element(s): ['O', 'V'] AFLOW prototype label: A9B5_aP28_2_9i_ac4i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x3', 'y3', 'z3', 'x4', 'y4', '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', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.5908', '1.266706', '1.5297811', '70.759', '74.5762', '71.7167', '0.37197347', '0.84604693', '0.97858462', '0.90449458', '0.80970124', '0.91905828', '0.7435851', '0.54205248', '0.85833458', '0.28112812', '0.49670601', '0.79587922', '0.028780199', '0.1882586', '0.75611156', '0.59096787', '0.14923895', '0.67288066', '0.42094773', '0.86780077', '0.63192247', '0.93810569', '0.79605572', '0.5793607', '0.68362669', '0.53768299', '0.53516927', '0.64061478', '0.83728903', '0.80428854', '0.64127449', '0.35535652', '0.78707645', '0.2797743', '0.17663357', '0.58267328', '0.26958737', '0.68119162', '0.57715206'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V'] representative atom coordinates = [[0.37197347 0.84604693 0.97858462] [0.90449458 0.80970124 0.91905828] [0.7435851 0.54205248 0.85833458] [0.28112812 0.49670601 0.79587922] [0.0287802 0.1882586 0.75611156] [0.59096787 0.14923895 0.67288066] [0.42094773 0.86780077 0.63192247] [0.93810569 0.79605572 0.5793607 ] [0.68362669 0.53768299 0.53516927] [0. 0. 0. ] [0. 0.5 0. ] [0.64061478 0.83728903 0.80428854] [0.64127449 0.35535652 0.78707645] [0.2797743 0.17663357 0.58267328] [0.26958737 0.68119162 0.57715206]] spacegroup = 2 cell = [[5.5908, 0, 0], [2.2217033121718, 6.7243841355685, 0], [2.2746467440559, 2.2167949340263, 7.9410628822741]] ========================================= Step Time Energy fmax BFGS: 0 17:42:46 -179.238972 4.714299 BFGS: 1 17:42:47 -180.332953 5.529151 BFGS: 2 17:42:47 -181.165437 7.165266 BFGS: 3 17:42:48 -182.154972 5.906985 BFGS: 4 17:42:49 -182.540326 6.767616 BFGS: 5 17:42:49 -183.272262 4.501462 BFGS: 6 17:42:50 -183.693377 2.530969 BFGS: 7 17:42:50 -183.954597 2.969343 BFGS: 8 17:42:51 -184.269912 1.555611 BFGS: 9 17:42:51 -184.513307 1.468134 BFGS: 10 17:42:52 -184.717952 1.078229 BFGS: 11 17:42:53 -184.902768 1.409751 BFGS: 12 17:42:53 -185.083226 1.861500 BFGS: 13 17:42:54 -185.269857 2.246350 BFGS: 14 17:42:54 -185.447733 2.334058 BFGS: 15 17:42:55 -185.619787 2.409298 BFGS: 16 17:42:55 -185.784736 2.364598 BFGS: 17 17:42:56 -185.953189 2.204294 BFGS: 18 17:42:57 -186.103632 1.934037 BFGS: 19 17:42:57 -186.242390 1.571489 BFGS: 20 17:42:58 -186.310601 3.758586 BFGS: 21 17:42:59 -186.438915 1.373137 BFGS: 22 17:42:59 -186.567718 1.428678 BFGS: 23 17:43:00 -186.664985 2.231130 BFGS: 24 17:43:00 -186.764529 2.222310 BFGS: 25 17:43:01 -186.858076 1.767052 BFGS: 26 17:43:02 -186.934337 1.225048 BFGS: 27 17:43:02 -186.999530 0.751759 BFGS: 28 17:43:03 -187.056038 0.571321 BFGS: 29 17:43:03 -187.113714 0.686215 BFGS: 30 17:43:04 -187.165448 0.878216 BFGS: 31 17:43:05 -187.219369 0.986267 BFGS: 32 17:43:05 -187.272042 0.994550 BFGS: 33 17:43:06 -187.327239 0.893772 BFGS: 34 17:43:06 -187.382939 0.611508 BFGS: 35 17:43:07 -187.435947 0.420180 BFGS: 36 17:43:07 -187.463222 0.479116 BFGS: 37 17:43:08 -187.488876 0.584496 BFGS: 38 17:43:08 -187.500736 0.268739 BFGS: 39 17:43:09 -187.512200 0.257628 BFGS: 40 17:43:09 -187.520129 0.384464 BFGS: 41 17:43:10 -187.527765 0.414003 BFGS: 42 17:43:10 -187.538403 0.262535 BFGS: 43 17:43:11 -187.553058 0.190187 BFGS: 44 17:43:12 -187.562008 0.190930 BFGS: 45 17:43:12 -187.567414 0.152820 BFGS: 46 17:43:13 -187.575524 0.182428 BFGS: 47 17:43:13 -187.578252 0.201880 BFGS: 48 17:43:14 -187.582631 0.206378 BFGS: 49 17:43:14 -187.585061 0.165878 BFGS: 50 17:43:15 -187.588912 0.108554 BFGS: 51 17:43:16 -187.591028 0.093298 BFGS: 52 17:43:16 -187.592878 0.076966 BFGS: 53 17:43:17 -187.594950 0.061900 BFGS: 54 17:43:17 -187.594647 0.062409 BFGS: 55 17:43:18 -187.595033 0.047661 BFGS: 56 17:43:18 -187.595295 0.036566 BFGS: 57 17:43:19 -187.594656 0.041282 BFGS: 58 17:43:19 -187.595099 0.073820 BFGS: 59 17:43:20 -187.595644 0.085973 BFGS: 60 17:43:20 -187.597081 0.064194 BFGS: 61 17:43:21 -187.597612 0.036891 BFGS: 62 17:43:21 -187.598465 0.045309 BFGS: 63 17:43:22 -187.598725 0.053858 BFGS: 64 17:43:22 -187.597792 0.034363 BFGS: 65 17:43:23 -187.597839 0.016808 BFGS: 66 17:43:23 -187.597466 0.018641 BFGS: 67 17:43:24 -187.597952 0.021037 BFGS: 68 17:43:25 -187.598037 0.023949 BFGS: 69 17:43:25 -187.598507 0.010856 BFGS: 70 17:43:26 -187.597603 0.007622 BFGS: 71 17:43:26 -187.598529 0.019390 BFGS: 72 17:43:27 -187.598539 0.011852 BFGS: 73 17:43:28 -187.597641 0.009154 BFGS: 74 17:43:28 -187.598116 0.008536 BFGS: 75 17:43:29 -187.598104 0.009976 BFGS: 76 17:43:29 -187.598108 0.006500 BFGS: 77 17:43:30 -187.598575 0.004890 BFGS: 78 17:43:30 -187.598577 0.004748 BFGS: 79 17:43:31 -187.598113 0.004842 BFGS: 80 17:43:32 -187.598580 0.005160 BFGS: 81 17:43:32 -187.597660 0.010462 BFGS: 82 17:43:33 -187.598111 0.003983 BFGS: 83 17:43:33 -187.598582 0.005075 BFGS: 84 17:43:34 -187.598584 0.004312 BFGS: 85 17:43:34 -187.598585 0.003765 BFGS: 86 17:43:35 -187.598586 0.003676 BFGS: 87 17:43:35 -187.598122 0.005685 BFGS: 88 17:43:36 -187.598124 0.005657 BFGS: 89 17:43:36 -187.598594 0.004212 BFGS: 90 17:43:37 -187.598598 0.004895 BFGS: 91 17:43:37 -187.598599 0.004705 BFGS: 92 17:43:38 -187.598599 0.004002 BFGS: 93 17:43:39 -187.598131 0.005419 BFGS: 94 17:43:39 -187.598131 0.005330 BFGS: 95 17:43:40 -187.598600 0.004093 BFGS: 96 17:43:40 -187.598600 0.004080 BFGS: 97 17:43:41 -187.598601 0.003932 BFGS: 98 17:43:42 -187.598134 0.005088 BFGS: 99 17:43:43 -187.598134 0.005310 BFGS: 100 17:43:44 -187.598135 0.005866 BFGS: 101 17:43:44 -187.598603 0.004043 BFGS: 102 17:43:45 -187.598603 0.003996 BFGS: 103 17:43:46 -187.598136 0.006425 BFGS: 104 17:43:46 -187.598136 0.006157 BFGS: 105 17:43:47 -187.598604 0.005659 BFGS: 106 17:43:48 -187.598605 0.004013 BFGS: 107 17:43:49 -187.598605 0.003856 BFGS: 108 17:43:49 -187.598605 0.003714 BFGS: 109 17:43:50 -187.598135 0.006585 BFGS: 110 17:43:51 -187.598137 0.005576 BFGS: 111 17:43:52 -187.598604 0.005337 BFGS: 112 17:43:52 -187.598605 0.003950 BFGS: 113 17:43:53 -187.598135 0.006573 BFGS: 114 17:43:54 -187.598137 0.005665 BFGS: 115 17:43:54 -187.598603 0.005759 BFGS: 116 17:43:55 -187.598604 0.004185 BFGS: 117 17:43:56 -187.598133 0.007083 BFGS: 118 17:43:57 -187.598137 0.005764 BFGS: 119 17:43:57 -187.598603 0.006190 BFGS: 120 17:43:58 -187.598604 0.004322 BFGS: 121 17:43:59 -187.598133 0.007247 BFGS: 122 17:43:59 -187.598137 0.005722 BFGS: 123 17:44:00 -187.598602 0.006530 BFGS: 124 17:44:01 -187.598604 0.004469 BFGS: 125 17:44:02 -187.598132 0.007550 BFGS: 126 17:44:02 -187.598136 0.005724 BFGS: 127 17:44:03 -187.598602 0.006855 BFGS: 128 17:44:04 -187.598604 0.004574 BFGS: 129 17:44:04 -187.598132 0.007633 BFGS: 130 17:44:05 -187.598136 0.005660 BFGS: 131 17:44:05 -187.598601 0.007133 BFGS: 132 17:44:06 -187.598604 0.004695 BFGS: 133 17:44:07 -187.598131 0.007809 BFGS: 134 17:44:08 -187.598136 0.005632 BFGS: 135 17:44:08 -187.598601 0.007340 BFGS: 136 17:44:09 -187.598604 0.004766 BFGS: 137 17:44:10 -187.598131 0.007999 BFGS: 138 17:44:10 -187.598136 0.005619 BFGS: 139 17:44:11 -187.598600 0.007518 BFGS: 140 17:44:12 -187.598603 0.004829 BFGS: 141 17:44:12 -187.598130 0.008043 BFGS: 142 17:44:13 -187.598136 0.005579 BFGS: 143 17:44:14 -187.598600 0.007627 BFGS: 144 17:44:15 -187.598603 0.004877 BFGS: 145 17:44:15 -187.598130 0.008192 BFGS: 146 17:44:16 -187.598136 0.005575 BFGS: 147 17:44:17 -187.598600 0.007797 BFGS: 148 17:44:17 -187.598603 0.004922 BFGS: 149 17:44:18 -187.598130 0.008215 BFGS: 150 17:44:19 -187.598136 0.005531 BFGS: 151 17:44:19 -187.598600 0.007952 BFGS: 152 17:44:20 -187.598603 0.004979 BFGS: 153 17:44:21 -187.598129 0.008290 BFGS: 154 17:44:22 -187.598136 0.005509 BFGS: 155 17:44:22 -187.598599 0.007987 BFGS: 156 17:44:23 -187.598603 0.004998 BFGS: 157 17:44:24 -187.598129 0.008287 BFGS: 158 17:44:24 -187.598136 0.005469 BFGS: 159 17:44:25 -187.598599 0.008044 BFGS: 160 17:44:26 -187.598603 0.005028 BFGS: 161 17:44:27 -187.598129 0.008361 BFGS: 162 17:44:27 -187.598136 0.005461 BFGS: 163 17:44:28 -187.598599 0.008115 BFGS: 164 17:44:28 -187.598603 0.005046 BFGS: 165 17:44:29 -187.598129 0.008379 BFGS: 166 17:44:30 -187.598136 0.005434 BFGS: 167 17:44:30 -187.598599 0.008217 BFGS: 168 17:44:31 -187.598603 0.005076 BFGS: 169 17:44:32 -187.598129 0.008402 BFGS: 170 17:44:32 -187.598136 0.005408 BFGS: 171 17:44:33 -187.598599 0.008195 BFGS: 172 17:44:34 -187.598602 0.005080 BFGS: 173 17:44:34 -187.598129 0.008415 BFGS: 174 17:44:35 -187.598136 0.005392 BFGS: 175 17:44:36 -187.598598 0.008251 BFGS: 176 17:44:36 -187.598602 0.005095 BFGS: 177 17:44:37 -187.598128 0.008476 BFGS: 178 17:44:38 -187.598136 0.005383 BFGS: 179 17:44:38 -187.598598 0.008270 BFGS: 180 17:44:39 -187.598602 0.005103 BFGS: 181 17:44:40 -187.598128 0.008445 BFGS: 182 17:44:40 -187.598136 0.005358 BFGS: 183 17:44:41 -187.598598 0.008256 BFGS: 184 17:44:42 -187.598602 0.005104 BFGS: 185 17:44:42 -187.598128 0.008450 BFGS: 186 17:44:43 -187.598136 0.005343 BFGS: 187 17:44:44 -187.598598 0.008305 BFGS: 188 17:44:45 -187.598602 0.005118 BFGS: 189 17:44:45 -187.598128 0.008461 BFGS: 190 17:44:46 -187.598136 0.005326 BFGS: 191 17:44:47 -187.598598 0.008294 BFGS: 192 17:44:48 -187.598602 0.005118 BFGS: 193 17:44:48 -187.598128 0.008463 BFGS: 194 17:44:49 -187.598136 0.005312 BFGS: 195 17:44:50 -187.598598 0.008347 BFGS: 196 17:44:50 -187.598602 0.005128 BFGS: 197 17:44:51 -187.598128 0.008486 BFGS: 198 17:44:52 -187.598136 0.005305 BFGS: 199 17:44:53 -187.598598 0.008320 BFGS: 200 17:44:53 -187.598602 0.005123 BFGS: 201 17:44:54 -187.598128 0.008455 BFGS: 202 17:44:55 -187.598136 0.005285 BFGS: 203 17:44:56 -187.598598 0.008371 BFGS: 204 17:44:56 -187.598602 0.005139 BFGS: 205 17:44:57 -187.598128 0.008494 BFGS: 206 17:44:58 -187.598135 0.005280 BFGS: 207 17:44:59 -187.598598 0.008329 BFGS: 208 17:44:59 -187.598602 0.005128 BFGS: 209 17:45:00 -187.598128 0.008433 BFGS: 210 17:45:01 -187.598135 0.005253 BFGS: 211 17:45:02 -187.598597 0.008320 BFGS: 212 17:45:02 -187.598602 0.005133 BFGS: 213 17:45:03 -187.598128 0.008489 BFGS: 214 17:45:03 -187.598135 0.005253 BFGS: 215 17:45:04 -187.598597 0.008335 BFGS: 216 17:45:05 -187.598602 0.005135 BFGS: 217 17:45:06 -187.598128 0.008470 BFGS: 218 17:45:07 -187.598135 0.005238 BFGS: 219 17:45:07 -187.598597 0.008321 BFGS: 220 17:45:08 -187.598602 0.005134 BFGS: 221 17:45:09 -187.598128 0.008466 BFGS: 222 17:45:10 -187.598135 0.005229 BFGS: 223 17:45:10 -187.598597 0.008337 BFGS: 224 17:45:11 -187.598602 0.005138 BFGS: 225 17:45:12 -187.598128 0.008465 BFGS: 226 17:45:13 -187.598135 0.005220 BFGS: 227 17:45:13 -187.598597 0.008327 BFGS: 228 17:45:14 -187.598602 0.005138 BFGS: 229 17:45:15 -187.598128 0.008458 BFGS: 230 17:45:15 -187.598135 0.005211 BFGS: 231 17:45:16 -187.598597 0.008329 BFGS: 232 17:45:17 -187.598602 0.005137 BFGS: 233 17:45:17 -187.598128 0.008457 BFGS: 234 17:45:18 -187.598135 0.005204 BFGS: 235 17:45:19 -187.598597 0.008332 BFGS: 236 17:45:20 -187.598602 0.005138 BFGS: 237 17:45:21 -187.598128 0.008497 BFGS: 238 17:45:22 -187.598135 0.005205 BFGS: 239 17:45:22 -187.598597 0.008336 BFGS: 240 17:45:23 -187.598602 0.005140 BFGS: 241 17:45:24 -187.598128 0.008456 BFGS: 242 17:45:24 -187.598135 0.005190 BFGS: 243 17:45:25 -187.598597 0.008293 BFGS: 244 17:45:26 -187.598602 0.005130 BFGS: 245 17:45:27 -187.598128 0.008450 BFGS: 246 17:45:27 -187.598135 0.005185 BFGS: 247 17:45:28 -187.598597 0.008331 BFGS: 248 17:45:29 -187.598602 0.005140 BFGS: 249 17:45:30 -187.598128 0.008449 BFGS: 250 17:45:30 -187.598135 0.005177 BFGS: 251 17:45:31 -187.598597 0.008296 BFGS: 252 17:45:32 -187.598602 0.005133 BFGS: 253 17:45:33 -187.598128 0.008442 BFGS: 254 17:45:34 -187.598135 0.005172 BFGS: 255 17:45:34 -187.598597 0.008322 BFGS: 256 17:45:35 -187.598602 0.005139 BFGS: 257 17:45:36 -187.598128 0.008441 BFGS: 258 17:45:37 -187.598135 0.005166 BFGS: 259 17:45:38 -187.598597 0.008299 BFGS: 260 17:45:38 -187.598602 0.005134 BFGS: 261 17:45:39 -187.598128 0.008434 BFGS: 262 17:45:40 -187.598135 0.005166 BFGS: 263 17:45:41 -187.598597 0.008332 BFGS: 264 17:45:41 -187.598602 0.005140 BFGS: 265 17:45:42 -187.598128 0.008446 BFGS: 266 17:45:43 -187.598135 0.005168 BFGS: 267 17:45:44 -187.598597 0.008303 BFGS: 268 17:45:44 -187.598602 0.005132 BFGS: 269 17:45:45 -187.598128 0.008417 BFGS: 270 17:45:46 -187.598135 0.005162 BFGS: 271 17:45:46 -187.598597 0.008339 BFGS: 272 17:45:47 -187.598602 0.005143 BFGS: 273 17:45:48 -187.598128 0.008445 BFGS: 274 17:45:49 -187.598135 0.005167 BFGS: 275 17:45:49 -187.598597 0.008300 BFGS: 276 17:45:50 -187.598602 0.005132 BFGS: 277 17:45:51 -187.598128 0.008393 BFGS: 278 17:45:52 -187.598135 0.005154 BFGS: 279 17:45:52 -187.598597 0.008289 BFGS: 280 17:45:53 -187.598602 0.005135 BFGS: 281 17:45:54 -187.598128 0.008429 BFGS: 282 17:45:55 -187.598135 0.005165 BFGS: 283 17:45:55 -187.598597 0.008294 BFGS: 284 17:45:56 -187.598602 0.005131 BFGS: 285 17:45:57 -187.598128 0.008415 BFGS: 286 17:45:57 -187.598135 0.005160 BFGS: 287 17:45:58 -187.598597 0.008283 BFGS: 288 17:45:59 -187.598602 0.005131 BFGS: 289 17:46:00 -187.598128 0.008463 BFGS: 290 17:46:00 -187.598135 0.005172 BFGS: 291 17:46:01 -187.598597 0.008308 BFGS: 292 17:46:02 -187.598601 0.005137 BFGS: 293 17:46:03 -187.598128 0.008423 BFGS: 294 17:46:04 -187.598135 0.005159 BFGS: 295 17:46:04 -187.598597 0.008257 BFGS: 296 17:46:05 -187.598602 0.005125 BFGS: 297 17:46:06 -187.598128 0.008447 BFGS: 298 17:46:07 -187.598135 0.005171 BFGS: 299 17:46:08 -187.598597 0.008289 BFGS: 300 17:46:08 -187.598601 0.005127 BFGS: 301 17:46:09 -187.598128 0.008423 BFGS: 302 17:46:10 -187.598135 0.005163 BFGS: 303 17:46:11 -187.598597 0.008303 BFGS: 304 17:46:11 -187.598601 0.005135 BFGS: 305 17:46:12 -187.598128 0.008427 BFGS: 306 17:46:13 -187.598135 0.005161 BFGS: 307 17:46:14 -187.598597 0.008290 BFGS: 308 17:46:15 -187.598601 0.005134 BFGS: 309 17:46:15 -187.598128 0.008409 BFGS: 310 17:46:16 -187.598135 0.005156 BFGS: 311 17:46:17 -187.598597 0.008274 BFGS: 312 17:46:18 -187.598601 0.005131 BFGS: 313 17:46:18 -187.598128 0.008467 BFGS: 314 17:46:19 -187.598135 0.005174 BFGS: 315 17:46:20 -187.598597 0.008284 BFGS: 316 17:46:21 -187.598601 0.005124 BFGS: 317 17:46:21 -187.598128 0.008388 BFGS: 318 17:46:22 -187.598135 0.005154 BFGS: 319 17:46:23 -187.598597 0.008271 BFGS: 320 17:46:24 -187.598601 0.005130 BFGS: 321 17:46:25 -187.598128 0.008432 BFGS: 322 17:46:25 -187.598135 0.005163 BFGS: 323 17:46:26 -187.598597 0.008288 BFGS: 324 17:46:27 -187.598601 0.005133 BFGS: 325 17:46:28 -187.598128 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-187.598135 0.005152 BFGS: 8715 19:10:26 -187.598597 0.008256 BFGS: 8716 19:10:26 -187.598602 0.005126 BFGS: 8717 19:10:27 -187.598128 0.008382 BFGS: 8718 19:10:27 -187.598135 0.005150 BFGS: 8719 19:10:27 -187.598597 0.008235 BFGS: 8720 19:10:28 -187.598601 0.005120 BFGS: 8721 19:10:28 -187.598128 0.008380 BFGS: 8722 19:10:28 -187.598135 0.005151 BFGS: 8723 19:10:29 -187.598597 0.008255 BFGS: 8724 19:10:29 -187.598602 0.005126 BFGS: 8725 19:10:29 -187.598128 0.008381 BFGS: 8726 19:10:30 -187.598135 0.005150 BFGS: 8727 19:10:30 -187.598597 0.008235 BFGS: 8728 19:10:31 -187.598602 0.005121 BFGS: 8729 19:10:31 -187.598128 0.008363 BFGS: 8730 19:10:31 -187.598135 0.005149 BFGS: 8731 19:10:32 -187.598597 0.008244 BFGS: 8732 19:10:32 -187.598602 0.005124 BFGS: 8733 19:10:32 -187.598128 0.008389 BFGS: 8734 19:10:33 -187.598135 0.005151 BFGS: 8735 19:10:33 -187.598597 0.008239 BFGS: 8736 19:10:33 -187.598602 0.005124 BFGS: 8737 19:10:34 -187.598128 0.008372 BFGS: 8738 19:10:34 -187.598135 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0.008389 BFGS: 9834 19:17:44 -187.598135 0.005151 BFGS: 9835 19:17:44 -187.598597 0.008239 BFGS: 9836 19:17:45 -187.598602 0.005124 BFGS: 9837 19:17:45 -187.598128 0.008372 BFGS: 9838 19:17:46 -187.598135 0.005148 BFGS: 9839 19:17:46 -187.598597 0.008245 BFGS: 9840 19:17:46 -187.598602 0.005124 BFGS: 9841 19:17:47 -187.598128 0.008390 BFGS: 9842 19:17:47 -187.598135 0.005153 BFGS: 9843 19:17:47 -187.598597 0.008247 BFGS: 9844 19:17:48 -187.598602 0.005124 BFGS: 9845 19:17:48 -187.598128 0.008374 BFGS: 9846 19:17:49 -187.598135 0.005149 BFGS: 9847 19:17:49 -187.598597 0.008246 BFGS: 9848 19:17:49 -187.598602 0.005124 BFGS: 9849 19:17:50 -187.598128 0.008391 BFGS: 9850 19:17:50 -187.598135 0.005151 BFGS: 9851 19:17:51 -187.598597 0.008239 BFGS: 9852 19:17:51 -187.598602 0.005124 BFGS: 9853 19:17:51 -187.598128 0.008373 BFGS: 9854 19:17:52 -187.598135 0.005149 BFGS: 9855 19:17:52 -187.598597 0.008246 BFGS: 9856 19:17:53 -187.598602 0.005124 BFGS: 9857 19:17:53 -187.598128 0.008390 BFGS: 9858 19:17:53 -187.598135 0.005154 BFGS: 9859 19:17:54 -187.598597 0.008247 BFGS: 9860 19:17:54 -187.598602 0.005124 BFGS: 9861 19:17:54 -187.598128 0.008374 BFGS: 9862 19:17:55 -187.598135 0.005149 BFGS: 9863 19:17:55 -187.598597 0.008246 BFGS: 9864 19:17:56 -187.598602 0.005124 BFGS: 9865 19:17:56 -187.598128 0.008392 BFGS: 9866 19:17:56 -187.598135 0.005151 BFGS: 9867 19:17:57 -187.598597 0.008239 BFGS: 9868 19:17:57 -187.598602 0.005124 BFGS: 9869 19:17:58 -187.598128 0.008391 BFGS: 9870 19:17:58 -187.598135 0.005151 BFGS: 9871 19:17:58 -187.598597 0.008256 BFGS: 9872 19:17:59 -187.598602 0.005126 BFGS: 9873 19:17:59 -187.598128 0.008382 BFGS: 9874 19:17:59 -187.598135 0.005150 BFGS: 9875 19:18:00 -187.598597 0.008236 BFGS: 9876 19:18:00 -187.598602 0.005121 BFGS: 9877 19:18:01 -187.598128 0.008364 BFGS: 9878 19:18:01 -187.598135 0.005149 BFGS: 9879 19:18:01 -187.598597 0.008244 BFGS: 9880 19:18:02 -187.598602 0.005124 BFGS: 9881 19:18:02 -187.598128 0.008389 BFGS: 9882 19:18:03 -187.598135 0.005154 BFGS: 9883 19:18:03 -187.598597 0.008268 BFGS: 9884 19:18:03 -187.598602 0.005127 BFGS: 9885 19:18:04 -187.598128 0.008383 BFGS: 9886 19:18:04 -187.598135 0.005150 BFGS: 9887 19:18:05 -187.598597 0.008237 BFGS: 9888 19:18:05 -187.598602 0.005121 BFGS: 9889 19:18:06 -187.598128 0.008380 BFGS: 9890 19:18:06 -187.598135 0.005151 BFGS: 9891 19:18:06 -187.598597 0.008254 BFGS: 9892 19:18:07 -187.598602 0.005126 BFGS: 9893 19:18:07 -187.598128 0.008381 BFGS: 9894 19:18:08 -187.598135 0.005150 BFGS: 9895 19:18:08 -187.598597 0.008236 BFGS: 9896 19:18:08 -187.598602 0.005121 BFGS: 9897 19:18:09 -187.598128 0.008379 BFGS: 9898 19:18:09 -187.598135 0.005151 BFGS: 9899 19:18:10 -187.598597 0.008254 BFGS: 9900 19:18:10 -187.598602 0.005126 BFGS: 9901 19:18:10 -187.598128 0.008381 BFGS: 9902 19:18:11 -187.598135 0.005150 BFGS: 9903 19:18:11 -187.598597 0.008236 BFGS: 9904 19:18:12 -187.598602 0.005123 BFGS: 9905 19:18:12 -187.598128 0.008392 BFGS: 9906 19:18:12 -187.598135 0.005152 BFGS: 9907 19:18:13 -187.598597 0.008256 BFGS: 9908 19:18:13 -187.598602 0.005126 BFGS: 9909 19:18:14 -187.598128 0.008382 BFGS: 9910 19:18:14 -187.598135 0.005150 BFGS: 9911 19:18:14 -187.598597 0.008235 BFGS: 9912 19:18:15 -187.598602 0.005121 BFGS: 9913 19:18:15 -187.598128 0.008379 BFGS: 9914 19:18:15 -187.598135 0.005151 BFGS: 9915 19:18:16 -187.598597 0.008254 BFGS: 9916 19:18:16 -187.598602 0.005126 BFGS: 9917 19:18:17 -187.598128 0.008381 BFGS: 9918 19:18:17 -187.598135 0.005150 BFGS: 9919 19:18:18 -187.598597 0.008235 BFGS: 9920 19:18:18 -187.598602 0.005121 BFGS: 9921 19:18:18 -187.598128 0.008379 BFGS: 9922 19:18:19 -187.598135 0.005151 BFGS: 9923 19:18:19 -187.598597 0.008254 BFGS: 9924 19:18:20 -187.598602 0.005126 BFGS: 9925 19:18:20 -187.598128 0.008381 BFGS: 9926 19:18:20 -187.598135 0.005150 BFGS: 9927 19:18:21 -187.598597 0.008235 BFGS: 9928 19:18:21 -187.598602 0.005121 BFGS: 9929 19:18:22 -187.598128 0.008364 BFGS: 9930 19:18:22 -187.598135 0.005149 BFGS: 9931 19:18:22 -187.598597 0.008243 BFGS: 9932 19:18:23 -187.598602 0.005124 BFGS: 9933 19:18:23 -187.598128 0.008389 BFGS: 9934 19:18:24 -187.598135 0.005154 BFGS: 9935 19:18:24 -187.598597 0.008269 BFGS: 9936 19:18:24 -187.598602 0.005127 BFGS: 9937 19:18:25 -187.598128 0.008383 BFGS: 9938 19:18:25 -187.598135 0.005150 BFGS: 9939 19:18:25 -187.598597 0.008236 BFGS: 9940 19:18:26 -187.598602 0.005121 BFGS: 9941 19:18:26 -187.598128 0.008380 BFGS: 9942 19:18:27 -187.598135 0.005151 BFGS: 9943 19:18:27 -187.598597 0.008254 BFGS: 9944 19:18:27 -187.598602 0.005126 BFGS: 9945 19:18:28 -187.598128 0.008381 BFGS: 9946 19:18:28 -187.598135 0.005150 BFGS: 9947 19:18:29 -187.598597 0.008236 BFGS: 9948 19:18:29 -187.598602 0.005121 BFGS: 9949 19:18:29 -187.598128 0.008379 BFGS: 9950 19:18:30 -187.598135 0.005151 BFGS: 9951 19:18:30 -187.598597 0.008254 BFGS: 9952 19:18:31 -187.598602 0.005126 BFGS: 9953 19:18:31 -187.598128 0.008380 BFGS: 9954 19:18:31 -187.598135 0.005150 BFGS: 9955 19:18:32 -187.598597 0.008236 BFGS: 9956 19:18:32 -187.598602 0.005121 BFGS: 9957 19:18:32 -187.598128 0.008364 BFGS: 9958 19:18:33 -187.598135 0.005149 BFGS: 9959 19:18:33 -187.598597 0.008243 BFGS: 9960 19:18:34 -187.598602 0.005124 BFGS: 9961 19:18:34 -187.598128 0.008388 BFGS: 9962 19:18:34 -187.598135 0.005154 BFGS: 9963 19:18:35 -187.598597 0.008247 BFGS: 9964 19:18:35 -187.598602 0.005124 BFGS: 9965 19:18:36 -187.598128 0.008374 BFGS: 9966 19:18:36 -187.598135 0.005149 BFGS: 9967 19:18:36 -187.598597 0.008246 BFGS: 9968 19:18:37 -187.598602 0.005124 BFGS: 9969 19:18:37 -187.598128 0.008391 BFGS: 9970 19:18:37 -187.598135 0.005151 BFGS: 9971 19:18:38 -187.598597 0.008239 BFGS: 9972 19:18:38 -187.598602 0.005124 BFGS: 9973 19:18:39 -187.598128 0.008373 BFGS: 9974 19:18:39 -187.598135 0.005149 BFGS: 9975 19:18:40 -187.598597 0.008246 BFGS: 9976 19:18:40 -187.598602 0.005124 BFGS: 9977 19:18:40 -187.598128 0.008390 BFGS: 9978 19:18:41 -187.598135 0.005154 BFGS: 9979 19:18:41 -187.598597 0.008247 BFGS: 9980 19:18:42 -187.598602 0.005124 BFGS: 9981 19:18:42 -187.598128 0.008374 BFGS: 9982 19:18:42 -187.598135 0.005149 BFGS: 9983 19:18:43 -187.598597 0.008246 BFGS: 9984 19:18:43 -187.598602 0.005124 BFGS: 9985 19:18:44 -187.598128 0.008391 BFGS: 9986 19:18:44 -187.598135 0.005151 BFGS: 9987 19:18:45 -187.598597 0.008239 BFGS: 9988 19:18:45 -187.598602 0.005124 BFGS: 9989 19:18:45 -187.598128 0.008373 BFGS: 9990 19:18:46 -187.598135 0.005149 BFGS: 9991 19:18:46 -187.598597 0.008246 BFGS: 9992 19:18:47 -187.598602 0.005124 BFGS: 9993 19:18:47 -187.598128 0.008390 BFGS: 9994 19:18:47 -187.598135 0.005154 BFGS: 9995 19:18:48 -187.598597 0.008247 BFGS: 9996 19:18:48 -187.598602 0.005124 BFGS: 9997 19:18:49 -187.598128 0.008374 BFGS: 9998 19:18:49 -187.598135 0.005149 BFGS: 9999 19:18:50 -187.598597 0.008247 BFGS: 10000 19:18:50 -187.598602 0.005124 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.00396528221540718 eV/Angstrom Maximum stress component: 4.3245869678404e-05 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', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[3.33245978e-01 8.33352221e-01 9.96808139e-01] [6.66754022e-01 1.66647779e-01 3.19186105e-03] [8.76748964e-01 8.03863771e-01 9.33883760e-01] [1.23251036e-01 1.96136229e-01 6.61162395e-02] [7.30190850e-01 5.64684925e-01 8.56691231e-01] [2.69809150e-01 4.35315075e-01 1.43308769e-01] [2.72932467e-01 5.26068329e-01 8.07379494e-01] [7.27067533e-01 4.73931671e-01 1.92620506e-01] [9.69565483e-01 2.11425671e-01 7.71169261e-01] [3.04345170e-02 7.88574329e-01 2.28830739e-01] [5.07696433e-01 1.62978772e-01 7.14430373e-01] [4.92303567e-01 8.37021228e-01 2.85569627e-01] [3.56133743e-01 9.24181795e-01 6.40626261e-01] [6.43866257e-01 7.58182053e-02 3.59373739e-01] [8.57329704e-01 8.15171653e-01 5.99985564e-01] [1.42670296e-01 1.84828347e-01 4.00014436e-01] [7.24226165e-01 4.70408289e-01 5.25412501e-01] [2.75773835e-01 5.29591711e-01 4.74587499e-01] [4.46704501e-17 5.83395944e-17 2.23692579e-16] [1.00000000e+00 5.00000000e-01 2.20412151e-16] [5.91740586e-01 8.59497598e-01 8.09660814e-01] [4.08259414e-01 1.40502402e-01 1.90339186e-01] [6.29717108e-01 3.71875148e-01 7.74214067e-01] [3.70282892e-01 6.28124852e-01 2.25785933e-01] [2.27640706e-01 2.40400353e-01 5.88428167e-01] [7.72359294e-01 7.59599647e-01 4.11571833e-01] [1.96733501e-01 7.31120187e-01 6.10380271e-01] [8.03266499e-01 2.68879813e-01 3.89619729e-01]] cellpar = Cell([[5.60456478883934, -0.2683477699250556, -0.10018743163698544], [1.9000966849501248, 6.491013994214727, -0.0489998612266884], [2.0290116831266123, 2.059715375123019, 7.766202265776751]]) forces = [[ 1.19736333e-05 2.63071144e-05 -1.74542462e-05] [-1.19736333e-05 -2.63071144e-05 1.74542462e-05] [ 1.72217489e-07 5.78434749e-09 1.08413045e-07] [-1.72217489e-07 -5.78434749e-09 -1.08413045e-07] [ 3.25695312e-04 -3.59996557e-04 -8.22291457e-04] [-3.25695312e-04 3.59996557e-04 8.22291457e-04] [ 3.30286031e-08 -1.85734875e-08 6.41910397e-08] [-3.30286031e-08 1.85734875e-08 -6.41910397e-08] [ 1.85757285e-08 2.19512773e-08 -1.30004780e-07] [-1.85757285e-08 -2.19512773e-08 1.30004780e-07] [-3.49642341e-03 -3.91424141e-03 -1.30556978e-03] [ 3.49642341e-03 3.91424141e-03 1.30556978e-03] [ 3.50626076e-03 3.96528222e-03 1.32832086e-03] [-3.50626076e-03 -3.96528222e-03 -1.32832086e-03] [ 3.84477307e-07 -1.88303266e-07 -1.92263075e-07] [-3.84477307e-07 1.88303266e-07 1.92263075e-07] [ 5.50800771e-08 -6.31124989e-08 1.01898133e-07] [-5.50800771e-08 6.31124989e-08 -1.01898133e-07] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.23085168e-05 -8.37688533e-05 -1.01793401e-05] [ 3.23085168e-05 8.37688533e-05 1.01793401e-05] [ 3.26445646e-04 -3.58076646e-04 -8.23997119e-04] [-3.26445646e-04 3.58076646e-04 8.23997119e-04] [-6.48378663e-08 -7.32386234e-06 -6.49514601e-07] [ 6.48378663e-08 7.32386234e-06 6.49514601e-07] [ 1.06400226e-05 1.07544478e-05 2.12556741e-06] [-1.06400226e-05 -1.07544478e-05 -2.12556741e-06]] stress = [ 3.30433595e-05 4.20156085e-05 -1.12294250e-05 7.85269833e-06 1.98785778e-05 4.32458697e-05] energy per atom = -6.6311118943234195 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0