558 0.000214 BFGS: 96 01:39:07 -986.410564 0.000173 BFGS: 97 01:39:07 -986.410576 0.000141 BFGS: 98 01:39:07 -986.410564 0.000125 BFGS: 99 01:39:07 -986.410564 0.000073 BFGS: 100 01:39:07 -986.410545 0.000027 BFGS: 101 01:39:07 -986.410576 0.000009 BFGS: 102 01:39:07 -986.410555 0.000008 BFGS: 103 01:39:07 -986.410563 0.000001 BFGS: 104 01:39:07 -986.410570 0.000000 BFGS: 105 01:39:07 -986.410570 0.000000 BFGS: 106 01:39:07 -986.410559 0.000001 BFGS: 107 01:39:07 -986.410572 0.000000 BFGS: 108 01:39:07 -986.410560 0.000000 BFGS: 109 01:39:07 -986.410565 0.000000 BFGS: 110 01:39:07 -986.410571 0.000001 BFGS: 111 01:39:08 -986.410572 0.000000 BFGS: 112 01:39:08 -986.410558 0.000001 BFGS: 113 01:39:08 -986.410566 0.000000 BFGS: 114 01:39:08 -986.410563 0.000000 BFGS: 115 01:39:08 -986.410574 0.000000 BFGS: 116 01:39:08 -986.410566 0.000000 BFGS: 117 01:39:08 -986.410566 0.000000 BFGS: 118 01:39:08 -986.410566 0.000000 BFGS: 119 01:39:08 -986.410978 0.000323 BFGS: 120 01:39:08 -986.410568 0.000011 BFGS: 121 01:39:08 -986.410559 0.000001 BFGS: 122 01:39:08 -986.410573 0.000001 BFGS: 123 01:39:08 -986.410571 0.000000 BFGS: 124 01:39:08 -986.410566 0.000001 BFGS: 125 01:39:08 -986.410561 0.000000 BFGS: 126 01:39:08 -986.410573 0.000001 BFGS: 127 01:39:08 -986.410574 0.000000 BFGS: 128 01:39:08 -986.410558 0.000001 BFGS: 129 01:39:09 -986.410567 0.000000 BFGS: 130 01:39:09 -986.410573 0.000000 BFGS: 131 01:39:09 -986.410567 0.000000 BFGS: 132 01:39:09 -986.410562 0.000000 BFGS: 133 01:39:09 -986.410570 0.000000 BFGS: 134 01:39:09 -986.410570 0.000000 BFGS: 135 01:39:09 -986.410562 0.000001 BFGS: 136 01:39:09 -986.410566 0.000000 BFGS: 137 01:39:09 -986.410569 0.000000 BFGS: 138 01:39:09 -986.410569 0.000000 BFGS: 139 01:39:09 -986.410566 0.000000 BFGS: 140 01:39:09 -986.410571 0.000000 BFGS: 141 01:39:09 -986.410561 0.000000 BFGS: 142 01:39:09 -986.410566 0.000000 BFGS: 143 01:39:09 -986.410565 0.000000 BFGS: 144 01:39:09 -986.410573 0.000000 BFGS: 145 01:39:10 -986.410561 0.000001 BFGS: 146 01:39:10 -986.410569 0.000000 BFGS: 147 01:39:10 -986.410569 0.000000 BFGS: 148 01:39:10 -986.410974 0.000322 BFGS: 149 01:39:10 -986.410564 0.000002 BFGS: 150 01:39:10 -986.410564 0.000001 BFGS: 151 01:39:10 -986.410571 0.000000 BFGS: 152 01:39:10 -986.410566 0.000001 BFGS: 153 01:39:10 -986.410567 0.000000 BFGS: 154 01:39:10 -986.410571 0.000000 BFGS: 155 01:39:10 -986.410567 0.000001 BFGS: 156 01:39:10 -986.410565 0.000000 BFGS: 157 01:39:10 -986.410573 0.000000 BFGS: 158 01:39:10 -986.410566 0.000001 BFGS: 159 01:39:10 -986.410561 0.000001 BFGS: 160 01:39:10 -986.410571 0.000000 BFGS: 161 01:39:10 -986.410571 0.000000 BFGS: 162 01:39:10 -986.410566 0.000000 BFGS: 163 01:39:10 -986.410571 0.000000 BFGS: 164 01:39:10 -986.410568 0.000001 BFGS: 165 01:39:11 -986.410566 0.000001 BFGS: 166 01:39:11 -986.410567 0.000001 BFGS: 167 01:39:11 -986.410571 0.000000 BFGS: 168 01:39:11 -986.410566 0.000001 BFGS: 169 01:39:11 -986.410567 0.000001 BFGS: 170 01:39:11 -986.410568 0.000001 BFGS: 171 01:39:11 -986.410566 0.000001 BFGS: 172 01:39:11 -986.410566 0.000000 BFGS: 173 01:39:11 -986.410567 0.000000 BFGS: 174 01:39:11 -986.410570 0.000000 BFGS: 175 01:39:11 -986.410567 0.000001 BFGS: 176 01:39:11 -986.410569 0.000000 BFGS: 177 01:39:11 -986.410569 0.000001 BFGS: 178 01:39:11 -986.410569 0.000000 BFGS: 179 01:39:11 -986.410567 0.000000 BFGS: 180 01:39:11 -986.410570 0.000000 BFGS: 181 01:39:11 -986.410569 0.000000 BFGS: 182 01:39:11 -986.410565 0.000001 BFGS: 183 01:39:11 -986.410566 0.000000 BFGS: 184 01:39:11 -986.410570 0.000000 BFGS: 185 01:39:11 -986.410566 0.000000 BFGS: 186 01:39:11 -986.410572 0.000000 BFGS: 187 01:39:11 -986.410567 0.000000 BFGS: 188 01:39:11 -986.410568 0.000000 BFGS: 189 01:39:11 -986.410562 0.000001 BFGS: 190 01:39:11 -986.410570 0.000000 BFGS: 191 01:39:11 -986.410567 0.000000 BFGS: 192 01:39:11 -986.410572 0.000000 BFGS: 193 01:39:11 -986.410566 0.000000 BFGS: 194 01:39:11 -986.410570 0.000000 BFGS: 195 01:39:11 -986.410566 0.000000 BFGS: 196 01:39:11 -986.410572 0.000000 BFGS: 197 01:39:12 -986.410566 0.000000 BFGS: 198 01:39:12 -986.410570 0.000000 BFGS: 199 01:39:12 -986.410565 0.000000 BFGS: 200 01:39:12 -986.410573 0.000000 BFGS: 201 01:39:12 -986.410566 0.000001 BFGS: 202 01:39:12 -986.410565 0.000000 BFGS: 203 01:39:12 -986.410570 0.000000 BFGS: 204 01:39:12 -986.410566 0.000000 BFGS: 205 01:39:12 -986.410574 0.000000 BFGS: 206 01:39:12 -986.410564 0.000000 BFGS: 207 01:39:12 -986.410570 0.000000 BFGS: 208 01:39:12 -986.410566 0.000000 BFGS: 209 01:39:12 -986.410572 0.000000 BFGS: 210 01:39:13 -986.410566 0.000001 BFGS: 211 01:39:13 -986.410566 0.000000 BFGS: 212 01:39:13 -986.410566 0.000001 BFGS: 213 01:39:13 -986.410566 0.000000 BFGS: 214 01:39:13 -986.410573 0.000000 BFGS: 215 01:39:13 -986.410565 0.000001 BFGS: 216 01:39:13 -986.410566 0.000000 BFGS: 217 01:39:13 -986.410569 0.000000 BFGS: 218 01:39:14 -986.410566 0.000000 BFGS: 219 01:39:14 -986.410573 0.000000 BFGS: 220 01:39:15 -986.410565 0.000000 BFGS: 221 01:39:16 -986.410569 0.000000 BFGS: 222 01:39:16 -986.410566 0.000000 BFGS: 223 01:39:17 -986.410572 0.000000 BFGS: 224 01:39:18 -986.410566 0.000000 BFGS: 225 01:39:18 -986.410570 0.000000 BFGS: 226 01:39:19 -986.410566 0.000000 BFGS: 227 01:39:19 -986.410573 0.000000 BFGS: 228 01:39:20 -986.410566 0.000000 BFGS: 229 01:39:20 -986.410560 0.000001 BFGS: 230 01:39:20 -986.410571 0.000000 BFGS: 231 01:39:21 -986.410976 0.000322 BFGS: 232 01:39:22 -986.410564 0.000001 BFGS: 233 01:39:22 -986.410570 0.000001 BFGS: 234 01:39:22 -986.410567 0.000001 BFGS: 235 01:39:23 -986.410569 0.000001 BFGS: 236 01:39:23 -986.410570 0.000000 BFGS: 237 01:39:23 -986.410562 0.000001 BFGS: 238 01:39:24 -986.410571 0.000000 BFGS: 239 01:39:24 -986.410567 0.000001 BFGS: 240 01:39:25 -986.410981 0.000322 BFGS: 241 01:39:25 -986.410565 0.000001 BFGS: 242 01:39:26 -986.410562 0.000001 BFGS: 243 01:39:26 -986.410568 0.000001 BFGS: 244 01:39:26 -986.410564 0.000001 BFGS: 245 01:39:26 -986.410571 0.000000 BFGS: 246 01:39:27 -986.410563 0.000001 BFGS: 247 01:39:27 -986.410570 0.000001 BFGS: 248 01:39:27 -986.410977 0.000322 BFGS: 249 01:39:28 -986.410568 0.000001 BFGS: 250 01:39:28 -986.410569 0.000001 BFGS: 251 01:39:29 -986.410567 0.000001 BFGS: 252 01:39:29 -986.410567 0.000001 BFGS: 253 01:39:30 -986.410570 0.000001 BFGS: 254 01:39:31 -986.410562 0.000001 BFGS: 255 01:39:32 -986.410570 0.000001 BFGS: 256 01:39:32 -986.410567 0.000001 BFGS: 257 01:39:33 -986.410570 0.000001 BFGS: 258 01:39:33 -986.410565 0.000001 BFGS: 259 01:39:33 -986.410567 0.000001 BFGS: 260 01:39:33 -986.410563 0.000001 BFGS: 261 01:39:33 -986.410569 0.000001 BFGS: 262 01:39:34 -986.410566 0.000001 BFGS: 263 01:39:34 -986.410567 0.000001 BFGS: 264 01:39:34 -986.410566 0.000001 BFGS: 265 01:39:34 -986.410571 0.000000 BFGS: 266 01:39:35 -986.410566 0.000001 BFGS: 267 01:39:35 -986.410565 0.000001 BFGS: 268 01:39:36 -986.410573 0.000000 BFGS: 269 01:39:36 -986.410561 0.000001 BFGS: 270 01:39:37 -986.410564 0.000001 BFGS: 271 01:39:37 -986.410569 0.000001 BFGS: 272 01:39:38 -986.410569 0.000000 BFGS: 273 01:39:38 -986.410567 0.000001 BFGS: 274 01:39:38 -986.410572 0.000000 BFGS: 275 01:39:39 -986.410563 0.000001 BFGS: 276 01:39:39 -986.410567 0.000001 BFGS: 277 01:39:39 -986.410564 0.000001 BFGS: 278 01:39:40 -986.410567 0.000001 BFGS: 279 01:39:40 -986.410570 0.000000 BFGS: 280 01:39:40 -986.410562 0.000001 BFGS: 281 01:39:41 -986.410565 0.000001 BFGS: 282 01:39:41 -986.410567 0.000001 BFGS: 283 01:39:41 -986.410570 0.000001 BFGS: 284 01:39:42 -986.410567 0.000001 BFGS: 285 01:39:42 -986.410566 0.000001 BFGS: 286 01:39:42 -986.410569 0.000000 BFGS: 287 01:39:43 -986.410568 0.000001 BFGS: 288 01:39:43 -986.410561 0.000001 BFGS: 289 01:39:43 -986.410567 0.000001 BFGS: 290 01:39:44 -986.410567 0.000001 BFGS: 291 01:39:44 -986.410572 0.000000 BFGS: 292 01:39:44 -986.410566 0.000001 BFGS: 293 01:39:44 -986.410566 0.000001 BFGS: 294 01:39:44 -986.410566 0.000001 BFGS: 295 01:39:45 -986.410570 0.000000 BFGS: 296 01:39:45 -986.410569 0.000001 BFGS: 297 01:39:45 -986.410565 0.000001 BFGS: 298 01:39:45 -986.410566 0.000001 BFGS: 299 01:39:45 -986.410567 0.000001 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-986.410565 0.000002 BFGS: 7692 02:29:18 -986.410559 0.000002 BFGS: 7693 02:29:18 -986.410564 0.000002 BFGS: 7694 02:29:18 -986.410555 0.000002 BFGS: 7695 02:29:19 -986.410976 0.000321 BFGS: 7696 02:29:19 -986.410560 0.000002 BFGS: 7697 02:29:20 -986.410564 0.000002 BFGS: 7698 02:29:20 -986.410554 0.000002 BFGS: 7699 02:29:21 -986.410565 0.000002 BFGS: 7700 02:29:21 -986.410559 0.000002 BFGS: 7701 02:29:21 -986.410564 0.000002 BFGS: 7702 02:29:22 -986.410555 0.000002 BFGS: 7703 02:29:23 -986.410564 0.000002 BFGS: 7704 02:29:23 -986.410558 0.000002 BFGS: 7705 02:29:23 -986.410559 0.000002 BFGS: 7706 02:29:24 -986.410560 0.000002 BFGS: 7707 02:29:24 -986.410560 0.000002 BFGS: 7708 02:29:24 -986.410562 0.000002 BFGS: 7709 02:29:24 -986.410556 0.000002 BFGS: 7710 02:29:24 -986.410562 0.000002 BFGS: 7711 02:29:25 -986.410560 0.000002 BFGS: 7712 02:29:25 -986.410559 0.000002 BFGS: 7713 02:29:25 -986.410560 0.000002 BFGS: 7714 02:29:25 -986.410559 0.000002 BFGS: 7715 02:29:27 -986.410562 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-986.410971 0.000321 BFGS: 8422 02:32:06 -986.410563 0.000002 BFGS: 8423 02:32:06 -986.410559 0.000002 BFGS: 8424 02:32:06 -986.410559 0.000002 BFGS: 8425 02:32:06 -986.410560 0.000002 BFGS: 8426 02:32:06 -986.410558 0.000002 BFGS: 8427 02:32:06 -986.410560 0.000002 BFGS: 8428 02:32:06 -986.410559 0.000002 BFGS: 8429 02:32:06 -986.410559 0.000002 BFGS: 8430 02:32:07 -986.410559 0.000002 BFGS: 8431 02:32:07 -986.410561 0.000002 BFGS: 8432 02:32:07 -986.410558 0.000002 BFGS: 8433 02:32:07 -986.410559 0.000002 BFGS: 8434 02:32:07 -986.410557 0.000002 BFGS: 8435 02:32:07 -986.410561 0.000002 BFGS: 8436 02:32:07 -986.410559 0.000002 BFGS: 8437 02:32:07 -986.410559 0.000002 BFGS: 8438 02:32:07 -986.410559 0.000002 BFGS: 8439 02:32:07 -986.410560 0.000002 BFGS: 8440 02:32:07 -986.410559 0.000002 BFGS: 8441 02:32:07 -986.410560 0.000002 BFGS: 8442 02:32:07 -986.410559 0.000002 BFGS: 8443 02:32:07 -986.410559 0.000002 BFGS: 8444 02:32:07 -986.410560 0.000002 BFGS: 8445 02:32:07 -986.410560 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-986.410560 0.000002 BFGS: 8495 02:32:08 -986.410561 0.000002 BFGS: 8496 02:32:08 -986.410559 0.000002 BFGS: 8497 02:32:08 -986.410560 0.000002 BFGS: 8498 02:32:08 -986.410559 0.000002 BFGS: 8499 02:32:08 -986.410560 0.000002 BFGS: 8500 02:32:08 -986.410559 0.000002 BFGS: 8501 02:32:08 -986.410561 0.000002 BFGS: 8502 02:32:08 -986.410558 0.000002 BFGS: 8503 02:32:08 -986.410560 0.000002 BFGS: 8504 02:32:08 -986.410560 0.000002 BFGS: 8505 02:32:08 -986.410559 0.000002 BFGS: 8506 02:32:08 -986.410559 0.000002 BFGS: 8507 02:32:08 -986.410560 0.000002 BFGS: 8508 02:32:08 -986.410559 0.000002 BFGS: 8509 02:32:09 -986.410560 0.000002 BFGS: 8510 02:32:09 -986.410560 0.000002 BFGS: 8511 02:32:09 -986.410558 0.000002 BFGS: 8512 02:32:09 -986.410559 0.000002 BFGS: 8513 02:32:09 -986.410560 0.000002 BFGS: 8514 02:32:09 -986.410560 0.000002 BFGS: 8515 02:32:09 -986.410559 0.000002 BFGS: 8516 02:32:09 -986.410558 0.000002 BFGS: 8517 02:32:09 -986.410561 0.000002 BFGS: 8518 02:32:09 -986.410561 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-986.410562 0.000002 BFGS: 8568 02:32:10 -986.410559 0.000002 BFGS: 8569 02:32:10 -986.410560 0.000002 BFGS: 8570 02:32:10 -986.410560 0.000002 BFGS: 8571 02:32:10 -986.410560 0.000002 BFGS: 8572 02:32:10 -986.410559 0.000002 BFGS: 8573 02:32:10 -986.410971 0.000321 BFGS: 8574 02:32:10 -986.410560 0.000002 BFGS: 8575 02:32:10 -986.410561 0.000002 BFGS: 8576 02:32:10 -986.410558 0.000002 BFGS: 8577 02:32:10 -986.410560 0.000002 BFGS: 8578 02:32:10 -986.410561 0.000002 BFGS: 8579 02:32:10 -986.410560 0.000002 BFGS: 8580 02:32:10 -986.410559 0.000002 BFGS: 8581 02:32:10 -986.410560 0.000002 BFGS: 8582 02:32:10 -986.410559 0.000002 BFGS: 8583 02:32:10 -986.410560 0.000002 BFGS: 8584 02:32:10 -986.410560 0.000002 BFGS: 8585 02:32:10 -986.410558 0.000002 BFGS: 8586 02:32:10 -986.410561 0.000002 BFGS: 8587 02:32:10 -986.410971 0.000321 BFGS: 8588 02:32:10 -986.410561 0.000002 BFGS: 8589 02:32:10 -986.410560 0.000002 BFGS: 8590 02:32:10 -986.410560 0.000002 BFGS: 8591 02:32:10 -986.410972 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-986.410561 0.000002 BFGS: 8641 02:32:12 -986.410561 0.000002 BFGS: 8642 02:32:12 -986.410560 0.000002 BFGS: 8643 02:32:12 -986.410559 0.000002 BFGS: 8644 02:32:12 -986.410559 0.000002 BFGS: 8645 02:32:12 -986.410973 0.000321 BFGS: 8646 02:32:12 -986.410560 0.000002 BFGS: 8647 02:32:12 -986.410560 0.000002 BFGS: 8648 02:32:12 -986.410560 0.000002 BFGS: 8649 02:32:12 -986.410561 0.000002 BFGS: 8650 02:32:12 -986.410560 0.000002 BFGS: 8651 02:32:12 -986.410559 0.000002 BFGS: 8652 02:32:12 -986.410560 0.000002 BFGS: 8653 02:32:12 -986.410560 0.000002 BFGS: 8654 02:32:12 -986.410560 0.000002 BFGS: 8655 02:32:12 -986.410560 0.000002 BFGS: 8656 02:32:12 -986.410559 0.000002 BFGS: 8657 02:32:12 -986.410559 0.000002 BFGS: 8658 02:32:12 -986.410560 0.000002 BFGS: 8659 02:32:12 -986.410558 0.000002 BFGS: 8660 02:32:12 -986.410972 0.000321 BFGS: 8661 02:32:12 -986.410560 0.000002 BFGS: 8662 02:32:12 -986.410560 0.000002 BFGS: 8663 02:32:12 -986.410562 0.000002 BFGS: 8664 02:32:12 -986.410562 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-986.410559 0.000002 BFGS: 8714 02:32:15 -986.410560 0.000002 BFGS: 8715 02:32:15 -986.410558 0.000002 BFGS: 8716 02:32:15 -986.410561 0.000002 BFGS: 8717 02:32:15 -986.410562 0.000002 BFGS: 8718 02:32:15 -986.410559 0.000002 BFGS: 8719 02:32:16 -986.410558 0.000002 BFGS: 8720 02:32:16 -986.410560 0.000002 BFGS: 8721 02:32:16 -986.410559 0.000002 BFGS: 8722 02:32:16 -986.410558 0.000002 BFGS: 8723 02:32:16 -986.410561 0.000002 BFGS: 8724 02:32:16 -986.410561 0.000002 BFGS: 8725 02:32:16 -986.410559 0.000002 BFGS: 8726 02:32:16 -986.410560 0.000002 BFGS: 8727 02:32:16 -986.410559 0.000002 BFGS: 8728 02:32:16 -986.410560 0.000002 BFGS: 8729 02:32:16 -986.410560 0.000002 BFGS: 8730 02:32:17 -986.410559 0.000002 BFGS: 8731 02:32:17 -986.410560 0.000002 BFGS: 8732 02:32:17 -986.410560 0.000002 BFGS: 8733 02:32:17 -986.410558 0.000002 BFGS: 8734 02:32:17 -986.410561 0.000002 BFGS: 8735 02:32:17 -986.410560 0.000002 BFGS: 8736 02:32:17 -986.410560 0.000002 BFGS: 8737 02:32:17 -986.410558 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-986.410558 0.000002 BFGS: 9809 02:35:21 -986.410563 0.000002 BFGS: 9810 02:35:21 -986.410561 0.000002 BFGS: 9811 02:35:21 -986.410561 0.000002 BFGS: 9812 02:35:21 -986.410563 0.000002 BFGS: 9813 02:35:21 -986.410562 0.000002 BFGS: 9814 02:35:22 -986.410565 0.000002 BFGS: 9815 02:35:22 -986.410561 0.000002 BFGS: 9816 02:35:22 -986.410562 0.000002 BFGS: 9817 02:35:22 -986.410562 0.000002 BFGS: 9818 02:35:22 -986.410564 0.000002 BFGS: 9819 02:35:22 -986.410562 0.000002 BFGS: 9820 02:35:22 -986.410562 0.000002 BFGS: 9821 02:35:22 -986.410561 0.000002 BFGS: 9822 02:35:22 -986.410564 0.000002 BFGS: 9823 02:35:23 -986.410556 0.000002 BFGS: 9824 02:35:23 -986.410564 0.000002 BFGS: 9825 02:35:23 -986.410563 0.000002 BFGS: 9826 02:35:23 -986.410565 0.000002 BFGS: 9827 02:35:23 -986.410562 0.000002 BFGS: 9828 02:35:23 -986.410561 0.000002 BFGS: 9829 02:35:23 -986.410563 0.000002 BFGS: 9830 02:35:23 -986.410561 0.000002 BFGS: 9831 02:35:23 -986.410561 0.000002 BFGS: 9832 02:35:24 -986.410562 0.000002 BFGS: 9833 02:35:24 -986.410561 0.000002 BFGS: 9834 02:35:24 -986.410565 0.000002 BFGS: 9835 02:35:24 -986.410560 0.000002 BFGS: 9836 02:35:24 -986.410562 0.000002 BFGS: 9837 02:35:24 -986.410562 0.000002 BFGS: 9838 02:35:25 -986.410559 0.000002 BFGS: 9839 02:35:25 -986.410563 0.000002 BFGS: 9840 02:35:25 -986.410561 0.000002 BFGS: 9841 02:35:25 -986.410564 0.000002 BFGS: 9842 02:35:25 -986.410563 0.000002 BFGS: 9843 02:35:26 -986.410564 0.000002 BFGS: 9844 02:35:26 -986.410561 0.000002 BFGS: 9845 02:35:26 -986.410973 0.000321 BFGS: 9846 02:35:26 -986.410560 0.000002 BFGS: 9847 02:35:26 -986.410564 0.000002 BFGS: 9848 02:35:26 -986.410563 0.000002 BFGS: 9849 02:35:26 -986.410563 0.000002 BFGS: 9850 02:35:27 -986.410564 0.000002 BFGS: 9851 02:35:27 -986.410562 0.000002 BFGS: 9852 02:35:27 -986.410561 0.000002 BFGS: 9853 02:35:27 -986.410564 0.000002 BFGS: 9854 02:35:27 -986.410557 0.000002 BFGS: 9855 02:35:27 -986.410564 0.000002 BFGS: 9856 02:35:27 -986.410563 0.000002 BFGS: 9857 02:35:27 -986.410565 0.000002 BFGS: 9858 02:35:27 -986.410560 0.000002 BFGS: 9859 02:35:28 -986.410562 0.000002 BFGS: 9860 02:35:28 -986.410564 0.000002 BFGS: 9861 02:35:28 -986.410563 0.000002 BFGS: 9862 02:35:28 -986.410560 0.000002 BFGS: 9863 02:35:28 -986.410563 0.000002 BFGS: 9864 02:35:28 -986.410561 0.000002 BFGS: 9865 02:35:28 -986.410563 0.000002 BFGS: 9866 02:35:28 -986.410561 0.000002 BFGS: 9867 02:35:28 -986.410561 0.000002 BFGS: 9868 02:35:28 -986.410563 0.000002 BFGS: 9869 02:35:28 -986.410564 0.000002 BFGS: 9870 02:35:28 -986.410976 0.000321 BFGS: 9871 02:35:28 -986.410557 0.000002 BFGS: 9872 02:35:29 -986.410564 0.000002 BFGS: 9873 02:35:29 -986.410562 0.000002 BFGS: 9874 02:35:29 -986.410561 0.000002 BFGS: 9875 02:35:29 -986.410564 0.000002 BFGS: 9876 02:35:29 -986.410973 0.000321 BFGS: 9877 02:35:29 -986.410561 0.000002 BFGS: 9878 02:35:29 -986.410563 0.000002 BFGS: 9879 02:35:29 -986.410564 0.000002 BFGS: 9880 02:35:29 -986.410560 0.000002 BFGS: 9881 02:35:29 -986.410563 0.000002 BFGS: 9882 02:35:29 -986.410563 0.000002 BFGS: 9883 02:35:29 -986.410564 0.000002 BFGS: 9884 02:35:29 -986.410563 0.000002 BFGS: 9885 02:35:29 -986.410558 0.000002 BFGS: 9886 02:35:29 -986.410565 0.000002 BFGS: 9887 02:35:29 -986.410563 0.000002 BFGS: 9888 02:35:29 -986.410563 0.000002 BFGS: 9889 02:35:29 -986.410562 0.000002 BFGS: 9890 02:35:29 -986.410563 0.000002 BFGS: 9891 02:35:29 -986.410559 0.000002 BFGS: 9892 02:35:29 -986.410561 0.000002 BFGS: 9893 02:35:29 -986.410566 0.000002 BFGS: 9894 02:35:30 -986.410564 0.000002 BFGS: 9895 02:35:30 -986.410564 0.000002 BFGS: 9896 02:35:30 -986.410560 0.000002 BFGS: 9897 02:35:30 -986.410562 0.000002 BFGS: 9898 02:35:30 -986.410563 0.000002 BFGS: 9899 02:35:30 -986.410563 0.000002 BFGS: 9900 02:35:30 -986.410975 0.000321 BFGS: 9901 02:35:30 -986.410557 0.000002 BFGS: 9902 02:35:30 -986.410565 0.000002 BFGS: 9903 02:35:30 -986.410562 0.000002 BFGS: 9904 02:35:30 -986.410561 0.000002 BFGS: 9905 02:35:30 -986.410564 0.000002 BFGS: 9906 02:35:30 -986.410562 0.000002 BFGS: 9907 02:35:30 -986.410566 0.000002 BFGS: 9908 02:35:30 -986.410561 0.000002 BFGS: 9909 02:35:30 -986.410563 0.000002 BFGS: 9910 02:35:30 -986.410563 0.000002 BFGS: 9911 02:35:30 -986.410562 0.000002 BFGS: 9912 02:35:30 -986.410564 0.000002 BFGS: 9913 02:35:30 -986.410560 0.000002 BFGS: 9914 02:35:30 -986.410563 0.000002 BFGS: 9915 02:35:30 -986.410563 0.000002 BFGS: 9916 02:35:30 -986.410561 0.000002 BFGS: 9917 02:35:30 -986.410563 0.000002 BFGS: 9918 02:35:30 -986.410563 0.000002 BFGS: 9919 02:35:30 -986.410563 0.000002 BFGS: 9920 02:35:30 -986.410558 0.000002 BFGS: 9921 02:35:31 -986.410976 0.000321 BFGS: 9922 02:35:31 -986.410564 0.000002 BFGS: 9923 02:35:31 -986.410562 0.000002 BFGS: 9924 02:35:31 -986.410559 0.000002 BFGS: 9925 02:35:31 -986.410565 0.000002 BFGS: 9926 02:35:31 -986.410562 0.000002 BFGS: 9927 02:35:31 -986.410561 0.000002 BFGS: 9928 02:35:31 -986.410564 0.000002 BFGS: 9929 02:35:31 -986.410564 0.000002 BFGS: 9930 02:35:31 -986.410563 0.000002 BFGS: 9931 02:35:31 -986.410562 0.000002 BFGS: 9932 02:35:31 -986.410563 0.000002 BFGS: 9933 02:35:31 -986.410975 0.000321 BFGS: 9934 02:35:31 -986.410560 0.000002 BFGS: 9935 02:35:31 -986.410566 0.000002 BFGS: 9936 02:35:31 -986.410561 0.000002 BFGS: 9937 02:35:31 -986.410563 0.000002 BFGS: 9938 02:35:31 -986.410560 0.000002 BFGS: 9939 02:35:31 -986.410564 0.000002 BFGS: 9940 02:35:31 -986.410564 0.000002 BFGS: 9941 02:35:31 -986.410559 0.000002 BFGS: 9942 02:35:31 -986.410564 0.000002 BFGS: 9943 02:35:31 -986.410562 0.000002 BFGS: 9944 02:35:31 -986.410565 0.000002 BFGS: 9945 02:35:32 -986.410563 0.000002 BFGS: 9946 02:35:32 -986.410561 0.000002 BFGS: 9947 02:35:32 -986.410564 0.000002 BFGS: 9948 02:35:32 -986.410559 0.000002 BFGS: 9949 02:35:32 -986.410565 0.000002 BFGS: 9950 02:35:32 -986.410562 0.000002 BFGS: 9951 02:35:32 -986.410563 0.000002 BFGS: 9952 02:35:32 -986.410561 0.000002 BFGS: 9953 02:35:32 -986.410564 0.000002 BFGS: 9954 02:35:32 -986.410563 0.000002 BFGS: 9955 02:35:32 -986.410559 0.000002 BFGS: 9956 02:35:32 -986.410565 0.000002 BFGS: 9957 02:35:32 -986.410974 0.000321 BFGS: 9958 02:35:32 -986.410563 0.000002 BFGS: 9959 02:35:33 -986.410563 0.000002 BFGS: 9960 02:35:33 -986.410561 0.000002 BFGS: 9961 02:35:33 -986.410564 0.000002 BFGS: 9962 02:35:33 -986.410563 0.000002 BFGS: 9963 02:35:34 -986.410564 0.000002 BFGS: 9964 02:35:34 -986.410563 0.000002 BFGS: 9965 02:35:34 -986.410557 0.000002 BFGS: 9966 02:35:34 -986.410565 0.000002 BFGS: 9967 02:35:35 -986.410563 0.000002 BFGS: 9968 02:35:36 -986.410566 0.000002 BFGS: 9969 02:35:37 -986.410562 0.000002 BFGS: 9970 02:35:38 -986.410562 0.000002 BFGS: 9971 02:35:38 -986.410563 0.000002 BFGS: 9972 02:35:40 -986.410559 0.000002 BFGS: 9973 02:35:40 -986.410565 0.000002 BFGS: 9974 02:35:40 -986.410563 0.000002 BFGS: 9975 02:35:40 -986.410561 0.000002 BFGS: 9976 02:35:41 -986.410564 0.000002 BFGS: 9977 02:35:41 -986.410562 0.000002 BFGS: 9978 02:35:41 -986.410563 0.000002 BFGS: 9979 02:35:42 -986.410561 0.000002 BFGS: 9980 02:35:42 -986.410565 0.000002 BFGS: 9981 02:35:42 -986.410562 0.000002 BFGS: 9982 02:35:42 -986.410561 0.000002 BFGS: 9983 02:35:42 -986.410564 0.000002 BFGS: 9984 02:35:43 -986.410566 0.000002 BFGS: 9985 02:35:43 -986.410559 0.000002 BFGS: 9986 02:35:44 -986.410561 0.000002 BFGS: 9987 02:35:44 -986.410562 0.000002 BFGS: 9988 02:35:44 -986.410564 0.000002 BFGS: 9989 02:35:44 -986.410563 0.000002 BFGS: 9990 02:35:45 -986.410566 0.000002 BFGS: 9991 02:35:45 -986.410562 0.000002 BFGS: 9992 02:35:45 -986.410560 0.000002 BFGS: 9993 02:35:45 -986.410563 0.000002 BFGS: 9994 02:35:45 -986.410565 0.000002 BFGS: 9995 02:35:45 -986.410564 0.000002 BFGS: 9996 02:35:45 -986.410562 0.000002 BFGS: 9997 02:35:46 -986.410558 0.000002 BFGS: 9998 02:35:46 -986.410563 0.000002 BFGS: 9999 02:35:46 -986.410561 0.000002 BFGS: 10000 02:35:46 -986.410564 0.000002 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.8127540977968103e-06 eV/Angstrom Maximum stress component: 3.284895602006166e-08 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 6.49869683e-01 8.22368602e-02] [4.15493425e-36 3.50130317e-01 5.82236860e-01] [5.00000000e-01 1.49869683e-01 8.22368602e-02] [5.00000000e-01 8.50130317e-01 5.82236860e-01] [0.00000000e+00 6.89468252e-01 5.79780032e-01] [2.04059907e-36 3.10531748e-01 7.97800315e-02] [5.00000000e-01 1.89468252e-01 5.79780032e-01] [5.00000000e-01 8.10531748e-01 7.97800315e-02] [7.30059880e-01 9.79704128e-01 5.54550725e-01] [2.69940120e-01 2.02958719e-02 5.45507247e-02] [7.30059880e-01 2.02958719e-02 5.45507247e-02] [2.69940120e-01 9.79704128e-01 5.54550725e-01] [2.30059880e-01 4.79704128e-01 5.54550725e-01] [7.69940120e-01 5.20295872e-01 5.45507247e-02] [2.30059880e-01 5.20295872e-01 5.45507247e-02] [7.69940120e-01 4.79704128e-01 5.54550725e-01] [7.69040790e-01 1.23127335e-01 6.83773753e-01] [2.30959210e-01 8.76872665e-01 1.83773753e-01] [7.69040790e-01 8.76872665e-01 1.83773753e-01] [2.30959210e-01 1.23127335e-01 6.83773753e-01] [2.69040790e-01 6.23127335e-01 6.83773753e-01] [7.30959210e-01 3.76872665e-01 1.83773753e-01] [2.69040790e-01 3.76872665e-01 1.83773753e-01] [7.30959210e-01 6.23127335e-01 6.83773753e-01] [5.96174796e-01 6.99393522e-02 7.34094796e-01] [4.03825204e-01 9.30060648e-01 2.34094796e-01] [5.96174796e-01 9.30060648e-01 2.34094796e-01] [4.03825204e-01 6.99393522e-02 7.34094796e-01] [9.61747963e-02 5.69939352e-01 7.34094796e-01] [9.03825204e-01 4.30060648e-01 2.34094796e-01] [9.61747963e-02 4.30060648e-01 2.34094796e-01] [9.03825204e-01 5.69939352e-01 7.34094796e-01] [7.28890385e-01 2.60006955e-01 8.53518440e-01] [2.71109615e-01 7.39993045e-01 3.53518440e-01] [7.28890385e-01 7.39993045e-01 3.53518440e-01] [2.71109615e-01 2.60006955e-01 8.53518440e-01] [2.28890385e-01 7.60006955e-01 8.53518440e-01] [7.71109615e-01 2.39993045e-01 3.53518440e-01] [2.28890385e-01 2.39993045e-01 3.53518440e-01] [7.71109615e-01 7.60006955e-01 8.53518440e-01] [5.95319694e-01 2.70548199e-01 2.23159275e-01] [4.04680306e-01 7.29451801e-01 7.23159275e-01] [5.95319694e-01 7.29451801e-01 7.23159275e-01] [4.04680306e-01 2.70548199e-01 2.23159275e-01] [9.53196939e-02 7.70548199e-01 2.23159275e-01] [9.04680306e-01 2.29451801e-01 7.23159275e-01] [9.53196939e-02 2.29451801e-01 7.23159275e-01] [9.04680306e-01 7.70548199e-01 2.23159275e-01] [4.91586967e-37 7.22022445e-01 2.82066638e-01] [0.00000000e+00 2.77977555e-01 7.82066638e-01] [5.00000000e-01 2.22022445e-01 2.82066638e-01] [5.00000000e-01 7.77977555e-01 7.82066638e-01] [0.00000000e+00 6.18289729e-01 7.82920233e-01] [7.80936456e-37 3.81710271e-01 2.82920233e-01] [5.00000000e-01 1.18289729e-01 7.82920233e-01] [5.00000000e-01 8.81710271e-01 2.82920233e-01] [7.08465817e-01 4.81930379e-02 7.57879704e-01] [2.91534183e-01 9.51806962e-01 2.57879704e-01] [7.08465817e-01 9.51806962e-01 2.57879704e-01] [2.91534183e-01 4.81930379e-02 7.57879704e-01] [2.08465817e-01 5.48193038e-01 7.57879704e-01] [7.91534183e-01 4.51806962e-01 2.57879704e-01] [2.08465817e-01 4.51806962e-01 2.57879704e-01] [7.91534183e-01 5.48193038e-01 7.57879704e-01] [2.94727570e-01 7.11873950e-01 6.49521425e-01] [7.05272430e-01 2.88126050e-01 1.49521425e-01] [2.94727570e-01 2.88126050e-01 1.49521425e-01] [7.05272430e-01 7.11873950e-01 6.49521425e-01] [7.94727570e-01 2.11873950e-01 6.49521425e-01] [2.05272430e-01 7.88126050e-01 1.49521425e-01] [7.94727570e-01 7.88126050e-01 1.49521425e-01] [2.05272430e-01 2.11873950e-01 6.49521425e-01]] cellpar = Cell([14.028061791819022, 17.636008156901823, 5.089419455565534]) forces = [[ 0.00000000e+00 7.69414381e-07 -3.85046508e-08] [ 0.00000000e+00 -7.69414381e-07 -3.85046508e-08] [ 0.00000000e+00 7.69414381e-07 -3.85046508e-08] [ 0.00000000e+00 -7.69414381e-07 -3.85046508e-08] [ 0.00000000e+00 7.85727527e-07 1.27146326e-07] [ 0.00000000e+00 -7.85727527e-07 1.27146326e-07] [ 0.00000000e+00 7.85727527e-07 1.27146326e-07] [ 0.00000000e+00 -7.85727527e-07 1.27146326e-07] [-3.30287725e-10 2.93730151e-07 -1.17320981e-09] [ 3.30287725e-10 -2.93730151e-07 -1.17320981e-09] [-3.30287725e-10 -2.93730151e-07 -1.17320981e-09] [ 3.30287725e-10 2.93730151e-07 -1.17320981e-09] [-3.30287725e-10 2.93730151e-07 -1.17320981e-09] [ 3.30287725e-10 -2.93730151e-07 -1.17320981e-09] [-3.30287725e-10 -2.93730151e-07 -1.17320981e-09] [ 3.30287725e-10 2.93730151e-07 -1.17320981e-09] [-8.18572522e-09 2.48029860e-07 3.98609547e-08] [ 8.18572522e-09 -2.48029860e-07 3.98609547e-08] [-8.18572522e-09 -2.48029860e-07 3.98609547e-08] [ 8.18572522e-09 2.48029860e-07 3.98609547e-08] [-8.18572522e-09 2.48029860e-07 3.98609547e-08] [ 8.18572522e-09 -2.48029860e-07 3.98609547e-08] [-8.18572522e-09 -2.48029860e-07 3.98609547e-08] [ 8.18572522e-09 2.48029860e-07 3.98609547e-08] [-8.49581963e-08 -3.00302283e-07 2.31855277e-08] [ 8.49581963e-08 3.00302283e-07 2.31855277e-08] [-8.49581963e-08 3.00302283e-07 2.31855277e-08] [ 8.49581963e-08 -3.00302283e-07 2.31855277e-08] [-8.49581963e-08 -3.00302283e-07 2.31855277e-08] [ 8.49581963e-08 3.00302283e-07 2.31855277e-08] [-8.49581963e-08 3.00302283e-07 2.31855277e-08] [ 8.49581963e-08 -3.00302283e-07 2.31855277e-08] [ 1.33672405e-07 -3.18061740e-07 -3.67017906e-08] [-1.33672405e-07 3.18061740e-07 -3.67017906e-08] [ 1.33672405e-07 3.18061740e-07 -3.67017906e-08] [-1.33672405e-07 -3.18061740e-07 -3.67017906e-08] [ 1.33672405e-07 -3.18061740e-07 -3.67017906e-08] [-1.33672405e-07 3.18061740e-07 -3.67017906e-08] [ 1.33672405e-07 3.18061740e-07 -3.67017906e-08] [-1.33672405e-07 -3.18061740e-07 -3.67017906e-08] [ 1.97126849e-07 -9.43416000e-07 -4.62121075e-08] [-1.97126849e-07 9.43416000e-07 -4.62121075e-08] [ 1.97126849e-07 9.43416000e-07 -4.62121075e-08] [-1.97126849e-07 -9.43416000e-07 -4.62121075e-08] [ 1.97126849e-07 -9.43416000e-07 -4.62121075e-08] [-1.97126849e-07 9.43416000e-07 -4.62121075e-08] [ 1.97126849e-07 9.43416000e-07 -4.62121075e-08] [-1.97126849e-07 -9.43416000e-07 -4.62121075e-08] [ 0.00000000e+00 -5.60313553e-07 -1.65801364e-07] [ 0.00000000e+00 5.60313553e-07 -1.65801364e-07] [ 0.00000000e+00 -5.60313553e-07 -1.65801364e-07] [ 0.00000000e+00 5.60313553e-07 -1.65801364e-07] [ 0.00000000e+00 -7.98729213e-07 2.74007933e-07] [ 0.00000000e+00 7.98729213e-07 2.74007933e-07] [ 0.00000000e+00 -7.98729213e-07 2.74007933e-07] [ 0.00000000e+00 7.98729213e-07 2.74007933e-07] [-5.12744052e-08 9.23612036e-07 -4.97578176e-08] [ 5.12744052e-08 -9.23612036e-07 -4.97578176e-08] [-5.12744052e-08 -9.23612036e-07 -4.97578176e-08] [ 5.12744052e-08 9.23612036e-07 -4.97578176e-08] [-5.12744052e-08 9.23612036e-07 -4.97578176e-08] [ 5.12744052e-08 -9.23612036e-07 -4.97578176e-08] [-5.12744052e-08 -9.23612036e-07 -4.97578176e-08] [ 5.12744052e-08 9.23612036e-07 -4.97578176e-08] [ 4.23631854e-07 -1.81275410e-06 -2.76256804e-08] [-4.23631854e-07 1.81275410e-06 -2.76256804e-08] [ 4.23631854e-07 1.81275410e-06 -2.76256804e-08] [-4.23631854e-07 -1.81275410e-06 -2.76256804e-08] [ 4.23631854e-07 -1.81275410e-06 -2.76256804e-08] [-4.23631854e-07 1.81275410e-06 -2.76256804e-08] [ 4.23631854e-07 1.81275410e-06 -2.76256804e-08] [-4.23631854e-07 -1.81275410e-06 -2.76256804e-08]] stress = [1.98824495e-09 3.28489560e-08 8.94060640e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -13.700146717739218 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.66018274 0.38902952] [0. 0.68950304 0.88944865] [0.72861335 0.98472657 0.50349747] [0.76846371 0.12257334 0.6647878 ] [0.592348 0.06943471 0.70638341] [0.24578123 0.76372163 0.49500808] [0.59221949 0.28071631 0.20777804] [0. 0.72727407 0.17510359] [0. 0.62259511 0.67482077] [0.70402684 0.04842461 0.71906753] [0.29379793 0.71065653 0.7142764 ]] spacegroup = 36 cell = [[14.1557, 0, 0], [0, 17.6972, 0], [0, 0, 5.1802]] ========================================= Step Time Energy fmax BFGS: 0 02:35:54 -985.090511 1.104555 BFGS: 1 02:35:54 -985.597864 0.675791 BFGS: 2 02:35:54 -985.833336 0.411617 BFGS: 3 02:35:55 -985.901525 0.354934 BFGS: 4 02:35:55 -985.946828 0.160682 BFGS: 5 02:35:55 -985.962839 0.159131 BFGS: 6 02:35:55 -985.978260 0.160606 BFGS: 7 02:35:58 -985.989935 0.162455 BFGS: 8 02:36:00 -986.001842 0.174644 BFGS: 9 02:36:04 -986.013868 0.156193 BFGS: 10 02:36:07 -986.024117 0.140652 BFGS: 11 02:36:14 -986.033421 0.118192 BFGS: 12 02:36:19 -986.041949 0.112948 BFGS: 13 02:36:29 -986.051865 0.117744 BFGS: 14 02:36:37 -986.060550 0.099286 BFGS: 15 02:36:44 -986.067789 0.096594 BFGS: 16 02:36:51 -986.074936 0.100246 BFGS: 17 02:36:59 -986.085478 0.107887 BFGS: 18 02:37:04 -986.097649 0.127869 BFGS: 19 02:37:05 -986.110151 0.096004 BFGS: 20 02:37:06 -986.115420 0.071364 BFGS: 21 02:37:11 -986.118963 0.055179 BFGS: 22 02:37:16 -986.122505 0.079379 BFGS: 23 02:37:20 -986.125300 0.072911 BFGS: 24 02:37:23 -986.127018 0.060528 BFGS: 25 02:37:27 -986.127540 0.069365 BFGS: 26 02:37:32 -986.129010 0.066683 BFGS: 27 02:37:33 -986.131774 0.077540 BFGS: 28 02:37:36 -986.135572 0.086532 BFGS: 29 02:37:36 -986.139229 0.084294 BFGS: 30 02:37:37 -986.143053 0.089694 BFGS: 31 02:37:39 -986.147189 0.060106 BFGS: 32 02:37:40 -986.149761 0.056185 BFGS: 33 02:37:41 -986.151073 0.059867 BFGS: 34 02:37:45 -986.152802 0.063106 BFGS: 35 02:37:50 -986.153508 0.065332 BFGS: 36 02:37:52 -986.154346 0.066117 BFGS: 37 02:37:52 -986.154921 0.065859 BFGS: 38 02:37:54 -986.156074 0.065503 BFGS: 39 02:37:54 -986.155856 0.065090 BFGS: 40 02:37:54 -986.155701 0.064865 BFGS: 41 02:37:55 -986.156298 0.064227 BFGS: 42 02:37:55 -986.157112 0.062832 BFGS: 43 02:37:59 -986.158155 0.060265 BFGS: 44 02:38:01 -986.159912 0.056518 BFGS: 45 02:38:03 -986.161103 0.052052 BFGS: 46 02:38:07 -986.162564 0.047090 BFGS: 47 02:38:10 -986.166054 0.054002 BFGS: 48 02:38:11 -986.169115 0.067121 BFGS: 49 02:38:12 -986.172921 0.076478 BFGS: 50 02:38:12 -986.175227 0.080838 BFGS: 51 02:38:12 -986.177546 0.081024 BFGS: 52 02:38:12 -986.180102 0.077899 BFGS: 53 02:38:13 -986.182264 0.071972 BFGS: 54 02:38:13 -986.184109 0.063722 BFGS: 55 02:38:14 -986.187000 0.053447 BFGS: 56 02:38:15 -986.188357 0.041530 BFGS: 57 02:38:15 -986.189256 0.027891 BFGS: 58 02:38:16 -986.190071 0.016360 BFGS: 59 02:38:16 -986.190401 0.014015 BFGS: 60 02:38:17 -986.191011 0.013462 BFGS: 61 02:38:17 -986.190966 0.014569 BFGS: 62 02:38:17 -986.190894 0.012316 BFGS: 63 02:38:18 -986.190861 0.011988 BFGS: 64 02:38:20 -986.190901 0.012027 BFGS: 65 02:38:22 -986.190939 0.012008 BFGS: 66 02:38:22 -986.190995 0.012112 BFGS: 67 02:38:23 -986.191136 0.012048 BFGS: 68 02:38:24 -986.191421 0.012074 BFGS: 69 02:38:24 -986.191630 0.011752 BFGS: 70 02:38:25 -986.191615 0.011551 BFGS: 71 02:38:25 -986.191684 0.011143 BFGS: 72 02:38:28 -986.191553 0.011183 BFGS: 73 02:38:28 -986.191804 0.010909 BFGS: 74 02:38:29 -986.191468 0.010932 BFGS: 75 02:38:29 -986.191482 0.010342 BFGS: 76 02:38:29 -986.191591 0.009466 BFGS: 77 02:38:31 -986.191757 0.009628 BFGS: 78 02:38:33 -986.191839 0.008522 BFGS: 79 02:38:36 -986.192295 0.007150 BFGS: 80 02:38:36 -986.192018 0.006312 BFGS: 81 02:38:37 -986.192055 0.005989 BFGS: 82 02:38:37 -986.191972 0.005935 BFGS: 83 02:38:37 -986.191972 0.005880 BFGS: 84 02:38:42 -986.191977 0.005750 BFGS: 85 02:38:45 -986.192002 0.008095 BFGS: 86 02:38:50 -986.192067 0.012937 BFGS: 87 02:38:51 -986.192139 0.017548 BFGS: 88 02:38:56 -986.191884 0.018422 BFGS: 89 02:39:04 -986.191803 0.013032 BFGS: 90 02:39:10 -986.191895 0.005593 BFGS: 91 02:39:16 -986.191904 0.003698 BFGS: 92 02:39:23 -986.191807 0.002427 BFGS: 93 02:39:29 -986.191799 0.002422 BFGS: 94 02:39:34 -986.191819 0.002401 BFGS: 95 02:39:39 -986.191811 0.002385 BFGS: 96 02:39:42 -986.191801 0.002332 BFGS: 97 02:39:42 -986.191816 0.002663 BFGS: 98 02:39:47 -986.191800 0.004057 BFGS: 99 02:39:47 -986.191790 0.005413 BFGS: 100 02:39:48 -986.191821 0.005484 BFGS: 101 02:39:48 -986.191127 0.003337 BFGS: 102 02:39:49 -986.191131 0.000810 BFGS: 103 02:39:55 -986.191132 0.000073 BFGS: 104 02:39:56 -986.191128 0.000023 BFGS: 105 02:39:57 -986.191123 0.000009 BFGS: 106 02:39:58 -986.191125 0.000002 BFGS: 107 02:39:58 -986.191127 0.000002 BFGS: 108 02:40:00 -986.191120 0.000000 BFGS: 109 02:40:03 -986.191127 0.000001 BFGS: 110 02:40:06 -986.191128 0.000001 BFGS: 111 02:40:08 -986.191127 0.000002 BFGS: 112 02:40:09 -986.191127 0.000001 BFGS: 113 02:40:10 -986.191137 0.000002 BFGS: 114 02:40:10 -986.191128 0.000000 BFGS: 115 02:40:11 -986.191427 0.000247 BFGS: 116 02:40:11 -986.191138 0.000002 BFGS: 117 02:40:11 -986.191135 0.000008 BFGS: 118 02:40:12 -986.191132 0.000001 BFGS: 119 02:40:12 -986.191136 0.000001 BFGS: 120 02:40:12 -986.191138 0.000000 BFGS: 121 02:40:13 -986.191129 0.000001 BFGS: 122 02:40:13 -986.191135 0.000000 BFGS: 123 02:40:13 -986.191134 0.000000 BFGS: 124 02:40:14 -986.191138 0.000000 BFGS: 125 02:40:14 -986.191131 0.000000 BFGS: 126 02:40:14 -986.191133 0.000000 BFGS: 127 02:40:14 -986.191140 0.000001 BFGS: 128 02:40:14 -986.191137 0.000000 BFGS: 129 02:40:15 -986.191134 0.000001 BFGS: 130 02:40:15 -986.191130 0.000000 BFGS: 131 02:40:15 -986.191130 0.000000 BFGS: 132 02:40:15 -986.191132 0.000001 BFGS: 133 02:40:16 -986.191138 0.000000 BFGS: 134 02:40:16 -986.191131 0.000001 BFGS: 135 02:40:16 -986.191133 0.000000 BFGS: 136 02:40:18 -986.191133 0.000000 BFGS: 137 02:40:19 -986.191122 0.000002 BFGS: 138 02:40:19 -986.191137 0.000000 BFGS: 139 02:40:20 -986.191430 0.000247 BFGS: 140 02:40:22 -986.191142 0.000106 BFGS: 141 02:40:22 -986.191130 0.000001 BFGS: 142 02:40:24 -986.191129 0.000000 BFGS: 143 02:40:25 -986.191135 0.000001 BFGS: 144 02:40:25 -986.191128 0.000001 BFGS: 145 02:40:25 -986.191130 0.000000 BFGS: 146 02:40:25 -986.191138 0.000000 BFGS: 147 02:40:26 -986.191137 0.000000 BFGS: 148 02:40:26 -986.191432 0.000247 BFGS: 149 02:40:26 -986.191134 0.000037 BFGS: 150 02:40:26 -986.191126 0.000001 BFGS: 151 02:40:26 -986.191132 0.000001 BFGS: 152 02:40:26 -986.191132 0.000000 BFGS: 153 02:40:27 -986.191133 0.000000 BFGS: 154 02:40:27 -986.191132 0.000000 BFGS: 155 02:40:28 -986.191136 0.000000 BFGS: 156 02:40:29 -986.191136 0.000000 BFGS: 157 02:40:30 -986.191131 0.000000 BFGS: 158 02:40:31 -986.191134 0.000000 BFGS: 159 02:40:32 -986.191132 0.000000 BFGS: 160 02:40:33 -986.191135 0.000000 BFGS: 161 02:40:33 -986.191134 0.000000 BFGS: 162 02:40:34 -986.191133 0.000000 BFGS: 163 02:40:35 -986.191135 0.000000 BFGS: 164 02:40:37 -986.191136 0.000000 BFGS: 165 02:40:38 -986.191134 0.000000 BFGS: 166 02:40:40 -986.191132 0.000000 BFGS: 167 02:40:41 -986.191136 0.000000 BFGS: 168 02:40:41 -986.191137 0.000000 BFGS: 169 02:40:42 -986.191133 0.000000 BFGS: 170 02:40:42 -986.191133 0.000000 BFGS: 171 02:40:42 -986.191137 0.000000 BFGS: 172 02:40:42 -986.191431 0.000247 BFGS: 173 02:40:44 -986.191129 0.000000 BFGS: 174 02:40:44 -986.191134 0.000000 BFGS: 175 02:40:45 -986.191134 0.000000 BFGS: 176 02:40:45 -986.191135 0.000000 BFGS: 177 02:40:45 -986.191135 0.000000 BFGS: 178 02:40:45 -986.191134 0.000000 BFGS: 179 02:40:45 -986.191135 0.000000 BFGS: 180 02:40:45 -986.191134 0.000000 BFGS: 181 02:40:46 -986.191133 0.000000 BFGS: 182 02:40:46 -986.191136 0.000000 BFGS: 183 02:40:46 -986.191130 0.000000 BFGS: 184 02:40:46 -986.191134 0.000000 BFGS: 185 02:40:46 -986.191135 0.000000 BFGS: 186 02:40:47 -986.191129 0.000000 BFGS: 187 02:40:47 -986.191135 0.000000 BFGS: 188 02:40:49 -986.191134 0.000000 BFGS: 189 02:40:50 -986.191130 0.000000 BFGS: 190 02:40:50 -986.191137 0.000000 BFGS: 191 02:40:53 -986.191135 0.000000 BFGS: 192 02:40:54 -986.191135 0.000000 BFGS: 193 02:40:54 -986.191132 0.000000 BFGS: 194 02:40:54 -986.191134 0.000000 BFGS: 195 02:40:54 -986.191134 0.000000 BFGS: 196 02:40:54 -986.191134 0.000000 BFGS: 197 02:40:55 -986.191130 0.000000 BFGS: 198 02:40:58 -986.191135 0.000000 BFGS: 199 02:40:58 -986.191134 0.000000 BFGS: 200 02:40:59 -986.191135 0.000000 BFGS: 201 02:40:59 -986.191130 0.000000 BFGS: 202 02:40:59 -986.191135 0.000000 BFGS: 203 02:41:00 -986.191130 0.000000 BFGS: 204 02:41:01 -986.191138 0.000000 BFGS: 205 02:41:01 -986.191134 0.000000 BFGS: 206 02:41:05 -986.191134 0.000000 BFGS: 207 02:41:06 -986.191129 0.000000 BFGS: 208 02:41:07 -986.191135 0.000000 BFGS: 209 02:41:07 -986.191134 0.000000 BFGS: 210 02:41:08 -986.191129 0.000000 BFGS: 211 02:41:12 -986.191136 0.000000 BFGS: 212 02:41:12 -986.191135 0.000000 BFGS: 213 02:41:13 -986.191135 0.000000 BFGS: 214 02:41:13 -986.191428 0.000247 BFGS: 215 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0.000000 BFGS: 9994 03:18:59 -986.191131 0.000001 BFGS: 9995 03:18:59 -986.191134 0.000000 BFGS: 9996 03:18:59 -986.191135 0.000000 BFGS: 9997 03:18:59 -986.191130 0.000001 BFGS: 9998 03:18:59 -986.191135 0.000000 BFGS: 9999 03:18:59 -986.191135 0.000000 BFGS: 10000 03:18:59 -986.191131 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 5.361564863423133e-07 eV/Angstrom Maximum stress component: 4.075953528637184e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 6.53001499e-01 3.44602912e-01] [0.00000000e+00 3.46998501e-01 8.44602912e-01] [5.00000000e-01 1.53001499e-01 3.44602912e-01] [5.00000000e-01 8.46998501e-01 8.44602912e-01] [2.67517891e-35 6.93083839e-01 8.45000788e-01] [0.00000000e+00 3.06916161e-01 3.45000788e-01] [5.00000000e-01 1.93083839e-01 8.45000788e-01] [5.00000000e-01 8.06916161e-01 3.45000788e-01] [7.23459778e-01 9.81795288e-01 5.26087866e-01] 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[5.00000000e-01 7.75219909e-01 6.42982850e-01] [1.68541912e-37 6.21703544e-01 6.43478010e-01] [0.00000000e+00 3.78296456e-01 1.43478010e-01] [5.00000000e-01 1.21703544e-01 6.43478010e-01] [5.00000000e-01 8.78296456e-01 1.43478010e-01] [7.03720542e-01 4.91576967e-02 7.33664895e-01] [2.96279458e-01 9.50842303e-01 2.33664895e-01] [7.03720542e-01 9.50842303e-01 2.33664895e-01] [2.96279458e-01 4.91576967e-02 7.33664895e-01] [2.03720542e-01 5.49157697e-01 7.33664895e-01] [7.96279458e-01 4.50842303e-01 2.33664895e-01] [2.03720542e-01 4.50842303e-01 2.33664895e-01] [7.96279458e-01 5.49157697e-01 7.33664895e-01] [2.94376405e-01 7.11473056e-01 7.30892232e-01] [7.05623595e-01 2.88526944e-01 2.30892232e-01] [2.94376405e-01 2.88526944e-01 2.30892232e-01] [7.05623595e-01 7.11473056e-01 7.30892232e-01] [7.94376405e-01 2.11473056e-01 7.30892232e-01] [2.05623595e-01 7.88526944e-01 2.30892232e-01] [7.94376405e-01 7.88526944e-01 2.30892232e-01] [2.05623595e-01 2.11473056e-01 7.30892232e-01]] cellpar = Cell([14.233888502442385, 17.63656948127648, 5.109174797982034]) forces = [[ 0.00000000e+00 9.88683336e-08 3.28128692e-09] [ 0.00000000e+00 -9.88683336e-08 3.28128692e-09] [ 0.00000000e+00 9.88683336e-08 3.28128692e-09] [ 0.00000000e+00 -9.88683336e-08 3.28128692e-09] [ 0.00000000e+00 6.20376876e-08 6.60045346e-10] [ 0.00000000e+00 -6.20376876e-08 6.60045346e-10] [ 0.00000000e+00 6.20376876e-08 6.60045346e-10] [ 0.00000000e+00 -6.20376876e-08 6.60045346e-10] [-6.85986328e-09 4.03940642e-08 -2.83103111e-09] [ 6.85986328e-09 -4.03940642e-08 -2.83103111e-09] [-6.85986328e-09 -4.03940642e-08 -2.83103111e-09] [ 6.85986328e-09 4.03940642e-08 -2.83103111e-09] [-6.85986328e-09 4.03940642e-08 -2.83103111e-09] [ 6.85986328e-09 -4.03940642e-08 -2.83103111e-09] [-6.85986328e-09 -4.03940642e-08 -2.83103111e-09] [ 6.85986328e-09 4.03940642e-08 -2.83103111e-09] [-9.95846620e-09 1.05801764e-08 -6.28310010e-09] [ 9.95846620e-09 -1.05801764e-08 -6.28310010e-09] [-9.95846620e-09 -1.05801764e-08 -6.28310010e-09] [ 9.95846620e-09 1.05801764e-08 -6.28310010e-09] [-9.95846620e-09 1.05801764e-08 -6.28310010e-09] [ 9.95846620e-09 -1.05801764e-08 -6.28310010e-09] [-9.95846620e-09 -1.05801764e-08 -6.28310010e-09] [ 9.95846620e-09 1.05801764e-08 -6.28310010e-09] [ 1.43796355e-09 -5.94801253e-08 1.22244256e-08] [-1.43796355e-09 5.94801253e-08 1.22244256e-08] [ 1.43796355e-09 5.94801253e-08 1.22244256e-08] [-1.43796355e-09 -5.94801253e-08 1.22244256e-08] [ 1.43796355e-09 -5.94801253e-08 1.22244256e-08] [-1.43796355e-09 5.94801253e-08 1.22244256e-08] [ 1.43796355e-09 5.94801253e-08 1.22244256e-08] [-1.43796355e-09 -5.94801253e-08 1.22244256e-08] [ 3.51781750e-08 -8.42435956e-08 7.34139225e-09] [-3.51781750e-08 8.42435956e-08 7.34139225e-09] [ 3.51781750e-08 8.42435956e-08 7.34139225e-09] [-3.51781750e-08 -8.42435956e-08 7.34139225e-09] [ 3.51781750e-08 -8.42435956e-08 7.34139225e-09] [-3.51781750e-08 8.42435956e-08 7.34139225e-09] [ 3.51781750e-08 8.42435956e-08 7.34139225e-09] [-3.51781750e-08 -8.42435956e-08 7.34139225e-09] [ 2.84422701e-08 -1.78200533e-07 -3.32455907e-09] [-2.84422701e-08 1.78200533e-07 -3.32455907e-09] [ 2.84422701e-08 1.78200533e-07 -3.32455907e-09] [-2.84422701e-08 -1.78200533e-07 -3.32455907e-09] [ 2.84422701e-08 -1.78200533e-07 -3.32455907e-09] [-2.84422701e-08 1.78200533e-07 -3.32455907e-09] [ 2.84422701e-08 1.78200533e-07 -3.32455907e-09] [-2.84422701e-08 -1.78200533e-07 -3.32455907e-09] [ 0.00000000e+00 4.65182862e-09 7.35085948e-09] [ 0.00000000e+00 -4.65182862e-09 7.35085948e-09] [ 0.00000000e+00 4.65182862e-09 7.35085948e-09] [ 0.00000000e+00 -4.65182862e-09 7.35085948e-09] [ 0.00000000e+00 -7.65348223e-08 -1.88030162e-08] [ 0.00000000e+00 7.65348223e-08 -1.88030162e-08] [ 0.00000000e+00 -7.65348223e-08 -1.88030162e-08] [ 0.00000000e+00 7.65348223e-08 -1.88030162e-08] [ 1.03072940e-08 5.36156486e-07 -9.58343886e-09] [-1.03072940e-08 -5.36156486e-07 -9.58343886e-09] [ 1.03072940e-08 -5.36156486e-07 -9.58343886e-09] [-1.03072940e-08 5.36156486e-07 -9.58343886e-09] [ 1.03072940e-08 5.36156486e-07 -9.58343886e-09] [-1.03072940e-08 -5.36156486e-07 -9.58343886e-09] [ 1.03072940e-08 -5.36156486e-07 -9.58343886e-09] [-1.03072940e-08 5.36156486e-07 -9.58343886e-09] [ 5.43318674e-08 -2.39102359e-07 6.21172707e-09] [-5.43318674e-08 2.39102359e-07 6.21172707e-09] [ 5.43318674e-08 2.39102359e-07 6.21172707e-09] [-5.43318674e-08 -2.39102359e-07 6.21172707e-09] [ 5.43318674e-08 -2.39102359e-07 6.21172707e-09] [-5.43318674e-08 2.39102359e-07 6.21172707e-09] [ 5.43318674e-08 2.39102359e-07 6.21172707e-09] [-5.43318674e-08 -2.39102359e-07 6.21172707e-09]] stress = [ 1.40518001e-09 4.07595353e-09 -3.14227537e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -13.697099037832885 =============================================== 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