element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC96_21_2ehk6l_4l Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y3', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['20.3784', '0.83007989', '0.25542241', '0.10052144', '0.29936007', '0.20911845', '0.47549265', '0.18577203', '0.35693994', '0.19589233', '0.1956713', '0.37562991', '0.69595622', '0.12009439', '0.26306378', '0.50190587', '0.085462652', '0.14583802', '0.18232417', '0.097615551', '0.11893344', '0.68122464', '0.69991583', '0.60249463', '0.99521255', '0.18840254', '0.31083145', '0.46832427', '0.076141402', '0.18385106', '0.4667168', '0.62107522', '0.59200047', '0.96565829', '0.77895269', '0.5922375', '0.97149323'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.10052144 0. 0. ] [0.29936007 0. 0. ] [0. 0.20911845 0.5 ] [0.25 0.25 0.47549265] [0.68577203 0.85693994 0.19589233] [0.6956713 0.87562991 0.69595622] [0.62009439 0.76306378 0.50190587] [0.58546265 0.64583802 0.18232417] [0.59761555 0.61893344 0.68122464] [0.19991583 0.10249463 0.99521255] [0.68840254 0.81083145 0.46832427] [0.5761414 0.68385106 0.4667168 ] [0.12107522 0.09200047 0.96565829] [0.27895269 0.0922375 0.97149323]] spacegroup = 21 cell = [[20.3784, 0, 0], [0, 16.9157, 0], [0, 0, 5.2051]] ========================================= Step Time Energy fmax BFGS: 0 13:33:21 -1851.131198 2.6424 BFGS: 1 13:33:22 -1853.903248 1.0168 BFGS: 2 13:33:22 -1854.445593 0.7255 BFGS: 3 13:33:23 -1855.053547 0.5513 BFGS: 4 13:33:24 -1855.240275 0.3120 BFGS: 5 13:33:25 -1855.296237 0.2198 BFGS: 6 13:33:25 -1855.335529 0.2129 BFGS: 7 13:33:27 -1855.366234 0.1690 BFGS: 8 13:33:28 -1855.380653 0.1012 BFGS: 9 13:33:30 -1855.389331 0.1027 BFGS: 10 13:33:31 -1855.400277 0.1169 BFGS: 11 13:33:31 -1855.406130 0.1086 BFGS: 12 13:33:32 -1855.413238 0.1054 BFGS: 13 13:33:33 -1855.418334 0.0980 BFGS: 14 13:33:33 -1855.423345 0.0816 BFGS: 15 13:33:34 -1855.428748 0.0942 BFGS: 16 13:33:35 -1855.433941 0.0750 BFGS: 17 13:33:36 -1855.438244 0.0611 BFGS: 18 13:33:36 -1855.441427 0.0522 BFGS: 19 13:33:37 -1855.442959 0.0650 BFGS: 20 13:33:38 -1855.445560 0.0510 BFGS: 21 13:33:38 -1855.447710 0.0560 BFGS: 22 13:33:39 -1855.450638 0.0588 BFGS: 23 13:33:40 -1855.452820 0.0529 BFGS: 24 13:33:40 -1855.452749 0.0574 BFGS: 25 13:33:40 -1855.454663 0.0394 BFGS: 26 13:33:41 -1855.456073 0.0369 BFGS: 27 13:33:42 -1855.457035 0.0328 BFGS: 28 13:33:43 -1855.457654 0.0333 BFGS: 29 13:33:43 -1855.458080 0.0295 BFGS: 30 13:33:43 -1855.458601 0.0230 BFGS: 31 13:33:43 -1855.459235 0.0237 BFGS: 32 13:33:44 -1855.459087 0.0322 BFGS: 33 13:33:44 -1855.459032 0.0370 BFGS: 34 13:33:44 -1855.459959 0.0321 BFGS: 35 13:33:45 -1855.460456 0.0223 BFGS: 36 13:33:45 -1855.460791 0.0211 BFGS: 37 13:33:46 -1855.459885 0.0202 BFGS: 38 13:33:46 -1855.460080 0.0193 BFGS: 39 13:33:46 -1855.460213 0.0184 BFGS: 40 13:33:47 -1855.460498 0.0184 BFGS: 41 13:33:47 -1855.462080 0.0210 BFGS: 42 13:33:48 -1855.462604 0.0290 BFGS: 43 13:33:49 -1855.461795 0.0314 BFGS: 44 13:33:50 -1855.462647 0.0311 BFGS: 45 13:33:51 -1855.464236 0.0371 BFGS: 46 13:33:52 -1855.465173 0.0376 BFGS: 47 13:33:53 -1855.465062 0.0326 BFGS: 48 13:33:53 -1855.465691 0.0236 BFGS: 49 13:33:54 -1855.465355 0.0261 BFGS: 50 13:33:55 -1855.468767 0.0304 BFGS: 51 13:33:56 -1855.469459 0.0272 BFGS: 52 13:33:57 -1855.470034 0.0270 BFGS: 53 13:33:58 -1855.470351 0.0277 BFGS: 54 13:33:58 -1855.470571 0.0280 BFGS: 55 13:34:00 -1855.470800 0.0281 BFGS: 56 13:34:00 -1855.470959 0.0282 BFGS: 57 13:34:01 -1855.471090 0.0283 BFGS: 58 13:34:02 -1855.470979 0.0284 BFGS: 59 13:34:03 -1855.469966 0.0286 BFGS: 60 13:34:03 -1855.470245 0.0284 BFGS: 61 13:34:04 -1855.469678 0.0272 BFGS: 62 13:34:06 -1855.468845 0.0259 BFGS: 63 13:34:06 -1855.469078 0.0243 BFGS: 64 13:34:06 -1855.469240 0.0221 BFGS: 65 13:34:08 -1855.469447 0.0191 BFGS: 66 13:34:09 -1855.469650 0.0153 BFGS: 67 13:34:10 -1855.470099 0.0149 BFGS: 68 13:34:11 -1855.469294 0.0149 BFGS: 69 13:34:12 -1855.469430 0.0183 BFGS: 70 13:34:13 -1855.469538 0.0184 BFGS: 71 13:34:13 -1855.468211 0.0180 BFGS: 72 13:34:14 -1855.468313 0.0176 BFGS: 73 13:34:14 -1855.467347 0.0169 BFGS: 74 13:34:15 -1855.468987 0.0251 BFGS: 75 13:34:15 -1855.468267 0.0372 BFGS: 76 13:34:16 -1855.463263 0.0469 BFGS: 77 13:34:16 -1855.464467 0.0505 BFGS: 78 13:34:17 -1855.463631 0.0550 BFGS: 79 13:34:18 -1855.461706 0.0562 BFGS: 80 13:34:19 -1855.463857 0.0544 BFGS: 81 13:34:19 -1855.466152 0.0515 BFGS: 82 13:34:19 -1855.469279 0.0577 BFGS: 83 13:34:20 -1855.470854 0.0538 BFGS: 84 13:34:20 -1855.473172 0.0701 BFGS: 85 13:34:21 -1855.476245 0.0540 BFGS: 86 13:34:21 -1855.477477 0.0373 BFGS: 87 13:34:21 -1855.478380 0.0319 BFGS: 88 13:34:22 -1855.479475 0.0454 BFGS: 89 13:34:22 -1855.483947 0.0657 BFGS: 90 13:34:22 -1855.492932 0.0897 BFGS: 91 13:34:23 -1855.501399 0.1039 BFGS: 92 13:34:23 -1855.509481 0.1115 BFGS: 93 13:34:25 -1855.519325 0.1037 BFGS: 94 13:34:26 -1855.527196 0.0943 BFGS: 95 13:34:27 -1855.536172 0.0679 BFGS: 96 13:34:27 -1855.539004 0.0378 BFGS: 97 13:34:28 -1855.541798 0.0326 BFGS: 98 13:34:28 -1855.542525 0.0376 BFGS: 99 13:34:29 -1855.543217 0.0386 BFGS: 100 13:34:30 -1855.545304 0.0410 BFGS: 101 13:34:32 -1855.547368 0.0416 BFGS: 102 13:34:34 -1855.550387 0.0419 BFGS: 103 13:34:35 -1855.552083 0.0414 BFGS: 104 13:34:36 -1855.558131 0.0416 BFGS: 105 13:34:37 -1855.561442 0.0412 BFGS: 106 13:34:39 -1855.564006 0.0471 BFGS: 107 13:34:40 -1855.569746 0.0561 BFGS: 108 13:34:41 -1855.571987 0.0615 BFGS: 109 13:34:43 -1855.574741 0.0681 BFGS: 110 13:34:45 -1855.578908 0.0716 BFGS: 111 13:34:46 -1855.582807 0.0761 BFGS: 112 13:34:46 -1855.588199 0.0784 BFGS: 113 13:34:47 -1855.594326 0.0810 BFGS: 114 13:34:48 -1855.599417 0.0833 BFGS: 115 13:34:49 -1855.602963 0.0847 BFGS: 116 13:34:51 -1855.606885 0.0866 BFGS: 117 13:34:51 -1855.612135 0.0872 BFGS: 118 13:34:52 -1855.616185 0.0888 BFGS: 119 13:34:52 -1855.622400 0.0881 BFGS: 120 13:34:54 -1855.626706 0.0901 BFGS: 121 13:34:56 -1855.630649 0.0881 BFGS: 122 13:34:57 -1855.634947 0.0900 BFGS: 123 13:34:58 -1855.642596 0.0880 BFGS: 124 13:34:58 -1855.648051 0.0881 BFGS: 125 13:34:59 -1855.653348 0.0864 BFGS: 126 13:35:00 -1855.657465 0.0860 BFGS: 127 13:35:00 -1855.661390 0.0841 BFGS: 128 13:35:00 -1855.666754 0.0830 BFGS: 129 13:35:01 -1855.670698 0.0808 BFGS: 130 13:35:01 -1855.675674 0.0792 BFGS: 131 13:35:02 -1855.679558 0.0763 BFGS: 132 13:35:03 -1855.684236 0.0746 BFGS: 133 13:35:03 -1855.690234 0.0713 BFGS: 134 13:35:04 -1855.694621 0.0696 BFGS: 135 13:35:04 -1855.697823 0.0657 BFGS: 136 13:35:04 -1855.701941 0.0637 BFGS: 137 13:35:05 -1855.705769 0.0594 BFGS: 138 13:35:05 -1855.710481 0.0572 BFGS: 139 13:35:06 -1855.714314 0.0529 BFGS: 140 13:35:07 -1855.719091 0.0504 BFGS: 141 13:35:08 -1855.722322 0.0456 BFGS: 142 13:35:09 -1855.725468 0.0431 BFGS: 143 13:35:09 -1855.728461 0.0381 BFGS: 144 13:35:10 -1855.731155 0.0350 BFGS: 145 13:35:10 -1855.737598 0.0300 BFGS: 146 13:35:11 -1855.743478 0.0265 BFGS: 147 13:35:11 -1855.744398 0.0217 BFGS: 148 13:35:16 -1855.744115 0.0178 BFGS: 149 13:35:17 -1855.745000 0.0128 BFGS: 150 13:35:18 -1855.748966 0.0080 BFGS: 151 13:35:19 -1855.751686 0.0035 BFGS: 152 13:35:20 -1855.752295 0.0022 BFGS: 153 13:35:21 -1855.752321 0.0025 BFGS: 154 13:35:21 -1855.752316 0.0025 BFGS: 155 13:35:21 -1855.752356 0.0024 BFGS: 156 13:35:21 -1855.752543 0.0025 BFGS: 157 13:35:22 -1855.752332 0.0025 BFGS: 158 13:35:23 -1855.751241 0.0025 BFGS: 159 13:35:23 -1855.747968 0.0052 BFGS: 160 13:35:24 -1855.750531 0.0025 BFGS: 161 13:35:25 -1855.750538 0.0025 BFGS: 162 13:35:25 -1855.749183 0.0023 BFGS: 163 13:35:26 -1855.748098 0.0028 BFGS: 164 13:35:26 -1855.748105 0.0025 BFGS: 165 13:35:26 -1855.749528 0.0019 BFGS: 166 13:35:27 -1855.751287 0.0010 BFGS: 167 13:35:28 -1855.751293 0.0006 BFGS: 168 13:35:28 -1855.752594 0.0005 BFGS: 169 13:35:30 -1855.752412 0.0010 BFGS: 170 13:35:30 -1855.752414 0.0001 BFGS: 171 13:35:31 -1855.752425 0.0000 BFGS: 172 13:35:31 -1855.752403 0.0000 BFGS: 173 13:35:32 -1855.752429 0.0000 BFGS: 174 13:35:33 -1855.752396 0.0000 BFGS: 175 13:35:33 -1855.752404 0.0000 BFGS: 176 13:35:34 -1855.752422 0.0000 BFGS: 177 13:35:34 -1855.752411 0.0000 BFGS: 178 13:35:35 -1855.752418 0.0000 BFGS: 179 13:35:35 -1855.752413 0.0000 BFGS: 180 13:35:36 -1855.752420 0.0000 BFGS: 181 13:35:36 -1855.752411 0.0000 BFGS: 182 13:35:37 -1855.752409 0.0000 BFGS: 183 13:35:38 -1855.752415 0.0000 BFGS: 184 13:35:38 -1855.752416 0.0000 BFGS: 185 13:35:39 -1855.752422 0.0000 BFGS: 186 13:35:39 -1855.752417 0.0000 BFGS: 187 13:35:40 -1855.752400 0.0000 BFGS: 188 13:35:40 -1855.752414 0.0000 BFGS: 189 13:35:40 -1855.752420 0.0000 BFGS: 190 13:35:41 -1855.752413 0.0000 BFGS: 191 13:35:41 -1855.752408 0.0000 BFGS: 192 13:35:41 -1855.752408 0.0000 BFGS: 193 13:35:42 -1855.752414 0.0000 BFGS: 194 13:35:42 -1855.752420 0.0000 BFGS: 195 13:35:43 -1855.752412 0.0000 BFGS: 196 13:35:43 -1855.752415 0.0000 BFGS: 197 13:35:44 -1855.752416 0.0000 BFGS: 198 13:35:44 -1855.752419 0.0000 BFGS: 199 13:35:44 -1855.752408 0.0000 BFGS: 200 13:35:45 -1855.752409 0.0000 BFGS: 201 13:35:45 -1855.752423 0.0000 BFGS: 202 13:35:46 -1855.752412 0.0000 BFGS: 203 13:35:47 -1855.752410 0.0000 BFGS: 204 13:35:50 -1855.752415 0.0000 BFGS: 205 13:35:51 -1855.752421 0.0000 BFGS: 206 13:35:51 -1855.752419 0.0000 BFGS: 207 13:35:52 -1855.752397 0.0000 BFGS: 208 13:35:53 -1855.752408 0.0000 BFGS: 209 13:35:53 -1855.752429 0.0000 BFGS: 210 13:35:54 -1855.752419 0.0000 BFGS: 211 13:35:54 -1855.752404 0.0000 BFGS: 212 13:35:55 -1855.752408 0.0000 BFGS: 213 13:35:56 -1855.752417 0.0000 BFGS: 214 13:35:57 -1855.752419 0.0000 BFGS: 215 13:35:58 -1855.752410 0.0000 BFGS: 216 13:35:58 -1855.752417 0.0000 BFGS: 217 13:35:59 -1855.752416 0.0000 BFGS: 218 13:36:00 -1855.752413 0.0000 BFGS: 219 13:36:00 -1855.752413 0.0000 BFGS: 220 13:36:02 -1855.752424 0.0000 BFGS: 221 13:36:02 -1855.752417 0.0000 BFGS: 222 13:36:03 -1855.752411 0.0000 BFGS: 223 13:36:03 -1855.752410 0.0000 BFGS: 224 13:36:04 -1855.752417 0.0000 BFGS: 225 13:36:04 -1855.752417 0.0000 BFGS: 226 13:36:05 -1855.752410 0.0000 BFGS: 227 13:36:05 -1855.752412 0.0000 BFGS: 228 13:36:05 -1855.752414 0.0000 BFGS: 229 13:36:06 -1855.752415 0.0000 BFGS: 230 13:36:06 -1855.752417 0.0000 BFGS: 231 13:36:06 -1855.752416 0.0000 BFGS: 232 13:36:07 -1855.752418 0.0000 BFGS: 233 13:36:07 -1855.752413 0.0000 BFGS: 234 13:36:07 -1855.752419 0.0000 BFGS: 235 13:36:08 -1855.752414 0.0000 BFGS: 236 13:36:08 -1855.752413 0.0000 BFGS: 237 13:36:09 -1855.752418 0.0000 BFGS: 238 13:36:09 -1855.752411 0.0000 BFGS: 239 13:36:10 -1855.752413 0.0000 BFGS: 240 13:36:11 -1855.752406 0.0000 BFGS: 241 13:36:11 -1855.752417 0.0000 BFGS: 242 13:36:12 -1855.752414 0.0000 BFGS: 243 13:36:12 -1855.752417 0.0000 BFGS: 244 13:36:12 -1855.752411 0.0000 BFGS: 245 13:36:13 -1855.752412 0.0000 BFGS: 246 13:36:13 -1855.752418 0.0000 BFGS: 247 13:36:14 -1855.752413 0.0000 BFGS: 248 13:36:14 -1855.752406 0.0000 BFGS: 249 13:36:15 -1855.752417 0.0000 BFGS: 250 13:36:15 -1855.752419 0.0000 BFGS: 251 13:36:16 -1855.752411 0.0000 BFGS: 252 13:36:17 -1855.752423 0.0000 BFGS: 253 13:36:17 -1855.752405 0.0000 BFGS: 254 13:36:18 -1855.752414 0.0000 BFGS: 255 13:36:18 -1855.752417 0.0000 BFGS: 256 13:36:19 -1855.752412 0.0000 BFGS: 257 13:36:19 -1855.752418 0.0000 BFGS: 258 13:36:19 -1855.752411 0.0000 BFGS: 259 13:36:20 -1855.752413 0.0000 BFGS: 260 13:36:22 -1855.752417 0.0000 BFGS: 261 13:36:23 -1855.752406 0.0000 BFGS: 262 13:36:24 -1855.752410 0.0000 BFGS: 263 13:36:25 -1855.752412 0.0000 BFGS: 264 13:36:25 -1855.752417 0.0000 BFGS: 265 13:36:26 -1855.752418 0.0000 BFGS: 266 13:36:27 -1855.752591 0.0004 BFGS: 267 13:36:28 -1855.752434 0.0002 BFGS: 268 13:36:28 -1855.752408 0.0001 BFGS: 269 13:36:28 -1855.752414 0.0000 BFGS: 270 13:36:29 -1855.752414 0.0000 BFGS: 271 13:36:29 -1855.752416 0.0000 BFGS: 272 13:36:30 -1855.752423 0.0000 BFGS: 273 13:36:30 -1855.752421 0.0000 BFGS: 274 13:36:31 -1855.752407 0.0000 BFGS: 275 13:36:31 -1855.752603 0.0004 BFGS: 276 13:36:31 -1855.752413 0.0000 BFGS: 277 13:36:32 -1855.752408 0.0000 BFGS: 278 13:36:32 -1855.752410 0.0000 BFGS: 279 13:36:32 -1855.752421 0.0000 BFGS: 280 13:36:33 -1855.752422 0.0000 BFGS: 281 13:36:33 -1855.752402 0.0000 BFGS: 282 13:36:33 -1855.752418 0.0000 BFGS: 283 13:36:33 -1855.752418 0.0000 BFGS: 284 13:36:33 -1855.752407 0.0000 BFGS: 285 13:36:34 -1855.752419 0.0000 BFGS: 286 13:36:34 -1855.752412 0.0000 BFGS: 287 13:36:35 -1855.752421 0.0000 BFGS: 288 13:36:35 -1855.752604 0.0004 BFGS: 289 13:36:36 -1855.752421 0.0000 BFGS: 290 13:36:37 -1855.752411 0.0000 BFGS: 291 13:36:38 -1855.752427 0.0000 BFGS: 292 13:36:38 -1855.752423 0.0000 BFGS: 293 13:36:39 -1855.752418 0.0000 BFGS: 294 13:36:40 -1855.752424 0.0000 BFGS: 295 13:36:40 -1855.752422 0.0000 BFGS: 296 13:36:40 -1855.752417 0.0000 BFGS: 297 13:36:41 -1855.752423 0.0000 BFGS: 298 13:36:41 -1855.752421 0.0000 BFGS: 299 13:36:41 -1855.752424 0.0000 BFGS: 300 13:36:42 -1855.752417 0.0000 BFGS: 301 13:36:42 -1855.752432 0.0000 BFGS: 302 13:36:42 -1855.752425 0.0000 BFGS: 303 13:36:43 -1855.752427 0.0000 BFGS: 304 13:36:43 -1855.752423 0.0000 BFGS: 305 13:36:43 -1855.752605 0.0004 BFGS: 306 13:36:43 -1855.752411 0.0000 BFGS: 307 13:36:43 -1855.752406 0.0000 BFGS: 308 13:36:44 -1855.752429 0.0000 BFGS: 309 13:36:44 -1855.752428 0.0000 BFGS: 310 13:36:45 -1855.752424 0.0000 BFGS: 311 13:36:45 -1855.752428 0.0000 BFGS: 312 13:36:45 -1855.752422 0.0000 BFGS: 313 13:36:46 -1855.752426 0.0000 BFGS: 314 13:36:46 -1855.752420 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-1855.752421 0.0000 BFGS: 9833 14:03:50 -1855.752418 0.0000 BFGS: 9834 14:03:50 -1855.752422 0.0000 BFGS: 9835 14:03:51 -1855.752426 0.0000 BFGS: 9836 14:03:51 -1855.752421 0.0000 BFGS: 9837 14:03:51 -1855.752412 0.0000 BFGS: 9838 14:03:51 -1855.752421 0.0000 BFGS: 9839 14:03:51 -1855.752421 0.0000 BFGS: 9840 14:03:52 -1855.752425 0.0000 BFGS: 9841 14:03:52 -1855.752421 0.0000 BFGS: 9842 14:03:52 -1855.752420 0.0000 BFGS: 9843 14:03:52 -1855.752418 0.0000 BFGS: 9844 14:03:52 -1855.752417 0.0000 BFGS: 9845 14:03:52 -1855.752422 0.0000 BFGS: 9846 14:03:52 -1855.752427 0.0000 BFGS: 9847 14:03:52 -1855.752422 0.0000 BFGS: 9848 14:03:52 -1855.752416 0.0000 BFGS: 9849 14:03:52 -1855.752416 0.0000 BFGS: 9850 14:03:53 -1855.752419 0.0000 BFGS: 9851 14:03:53 -1855.752427 0.0000 BFGS: 9852 14:03:53 -1855.752420 0.0000 BFGS: 9853 14:03:53 -1855.752422 0.0000 BFGS: 9854 14:03:54 -1855.752418 0.0000 BFGS: 9855 14:03:54 -1855.752422 0.0000 BFGS: 9856 14:03:54 -1855.752422 0.0000 BFGS: 9857 14:03:54 -1855.752419 0.0000 BFGS: 9858 14:03:54 -1855.752420 0.0000 BFGS: 9859 14:03:55 -1855.752421 0.0000 BFGS: 9860 14:03:55 -1855.752421 0.0000 BFGS: 9861 14:03:55 -1855.752418 0.0000 BFGS: 9862 14:03:55 -1855.752421 0.0000 BFGS: 9863 14:03:56 -1855.752417 0.0000 BFGS: 9864 14:03:57 -1855.752424 0.0000 BFGS: 9865 14:03:57 -1855.752427 0.0000 BFGS: 9866 14:03:57 -1855.752420 0.0000 BFGS: 9867 14:03:57 -1855.752414 0.0000 BFGS: 9868 14:03:57 -1855.752419 0.0000 BFGS: 9869 14:03:58 -1855.752418 0.0000 BFGS: 9870 14:03:58 -1855.752427 0.0000 BFGS: 9871 14:03:59 -1855.752422 0.0000 BFGS: 9872 14:03:59 -1855.752421 0.0000 BFGS: 9873 14:04:00 -1855.752414 0.0000 BFGS: 9874 14:04:00 -1855.752420 0.0000 BFGS: 9875 14:04:01 -1855.752427 0.0000 BFGS: 9876 14:04:01 -1855.752417 0.0000 BFGS: 9877 14:04:02 -1855.752423 0.0000 BFGS: 9878 14:04:02 -1855.752422 0.0000 BFGS: 9879 14:04:02 -1855.752415 0.0000 BFGS: 9880 14:04:02 -1855.752419 0.0000 BFGS: 9881 14:04:02 -1855.752426 0.0000 BFGS: 9882 14:04:02 -1855.752421 0.0000 BFGS: 9883 14:04:02 -1855.752421 0.0000 BFGS: 9884 14:04:03 -1855.752417 0.0000 BFGS: 9885 14:04:03 -1855.752424 0.0000 BFGS: 9886 14:04:03 -1855.752419 0.0000 BFGS: 9887 14:04:03 -1855.752422 0.0000 BFGS: 9888 14:04:03 -1855.752418 0.0000 BFGS: 9889 14:04:04 -1855.752422 0.0000 BFGS: 9890 14:04:04 -1855.752427 0.0000 BFGS: 9891 14:04:04 -1855.752418 0.0000 BFGS: 9892 14:04:04 -1855.752415 0.0000 BFGS: 9893 14:04:04 -1855.752419 0.0000 BFGS: 9894 14:04:05 -1855.752421 0.0000 BFGS: 9895 14:04:05 -1855.752426 0.0000 BFGS: 9896 14:04:05 -1855.752418 0.0000 BFGS: 9897 14:04:05 -1855.752418 0.0000 BFGS: 9898 14:04:05 -1855.752419 0.0000 BFGS: 9899 14:04:06 -1855.752422 0.0000 BFGS: 9900 14:04:06 -1855.752425 0.0000 BFGS: 9901 14:04:06 -1855.752422 0.0000 BFGS: 9902 14:04:06 -1855.752417 0.0000 BFGS: 9903 14:04:06 -1855.752416 0.0000 BFGS: 9904 14:04:06 -1855.752421 0.0000 BFGS: 9905 14:04:07 -1855.752428 0.0000 BFGS: 9906 14:04:07 -1855.752418 0.0000 BFGS: 9907 14:04:07 -1855.752420 0.0000 BFGS: 9908 14:04:07 -1855.752422 0.0000 BFGS: 9909 14:04:07 -1855.752412 0.0000 BFGS: 9910 14:04:07 -1855.752423 0.0000 BFGS: 9911 14:04:08 -1855.752427 0.0000 BFGS: 9912 14:04:08 -1855.752598 0.0004 BFGS: 9913 14:04:08 -1855.752419 0.0000 BFGS: 9914 14:04:08 -1855.752422 0.0000 BFGS: 9915 14:04:08 -1855.752421 0.0000 BFGS: 9916 14:04:08 -1855.752422 0.0000 BFGS: 9917 14:04:08 -1855.752416 0.0000 BFGS: 9918 14:04:09 -1855.752423 0.0000 BFGS: 9919 14:04:09 -1855.752420 0.0000 BFGS: 9920 14:04:09 -1855.752421 0.0000 BFGS: 9921 14:04:09 -1855.752420 0.0000 BFGS: 9922 14:04:09 -1855.752421 0.0000 BFGS: 9923 14:04:09 -1855.752426 0.0000 BFGS: 9924 14:04:10 -1855.752419 0.0000 BFGS: 9925 14:04:10 -1855.752414 0.0000 BFGS: 9926 14:04:10 -1855.752422 0.0000 BFGS: 9927 14:04:10 -1855.752418 0.0000 BFGS: 9928 14:04:10 -1855.752427 0.0000 BFGS: 9929 14:04:10 -1855.752422 0.0000 BFGS: 9930 14:04:10 -1855.752418 0.0000 BFGS: 9931 14:04:11 -1855.752418 0.0000 BFGS: 9932 14:04:11 -1855.752422 0.0000 BFGS: 9933 14:04:11 -1855.752417 0.0000 BFGS: 9934 14:04:11 -1855.752426 0.0000 BFGS: 9935 14:04:11 -1855.752421 0.0000 BFGS: 9936 14:04:11 -1855.752420 0.0000 BFGS: 9937 14:04:12 -1855.752423 0.0000 BFGS: 9938 14:04:12 -1855.752413 0.0000 BFGS: 9939 14:04:12 -1855.752426 0.0000 BFGS: 9940 14:04:12 -1855.752421 0.0000 BFGS: 9941 14:04:12 -1855.752600 0.0004 BFGS: 9942 14:04:12 -1855.752420 0.0000 BFGS: 9943 14:04:13 -1855.752421 0.0000 BFGS: 9944 14:04:13 -1855.752419 0.0000 BFGS: 9945 14:04:13 -1855.752600 0.0004 BFGS: 9946 14:04:13 -1855.752420 0.0000 BFGS: 9947 14:04:13 -1855.752419 0.0000 BFGS: 9948 14:04:13 -1855.752420 0.0000 BFGS: 9949 14:04:13 -1855.752421 0.0000 BFGS: 9950 14:04:14 -1855.752426 0.0000 BFGS: 9951 14:04:14 -1855.752421 0.0000 BFGS: 9952 14:04:14 -1855.752419 0.0000 BFGS: 9953 14:04:14 -1855.752413 0.0000 BFGS: 9954 14:04:14 -1855.752422 0.0000 BFGS: 9955 14:04:14 -1855.752424 0.0000 BFGS: 9956 14:04:14 -1855.752420 0.0000 BFGS: 9957 14:04:15 -1855.752423 0.0000 BFGS: 9958 14:04:15 -1855.752421 0.0000 BFGS: 9959 14:04:15 -1855.752410 0.0000 BFGS: 9960 14:04:15 -1855.752428 0.0000 BFGS: 9961 14:04:15 -1855.752421 0.0000 BFGS: 9962 14:04:15 -1855.752417 0.0000 BFGS: 9963 14:04:16 -1855.752423 0.0000 BFGS: 9964 14:04:16 -1855.752422 0.0000 BFGS: 9965 14:04:16 -1855.752416 0.0000 BFGS: 9966 14:04:16 -1855.752421 0.0000 BFGS: 9967 14:04:16 -1855.752422 0.0000 BFGS: 9968 14:04:16 -1855.752418 0.0000 BFGS: 9969 14:04:16 -1855.752421 0.0000 BFGS: 9970 14:04:17 -1855.752427 0.0000 BFGS: 9971 14:04:17 -1855.752415 0.0000 BFGS: 9972 14:04:17 -1855.752418 0.0000 BFGS: 9973 14:04:17 -1855.752420 0.0000 BFGS: 9974 14:04:17 -1855.752422 0.0000 BFGS: 9975 14:04:17 -1855.752423 0.0000 BFGS: 9976 14:04:17 -1855.752417 0.0000 BFGS: 9977 14:04:18 -1855.752418 0.0000 BFGS: 9978 14:04:18 -1855.752421 0.0000 BFGS: 9979 14:04:18 -1855.752602 0.0004 BFGS: 9980 14:04:18 -1855.752420 0.0000 BFGS: 9981 14:04:18 -1855.752421 0.0000 BFGS: 9982 14:04:19 -1855.752417 0.0000 BFGS: 9983 14:04:19 -1855.752427 0.0000 BFGS: 9984 14:04:19 -1855.752420 0.0000 BFGS: 9985 14:04:20 -1855.752422 0.0000 BFGS: 9986 14:04:20 -1855.752417 0.0000 BFGS: 9987 14:04:20 -1855.752418 0.0000 BFGS: 9988 14:04:20 -1855.752419 0.0000 BFGS: 9989 14:04:20 -1855.752427 0.0000 BFGS: 9990 14:04:20 -1855.752420 0.0000 BFGS: 9991 14:04:21 -1855.752421 0.0000 BFGS: 9992 14:04:21 -1855.752416 0.0000 BFGS: 9993 14:04:21 -1855.752418 0.0000 BFGS: 9994 14:04:21 -1855.752421 0.0000 BFGS: 9995 14:04:21 -1855.752424 0.0000 BFGS: 9996 14:04:21 -1855.752420 0.0000 BFGS: 9997 14:04:22 -1855.752423 0.0000 BFGS: 9998 14:04:22 -1855.752418 0.0000 BFGS: 9999 14:04:22 -1855.752420 0.0000 BFGS: 10000 14:04:22 -1855.752422 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.888259230236185e-06 eV/Angstrom Maximum stress component: 2.4637778191883258e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.03748187e-01 2.19783893e-35 3.49389117e-34] [8.96251813e-01 0.00000000e+00 1.91518044e-34] [6.03748187e-01 5.00000000e-01 2.87937100e-34] [3.96251813e-01 5.00000000e-01 1.02641493e-34] [2.98369366e-01 0.00000000e+00 0.00000000e+00] [7.01630634e-01 0.00000000e+00 0.00000000e+00] [7.98369366e-01 5.00000000e-01 0.00000000e+00] [2.01630634e-01 5.00000000e-01 0.00000000e+00] [1.74337224e-16 1.99712259e-01 5.00000000e-01] [1.74337224e-16 8.00287741e-01 5.00000000e-01] [5.00000000e-01 6.99712259e-01 5.00000000e-01] [5.00000000e-01 3.00287741e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.51339738e-01] [7.50000000e-01 7.50000000e-01 5.51339738e-01] [7.50000000e-01 2.50000000e-01 4.48660262e-01] [2.50000000e-01 7.50000000e-01 4.48660262e-01] [7.03792587e-01 8.77264122e-01 3.32382774e-01] [2.96207413e-01 1.22735878e-01 3.32382774e-01] [2.96207413e-01 8.77264122e-01 6.67617226e-01] [7.03792587e-01 1.22735878e-01 6.67617226e-01] [2.03792587e-01 3.77264122e-01 3.32382774e-01] [7.96207413e-01 6.22735878e-01 3.32382774e-01] [7.96207413e-01 3.77264122e-01 6.67617226e-01] [2.03792587e-01 6.22735878e-01 6.67617226e-01] [6.83128507e-01 8.51634616e-01 8.32753403e-01] [3.16871493e-01 1.48365384e-01 8.32753403e-01] [3.16871493e-01 8.51634616e-01 1.67246597e-01] [6.83128507e-01 1.48365384e-01 1.67246597e-01] [1.83128507e-01 3.51634616e-01 8.32753403e-01] [8.16871493e-01 6.48365384e-01 8.32753403e-01] [8.16871493e-01 3.51634616e-01 1.67246597e-01] [1.83128507e-01 6.48365384e-01 1.67246597e-01] [6.22954940e-01 7.60180139e-01 4.76056794e-01] [3.77045060e-01 2.39819861e-01 4.76056794e-01] [3.77045060e-01 7.60180139e-01 5.23943206e-01] [6.22954940e-01 2.39819861e-01 5.23943206e-01] [1.22954940e-01 2.60180139e-01 4.76056794e-01] [8.77045060e-01 7.39819861e-01 4.76056794e-01] [8.77045060e-01 2.60180139e-01 5.23943206e-01] [1.22954940e-01 7.39819861e-01 5.23943206e-01] [5.85982903e-01 6.48290908e-01 1.46572197e-01] [4.14017097e-01 3.51709092e-01 1.46572197e-01] [4.14017097e-01 6.48290908e-01 8.53427803e-01] [5.85982903e-01 3.51709092e-01 8.53427803e-01] [8.59829033e-02 1.48290908e-01 1.46572197e-01] [9.14017097e-01 8.51709092e-01 1.46572197e-01] [9.14017097e-01 1.48290908e-01 8.53427803e-01] [8.59829033e-02 8.51709092e-01 8.53427803e-01] [6.03305106e-01 6.17823701e-01 6.45739058e-01] [3.96694894e-01 3.82176299e-01 6.45739058e-01] [3.96694894e-01 6.17823701e-01 3.54260942e-01] [6.03305106e-01 3.82176299e-01 3.54260942e-01] [1.03305106e-01 1.17823701e-01 6.45739058e-01] [8.96694894e-01 8.82176299e-01 6.45739058e-01] [8.96694894e-01 1.17823701e-01 3.54260942e-01] [1.03305106e-01 8.82176299e-01 3.54260942e-01] [2.01328832e-01 9.96805698e-02 9.84502980e-01] [7.98671168e-01 9.00319430e-01 9.84502980e-01] [7.98671168e-01 9.96805698e-02 1.54970195e-02] [2.01328832e-01 9.00319430e-01 1.54970195e-02] [7.01328832e-01 5.99680570e-01 9.84502980e-01] [2.98671168e-01 4.00319430e-01 9.84502980e-01] [2.98671168e-01 5.99680570e-01 1.54970195e-02] [7.01328832e-01 4.00319430e-01 1.54970195e-02] [6.87752056e-01 8.10799840e-01 5.49717355e-01] [3.12247944e-01 1.89200160e-01 5.49717355e-01] [3.12247944e-01 8.10799840e-01 4.50282645e-01] [6.87752056e-01 1.89200160e-01 4.50282645e-01] [1.87752056e-01 3.10799840e-01 5.49717355e-01] [8.12247944e-01 6.89200160e-01 5.49717355e-01] [8.12247944e-01 3.10799840e-01 4.50282645e-01] [1.87752056e-01 6.89200160e-01 4.50282645e-01] [5.76649044e-01 6.83424003e-01 4.36881991e-01] [4.23350956e-01 3.16575997e-01 4.36881991e-01] [4.23350956e-01 6.83424003e-01 5.63118009e-01] [5.76649044e-01 3.16575997e-01 5.63118009e-01] [7.66490441e-02 1.83424003e-01 4.36881991e-01] [9.23350956e-01 8.16575997e-01 4.36881991e-01] [9.23350956e-01 1.83424003e-01 5.63118009e-01] [7.66490441e-02 8.16575997e-01 5.63118009e-01] [1.21832284e-01 9.10770534e-02 9.38524007e-01] [8.78167716e-01 9.08922947e-01 9.38524007e-01] [8.78167716e-01 9.10770534e-02 6.14759932e-02] [1.21832284e-01 9.08922947e-01 6.14759932e-02] [6.21832284e-01 5.91077053e-01 9.38524007e-01] [3.78167716e-01 4.08922947e-01 9.38524007e-01] [3.78167716e-01 5.91077053e-01 6.14759932e-02] [6.21832284e-01 4.08922947e-01 6.14759932e-02] [2.80601261e-01 9.18972637e-02 4.20858640e-02] [7.19398739e-01 9.08102736e-01 4.20858640e-02] [7.19398739e-01 9.18972637e-02 9.57914136e-01] [2.80601261e-01 9.08102736e-01 9.57914136e-01] [7.80601261e-01 5.91897264e-01 4.20858640e-02] [2.19398739e-01 4.08102736e-01 4.20858640e-02] [2.19398739e-01 5.91897264e-01 9.57914136e-01] [7.80601261e-01 4.08102736e-01 9.57914136e-01]] cellpar = Cell([20.033830295622582, 16.82044769344776, 5.0882640891570645]) forces = [[ 3.31833774e-07 0.00000000e+00 -8.02786523e-30] [-3.31833774e-07 0.00000000e+00 0.00000000e+00] [ 3.31833774e-07 0.00000000e+00 -8.02786523e-30] [-3.31833774e-07 0.00000000e+00 -4.01393262e-30] [-1.61988269e-07 0.00000000e+00 0.00000000e+00] [ 1.61988269e-07 0.00000000e+00 -4.01393262e-30] [-1.61988269e-07 0.00000000e+00 0.00000000e+00] [ 1.61988269e-07 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 -8.52401315e-07 0.00000000e+00] [ 0.00000000e+00 8.52401315e-07 0.00000000e+00] [ 0.00000000e+00 -8.52401315e-07 0.00000000e+00] [ 0.00000000e+00 8.52401315e-07 0.00000000e+00] [-6.32156220e-29 0.00000000e+00 2.19816750e-08] [-6.32156220e-29 1.32689936e-29 2.19816750e-08] [-3.55587874e-29 0.00000000e+00 -2.19816750e-08] [-6.32156220e-29 6.63449680e-30 -2.19816750e-08] [-8.84125404e-08 1.71550193e-06 -1.81823402e-08] [ 8.84125404e-08 -1.71550193e-06 -1.81823402e-08] [ 8.84125404e-08 1.71550193e-06 1.81823402e-08] [-8.84125404e-08 -1.71550193e-06 1.81823402e-08] [-8.84125404e-08 1.71550193e-06 -1.81823402e-08] [ 8.84125404e-08 -1.71550193e-06 -1.81823402e-08] [ 8.84125404e-08 1.71550193e-06 1.81823402e-08] [-8.84125404e-08 -1.71550193e-06 1.81823402e-08] [-1.31271017e-07 1.38682399e-06 -1.20013661e-07] [ 1.31271017e-07 -1.38682399e-06 -1.20013661e-07] [ 1.31271017e-07 1.38682399e-06 1.20013661e-07] [-1.31271017e-07 -1.38682399e-06 1.20013661e-07] [-1.31271017e-07 1.38682399e-06 -1.20013661e-07] [ 1.31271017e-07 -1.38682399e-06 -1.20013661e-07] [ 1.31271017e-07 1.38682399e-06 1.20013661e-07] [-1.31271017e-07 -1.38682399e-06 1.20013661e-07] [-1.13410525e-07 2.12740288e-07 4.90944108e-10] [ 1.13410525e-07 -2.12740288e-07 4.90944108e-10] [ 1.13410525e-07 2.12740288e-07 -4.90944108e-10] [-1.13410525e-07 -2.12740288e-07 -4.90944108e-10] [-1.13410525e-07 2.12740288e-07 4.90944108e-10] [ 1.13410525e-07 -2.12740288e-07 4.90944108e-10] [ 1.13410525e-07 2.12740288e-07 -4.90944108e-10] [-1.13410525e-07 -2.12740288e-07 -4.90944108e-10] [ 3.29105602e-09 -1.46892375e-06 7.16701645e-08] [-3.29105602e-09 1.46892375e-06 7.16701645e-08] [-3.29105602e-09 -1.46892375e-06 -7.16701645e-08] [ 3.29105602e-09 1.46892375e-06 -7.16701645e-08] [ 3.29105602e-09 -1.46892375e-06 7.16701645e-08] [-3.29105602e-09 1.46892375e-06 7.16701645e-08] [-3.29105602e-09 -1.46892375e-06 -7.16701645e-08] [ 3.29105602e-09 1.46892375e-06 -7.16701645e-08] [-9.74262161e-08 -1.62968071e-06 8.54275556e-08] [ 9.74262161e-08 1.62968071e-06 8.54275556e-08] [ 9.74262161e-08 -1.62968071e-06 -8.54275556e-08] [-9.74262161e-08 1.62968071e-06 -8.54275556e-08] [-9.74262161e-08 -1.62968071e-06 8.54275556e-08] [ 9.74262161e-08 1.62968071e-06 8.54275556e-08] [ 9.74262161e-08 -1.62968071e-06 -8.54275556e-08] [-9.74262161e-08 1.62968071e-06 -8.54275556e-08] [-1.08293865e-07 -1.80698228e-06 -6.39840681e-08] [ 1.08293865e-07 1.80698228e-06 -6.39840681e-08] [ 1.08293865e-07 -1.80698228e-06 6.39840681e-08] [-1.08293865e-07 1.80698228e-06 6.39840681e-08] [-1.08293865e-07 -1.80698228e-06 -6.39840681e-08] [ 1.08293865e-07 1.80698228e-06 -6.39840681e-08] [ 1.08293865e-07 -1.80698228e-06 6.39840681e-08] [-1.08293865e-07 1.80698228e-06 6.39840681e-08] [ 3.83386545e-07 -1.77984678e-06 -1.09025388e-07] [-3.83386545e-07 1.77984678e-06 -1.09025388e-07] [-3.83386545e-07 -1.77984678e-06 1.09025388e-07] [ 3.83386545e-07 1.77984678e-06 1.09025388e-07] [ 3.83386545e-07 -1.77984678e-06 -1.09025388e-07] [-3.83386545e-07 1.77984678e-06 -1.09025388e-07] [-3.83386545e-07 -1.77984678e-06 1.09025388e-07] [ 3.83386545e-07 1.77984678e-06 1.09025388e-07] [-4.84399365e-08 1.80968910e-06 -9.32124181e-09] [ 4.84399365e-08 -1.80968910e-06 -9.32124181e-09] [ 4.84399365e-08 1.80968910e-06 9.32124181e-09] [-4.84399365e-08 -1.80968910e-06 9.32124181e-09] [-4.84399365e-08 1.80968910e-06 -9.32124181e-09] [ 4.84399365e-08 -1.80968910e-06 -9.32124181e-09] [ 4.84399365e-08 1.80968910e-06 9.32124181e-09] [-4.84399365e-08 -1.80968910e-06 9.32124181e-09] [ 8.40575932e-09 2.88825923e-06 1.13495410e-07] [-8.40575932e-09 -2.88825923e-06 1.13495410e-07] [-8.40575932e-09 2.88825923e-06 -1.13495410e-07] [ 8.40575932e-09 -2.88825923e-06 -1.13495410e-07] [ 8.40575932e-09 2.88825923e-06 1.13495410e-07] [-8.40575932e-09 -2.88825923e-06 1.13495410e-07] [-8.40575932e-09 2.88825923e-06 -1.13495410e-07] [ 8.40575932e-09 -2.88825923e-06 -1.13495410e-07] [-2.41605130e-07 2.88011361e-06 -6.20226535e-08] [ 2.41605130e-07 -2.88011361e-06 -6.20226535e-08] [ 2.41605130e-07 2.88011361e-06 6.20226535e-08] [-2.41605130e-07 -2.88011361e-06 6.20226535e-08] [-2.41605130e-07 2.88011361e-06 -6.20226535e-08] [ 2.41605130e-07 -2.88011361e-06 -6.20226535e-08] [ 2.41605130e-07 2.88011361e-06 6.20226535e-08] [-2.41605130e-07 -2.88011361e-06 6.20226535e-08]] stress = [-1.46507437e-10 -2.46377782e-08 -1.91460382e-08 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -19.33075439503121 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0