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 21:50:43 -1851.131198 2.6424 BFGS: 1 21:50:43 -1853.903248 1.0168 BFGS: 2 21:50:44 -1854.445593 0.7255 BFGS: 3 21:50:44 -1855.053547 0.5513 BFGS: 4 21:50:44 -1855.240275 0.3120 BFGS: 5 21:50:44 -1855.296237 0.2198 BFGS: 6 21:50:44 -1855.335529 0.2129 BFGS: 7 21:50:44 -1855.366234 0.1690 BFGS: 8 21:50:45 -1855.380653 0.1012 BFGS: 9 21:50:45 -1855.389331 0.1027 BFGS: 10 21:50:45 -1855.400277 0.1169 BFGS: 11 21:50:45 -1855.406130 0.1086 BFGS: 12 21:50:45 -1855.413238 0.1054 BFGS: 13 21:50:46 -1855.418334 0.0980 BFGS: 14 21:50:46 -1855.423345 0.0816 BFGS: 15 21:50:46 -1855.428748 0.0942 BFGS: 16 21:50:46 -1855.433941 0.0750 BFGS: 17 21:50:46 -1855.438244 0.0611 BFGS: 18 21:50:47 -1855.441427 0.0522 BFGS: 19 21:50:47 -1855.442959 0.0650 BFGS: 20 21:50:47 -1855.445560 0.0510 BFGS: 21 21:50:47 -1855.447710 0.0560 BFGS: 22 21:50:47 -1855.450638 0.0588 BFGS: 23 21:50:48 -1855.452820 0.0529 BFGS: 24 21:50:48 -1855.452749 0.0574 BFGS: 25 21:50:48 -1855.454663 0.0394 BFGS: 26 21:50:49 -1855.456073 0.0369 BFGS: 27 21:50:49 -1855.457035 0.0328 BFGS: 28 21:50:50 -1855.457654 0.0333 BFGS: 29 21:50:50 -1855.458080 0.0295 BFGS: 30 21:50:51 -1855.458601 0.0230 BFGS: 31 21:50:51 -1855.459235 0.0237 BFGS: 32 21:50:52 -1855.459087 0.0322 BFGS: 33 21:50:52 -1855.459032 0.0370 BFGS: 34 21:50:53 -1855.459959 0.0321 BFGS: 35 21:50:53 -1855.460456 0.0223 BFGS: 36 21:50:53 -1855.460791 0.0211 BFGS: 37 21:50:53 -1855.459885 0.0202 BFGS: 38 21:50:54 -1855.460080 0.0193 BFGS: 39 21:50:54 -1855.460213 0.0184 BFGS: 40 21:50:54 -1855.460498 0.0184 BFGS: 41 21:50:55 -1855.462080 0.0210 BFGS: 42 21:50:55 -1855.462604 0.0290 BFGS: 43 21:50:56 -1855.461795 0.0314 BFGS: 44 21:50:56 -1855.462647 0.0311 BFGS: 45 21:50:56 -1855.464236 0.0371 BFGS: 46 21:50:56 -1855.465173 0.0376 BFGS: 47 21:50:57 -1855.465062 0.0326 BFGS: 48 21:50:57 -1855.465691 0.0236 BFGS: 49 21:50:57 -1855.465355 0.0261 BFGS: 50 21:50:58 -1855.468767 0.0304 BFGS: 51 21:50:58 -1855.469459 0.0272 BFGS: 52 21:50:58 -1855.470034 0.0270 BFGS: 53 21:50:59 -1855.470351 0.0277 BFGS: 54 21:50:59 -1855.470571 0.0280 BFGS: 55 21:50:59 -1855.470800 0.0281 BFGS: 56 21:50:59 -1855.470959 0.0282 BFGS: 57 21:51:00 -1855.471090 0.0283 BFGS: 58 21:51:00 -1855.470979 0.0284 BFGS: 59 21:51:00 -1855.469966 0.0286 BFGS: 60 21:51:01 -1855.470245 0.0284 BFGS: 61 21:51:01 -1855.469678 0.0272 BFGS: 62 21:51:01 -1855.468845 0.0259 BFGS: 63 21:51:01 -1855.469078 0.0243 BFGS: 64 21:51:02 -1855.469240 0.0221 BFGS: 65 21:51:02 -1855.469447 0.0191 BFGS: 66 21:51:02 -1855.469650 0.0153 BFGS: 67 21:51:02 -1855.470099 0.0149 BFGS: 68 21:51:03 -1855.469294 0.0149 BFGS: 69 21:51:03 -1855.469430 0.0183 BFGS: 70 21:51:04 -1855.469538 0.0184 BFGS: 71 21:51:04 -1855.468211 0.0180 BFGS: 72 21:51:05 -1855.468313 0.0176 BFGS: 73 21:51:05 -1855.467347 0.0169 BFGS: 74 21:51:06 -1855.468987 0.0251 BFGS: 75 21:51:06 -1855.468267 0.0372 BFGS: 76 21:51:06 -1855.463263 0.0469 BFGS: 77 21:51:07 -1855.464467 0.0505 BFGS: 78 21:51:07 -1855.463631 0.0550 BFGS: 79 21:51:08 -1855.461706 0.0562 BFGS: 80 21:51:08 -1855.463857 0.0544 BFGS: 81 21:51:08 -1855.466152 0.0515 BFGS: 82 21:51:09 -1855.469279 0.0577 BFGS: 83 21:51:09 -1855.470854 0.0538 BFGS: 84 21:51:09 -1855.473172 0.0701 BFGS: 85 21:51:09 -1855.476245 0.0540 BFGS: 86 21:51:10 -1855.477477 0.0373 BFGS: 87 21:51:10 -1855.478380 0.0319 BFGS: 88 21:51:10 -1855.479475 0.0454 BFGS: 89 21:51:11 -1855.483947 0.0657 BFGS: 90 21:51:11 -1855.492932 0.0897 BFGS: 91 21:51:11 -1855.501399 0.1039 BFGS: 92 21:51:12 -1855.509481 0.1115 BFGS: 93 21:51:13 -1855.519325 0.1037 BFGS: 94 21:51:13 -1855.527196 0.0943 BFGS: 95 21:51:14 -1855.536172 0.0679 BFGS: 96 21:51:14 -1855.539004 0.0378 BFGS: 97 21:51:14 -1855.541798 0.0326 BFGS: 98 21:51:15 -1855.542525 0.0376 BFGS: 99 21:51:15 -1855.543217 0.0386 BFGS: 100 21:51:15 -1855.545304 0.0410 BFGS: 101 21:51:16 -1855.547368 0.0416 BFGS: 102 21:51:16 -1855.550387 0.0419 BFGS: 103 21:51:17 -1855.552083 0.0414 BFGS: 104 21:51:17 -1855.558131 0.0416 BFGS: 105 21:51:17 -1855.561442 0.0412 BFGS: 106 21:51:18 -1855.564006 0.0471 BFGS: 107 21:51:18 -1855.569746 0.0561 BFGS: 108 21:51:19 -1855.571987 0.0615 BFGS: 109 21:51:19 -1855.574741 0.0681 BFGS: 110 21:51:20 -1855.578908 0.0716 BFGS: 111 21:51:20 -1855.582807 0.0761 BFGS: 112 21:51:21 -1855.588199 0.0784 BFGS: 113 21:51:21 -1855.594326 0.0810 BFGS: 114 21:51:21 -1855.599417 0.0833 BFGS: 115 21:51:22 -1855.602963 0.0847 BFGS: 116 21:51:23 -1855.606885 0.0866 BFGS: 117 21:51:23 -1855.612135 0.0872 BFGS: 118 21:51:23 -1855.616185 0.0888 BFGS: 119 21:51:23 -1855.622400 0.0881 BFGS: 120 21:51:24 -1855.626706 0.0901 BFGS: 121 21:51:24 -1855.630649 0.0881 BFGS: 122 21:51:25 -1855.634947 0.0900 BFGS: 123 21:51:25 -1855.642596 0.0880 BFGS: 124 21:51:26 -1855.648051 0.0881 BFGS: 125 21:51:26 -1855.653348 0.0864 BFGS: 126 21:51:26 -1855.657465 0.0860 BFGS: 127 21:51:26 -1855.661390 0.0841 BFGS: 128 21:51:26 -1855.666754 0.0830 BFGS: 129 21:51:26 -1855.670698 0.0808 BFGS: 130 21:51:27 -1855.675674 0.0792 BFGS: 131 21:51:27 -1855.679558 0.0763 BFGS: 132 21:51:27 -1855.684236 0.0746 BFGS: 133 21:51:28 -1855.690234 0.0713 BFGS: 134 21:51:28 -1855.694621 0.0696 BFGS: 135 21:51:28 -1855.697823 0.0657 BFGS: 136 21:51:28 -1855.701941 0.0637 BFGS: 137 21:51:29 -1855.705769 0.0594 BFGS: 138 21:51:29 -1855.710481 0.0572 BFGS: 139 21:51:29 -1855.714314 0.0529 BFGS: 140 21:51:30 -1855.719091 0.0504 BFGS: 141 21:51:30 -1855.722322 0.0456 BFGS: 142 21:51:31 -1855.725468 0.0431 BFGS: 143 21:51:31 -1855.728461 0.0381 BFGS: 144 21:51:31 -1855.731155 0.0350 BFGS: 145 21:51:31 -1855.737598 0.0300 BFGS: 146 21:51:31 -1855.743478 0.0265 BFGS: 147 21:51:32 -1855.744398 0.0217 BFGS: 148 21:51:32 -1855.744115 0.0178 BFGS: 149 21:51:32 -1855.745000 0.0128 BFGS: 150 21:51:32 -1855.748966 0.0080 BFGS: 151 21:51:32 -1855.751686 0.0035 BFGS: 152 21:51:33 -1855.752295 0.0022 BFGS: 153 21:51:33 -1855.752321 0.0025 BFGS: 154 21:51:33 -1855.752316 0.0025 BFGS: 155 21:51:33 -1855.752356 0.0024 BFGS: 156 21:51:34 -1855.752543 0.0025 BFGS: 157 21:51:34 -1855.752332 0.0025 BFGS: 158 21:51:34 -1855.751241 0.0025 BFGS: 159 21:51:35 -1855.747968 0.0052 BFGS: 160 21:51:35 -1855.750531 0.0025 BFGS: 161 21:51:35 -1855.750538 0.0025 BFGS: 162 21:51:35 -1855.749183 0.0023 BFGS: 163 21:51:35 -1855.748098 0.0028 BFGS: 164 21:51:36 -1855.748105 0.0025 BFGS: 165 21:51:36 -1855.749528 0.0019 BFGS: 166 21:51:37 -1855.751287 0.0010 BFGS: 167 21:51:37 -1855.751293 0.0006 BFGS: 168 21:51:37 -1855.752594 0.0005 BFGS: 169 21:51:38 -1855.752412 0.0010 BFGS: 170 21:51:38 -1855.752414 0.0001 BFGS: 171 21:51:38 -1855.752425 0.0000 BFGS: 172 21:51:38 -1855.752403 0.0000 BFGS: 173 21:51:39 -1855.752429 0.0000 BFGS: 174 21:51:39 -1855.752396 0.0000 BFGS: 175 21:51:39 -1855.752404 0.0000 BFGS: 176 21:51:40 -1855.752422 0.0000 BFGS: 177 21:51:40 -1855.752411 0.0000 BFGS: 178 21:51:40 -1855.752418 0.0000 BFGS: 179 21:51:40 -1855.752413 0.0000 BFGS: 180 21:51:40 -1855.752420 0.0000 BFGS: 181 21:51:41 -1855.752411 0.0000 BFGS: 182 21:51:41 -1855.752409 0.0000 BFGS: 183 21:51:42 -1855.752415 0.0000 BFGS: 184 21:51:42 -1855.752416 0.0000 BFGS: 185 21:51:42 -1855.752422 0.0000 BFGS: 186 21:51:43 -1855.752417 0.0000 BFGS: 187 21:51:44 -1855.752400 0.0000 BFGS: 188 21:51:44 -1855.752414 0.0000 BFGS: 189 21:51:45 -1855.752420 0.0000 BFGS: 190 21:51:46 -1855.752413 0.0000 BFGS: 191 21:51:46 -1855.752408 0.0000 BFGS: 192 21:51:47 -1855.752408 0.0000 BFGS: 193 21:51:47 -1855.752414 0.0000 BFGS: 194 21:51:47 -1855.752420 0.0000 BFGS: 195 21:51:48 -1855.752412 0.0000 BFGS: 196 21:51:49 -1855.752415 0.0000 BFGS: 197 21:51:49 -1855.752416 0.0000 BFGS: 198 21:51:49 -1855.752419 0.0000 BFGS: 199 21:51:50 -1855.752408 0.0000 BFGS: 200 21:51:50 -1855.752409 0.0000 BFGS: 201 21:51:50 -1855.752423 0.0000 BFGS: 202 21:51:51 -1855.752412 0.0000 BFGS: 203 21:51:52 -1855.752410 0.0000 BFGS: 204 21:51:52 -1855.752415 0.0000 BFGS: 205 21:51:52 -1855.752421 0.0000 BFGS: 206 21:51:53 -1855.752419 0.0000 BFGS: 207 21:51:53 -1855.752397 0.0000 BFGS: 208 21:51:54 -1855.752408 0.0000 BFGS: 209 21:51:54 -1855.752429 0.0000 BFGS: 210 21:51:54 -1855.752419 0.0000 BFGS: 211 21:51:55 -1855.752404 0.0000 BFGS: 212 21:51:55 -1855.752408 0.0000 BFGS: 213 21:51:55 -1855.752417 0.0000 BFGS: 214 21:51:55 -1855.752419 0.0000 BFGS: 215 21:51:56 -1855.752410 0.0000 BFGS: 216 21:51:56 -1855.752417 0.0000 BFGS: 217 21:51:56 -1855.752416 0.0000 BFGS: 218 21:51:57 -1855.752413 0.0000 BFGS: 219 21:51:57 -1855.752413 0.0000 BFGS: 220 21:51:58 -1855.752424 0.0000 BFGS: 221 21:51:58 -1855.752417 0.0000 BFGS: 222 21:51:58 -1855.752411 0.0000 BFGS: 223 21:51:58 -1855.752410 0.0000 BFGS: 224 21:51:58 -1855.752417 0.0000 BFGS: 225 21:51:59 -1855.752417 0.0000 BFGS: 226 21:51:59 -1855.752410 0.0000 BFGS: 227 21:51:59 -1855.752412 0.0000 BFGS: 228 21:52:00 -1855.752414 0.0000 BFGS: 229 21:52:00 -1855.752415 0.0000 BFGS: 230 21:52:00 -1855.752417 0.0000 BFGS: 231 21:52:01 -1855.752416 0.0000 BFGS: 232 21:52:01 -1855.752418 0.0000 BFGS: 233 21:52:02 -1855.752413 0.0000 BFGS: 234 21:52:02 -1855.752419 0.0000 BFGS: 235 21:52:03 -1855.752414 0.0000 BFGS: 236 21:52:03 -1855.752413 0.0000 BFGS: 237 21:52:04 -1855.752418 0.0000 BFGS: 238 21:52:04 -1855.752411 0.0000 BFGS: 239 21:52:05 -1855.752413 0.0000 BFGS: 240 21:52:05 -1855.752406 0.0000 BFGS: 241 21:52:06 -1855.752417 0.0000 BFGS: 242 21:52:07 -1855.752414 0.0000 BFGS: 243 21:52:07 -1855.752417 0.0000 BFGS: 244 21:52:07 -1855.752411 0.0000 BFGS: 245 21:52:08 -1855.752412 0.0000 BFGS: 246 21:52:09 -1855.752418 0.0000 BFGS: 247 21:52:09 -1855.752413 0.0000 BFGS: 248 21:52:09 -1855.752406 0.0000 BFGS: 249 21:52:10 -1855.752417 0.0000 BFGS: 250 21:52:11 -1855.752419 0.0000 BFGS: 251 21:52:11 -1855.752411 0.0000 BFGS: 252 21:52:12 -1855.752423 0.0000 BFGS: 253 21:52:12 -1855.752405 0.0000 BFGS: 254 21:52:12 -1855.752414 0.0000 BFGS: 255 21:52:12 -1855.752417 0.0000 BFGS: 256 21:52:12 -1855.752412 0.0000 BFGS: 257 21:52:13 -1855.752418 0.0000 BFGS: 258 21:52:13 -1855.752411 0.0000 BFGS: 259 21:52:14 -1855.752413 0.0000 BFGS: 260 21:52:14 -1855.752417 0.0000 BFGS: 261 21:52:14 -1855.752406 0.0000 BFGS: 262 21:52:15 -1855.752410 0.0000 BFGS: 263 21:52:15 -1855.752412 0.0000 BFGS: 264 21:52:16 -1855.752417 0.0000 BFGS: 265 21:52:16 -1855.752418 0.0000 BFGS: 266 21:52:17 -1855.752591 0.0004 BFGS: 267 21:52:17 -1855.752434 0.0002 BFGS: 268 21:52:18 -1855.752408 0.0001 BFGS: 269 21:52:18 -1855.752414 0.0000 BFGS: 270 21:52:19 -1855.752414 0.0000 BFGS: 271 21:52:19 -1855.752416 0.0000 BFGS: 272 21:52:20 -1855.752423 0.0000 BFGS: 273 21:52:20 -1855.752421 0.0000 BFGS: 274 21:52:20 -1855.752407 0.0000 BFGS: 275 21:52:20 -1855.752603 0.0004 BFGS: 276 21:52:21 -1855.752413 0.0000 BFGS: 277 21:52:21 -1855.752408 0.0000 BFGS: 278 21:52:21 -1855.752410 0.0000 BFGS: 279 21:52:21 -1855.752421 0.0000 BFGS: 280 21:52:22 -1855.752422 0.0000 BFGS: 281 21:52:22 -1855.752402 0.0000 BFGS: 282 21:52:23 -1855.752418 0.0000 BFGS: 283 21:52:23 -1855.752418 0.0000 BFGS: 284 21:52:23 -1855.752407 0.0000 BFGS: 285 21:52:24 -1855.752419 0.0000 BFGS: 286 21:52:25 -1855.752412 0.0000 BFGS: 287 21:52:25 -1855.752421 0.0000 BFGS: 288 21:52:25 -1855.752604 0.0004 BFGS: 289 21:52:25 -1855.752421 0.0000 BFGS: 290 21:52:26 -1855.752411 0.0000 BFGS: 291 21:52:26 -1855.752427 0.0000 BFGS: 292 21:52:26 -1855.752423 0.0000 BFGS: 293 21:52:26 -1855.752418 0.0000 BFGS: 294 21:52:26 -1855.752424 0.0000 BFGS: 295 21:52:26 -1855.752422 0.0000 BFGS: 296 21:52:26 -1855.752417 0.0000 BFGS: 297 21:52:26 -1855.752423 0.0000 BFGS: 298 21:52:26 -1855.752421 0.0000 BFGS: 299 21:52:27 -1855.752424 0.0000 BFGS: 300 21:52:27 -1855.752417 0.0000 BFGS: 301 21:52:27 -1855.752432 0.0000 BFGS: 302 21:52:27 -1855.752425 0.0000 BFGS: 303 21:52:28 -1855.752427 0.0000 BFGS: 304 21:52:28 -1855.752423 0.0000 BFGS: 305 21:52:29 -1855.752605 0.0004 BFGS: 306 21:52:29 -1855.752411 0.0000 BFGS: 307 21:52:29 -1855.752406 0.0000 BFGS: 308 21:52:30 -1855.752429 0.0000 BFGS: 309 21:52:30 -1855.752428 0.0000 BFGS: 310 21:52:31 -1855.752424 0.0000 BFGS: 311 21:52:31 -1855.752428 0.0000 BFGS: 312 21:52:31 -1855.752422 0.0000 BFGS: 313 21:52:32 -1855.752426 0.0000 BFGS: 314 21:52:33 -1855.752420 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-1855.752421 0.0000 BFGS: 9833 22:46:38 -1855.752418 0.0000 BFGS: 9834 22:46:39 -1855.752422 0.0000 BFGS: 9835 22:46:39 -1855.752426 0.0000 BFGS: 9836 22:46:39 -1855.752421 0.0000 BFGS: 9837 22:46:39 -1855.752412 0.0000 BFGS: 9838 22:46:39 -1855.752421 0.0000 BFGS: 9839 22:46:39 -1855.752421 0.0000 BFGS: 9840 22:46:40 -1855.752425 0.0000 BFGS: 9841 22:46:40 -1855.752421 0.0000 BFGS: 9842 22:46:40 -1855.752420 0.0000 BFGS: 9843 22:46:40 -1855.752418 0.0000 BFGS: 9844 22:46:41 -1855.752417 0.0000 BFGS: 9845 22:46:41 -1855.752422 0.0000 BFGS: 9846 22:46:41 -1855.752427 0.0000 BFGS: 9847 22:46:41 -1855.752422 0.0000 BFGS: 9848 22:46:42 -1855.752416 0.0000 BFGS: 9849 22:46:43 -1855.752416 0.0000 BFGS: 9850 22:46:43 -1855.752419 0.0000 BFGS: 9851 22:46:44 -1855.752427 0.0000 BFGS: 9852 22:46:44 -1855.752420 0.0000 BFGS: 9853 22:46:44 -1855.752422 0.0000 BFGS: 9854 22:46:44 -1855.752418 0.0000 BFGS: 9855 22:46:45 -1855.752422 0.0000 BFGS: 9856 22:46:45 -1855.752422 0.0000 BFGS: 9857 22:46:45 -1855.752419 0.0000 BFGS: 9858 22:46:45 -1855.752420 0.0000 BFGS: 9859 22:46:46 -1855.752421 0.0000 BFGS: 9860 22:46:46 -1855.752421 0.0000 BFGS: 9861 22:46:46 -1855.752418 0.0000 BFGS: 9862 22:46:47 -1855.752421 0.0000 BFGS: 9863 22:46:47 -1855.752417 0.0000 BFGS: 9864 22:46:47 -1855.752424 0.0000 BFGS: 9865 22:46:47 -1855.752427 0.0000 BFGS: 9866 22:46:48 -1855.752420 0.0000 BFGS: 9867 22:46:48 -1855.752414 0.0000 BFGS: 9868 22:46:48 -1855.752419 0.0000 BFGS: 9869 22:46:49 -1855.752418 0.0000 BFGS: 9870 22:46:49 -1855.752427 0.0000 BFGS: 9871 22:46:49 -1855.752422 0.0000 BFGS: 9872 22:46:49 -1855.752421 0.0000 BFGS: 9873 22:46:50 -1855.752414 0.0000 BFGS: 9874 22:46:50 -1855.752420 0.0000 BFGS: 9875 22:46:50 -1855.752427 0.0000 BFGS: 9876 22:46:51 -1855.752417 0.0000 BFGS: 9877 22:46:51 -1855.752423 0.0000 BFGS: 9878 22:46:51 -1855.752422 0.0000 BFGS: 9879 22:46:51 -1855.752415 0.0000 BFGS: 9880 22:46:52 -1855.752419 0.0000 BFGS: 9881 22:46:52 -1855.752426 0.0000 BFGS: 9882 22:46:53 -1855.752421 0.0000 BFGS: 9883 22:46:54 -1855.752421 0.0000 BFGS: 9884 22:46:54 -1855.752417 0.0000 BFGS: 9885 22:46:54 -1855.752424 0.0000 BFGS: 9886 22:46:54 -1855.752419 0.0000 BFGS: 9887 22:46:54 -1855.752422 0.0000 BFGS: 9888 22:46:55 -1855.752418 0.0000 BFGS: 9889 22:46:55 -1855.752422 0.0000 BFGS: 9890 22:46:55 -1855.752427 0.0000 BFGS: 9891 22:46:56 -1855.752418 0.0000 BFGS: 9892 22:46:56 -1855.752415 0.0000 BFGS: 9893 22:46:56 -1855.752419 0.0000 BFGS: 9894 22:46:57 -1855.752421 0.0000 BFGS: 9895 22:46:57 -1855.752426 0.0000 BFGS: 9896 22:46:57 -1855.752418 0.0000 BFGS: 9897 22:46:57 -1855.752418 0.0000 BFGS: 9898 22:46:58 -1855.752419 0.0000 BFGS: 9899 22:46:58 -1855.752422 0.0000 BFGS: 9900 22:46:58 -1855.752425 0.0000 BFGS: 9901 22:46:59 -1855.752422 0.0000 BFGS: 9902 22:46:59 -1855.752417 0.0000 BFGS: 9903 22:46:59 -1855.752416 0.0000 BFGS: 9904 22:46:59 -1855.752421 0.0000 BFGS: 9905 22:46:59 -1855.752428 0.0000 BFGS: 9906 22:47:00 -1855.752418 0.0000 BFGS: 9907 22:47:00 -1855.752420 0.0000 BFGS: 9908 22:47:00 -1855.752422 0.0000 BFGS: 9909 22:47:00 -1855.752412 0.0000 BFGS: 9910 22:47:00 -1855.752423 0.0000 BFGS: 9911 22:47:01 -1855.752427 0.0000 BFGS: 9912 22:47:01 -1855.752598 0.0004 BFGS: 9913 22:47:01 -1855.752419 0.0000 BFGS: 9914 22:47:01 -1855.752422 0.0000 BFGS: 9915 22:47:01 -1855.752421 0.0000 BFGS: 9916 22:47:02 -1855.752422 0.0000 BFGS: 9917 22:47:02 -1855.752416 0.0000 BFGS: 9918 22:47:02 -1855.752423 0.0000 BFGS: 9919 22:47:02 -1855.752420 0.0000 BFGS: 9920 22:47:02 -1855.752421 0.0000 BFGS: 9921 22:47:03 -1855.752420 0.0000 BFGS: 9922 22:47:03 -1855.752421 0.0000 BFGS: 9923 22:47:03 -1855.752426 0.0000 BFGS: 9924 22:47:03 -1855.752419 0.0000 BFGS: 9925 22:47:03 -1855.752414 0.0000 BFGS: 9926 22:47:04 -1855.752422 0.0000 BFGS: 9927 22:47:04 -1855.752418 0.0000 BFGS: 9928 22:47:04 -1855.752427 0.0000 BFGS: 9929 22:47:05 -1855.752422 0.0000 BFGS: 9930 22:47:05 -1855.752418 0.0000 BFGS: 9931 22:47:05 -1855.752418 0.0000 BFGS: 9932 22:47:05 -1855.752422 0.0000 BFGS: 9933 22:47:05 -1855.752417 0.0000 BFGS: 9934 22:47:05 -1855.752426 0.0000 BFGS: 9935 22:47:05 -1855.752421 0.0000 BFGS: 9936 22:47:05 -1855.752420 0.0000 BFGS: 9937 22:47:06 -1855.752423 0.0000 BFGS: 9938 22:47:06 -1855.752413 0.0000 BFGS: 9939 22:47:07 -1855.752426 0.0000 BFGS: 9940 22:47:07 -1855.752421 0.0000 BFGS: 9941 22:47:08 -1855.752600 0.0004 BFGS: 9942 22:47:09 -1855.752420 0.0000 BFGS: 9943 22:47:09 -1855.752421 0.0000 BFGS: 9944 22:47:09 -1855.752419 0.0000 BFGS: 9945 22:47:10 -1855.752600 0.0004 BFGS: 9946 22:47:10 -1855.752420 0.0000 BFGS: 9947 22:47:10 -1855.752419 0.0000 BFGS: 9948 22:47:10 -1855.752420 0.0000 BFGS: 9949 22:47:11 -1855.752421 0.0000 BFGS: 9950 22:47:11 -1855.752426 0.0000 BFGS: 9951 22:47:11 -1855.752421 0.0000 BFGS: 9952 22:47:11 -1855.752419 0.0000 BFGS: 9953 22:47:12 -1855.752413 0.0000 BFGS: 9954 22:47:12 -1855.752422 0.0000 BFGS: 9955 22:47:12 -1855.752424 0.0000 BFGS: 9956 22:47:12 -1855.752420 0.0000 BFGS: 9957 22:47:13 -1855.752423 0.0000 BFGS: 9958 22:47:13 -1855.752421 0.0000 BFGS: 9959 22:47:13 -1855.752410 0.0000 BFGS: 9960 22:47:14 -1855.752428 0.0000 BFGS: 9961 22:47:14 -1855.752421 0.0000 BFGS: 9962 22:47:15 -1855.752417 0.0000 BFGS: 9963 22:47:16 -1855.752423 0.0000 BFGS: 9964 22:47:16 -1855.752422 0.0000 BFGS: 9965 22:47:17 -1855.752416 0.0000 BFGS: 9966 22:47:17 -1855.752421 0.0000 BFGS: 9967 22:47:18 -1855.752422 0.0000 BFGS: 9968 22:47:19 -1855.752418 0.0000 BFGS: 9969 22:47:19 -1855.752421 0.0000 BFGS: 9970 22:47:19 -1855.752427 0.0000 BFGS: 9971 22:47:20 -1855.752415 0.0000 BFGS: 9972 22:47:20 -1855.752418 0.0000 BFGS: 9973 22:47:21 -1855.752420 0.0000 BFGS: 9974 22:47:21 -1855.752422 0.0000 BFGS: 9975 22:47:21 -1855.752423 0.0000 BFGS: 9976 22:47:22 -1855.752417 0.0000 BFGS: 9977 22:47:22 -1855.752418 0.0000 BFGS: 9978 22:47:22 -1855.752421 0.0000 BFGS: 9979 22:47:22 -1855.752602 0.0004 BFGS: 9980 22:47:22 -1855.752420 0.0000 BFGS: 9981 22:47:23 -1855.752421 0.0000 BFGS: 9982 22:47:23 -1855.752417 0.0000 BFGS: 9983 22:47:23 -1855.752427 0.0000 BFGS: 9984 22:47:24 -1855.752420 0.0000 BFGS: 9985 22:47:24 -1855.752422 0.0000 BFGS: 9986 22:47:24 -1855.752417 0.0000 BFGS: 9987 22:47:25 -1855.752418 0.0000 BFGS: 9988 22:47:25 -1855.752419 0.0000 BFGS: 9989 22:47:26 -1855.752427 0.0000 BFGS: 9990 22:47:26 -1855.752420 0.0000 BFGS: 9991 22:47:27 -1855.752421 0.0000 BFGS: 9992 22:47:27 -1855.752416 0.0000 BFGS: 9993 22:47:27 -1855.752418 0.0000 BFGS: 9994 22:47:28 -1855.752421 0.0000 BFGS: 9995 22:47:28 -1855.752424 0.0000 BFGS: 9996 22:47:29 -1855.752420 0.0000 BFGS: 9997 22:47:29 -1855.752423 0.0000 BFGS: 9998 22:47:29 -1855.752418 0.0000 BFGS: 9999 22:47:30 -1855.752420 0.0000 BFGS: 10000 22:47:30 -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