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 17:53:23 -179.238972 4.714299 BFGS: 1 17:53:23 -180.332953 5.529151 BFGS: 2 17:53:23 -181.165437 7.165266 BFGS: 3 17:53:23 -182.154972 5.906985 BFGS: 4 17:53:23 -182.540326 6.767616 BFGS: 5 17:53:23 -183.272262 4.501462 BFGS: 6 17:53:23 -183.693377 2.530969 BFGS: 7 17:53:23 -183.954597 2.969343 BFGS: 8 17:53:24 -184.269912 1.555611 BFGS: 9 17:53:25 -184.513307 1.468134 BFGS: 10 17:53:26 -184.717952 1.078229 BFGS: 11 17:53:26 -184.902768 1.409751 BFGS: 12 17:53:27 -185.083226 1.861500 BFGS: 13 17:53:27 -185.269857 2.246350 BFGS: 14 17:53:28 -185.447733 2.334058 BFGS: 15 17:53:28 -185.619787 2.409298 BFGS: 16 17:53:29 -185.784736 2.364598 BFGS: 17 17:53:29 -185.953189 2.204294 BFGS: 18 17:53:30 -186.103632 1.934037 BFGS: 19 17:53:30 -186.242390 1.571489 BFGS: 20 17:53:30 -186.310601 3.758586 BFGS: 21 17:53:31 -186.438915 1.373138 BFGS: 22 17:53:31 -186.567718 1.428677 BFGS: 23 17:53:31 -186.664985 2.231130 BFGS: 24 17:53:32 -186.764529 2.222310 BFGS: 25 17:53:32 -186.858076 1.767054 BFGS: 26 17:53:33 -186.934337 1.225050 BFGS: 27 17:53:33 -186.999530 0.751758 BFGS: 28 17:53:34 -187.056038 0.571320 BFGS: 29 17:53:34 -187.113714 0.686216 BFGS: 30 17:53:34 -187.165448 0.878217 BFGS: 31 17:53:35 -187.219369 0.986269 BFGS: 32 17:53:35 -187.272042 0.994548 BFGS: 33 17:53:36 -187.327239 0.893771 BFGS: 34 17:53:36 -187.382939 0.611506 BFGS: 35 17:53:36 -187.435947 0.420181 BFGS: 36 17:53:37 -187.463222 0.479118 BFGS: 37 17:53:37 -187.488876 0.584490 BFGS: 38 17:53:38 -187.500736 0.268740 BFGS: 39 17:53:38 -187.512200 0.257630 BFGS: 40 17:53:39 -187.520129 0.384460 BFGS: 41 17:53:39 -187.527765 0.413999 BFGS: 42 17:53:39 -187.538403 0.262542 BFGS: 43 17:53:40 -187.553058 0.190189 BFGS: 44 17:53:40 -187.562008 0.190932 BFGS: 45 17:53:40 -187.567414 0.152820 BFGS: 46 17:53:41 -187.575524 0.182426 BFGS: 47 17:53:41 -187.578252 0.201882 BFGS: 48 17:53:41 -187.582632 0.206372 BFGS: 49 17:53:42 -187.585061 0.165876 BFGS: 50 17:53:42 -187.588912 0.108550 BFGS: 51 17:53:43 -187.591028 0.093296 BFGS: 52 17:53:43 -187.592878 0.076966 BFGS: 53 17:53:44 -187.594950 0.061899 BFGS: 54 17:53:44 -187.594647 0.062408 BFGS: 55 17:53:44 -187.595033 0.047661 BFGS: 56 17:53:45 -187.595295 0.036566 BFGS: 57 17:53:45 -187.594656 0.041281 BFGS: 58 17:53:46 -187.595099 0.073820 BFGS: 59 17:53:46 -187.595644 0.085973 BFGS: 60 17:53:47 -187.597082 0.064195 BFGS: 61 17:53:47 -187.597612 0.036891 BFGS: 62 17:53:48 -187.598465 0.045310 BFGS: 63 17:53:48 -187.598725 0.053859 BFGS: 64 17:53:49 -187.597792 0.034363 BFGS: 65 17:53:49 -187.597839 0.016808 BFGS: 66 17:53:50 -187.597466 0.018641 BFGS: 67 17:53:50 -187.597952 0.021037 BFGS: 68 17:53:51 -187.598037 0.023949 BFGS: 69 17:53:51 -187.598507 0.010856 BFGS: 70 17:53:52 -187.597603 0.007622 BFGS: 71 17:53:52 -187.598529 0.019389 BFGS: 72 17:53:53 -187.598539 0.011852 BFGS: 73 17:53:54 -187.597641 0.009155 BFGS: 74 17:53:54 -187.598116 0.008536 BFGS: 75 17:53:54 -187.598104 0.009977 BFGS: 76 17:53:55 -187.598108 0.006500 BFGS: 77 17:53:55 -187.598575 0.004890 BFGS: 78 17:53:56 -187.598577 0.004748 BFGS: 79 17:53:57 -187.598113 0.004842 BFGS: 80 17:53:57 -187.598580 0.005160 BFGS: 81 17:53:57 -187.597660 0.010462 BFGS: 82 17:53:58 -187.598111 0.003983 BFGS: 83 17:53:58 -187.598582 0.005075 BFGS: 84 17:53:59 -187.598584 0.004312 BFGS: 85 17:53:59 -187.598585 0.003766 BFGS: 86 17:54:00 -187.598586 0.003676 BFGS: 87 17:54:00 -187.598122 0.005685 BFGS: 88 17:54:01 -187.598124 0.005658 BFGS: 89 17:54:01 -187.598594 0.004212 BFGS: 90 17:54:02 -187.598598 0.004895 BFGS: 91 17:54:02 -187.598599 0.004705 BFGS: 92 17:54:03 -187.598599 0.004002 BFGS: 93 17:54:03 -187.598131 0.005419 BFGS: 94 17:54:03 -187.598131 0.005330 BFGS: 95 17:54:04 -187.598600 0.004093 BFGS: 96 17:54:04 -187.598600 0.004080 BFGS: 97 17:54:05 -187.598601 0.003931 BFGS: 98 17:54:05 -187.598134 0.005088 BFGS: 99 17:54:05 -187.598134 0.005310 BFGS: 100 17:54:06 -187.598135 0.005866 BFGS: 101 17:54:06 -187.598603 0.004042 BFGS: 102 17:54:07 -187.598603 0.003996 BFGS: 103 17:54:07 -187.598136 0.006425 BFGS: 104 17:54:07 -187.598136 0.006157 BFGS: 105 17:54:08 -187.598604 0.005659 BFGS: 106 17:54:08 -187.598605 0.004013 BFGS: 107 17:54:08 -187.598605 0.003856 BFGS: 108 17:54:09 -187.598605 0.003714 BFGS: 109 17:54:10 -187.598135 0.006586 BFGS: 110 17:54:10 -187.598137 0.005576 BFGS: 111 17:54:10 -187.598604 0.005337 BFGS: 112 17:54:11 -187.598605 0.003950 BFGS: 113 17:54:11 -187.598135 0.006574 BFGS: 114 17:54:12 -187.598137 0.005665 BFGS: 115 17:54:12 -187.598603 0.005760 BFGS: 116 17:54:13 -187.598604 0.004185 BFGS: 117 17:54:14 -187.598133 0.007083 BFGS: 118 17:54:14 -187.598137 0.005764 BFGS: 119 17:54:15 -187.598603 0.006190 BFGS: 120 17:54:15 -187.598604 0.004322 BFGS: 121 17:54:16 -187.598133 0.007247 BFGS: 122 17:54:16 -187.598137 0.005722 BFGS: 123 17:54:17 -187.598602 0.006530 BFGS: 124 17:54:17 -187.598604 0.004469 BFGS: 125 17:54:18 -187.598132 0.007550 BFGS: 126 17:54:18 -187.598136 0.005724 BFGS: 127 17:54:19 -187.598602 0.006856 BFGS: 128 17:54:19 -187.598604 0.004574 BFGS: 129 17:54:20 -187.598132 0.007633 BFGS: 130 17:54:21 -187.598136 0.005660 BFGS: 131 17:54:21 -187.598601 0.007133 BFGS: 132 17:54:22 -187.598604 0.004695 BFGS: 133 17:54:23 -187.598131 0.007810 BFGS: 134 17:54:23 -187.598136 0.005632 BFGS: 135 17:54:24 -187.598601 0.007340 BFGS: 136 17:54:24 -187.598604 0.004766 BFGS: 137 17:54:25 -187.598131 0.007999 BFGS: 138 17:54:25 -187.598136 0.005619 BFGS: 139 17:54:26 -187.598600 0.007518 BFGS: 140 17:54:27 -187.598603 0.004829 BFGS: 141 17:54:27 -187.598130 0.008043 BFGS: 142 17:54:28 -187.598136 0.005579 BFGS: 143 17:54:28 -187.598600 0.007627 BFGS: 144 17:54:29 -187.598603 0.004877 BFGS: 145 17:54:29 -187.598130 0.008192 BFGS: 146 17:54:30 -187.598136 0.005575 BFGS: 147 17:54:30 -187.598600 0.007797 BFGS: 148 17:54:31 -187.598603 0.004922 BFGS: 149 17:54:31 -187.598130 0.008215 BFGS: 150 17:54:31 -187.598136 0.005531 BFGS: 151 17:54:32 -187.598600 0.007952 BFGS: 152 17:54:33 -187.598603 0.004979 BFGS: 153 17:54:33 -187.598129 0.008290 BFGS: 154 17:54:34 -187.598136 0.005509 BFGS: 155 17:54:34 -187.598599 0.007987 BFGS: 156 17:54:35 -187.598603 0.004998 BFGS: 157 17:54:35 -187.598129 0.008288 BFGS: 158 17:54:35 -187.598136 0.005469 BFGS: 159 17:54:36 -187.598599 0.008044 BFGS: 160 17:54:36 -187.598603 0.005028 BFGS: 161 17:54:37 -187.598129 0.008361 BFGS: 162 17:54:37 -187.598136 0.005461 BFGS: 163 17:54:38 -187.598599 0.008115 BFGS: 164 17:54:38 -187.598603 0.005046 BFGS: 165 17:54:39 -187.598129 0.008380 BFGS: 166 17:54:39 -187.598136 0.005434 BFGS: 167 17:54:40 -187.598599 0.008217 BFGS: 168 17:54:40 -187.598603 0.005076 BFGS: 169 17:54:41 -187.598129 0.008403 BFGS: 170 17:54:41 -187.598136 0.005408 BFGS: 171 17:54:42 -187.598599 0.008196 BFGS: 172 17:54:42 -187.598602 0.005080 BFGS: 173 17:54:43 -187.598129 0.008415 BFGS: 174 17:54:43 -187.598136 0.005392 BFGS: 175 17:54:44 -187.598598 0.008251 BFGS: 176 17:54:44 -187.598602 0.005095 BFGS: 177 17:54:45 -187.598128 0.008476 BFGS: 178 17:54:45 -187.598136 0.005383 BFGS: 179 17:54:45 -187.598598 0.008270 BFGS: 180 17:54:46 -187.598602 0.005104 BFGS: 181 17:54:47 -187.598128 0.008445 BFGS: 182 17:54:47 -187.598136 0.005358 BFGS: 183 17:54:47 -187.598598 0.008256 BFGS: 184 17:54:48 -187.598602 0.005104 BFGS: 185 17:54:48 -187.598128 0.008451 BFGS: 186 17:54:49 -187.598136 0.005343 BFGS: 187 17:54:49 -187.598598 0.008305 BFGS: 188 17:54:50 -187.598602 0.005118 BFGS: 189 17:54:51 -187.598128 0.008461 BFGS: 190 17:54:51 -187.598136 0.005326 BFGS: 191 17:54:52 -187.598598 0.008294 BFGS: 192 17:54:52 -187.598602 0.005118 BFGS: 193 17:54:53 -187.598128 0.008463 BFGS: 194 17:54:53 -187.598136 0.005312 BFGS: 195 17:54:54 -187.598598 0.008346 BFGS: 196 17:54:54 -187.598602 0.005128 BFGS: 197 17:54:54 -187.598128 0.008486 BFGS: 198 17:54:55 -187.598136 0.005305 BFGS: 199 17:54:55 -187.598598 0.008319 BFGS: 200 17:54:56 -187.598602 0.005123 BFGS: 201 17:54:56 -187.598128 0.008455 BFGS: 202 17:54:57 -187.598135 0.005285 BFGS: 203 17:54:57 -187.598598 0.008371 BFGS: 204 17:54:58 -187.598602 0.005139 BFGS: 205 17:54:58 -187.598128 0.008494 BFGS: 206 17:54:59 -187.598135 0.005280 BFGS: 207 17:54:59 -187.598598 0.008329 BFGS: 208 17:55:00 -187.598602 0.005128 BFGS: 209 17:55:00 -187.598128 0.008433 BFGS: 210 17:55:01 -187.598135 0.005254 BFGS: 211 17:55:01 -187.598597 0.008320 BFGS: 212 17:55:02 -187.598602 0.005133 BFGS: 213 17:55:03 -187.598128 0.008489 BFGS: 214 17:55:03 -187.598135 0.005253 BFGS: 215 17:55:04 -187.598597 0.008335 BFGS: 216 17:55:04 -187.598602 0.005135 BFGS: 217 17:55:05 -187.598128 0.008470 BFGS: 218 17:55:05 -187.598135 0.005238 BFGS: 219 17:55:06 -187.598597 0.008320 BFGS: 220 17:55:06 -187.598602 0.005134 BFGS: 221 17:55:07 -187.598128 0.008466 BFGS: 222 17:55:07 -187.598135 0.005229 BFGS: 223 17:55:08 -187.598597 0.008337 BFGS: 224 17:55:08 -187.598602 0.005138 BFGS: 225 17:55:09 -187.598128 0.008465 BFGS: 226 17:55:09 -187.598135 0.005220 BFGS: 227 17:55:10 -187.598597 0.008327 BFGS: 228 17:55:10 -187.598602 0.005137 BFGS: 229 17:55:11 -187.598128 0.008458 BFGS: 230 17:55:11 -187.598135 0.005211 BFGS: 231 17:55:12 -187.598597 0.008329 BFGS: 232 17:55:13 -187.598602 0.005137 BFGS: 233 17:55:13 -187.598128 0.008457 BFGS: 234 17:55:13 -187.598135 0.005204 BFGS: 235 17:55:14 -187.598597 0.008331 BFGS: 236 17:55:14 -187.598602 0.005138 BFGS: 237 17:55:15 -187.598128 0.008497 BFGS: 238 17:55:15 -187.598135 0.005205 BFGS: 239 17:55:16 -187.598597 0.008336 BFGS: 240 17:55:16 -187.598602 0.005140 BFGS: 241 17:55:16 -187.598128 0.008456 BFGS: 242 17:55:17 -187.598135 0.005190 BFGS: 243 17:55:17 -187.598597 0.008293 BFGS: 244 17:55:18 -187.598602 0.005130 BFGS: 245 17:55:19 -187.598128 0.008451 BFGS: 246 17:55:19 -187.598135 0.005185 BFGS: 247 17:55:20 -187.598597 0.008331 BFGS: 248 17:55:20 -187.598602 0.005140 BFGS: 249 17:55:21 -187.598128 0.008449 BFGS: 250 17:55:21 -187.598135 0.005177 BFGS: 251 17:55:22 -187.598597 0.008296 BFGS: 252 17:55:22 -187.598602 0.005133 BFGS: 253 17:55:23 -187.598128 0.008442 BFGS: 254 17:55:23 -187.598135 0.005173 BFGS: 255 17:55:24 -187.598597 0.008322 BFGS: 256 17:55:24 -187.598602 0.005139 BFGS: 257 17:55:25 -187.598128 0.008441 BFGS: 258 17:55:25 -187.598135 0.005166 BFGS: 259 17:55:26 -187.598597 0.008298 BFGS: 260 17:55:26 -187.598602 0.005134 BFGS: 261 17:55:27 -187.598128 0.008434 BFGS: 262 17:55:27 -187.598135 0.005166 BFGS: 263 17:55:27 -187.598597 0.008332 BFGS: 264 17:55:28 -187.598602 0.005140 BFGS: 265 17:55:28 -187.598128 0.008446 BFGS: 266 17:55:29 -187.598135 0.005168 BFGS: 267 17:55:30 -187.598597 0.008303 BFGS: 268 17:55:30 -187.598602 0.005132 BFGS: 269 17:55:31 -187.598128 0.008417 BFGS: 270 17:55:31 -187.598135 0.005162 BFGS: 271 17:55:32 -187.598597 0.008339 BFGS: 272 17:55:32 -187.598602 0.005143 BFGS: 273 17:55:32 -187.598128 0.008445 BFGS: 274 17:55:33 -187.598135 0.005167 BFGS: 275 17:55:34 -187.598597 0.008300 BFGS: 276 17:55:34 -187.598602 0.005132 BFGS: 277 17:55:34 -187.598128 0.008393 BFGS: 278 17:55:35 -187.598135 0.005154 BFGS: 279 17:55:35 -187.598597 0.008289 BFGS: 280 17:55:36 -187.598602 0.005135 BFGS: 281 17:55:36 -187.598128 0.008429 BFGS: 282 17:55:37 -187.598135 0.005165 BFGS: 283 17:55:37 -187.598597 0.008294 BFGS: 284 17:55:38 -187.598602 0.005131 BFGS: 285 17:55:38 -187.598128 0.008415 BFGS: 286 17:55:39 -187.598135 0.005160 BFGS: 287 17:55:39 -187.598597 0.008283 BFGS: 288 17:55:40 -187.598602 0.005131 BFGS: 289 17:55:40 -187.598128 0.008463 BFGS: 290 17:55:41 -187.598135 0.005172 BFGS: 291 17:55:41 -187.598597 0.008308 BFGS: 292 17:55:41 -187.598601 0.005137 BFGS: 293 17:55:42 -187.598128 0.008423 BFGS: 294 17:55:42 -187.598135 0.005159 BFGS: 295 17:55:43 -187.598597 0.008257 BFGS: 296 17:55:43 -187.598602 0.005125 BFGS: 297 17:55:44 -187.598128 0.008447 BFGS: 298 17:55:44 -187.598135 0.005170 BFGS: 299 17:55:45 -187.598597 0.008289 BFGS: 300 17:55:45 -187.598601 0.005127 BFGS: 301 17:55:45 -187.598128 0.008423 BFGS: 302 17:55:46 -187.598135 0.005163 BFGS: 303 17:55:46 -187.598597 0.008303 BFGS: 304 17:55:47 -187.598601 0.005135 BFGS: 305 17:55:47 -187.598128 0.008427 BFGS: 306 17:55:48 -187.598135 0.005161 BFGS: 307 17:55:48 -187.598597 0.008290 BFGS: 308 17:55:48 -187.598601 0.005134 BFGS: 309 17:55:49 -187.598128 0.008409 BFGS: 310 17:55:49 -187.598135 0.005156 BFGS: 311 17:55:50 -187.598597 0.008274 BFGS: 312 17:55:50 -187.598601 0.005131 BFGS: 313 17:55:51 -187.598128 0.008467 BFGS: 314 17:55:52 -187.598135 0.005174 BFGS: 315 17:55:52 -187.598597 0.008284 BFGS: 316 17:55:53 -187.598601 0.005124 BFGS: 317 17:55:53 -187.598128 0.008389 BFGS: 318 17:55:54 -187.598135 0.005154 BFGS: 319 17:55:54 -187.598597 0.008271 BFGS: 320 17:55:55 -187.598601 0.005130 BFGS: 321 17:55:55 -187.598128 0.008433 BFGS: 322 17:55:56 -187.598135 0.005163 BFGS: 323 17:55:56 -187.598597 0.008289 BFGS: 324 17:55:57 -187.598601 0.005133 BFGS: 325 17:55:57 -187.598128 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0.008374 BFGS: 9834 19:00:17 -187.598135 0.005149 BFGS: 9835 19:00:17 -187.598597 0.008247 BFGS: 9836 19:00:18 -187.598602 0.005124 BFGS: 9837 19:00:18 -187.598128 0.008391 BFGS: 9838 19:00:19 -187.598135 0.005151 BFGS: 9839 19:00:19 -187.598597 0.008239 BFGS: 9840 19:00:19 -187.598602 0.005124 BFGS: 9841 19:00:20 -187.598128 0.008373 BFGS: 9842 19:00:20 -187.598135 0.005149 BFGS: 9843 19:00:20 -187.598597 0.008246 BFGS: 9844 19:00:21 -187.598602 0.005124 BFGS: 9845 19:00:21 -187.598128 0.008390 BFGS: 9846 19:00:22 -187.598135 0.005154 BFGS: 9847 19:00:22 -187.598597 0.008248 BFGS: 9848 19:00:22 -187.598602 0.005124 BFGS: 9849 19:00:23 -187.598128 0.008374 BFGS: 9850 19:00:23 -187.598135 0.005149 BFGS: 9851 19:00:24 -187.598597 0.008246 BFGS: 9852 19:00:24 -187.598602 0.005124 BFGS: 9853 19:00:24 -187.598128 0.008392 BFGS: 9854 19:00:25 -187.598135 0.005151 BFGS: 9855 19:00:25 -187.598597 0.008239 BFGS: 9856 19:00:26 -187.598602 0.005124 BFGS: 9857 19:00:26 -187.598128 0.008391 BFGS: 9858 19:00:27 -187.598135 0.005151 BFGS: 9859 19:00:27 -187.598597 0.008256 BFGS: 9860 19:00:27 -187.598602 0.005126 BFGS: 9861 19:00:27 -187.598128 0.008382 BFGS: 9862 19:00:28 -187.598135 0.005151 BFGS: 9863 19:00:28 -187.598597 0.008236 BFGS: 9864 19:00:29 -187.598602 0.005121 BFGS: 9865 19:00:29 -187.598128 0.008364 BFGS: 9866 19:00:29 -187.598135 0.005149 BFGS: 9867 19:00:30 -187.598597 0.008244 BFGS: 9868 19:00:30 -187.598602 0.005124 BFGS: 9869 19:00:31 -187.598128 0.008389 BFGS: 9870 19:00:31 -187.598135 0.005154 BFGS: 9871 19:00:32 -187.598597 0.008268 BFGS: 9872 19:00:32 -187.598602 0.005127 BFGS: 9873 19:00:33 -187.598128 0.008383 BFGS: 9874 19:00:33 -187.598135 0.005150 BFGS: 9875 19:00:34 -187.598597 0.008237 BFGS: 9876 19:00:34 -187.598602 0.005121 BFGS: 9877 19:00:34 -187.598128 0.008380 BFGS: 9878 19:00:35 -187.598135 0.005151 BFGS: 9879 19:00:35 -187.598597 0.008254 BFGS: 9880 19:00:36 -187.598602 0.005126 BFGS: 9881 19:00:36 -187.598128 0.008381 BFGS: 9882 19:00:37 -187.598135 0.005150 BFGS: 9883 19:00:37 -187.598597 0.008236 BFGS: 9884 19:00:38 -187.598602 0.005121 BFGS: 9885 19:00:38 -187.598128 0.008379 BFGS: 9886 19:00:38 -187.598135 0.005151 BFGS: 9887 19:00:39 -187.598597 0.008254 BFGS: 9888 19:00:39 -187.598602 0.005126 BFGS: 9889 19:00:40 -187.598128 0.008381 BFGS: 9890 19:00:40 -187.598135 0.005150 BFGS: 9891 19:00:41 -187.598597 0.008236 BFGS: 9892 19:00:41 -187.598602 0.005124 BFGS: 9893 19:00:41 -187.598128 0.008392 BFGS: 9894 19:00:42 -187.598135 0.005152 BFGS: 9895 19:00:42 -187.598597 0.008256 BFGS: 9896 19:00:43 -187.598602 0.005126 BFGS: 9897 19:00:43 -187.598128 0.008382 BFGS: 9898 19:00:43 -187.598135 0.005150 BFGS: 9899 19:00:44 -187.598597 0.008235 BFGS: 9900 19:00:44 -187.598602 0.005120 BFGS: 9901 19:00:44 -187.598128 0.008379 BFGS: 9902 19:00:45 -187.598135 0.005151 BFGS: 9903 19:00:45 -187.598597 0.008254 BFGS: 9904 19:00:46 -187.598602 0.005126 BFGS: 9905 19:00:46 -187.598128 0.008381 BFGS: 9906 19:00:46 -187.598135 0.005150 BFGS: 9907 19:00:47 -187.598597 0.008235 BFGS: 9908 19:00:47 -187.598602 0.005121 BFGS: 9909 19:00:48 -187.598128 0.008379 BFGS: 9910 19:00:48 -187.598135 0.005151 BFGS: 9911 19:00:48 -187.598597 0.008254 BFGS: 9912 19:00:49 -187.598602 0.005126 BFGS: 9913 19:00:49 -187.598128 0.008380 BFGS: 9914 19:00:49 -187.598135 0.005150 BFGS: 9915 19:00:50 -187.598597 0.008235 BFGS: 9916 19:00:50 -187.598602 0.005121 BFGS: 9917 19:00:50 -187.598128 0.008363 BFGS: 9918 19:00:51 -187.598135 0.005149 BFGS: 9919 19:00:51 -187.598597 0.008243 BFGS: 9920 19:00:52 -187.598602 0.005124 BFGS: 9921 19:00:52 -187.598128 0.008389 BFGS: 9922 19:00:53 -187.598135 0.005154 BFGS: 9923 19:00:53 -187.598597 0.008269 BFGS: 9924 19:00:53 -187.598602 0.005127 BFGS: 9925 19:00:54 -187.598128 0.008383 BFGS: 9926 19:00:54 -187.598135 0.005150 BFGS: 9927 19:00:55 -187.598597 0.008236 BFGS: 9928 19:00:55 -187.598602 0.005121 BFGS: 9929 19:00:56 -187.598128 0.008380 BFGS: 9930 19:00:56 -187.598135 0.005151 BFGS: 9931 19:00:56 -187.598597 0.008254 BFGS: 9932 19:00:57 -187.598602 0.005126 BFGS: 9933 19:00:57 -187.598128 0.008381 BFGS: 9934 19:00:58 -187.598135 0.005150 BFGS: 9935 19:00:58 -187.598597 0.008235 BFGS: 9936 19:00:58 -187.598602 0.005121 BFGS: 9937 19:00:59 -187.598128 0.008379 BFGS: 9938 19:00:59 -187.598135 0.005151 BFGS: 9939 19:00:59 -187.598597 0.008254 BFGS: 9940 19:01:00 -187.598602 0.005126 BFGS: 9941 19:01:00 -187.598128 0.008381 BFGS: 9942 19:01:00 -187.598135 0.005150 BFGS: 9943 19:01:01 -187.598597 0.008236 BFGS: 9944 19:01:01 -187.598602 0.005121 BFGS: 9945 19:01:02 -187.598128 0.008364 BFGS: 9946 19:01:02 -187.598135 0.005149 BFGS: 9947 19:01:02 -187.598597 0.008244 BFGS: 9948 19:01:03 -187.598602 0.005124 BFGS: 9949 19:01:03 -187.598128 0.008388 BFGS: 9950 19:01:04 -187.598135 0.005153 BFGS: 9951 19:01:04 -187.598597 0.008247 BFGS: 9952 19:01:04 -187.598602 0.005124 BFGS: 9953 19:01:05 -187.598128 0.008374 BFGS: 9954 19:01:05 -187.598135 0.005149 BFGS: 9955 19:01:05 -187.598597 0.008246 BFGS: 9956 19:01:06 -187.598602 0.005124 BFGS: 9957 19:01:06 -187.598128 0.008391 BFGS: 9958 19:01:06 -187.598135 0.005151 BFGS: 9959 19:01:07 -187.598597 0.008239 BFGS: 9960 19:01:07 -187.598602 0.005124 BFGS: 9961 19:01:08 -187.598128 0.008373 BFGS: 9962 19:01:08 -187.598135 0.005149 BFGS: 9963 19:01:08 -187.598597 0.008246 BFGS: 9964 19:01:09 -187.598602 0.005124 BFGS: 9965 19:01:09 -187.598128 0.008390 BFGS: 9966 19:01:09 -187.598135 0.005154 BFGS: 9967 19:01:09 -187.598597 0.008248 BFGS: 9968 19:01:10 -187.598602 0.005124 BFGS: 9969 19:01:10 -187.598128 0.008374 BFGS: 9970 19:01:10 -187.598135 0.005149 BFGS: 9971 19:01:11 -187.598597 0.008246 BFGS: 9972 19:01:11 -187.598602 0.005124 BFGS: 9973 19:01:12 -187.598128 0.008392 BFGS: 9974 19:01:12 -187.598135 0.005151 BFGS: 9975 19:01:12 -187.598597 0.008239 BFGS: 9976 19:01:13 -187.598602 0.005124 BFGS: 9977 19:01:13 -187.598128 0.008373 BFGS: 9978 19:01:13 -187.598135 0.005149 BFGS: 9979 19:01:14 -187.598597 0.008246 BFGS: 9980 19:01:14 -187.598602 0.005124 BFGS: 9981 19:01:15 -187.598128 0.008390 BFGS: 9982 19:01:15 -187.598135 0.005154 BFGS: 9983 19:01:16 -187.598597 0.008248 BFGS: 9984 19:01:16 -187.598602 0.005124 BFGS: 9985 19:01:17 -187.598128 0.008374 BFGS: 9986 19:01:17 -187.598135 0.005149 BFGS: 9987 19:01:17 -187.598597 0.008246 BFGS: 9988 19:01:17 -187.598602 0.005124 BFGS: 9989 19:01:17 -187.598128 0.008392 BFGS: 9990 19:01:18 -187.598135 0.005151 BFGS: 9991 19:01:18 -187.598597 0.008239 BFGS: 9992 19:01:18 -187.598602 0.005124 BFGS: 9993 19:01:19 -187.598128 0.008373 BFGS: 9994 19:01:19 -187.598135 0.005149 BFGS: 9995 19:01:19 -187.598597 0.008246 BFGS: 9996 19:01:20 -187.598602 0.005124 BFGS: 9997 19:01:20 -187.598128 0.008390 BFGS: 9998 19:01:20 -187.598135 0.005154 BFGS: 9999 19:01:21 -187.598597 0.008248 BFGS: 10000 19:01:21 -187.598602 0.005124 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.003964899568561477 eV/Angstrom Maximum stress component: 4.325383440392996e-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 = [[3.33245976e-01 8.33352219e-01 9.96808139e-01] [6.66754024e-01 1.66647781e-01 3.19186117e-03] [8.76748959e-01 8.03863771e-01 9.33883764e-01] [1.23251041e-01 1.96136229e-01 6.61162361e-02] [7.30190861e-01 5.64684924e-01 8.56691224e-01] [2.69809139e-01 4.35315076e-01 1.43308776e-01] [2.72932470e-01 5.26068328e-01 8.07379494e-01] [7.27067530e-01 4.73931672e-01 1.92620506e-01] [9.69565484e-01 2.11425669e-01 7.71169261e-01] [3.04345163e-02 7.88574331e-01 2.28830739e-01] [5.07696438e-01 1.62978770e-01 7.14430368e-01] [4.92303562e-01 8.37021230e-01 2.85569632e-01] [3.56133740e-01 9.24181795e-01 6.40626261e-01] [6.43866260e-01 7.58182048e-02 3.59373739e-01] [8.57329705e-01 8.15171652e-01 5.99985565e-01] [1.42670295e-01 1.84828348e-01 4.00014435e-01] [7.24226166e-01 4.70408290e-01 5.25412500e-01] [2.75773834e-01 5.29591710e-01 4.74587500e-01] [4.46704501e-17 5.83395944e-17 2.23692579e-16] [1.20836510e-15 5.00000000e-01 2.01748218e-16] [5.91740585e-01 8.59497596e-01 8.09660816e-01] [4.08259415e-01 1.40502404e-01 1.90339184e-01] [6.29717111e-01 3.71875147e-01 7.74214064e-01] [3.70282889e-01 6.28124853e-01 2.25785936e-01] [2.27640706e-01 2.40400350e-01 5.88428166e-01] [7.72359294e-01 7.59599650e-01 4.11571834e-01] [1.96733500e-01 7.31120184e-01 6.10380272e-01] [8.03266500e-01 2.68879816e-01 3.89619728e-01]] cellpar = Cell([[5.60456477728467, -0.2683477759048681, -0.10018742311788331], [1.9000966719313972, 6.491013995050698, -0.048999835075147005], [2.029011685899774, 2.059715399880329, 7.766202303121998]]) forces = [[ 1.19415959e-05 2.63824194e-05 -1.74654390e-05] [-1.19415959e-05 -2.63824194e-05 1.74654390e-05] [ 2.63038540e-07 1.29395119e-09 1.20386033e-07] [-2.63038540e-07 -1.29395119e-09 -1.20386033e-07] [ 3.25532369e-04 -3.59967491e-04 -8.22161846e-04] [-3.25532369e-04 3.59967491e-04 8.22161846e-04] [-1.27011820e-08 -8.58184266e-08 1.57877404e-07] [ 1.27011820e-08 8.58184266e-08 -1.57877404e-07] [-2.42081479e-08 -3.43070390e-09 1.05147127e-08] [ 2.42081479e-08 3.43070390e-09 -1.05147127e-08] [-3.49643679e-03 -3.91422646e-03 -1.30553477e-03] [ 3.49643679e-03 3.91422646e-03 1.30553477e-03] [ 3.50594893e-03 3.96489957e-03 1.32846783e-03] [-3.50594893e-03 -3.96489957e-03 -1.32846783e-03] [ 2.03193351e-07 -1.48239544e-07 -2.47134294e-07] [-2.03193351e-07 1.48239544e-07 2.47134294e-07] [-7.33562289e-08 -4.52398753e-08 -3.82088417e-08] [ 7.33562289e-08 4.52398753e-08 3.82088417e-08] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.26515935e-05 -8.38226343e-05 -1.02256297e-05] [ 3.26515935e-05 8.38226343e-05 1.02256297e-05] [ 3.26390514e-04 -3.57783373e-04 -8.23258812e-04] [-3.26390514e-04 3.57783373e-04 8.23258812e-04] [ 3.51610146e-07 -8.15781491e-06 -7.08148859e-07] [-3.51610146e-07 8.15781491e-06 7.08148859e-07] [ 1.16901981e-05 1.17118984e-05 2.15159842e-06] [-1.16901981e-05 -1.17118984e-05 -2.15159842e-06]] stress = [ 3.30532306e-05 4.20302276e-05 -1.12318836e-05 7.85612545e-06 1.98872403e-05 4.32538344e-05] energy per atom = -6.631111894411823 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0