element(s): ['O', 'V'] AFLOW prototype label: A15B8_aP46_2_15i_8i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', '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', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0836', '0.7820035', '1.9029166', '83.2067', '100.8853', '71.8121', '0.56950831', '0.39957541', '0.25645894', '0.042540415', '0.58742101', '0.34339242', '0.84502347', '0.52206775', '0.15561449', '0.63344695', '0.86136875', '0.28993764', '0.42780481', '0.20574774', '0.41777194', '0.34711846', '0.43943773', '0.048201847', '0.18724892', '0.76736039', '0.18271202', '0.97687261', '0.12603518', '0.31548837', '0.76947274', '0.46672353', '0.4446216', '0.44974896', '0.91957335', '0.080340368', '0.26381489', '0.24685581', '0.21626362', '0.83722123', '0.92311288', '0.47586122', '0.93920767', '0.81777898', '0.97775375', '0.75811335', '0.085831415', '0.10656488', '0.34982743', '0.73977547', '0.39135014', '0.72761079', '0.77606333', '0.051113168', '0.22776243', '0.77127308', '0.04737429', '0.52749953', '0.12967365', '0.18706426', '0.030873118', '0.1381377', '0.17756825', '0.30984952', '0.49382427', '0.30606879', '0.81998878', '0.47576369', '0.3129773', '0.09379147', '0.83964708', '0.43753581', '0.59505869', '0.830266', '0.44007609'] 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', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] representative atom coordinates = [[0.56950831 0.39957541 0.25645894] [0.04254041 0.58742101 0.34339242] [0.84502347 0.52206775 0.15561449] [0.63344695 0.86136875 0.28993764] [0.42780481 0.20574774 0.41777194] [0.34711846 0.43943773 0.04820185] [0.18724892 0.76736039 0.18271202] [0.97687261 0.12603518 0.31548837] [0.76947274 0.46672353 0.4446216 ] [0.44974896 0.91957335 0.08034037] [0.26381489 0.24685581 0.21626362] [0.83722123 0.92311288 0.47586122] [0.93920767 0.81777898 0.97775375] [0.75811335 0.08583141 0.10656488] [0.34982743 0.73977547 0.39135014] [0.72761079 0.77606333 0.05111317] [0.22776243 0.77127308 0.04737429] [0.52749953 0.12967365 0.18706426] [0.03087312 0.1381377 0.17756825] [0.30984952 0.49382427 0.30606879] [0.81998878 0.47576369 0.3129773 ] [0.09379147 0.83964708 0.43753581] [0.59505869 0.830266 0.44007609]] spacegroup = 2 cell = [[7.0836, 0, 0], [1.7290366962937, 5.2626404459045, 0], [-2.5455159865979, 2.5146404334188, 12.995916747294]] ========================================= Step Time Energy fmax BFGS: 0 15:53:14 -293.462607 6.014227 BFGS: 1 15:53:14 -294.880325 3.662464 BFGS: 2 15:53:14 -295.635182 5.959943 BFGS: 3 15:53:14 -296.480818 5.474894 BFGS: 4 15:53:14 -297.491177 8.130315 BFGS: 5 15:53:14 -298.571644 4.364720 BFGS: 6 15:53:14 -298.959417 2.619139 BFGS: 7 15:53:14 -299.293889 1.764759 BFGS: 8 15:53:15 -299.656756 1.725158 BFGS: 9 15:53:15 -299.924893 1.482388 BFGS: 10 15:53:15 -300.149862 1.349857 BFGS: 11 15:53:15 -300.338895 1.261741 BFGS: 12 15:53:15 -300.506989 1.123745 BFGS: 13 15:53:15 -300.664115 1.027479 BFGS: 14 15:53:15 -300.810510 0.932286 BFGS: 15 15:53:15 -300.953379 0.852991 BFGS: 16 15:53:15 -301.092909 0.800132 BFGS: 17 15:53:15 -301.230182 0.763959 BFGS: 18 15:53:15 -301.370488 0.788099 BFGS: 19 15:53:15 -301.506421 0.840899 BFGS: 20 15:53:16 -301.644740 0.886853 BFGS: 21 15:53:16 -301.782972 0.926965 BFGS: 22 15:53:16 -301.918293 0.999589 BFGS: 23 15:53:16 -302.056120 1.052073 BFGS: 24 15:53:16 -302.189339 1.038697 BFGS: 25 15:53:16 -302.323648 1.148217 BFGS: 26 15:53:16 -302.452704 1.055905 BFGS: 27 15:53:16 -302.583144 1.093663 BFGS: 28 15:53:16 -302.708029 1.080354 BFGS: 29 15:53:16 -302.834541 1.083866 BFGS: 30 15:53:16 -302.958700 1.083126 BFGS: 31 15:53:17 -303.079120 1.086332 BFGS: 32 15:53:17 -303.198642 1.083928 BFGS: 33 15:53:17 -303.314850 1.087448 BFGS: 34 15:53:17 -303.430549 1.063826 BFGS: 35 15:53:17 -303.536352 1.049023 BFGS: 36 15:53:17 -303.643003 1.000553 BFGS: 37 15:53:17 -303.742866 0.955452 BFGS: 38 15:53:17 -303.838219 0.890112 BFGS: 39 15:53:17 -303.928141 0.819102 BFGS: 40 15:53:17 -304.011204 0.726577 BFGS: 41 15:53:17 -304.083114 0.640840 BFGS: 42 15:53:18 -304.146463 0.556274 BFGS: 43 15:53:18 -304.202984 0.470873 BFGS: 44 15:53:18 -304.258898 0.440444 BFGS: 45 15:53:18 -304.312819 0.445104 BFGS: 46 15:53:18 -304.365249 0.435190 BFGS: 47 15:53:18 -304.418171 0.404792 BFGS: 48 15:53:18 -304.472236 0.349701 BFGS: 49 15:53:18 -304.519074 0.384271 BFGS: 50 15:53:18 -304.573924 0.409866 BFGS: 51 15:53:18 -304.618055 0.343315 BFGS: 52 15:53:18 -304.659255 0.283285 BFGS: 53 15:53:19 -304.697149 0.254574 BFGS: 54 15:53:19 -304.733412 0.291581 BFGS: 55 15:53:19 -304.762605 0.274917 BFGS: 56 15:53:19 -304.787766 0.257930 BFGS: 57 15:53:19 -304.814076 0.272159 BFGS: 58 15:53:19 -304.833625 0.241137 BFGS: 59 15:53:19 -304.853264 0.225208 BFGS: 60 15:53:19 -304.869033 0.200064 BFGS: 61 15:53:19 -304.885753 0.159937 BFGS: 62 15:53:19 -304.896457 0.271373 BFGS: 63 15:53:19 -304.904544 0.164482 BFGS: 64 15:53:19 -304.914994 0.146148 BFGS: 65 15:53:20 -304.922904 0.149956 BFGS: 66 15:53:20 -304.927288 0.164985 BFGS: 67 15:53:20 -304.931962 0.157615 BFGS: 68 15:53:20 -304.936171 0.126031 BFGS: 69 15:53:20 -304.939560 0.097437 BFGS: 70 15:53:20 -304.943681 0.121089 BFGS: 71 15:53:21 -304.946720 0.119917 BFGS: 72 15:53:21 -304.952346 0.093712 BFGS: 73 15:53:21 -304.953515 0.070998 BFGS: 74 15:53:21 -304.955355 0.058890 BFGS: 75 15:53:22 -304.953542 0.053800 BFGS: 76 15:53:22 -304.957833 0.055795 BFGS: 77 15:53:22 -304.956532 0.044075 BFGS: 78 15:53:22 -304.957014 0.035405 BFGS: 79 15:53:22 -304.957509 0.031163 BFGS: 80 15:53:22 -304.958332 0.034286 BFGS: 81 15:53:23 -304.960434 0.082555 BFGS: 82 15:53:23 -304.957957 0.080864 BFGS: 83 15:53:23 -304.959588 0.043723 BFGS: 84 15:53:23 -304.958919 0.028547 BFGS: 85 15:53:23 -304.959665 0.058252 BFGS: 86 15:53:23 -304.960956 0.041968 BFGS: 87 15:53:24 -304.960435 0.021477 BFGS: 88 15:53:24 -304.960189 0.048913 BFGS: 89 15:53:24 -304.959605 0.027097 BFGS: 90 15:53:25 -304.960633 0.020206 BFGS: 91 15:53:25 -304.961289 0.034401 BFGS: 92 15:53:26 -304.961324 0.022739 BFGS: 93 15:53:26 -304.960366 0.030890 BFGS: 94 15:53:26 -304.960381 0.027363 BFGS: 95 15:53:27 -304.962283 0.052719 BFGS: 96 15:53:27 -304.960403 0.024780 BFGS: 97 15:53:27 -304.961396 0.027532 BFGS: 98 15:53:28 -304.960429 0.025672 BFGS: 99 15:53:28 -304.961428 0.027587 BFGS: 100 15:53:28 -304.960458 0.025646 BFGS: 101 15:53:28 -304.961444 0.026416 BFGS: 102 15:53:29 -304.960486 0.035370 BFGS: 103 15:53:29 -304.960502 0.028016 BFGS: 104 15:53:29 -304.962095 0.042944 BFGS: 105 15:53:29 -304.961524 0.021961 BFGS: 106 15:53:30 -304.961032 0.028342 BFGS: 107 15:53:30 -304.961042 0.028272 BFGS: 108 15:53:30 -304.961595 0.022750 BFGS: 109 15:53:30 -304.961052 0.022911 BFGS: 110 15:53:31 -304.960580 0.027466 BFGS: 111 15:53:31 -304.961059 0.027842 BFGS: 112 15:53:31 -304.962162 0.022820 BFGS: 113 15:53:31 -304.961058 0.021748 BFGS: 114 15:53:32 -304.961061 0.028382 BFGS: 115 15:53:32 -304.961068 0.021681 BFGS: 116 15:53:32 -304.961070 0.029276 BFGS: 117 15:53:33 -304.961074 0.030904 BFGS: 118 15:53:33 -304.961075 0.019895 BFGS: 119 15:53:33 -304.961073 0.020600 BFGS: 120 15:53:33 -304.961579 0.020538 BFGS: 121 15:53:34 -304.961686 0.029842 BFGS: 122 15:53:34 -304.961079 0.029997 BFGS: 123 15:53:34 -304.961081 0.030038 BFGS: 124 15:53:34 -304.961588 0.021760 BFGS: 125 15:53:35 -304.961589 0.021709 BFGS: 126 15:53:35 -304.961691 0.021978 BFGS: 127 15:53:35 -304.961085 0.021832 BFGS: 128 15:53:35 -304.961592 0.021635 BFGS: 129 15:53:36 -304.961085 0.029586 BFGS: 130 15:53:36 -304.961088 0.028942 BFGS: 131 15:53:37 -304.962176 0.023067 BFGS: 132 15:53:37 -304.961589 0.022335 BFGS: 133 15:53:37 -304.961087 0.029252 BFGS: 134 15:53:38 -304.961092 0.028785 BFGS: 135 15:53:38 -304.961090 0.022370 BFGS: 136 15:53:39 -304.961092 0.022190 BFGS: 137 15:53:39 -304.960596 0.029691 BFGS: 138 15:53:39 -304.961088 0.028848 BFGS: 139 15:53:40 -304.962141 0.023532 BFGS: 140 15:53:40 -304.962193 0.022708 BFGS: 141 15:53:41 -304.960567 0.030265 BFGS: 142 15:53:41 -304.961086 0.028993 BFGS: 143 15:53:41 -304.962118 0.024358 BFGS: 144 15:53:42 -304.962188 0.022848 BFGS: 145 15:53:42 -304.959911 0.030457 BFGS: 146 15:53:43 -304.961088 0.029040 BFGS: 147 15:53:43 -304.962134 0.024541 BFGS: 148 15:53:43 -304.961579 0.022847 BFGS: 149 15:53:44 -304.960590 0.029641 BFGS: 150 15:53:44 -304.961094 0.028706 BFGS: 151 15:53:44 -304.961083 0.022900 BFGS: 152 15:53:45 -304.961091 0.022467 BFGS: 153 15:53:45 -304.960557 0.030275 BFGS: 154 15:53:46 -304.961085 0.028990 BFGS: 155 15:53:46 -304.962072 0.025892 BFGS: 156 15:53:47 -304.962177 0.023416 BFGS: 157 15:53:47 -304.959873 0.030957 BFGS: 158 15:53:48 -304.961089 0.028986 BFGS: 159 15:53:48 -304.962091 0.025996 BFGS: 160 15:53:49 -304.962178 0.023420 BFGS: 161 15:53:49 -304.959862 0.031140 BFGS: 162 15:53:50 -304.960613 0.029081 BFGS: 163 15:53:50 -304.962067 0.026927 BFGS: 164 15:53:51 -304.962172 0.023675 BFGS: 165 15:53:51 -304.959851 0.031315 BFGS: 166 15:53:51 -304.960614 0.029062 BFGS: 167 15:53:52 -304.962054 0.027396 BFGS: 168 15:53:52 -304.962168 0.023854 BFGS: 169 15:53:52 -304.959842 0.031525 BFGS: 170 15:53:52 -304.960615 0.029047 BFGS: 171 15:53:53 -304.962042 0.027761 BFGS: 172 15:53:53 -304.962165 0.024015 BFGS: 173 15:53:54 -304.959833 0.031750 BFGS: 174 15:53:55 -304.961090 0.029033 BFGS: 175 15:53:55 -304.962052 0.027400 BFGS: 176 15:53:55 -304.961557 0.023944 BFGS: 177 15:53:56 -304.960543 0.030622 BFGS: 178 15:53:56 -304.961095 0.022186 BFGS: 179 15:53:56 -304.960607 0.029169 BFGS: 180 15:53:57 -304.961094 0.028676 BFGS: 181 15:53:57 -304.961092 0.022682 BFGS: 182 15:53:57 -304.961097 0.022335 BFGS: 183 15:53:58 -304.960522 0.031558 BFGS: 184 15:53:58 -304.960602 0.029247 BFGS: 185 15:53:59 -304.961981 0.029148 BFGS: 186 15:54:00 -304.962158 0.024592 BFGS: 187 15:54:00 -304.959810 0.032846 BFGS: 188 15:54:00 -304.961090 0.028961 BFGS: 189 15:54:01 -304.962019 0.028602 BFGS: 190 15:54:02 -304.962158 0.024542 BFGS: 191 15:54:02 -304.959793 0.033160 BFGS: 192 15:54:03 -304.960613 0.029121 BFGS: 193 15:54:03 -304.961979 0.029889 BFGS: 194 15:54:03 -304.962149 0.024888 BFGS: 195 15:54:04 -304.959783 0.033363 BFGS: 196 15:54:04 -304.961089 0.029107 BFGS: 197 15:54:05 -304.961993 0.029560 BFGS: 198 15:54:05 -304.962152 0.024774 BFGS: 199 15:54:05 -304.959775 0.033594 BFGS: 200 15:54:06 -304.960613 0.029203 BFGS: 201 15:54:06 -304.961956 0.030692 BFGS: 202 15:54:07 -304.962144 0.025122 BFGS: 203 15:54:07 -304.959769 0.033764 BFGS: 204 15:54:07 -304.960615 0.029147 BFGS: 205 15:54:08 -304.962424 0.031078 BFGS: 206 15:54:08 -304.962142 0.025205 BFGS: 207 15:54:09 -304.959788 0.033358 BFGS: 208 15:54:09 -304.961092 0.029032 BFGS: 209 15:54:09 -304.961549 0.024936 BFGS: 210 15:54:10 -304.961587 0.023034 BFGS: 211 15:54:10 -304.959789 0.033578 BFGS: 212 15:54:11 -304.960595 0.029763 BFGS: 213 15:54:12 -304.962418 0.031480 BFGS: 214 15:54:12 -304.961538 0.025069 BFGS: 215 15:54:12 -304.960480 0.032366 BFGS: 216 15:54:12 -304.961097 0.028714 BFGS: 217 15:54:13 -304.962154 0.025244 BFGS: 218 15:54:13 -304.961585 0.023255 BFGS: 219 15:54:14 -304.960484 0.032441 BFGS: 220 15:54:14 -304.960603 0.029468 BFGS: 221 15:54:14 -304.962807 0.044133 BFGS: 222 15:54:15 -304.962131 0.025682 BFGS: 223 15:54:15 -304.960433 0.033218 BFGS: 224 15:54:15 -304.960620 0.028921 BFGS: 225 15:54:16 -304.962134 0.026122 BFGS: 226 15:54:16 -304.961580 0.023482 BFGS: 227 15:54:16 -304.960458 0.033138 BFGS: 228 15:54:17 -304.960601 0.029588 BFGS: 229 15:54:17 -304.962783 0.044672 BFGS: 230 15:54:17 -304.962127 0.025912 BFGS: 231 15:54:18 -304.960424 0.033595 BFGS: 232 15:54:18 -304.961095 0.028922 BFGS: 233 15:54:19 -304.961530 0.025816 BFGS: 234 15:54:19 -304.961581 0.023402 BFGS: 235 15:54:19 -304.960388 0.034779 BFGS: 236 15:54:20 -304.960588 0.030017 BFGS: 237 15:54:20 -304.962759 0.044763 BFGS: 238 15:54:21 -304.962126 0.026037 BFGS: 239 15:54:21 -304.960409 0.034182 BFGS: 240 15:54:21 -304.960618 0.029012 BFGS: 241 15:54:22 -304.962750 0.044749 BFGS: 242 15:54:22 -304.962111 0.026596 BFGS: 243 15:54:23 -304.960409 0.034248 BFGS: 244 15:54:23 -304.961096 0.028875 BFGS: 245 15:54:23 -304.961520 0.026262 BFGS: 246 15:54:24 -304.961577 0.023618 BFGS: 247 15:54:24 -304.960370 0.035447 BFGS: 248 15:54:24 -304.960587 0.030097 BFGS: 249 15:54:25 -304.962731 0.044859 BFGS: 250 15:54:25 -304.962121 0.026348 BFGS: 251 15:54:26 -304.960394 0.034754 BFGS: 252 15:54:26 -304.960618 0.029055 BFGS: 253 15:54:26 -304.962725 0.044844 BFGS: 254 15:54:27 -304.962106 0.026893 BFGS: 255 15:54:27 -304.959752 0.034764 BFGS: 256 15:54:27 -304.961097 0.028839 BFGS: 257 15:54:28 -304.961516 0.026505 BFGS: 258 15:54:28 -304.961574 0.023758 BFGS: 259 15:54:28 -304.960354 0.035894 BFGS: 260 15:54:28 -304.960585 0.030161 BFGS: 261 15:54:29 -304.962708 0.044970 BFGS: 262 15:54:29 -304.962116 0.026589 BFGS: 263 15:54:30 -304.960382 0.035135 BFGS: 264 15:54:30 -304.960618 0.029072 BFGS: 265 15:54:30 -304.962702 0.044963 BFGS: 266 15:54:31 -304.962101 0.027151 BFGS: 267 15:54:31 -304.959740 0.035138 BFGS: 268 15:54:31 -304.961097 0.028845 BFGS: 269 15:54:31 -304.961509 0.026817 BFGS: 270 15:54:32 -304.961572 0.023883 BFGS: 271 15:54:32 -304.959698 0.036323 BFGS: 272 15:54:32 -304.960585 0.030190 BFGS: 273 15:54:33 -304.962753 0.044829 BFGS: 274 15:54:33 -304.961511 0.026467 BFGS: 275 15:54:34 -304.960424 0.034243 BFGS: 276 15:54:34 -304.961099 0.028732 BFGS: 277 15:54:35 -304.962116 0.026937 BFGS: 278 15:54:35 -304.961572 0.023949 BFGS: 279 15:54:35 -304.960394 0.035183 BFGS: 280 15:54:35 -304.960592 0.029923 BFGS: 281 15:54:36 -304.962835 0.051237 BFGS: 282 15:54:36 -304.962107 0.027130 BFGS: 283 15:54:37 -304.960380 0.035555 BFGS: 284 15:54:37 -304.960621 0.028931 BFGS: 285 15:54:37 -304.962088 0.028054 BFGS: 286 15:54:37 -304.961565 0.024292 BFGS: 287 15:54:38 -304.960372 0.035815 BFGS: 288 15:54:38 -304.960591 0.029968 BFGS: 289 15:54:38 -304.962816 0.051686 BFGS: 290 15:54:39 -304.962103 0.027307 BFGS: 291 15:54:39 -304.960375 0.035790 BFGS: 292 15:54:39 -304.960621 0.028930 BFGS: 293 15:54:40 -304.962080 0.028357 BFGS: 294 15:54:40 -304.961562 0.024420 BFGS: 295 15:54:41 -304.960358 0.036219 BFGS: 296 15:54:41 -304.960590 0.030028 BFGS: 297 15:54:42 -304.962798 0.052094 BFGS: 298 15:54:42 -304.961490 0.027466 BFGS: 299 15:54:43 -304.960401 0.035260 BFGS: 300 15:54:43 -304.961097 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8617 16:26:09 -304.960646 0.048199 BFGS: 8618 16:26:09 -304.960570 0.031410 BFGS: 8619 16:26:10 -304.961149 0.055957 BFGS: 8620 16:26:10 -304.961386 0.032413 BFGS: 8621 16:26:10 -304.960053 0.047793 BFGS: 8622 16:26:10 -304.961048 0.031312 BFGS: 8623 16:26:10 -304.960714 0.054801 BFGS: 8624 16:26:10 -304.961392 0.032170 BFGS: 8625 16:26:10 -304.960649 0.048193 BFGS: 8626 16:26:10 -304.960569 0.031480 BFGS: 8627 16:26:10 -304.960670 0.055887 BFGS: 8628 16:26:10 -304.961386 0.032426 BFGS: 8629 16:26:11 -304.960038 0.048214 BFGS: 8630 16:26:11 -304.960571 0.031416 BFGS: 8631 16:26:11 -304.961105 0.055921 BFGS: 8632 16:26:11 -304.961387 0.032404 BFGS: 8633 16:26:11 -304.960050 0.047862 BFGS: 8634 16:26:11 -304.960573 0.031322 BFGS: 8635 16:26:11 -304.961149 0.055936 BFGS: 8636 16:26:11 -304.961385 0.032457 BFGS: 8637 16:26:11 -304.960663 0.047811 BFGS: 8638 16:26:11 -304.961048 0.031295 BFGS: 8639 16:26:11 -304.960713 0.054793 BFGS: 8640 16:26:12 -304.961392 0.032178 BFGS: 8641 16:26:12 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8690 16:26:16 -304.961048 0.031294 BFGS: 8691 16:26:17 -304.960670 0.054780 BFGS: 8692 16:26:17 -304.961392 0.032171 BFGS: 8693 16:26:17 -304.960037 0.048154 BFGS: 8694 16:26:17 -304.960569 0.031494 BFGS: 8695 16:26:17 -304.960671 0.055943 BFGS: 8696 16:26:17 -304.961386 0.032422 BFGS: 8697 16:26:17 -304.960648 0.048219 BFGS: 8698 16:26:17 -304.960571 0.031416 BFGS: 8699 16:26:17 -304.961149 0.055938 BFGS: 8700 16:26:17 -304.961386 0.032410 BFGS: 8701 16:26:17 -304.960053 0.047855 BFGS: 8702 16:26:17 -304.961048 0.031323 BFGS: 8703 16:26:18 -304.960711 0.054845 BFGS: 8704 16:26:18 -304.961392 0.032202 BFGS: 8705 16:26:18 -304.960649 0.048230 BFGS: 8706 16:26:18 -304.960569 0.031463 BFGS: 8707 16:26:18 -304.960670 0.055917 BFGS: 8708 16:26:18 -304.961386 0.032439 BFGS: 8709 16:26:18 -304.960038 0.048224 BFGS: 8710 16:26:18 -304.960571 0.031407 BFGS: 8711 16:26:18 -304.960626 0.055898 BFGS: 8712 16:26:18 -304.961385 0.032456 BFGS: 8713 16:26:18 -304.960037 0.048225 BFGS: 8714 16:26:18 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0.047822 BFGS: 9834 16:28:14 -304.961048 0.031322 BFGS: 9835 16:28:15 -304.960714 0.054825 BFGS: 9836 16:28:15 -304.961392 0.032165 BFGS: 9837 16:28:15 -304.960039 0.048172 BFGS: 9838 16:28:15 -304.960569 0.031488 BFGS: 9839 16:28:15 -304.960670 0.055930 BFGS: 9840 16:28:15 -304.961386 0.032425 BFGS: 9841 16:28:15 -304.960648 0.048215 BFGS: 9842 16:28:15 -304.960571 0.031412 BFGS: 9843 16:28:15 -304.961146 0.055979 BFGS: 9844 16:28:15 -304.961386 0.032442 BFGS: 9845 16:28:15 -304.960053 0.047863 BFGS: 9846 16:28:15 -304.961048 0.031299 BFGS: 9847 16:28:15 -304.960670 0.054793 BFGS: 9848 16:28:16 -304.961392 0.032172 BFGS: 9849 16:28:16 -304.960648 0.048168 BFGS: 9850 16:28:16 -304.960569 0.031489 BFGS: 9851 16:28:16 -304.960670 0.055943 BFGS: 9852 16:28:16 -304.961386 0.032422 BFGS: 9853 16:28:16 -304.960038 0.048215 BFGS: 9854 16:28:16 -304.960571 0.031416 BFGS: 9855 16:28:16 -304.961150 0.055903 BFGS: 9856 16:28:16 -304.961387 0.032403 BFGS: 9857 16:28:16 -304.960053 0.047859 BFGS: 9858 16:28:17 -304.961048 0.031320 BFGS: 9859 16:28:17 -304.960669 0.054780 BFGS: 9860 16:28:17 -304.961392 0.032159 BFGS: 9861 16:28:17 -304.960647 0.048150 BFGS: 9862 16:28:17 -304.960569 0.031494 BFGS: 9863 16:28:17 -304.960670 0.055971 BFGS: 9864 16:28:17 -304.961386 0.032418 BFGS: 9865 16:28:17 -304.960037 0.048175 BFGS: 9866 16:28:17 -304.960570 0.031401 BFGS: 9867 16:28:18 -304.961150 0.055906 BFGS: 9868 16:28:18 -304.961387 0.032413 BFGS: 9869 16:28:18 -304.960663 0.047808 BFGS: 9870 16:28:19 -304.961048 0.031304 BFGS: 9871 16:28:19 -304.960669 0.054782 BFGS: 9872 16:28:19 -304.961392 0.032166 BFGS: 9873 16:28:19 -304.960037 0.048145 BFGS: 9874 16:28:19 -304.960569 0.031494 BFGS: 9875 16:28:19 -304.960671 0.055934 BFGS: 9876 16:28:19 -304.961386 0.032419 BFGS: 9877 16:28:20 -304.960648 0.048214 BFGS: 9878 16:28:20 -304.960571 0.031416 BFGS: 9879 16:28:20 -304.961149 0.055935 BFGS: 9880 16:28:20 -304.961386 0.032408 BFGS: 9881 16:28:20 -304.960051 0.047858 BFGS: 9882 16:28:20 -304.960573 0.031306 BFGS: 9883 16:28:20 -304.961149 0.055868 BFGS: 9884 16:28:20 -304.961385 0.032458 BFGS: 9885 16:28:20 -304.960053 0.047816 BFGS: 9886 16:28:21 -304.961048 0.031296 BFGS: 9887 16:28:21 -304.960670 0.054770 BFGS: 9888 16:28:21 -304.961392 0.032172 BFGS: 9889 16:28:21 -304.960648 0.048173 BFGS: 9890 16:28:21 -304.960569 0.031490 BFGS: 9891 16:28:21 -304.960670 0.055933 BFGS: 9892 16:28:21 -304.961386 0.032422 BFGS: 9893 16:28:22 -304.960038 0.048209 BFGS: 9894 16:28:22 -304.960571 0.031420 BFGS: 9895 16:28:22 -304.961149 0.055931 BFGS: 9896 16:28:22 -304.961387 0.032407 BFGS: 9897 16:28:22 -304.960053 0.047868 BFGS: 9898 16:28:22 -304.961048 0.031324 BFGS: 9899 16:28:23 -304.960711 0.054841 BFGS: 9900 16:28:23 -304.961392 0.032202 BFGS: 9901 16:28:23 -304.960649 0.048237 BFGS: 9902 16:28:23 -304.960569 0.031464 BFGS: 9903 16:28:23 -304.960670 0.055906 BFGS: 9904 16:28:23 -304.961386 0.032437 BFGS: 9905 16:28:23 -304.960038 0.048230 BFGS: 9906 16:28:24 -304.960571 0.031408 BFGS: 9907 16:28:24 -304.961105 0.055897 BFGS: 9908 16:28:24 -304.961387 0.032405 BFGS: 9909 16:28:24 -304.960662 0.047842 BFGS: 9910 16:28:24 -304.961048 0.031327 BFGS: 9911 16:28:24 -304.960713 0.054824 BFGS: 9912 16:28:24 -304.961392 0.032163 BFGS: 9913 16:28:24 -304.960038 0.048181 BFGS: 9914 16:28:24 -304.960569 0.031487 BFGS: 9915 16:28:24 -304.960670 0.055904 BFGS: 9916 16:28:24 -304.961386 0.032419 BFGS: 9917 16:28:24 -304.960647 0.048202 BFGS: 9918 16:28:25 -304.960570 0.031395 BFGS: 9919 16:28:25 -304.960626 0.055888 BFGS: 9920 16:28:25 -304.961385 0.032461 BFGS: 9921 16:28:25 -304.960037 0.048159 BFGS: 9922 16:28:25 -304.960571 0.031406 BFGS: 9923 16:28:25 -304.961150 0.055962 BFGS: 9924 16:28:25 -304.961386 0.032409 BFGS: 9925 16:28:25 -304.960053 0.047834 BFGS: 9926 16:28:25 -304.961048 0.031318 BFGS: 9927 16:28:25 -304.960714 0.054769 BFGS: 9928 16:28:25 -304.961392 0.032164 BFGS: 9929 16:28:25 -304.960649 0.048195 BFGS: 9930 16:28:26 -304.960569 0.031487 BFGS: 9931 16:28:26 -304.960670 0.055899 BFGS: 9932 16:28:26 -304.961386 0.032424 BFGS: 9933 16:28:26 -304.960037 0.048246 BFGS: 9934 16:28:26 -304.960570 0.031404 BFGS: 9935 16:28:26 -304.961105 0.055876 BFGS: 9936 16:28:26 -304.961387 0.032408 BFGS: 9937 16:28:26 -304.960662 0.047804 BFGS: 9938 16:28:26 -304.961047 0.031318 BFGS: 9939 16:28:26 -304.960714 0.054832 BFGS: 9940 16:28:27 -304.961392 0.032167 BFGS: 9941 16:28:27 -304.960038 0.048171 BFGS: 9942 16:28:27 -304.960569 0.031485 BFGS: 9943 16:28:27 -304.960671 0.055887 BFGS: 9944 16:28:27 -304.961386 0.032423 BFGS: 9945 16:28:28 -304.960038 0.048230 BFGS: 9946 16:28:28 -304.960571 0.031418 BFGS: 9947 16:28:28 -304.961149 0.055919 BFGS: 9948 16:28:28 -304.961387 0.032409 BFGS: 9949 16:28:29 -304.960663 0.047876 BFGS: 9950 16:28:29 -304.961048 0.031316 BFGS: 9951 16:28:29 -304.960668 0.054792 BFGS: 9952 16:28:29 -304.961392 0.032163 BFGS: 9953 16:28:29 -304.960037 0.048138 BFGS: 9954 16:28:30 -304.960569 0.031499 BFGS: 9955 16:28:30 -304.960668 0.056014 BFGS: 9956 16:28:30 -304.961386 0.032453 BFGS: 9957 16:28:30 -304.960649 0.048245 BFGS: 9958 16:28:31 -304.960571 0.031394 BFGS: 9959 16:28:31 -304.961149 0.055951 BFGS: 9960 16:28:31 -304.961386 0.032421 BFGS: 9961 16:28:31 -304.960053 0.047835 BFGS: 9962 16:28:31 -304.960573 0.031309 BFGS: 9963 16:28:32 -304.961149 0.055891 BFGS: 9964 16:28:32 -304.961385 0.032454 BFGS: 9965 16:28:32 -304.960053 0.047849 BFGS: 9966 16:28:32 -304.961048 0.031303 BFGS: 9967 16:28:32 -304.960670 0.054752 BFGS: 9968 16:28:33 -304.961392 0.032166 BFGS: 9969 16:28:33 -304.960646 0.048194 BFGS: 9970 16:28:33 -304.960569 0.031482 BFGS: 9971 16:28:33 -304.960671 0.055903 BFGS: 9972 16:28:34 -304.961386 0.032425 BFGS: 9973 16:28:34 -304.960038 0.048180 BFGS: 9974 16:28:34 -304.960571 0.031407 BFGS: 9975 16:28:34 -304.961149 0.055913 BFGS: 9976 16:28:34 -304.961387 0.032408 BFGS: 9977 16:28:35 -304.960663 0.047847 BFGS: 9978 16:28:35 -304.961048 0.031312 BFGS: 9979 16:28:35 -304.960669 0.054764 BFGS: 9980 16:28:35 -304.961392 0.032162 BFGS: 9981 16:28:35 -304.960037 0.048149 BFGS: 9982 16:28:36 -304.960569 0.031501 BFGS: 9983 16:28:36 -304.960671 0.055954 BFGS: 9984 16:28:36 -304.961386 0.032419 BFGS: 9985 16:28:36 -304.960038 0.048233 BFGS: 9986 16:28:36 -304.960571 0.031419 BFGS: 9987 16:28:36 -304.961148 0.055942 BFGS: 9988 16:28:36 -304.961386 0.032408 BFGS: 9989 16:28:36 -304.960662 0.047837 BFGS: 9990 16:28:36 -304.960573 0.031299 BFGS: 9991 16:28:36 -304.961149 0.055884 BFGS: 9992 16:28:36 -304.961385 0.032462 BFGS: 9993 16:28:36 -304.960053 0.047798 BFGS: 9994 16:28:37 -304.961048 0.031293 BFGS: 9995 16:28:37 -304.960670 0.054773 BFGS: 9996 16:28:37 -304.961392 0.032171 BFGS: 9997 16:28:37 -304.960647 0.048163 BFGS: 9998 16:28:37 -304.960569 0.031489 BFGS: 9999 16:28:38 -304.960670 0.055936 BFGS: 10000 16:28:38 -304.961386 0.032421 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.02454633005105402 eV/Angstrom Maximum stress component: 0.0006474024079680346 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', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.59659588 0.33862773 0.26477463] [0.40340412 0.66137227 0.73522537] [0.08020918 0.5637984 0.34682433] [0.91979082 0.4362016 0.65317567] [0.91545346 0.4442826 0.17256765] [0.08454654 0.5557174 0.82743235] [0.6504479 0.78568866 0.30009223] [0.3495521 0.21431134 0.69990777] [0.45345723 0.18050644 0.43206875] [0.54654277 0.81949356 0.56793125] [0.37854337 0.35029639 0.05828316] [0.62145663 0.64970361 0.94171684] [0.24035082 0.75700058 0.19000986] [0.75964918 0.24299942 0.80999014] [0.99497838 0.09850959 0.31160285] [0.00502162 0.90149041 0.68839715] [0.80540329 0.465293 0.45085795] [0.19459671 0.534707 0.54914205] [0.52333569 0.84480551 0.0864384 ] [0.47666431 0.15519449 0.9135616 ] [0.30203585 0.2130676 0.2168596 ] [0.69796415 0.7869324 0.7831404 ] [0.84799264 0.94981593 0.47012662] [0.15200736 0.05018407 0.52987338] [0.01686106 0.78116913 0.9832162 ] [0.98313894 0.21883087 0.0167838 ] [0.8068328 0.99898368 0.12910378] [0.1931672 0.00101632 0.87089622] [0.36697561 0.71972632 0.39132937] [0.63302439 0.28027368 0.60867063] [0.81337248 0.71350015 0.05516241] [0.18662752 0.28649985 0.94483759] [0.30694534 0.69658056 0.06576688] [0.69305466 0.30341944 0.93423312] [0.56441582 0.06940274 0.18579114] [0.43558418 0.93059726 0.81420886] [0.06307146 0.09656256 0.17577493] [0.93692854 0.90343744 0.82422507] [0.34249552 0.44919127 0.31255636] [0.65750448 0.55080873 0.68744364] [0.84124978 0.44043049 0.3129264 ] [0.15875022 0.55956951 0.6870736 ] [0.11106483 0.82135242 0.43307304] [0.88893517 0.17864758 0.56692696] [0.61939514 0.80934296 0.43939986] [0.38060486 0.19065704 0.56060014]] cellpar = Cell([[6.80452856947965, -0.21528149608361977, -0.10880629229882778], [1.5018832414444463, 5.3065028594409664, 0.03619070969286534], [-2.7156985514227445, 2.789110313410771, 12.763546554253756]]) forces = [[-5.13925100e-04 -1.45975238e-04 -1.60964982e-04] [ 5.13925100e-04 1.45975238e-04 1.60964982e-04] [-8.22830294e-03 1.33239124e-02 -2.45463301e-02] [ 8.22830294e-03 -1.33239124e-02 2.45463301e-02] [-7.35755674e-06 -5.92452362e-06 -3.78039108e-07] [ 7.35755674e-06 5.92452362e-06 3.78039108e-07] [-2.40168259e-03 2.24442477e-03 7.74564260e-03] [ 2.40168259e-03 -2.24442477e-03 -7.74564260e-03] [-2.44746180e-03 -5.76112992e-03 9.67789445e-03] [ 2.44746180e-03 5.76112992e-03 -9.67789445e-03] [-1.71411278e-03 -5.43305758e-04 9.10764280e-04] [ 1.71411278e-03 5.43305758e-04 -9.10764280e-04] [-3.82807878e-06 2.69446205e-06 -1.37681117e-06] [ 3.82807878e-06 -2.69446205e-06 1.37681117e-06] [-1.26846191e-05 7.10857849e-06 4.15575379e-05] [ 1.26846191e-05 -7.10857849e-06 -4.15575379e-05] [-2.95214338e-03 7.54253301e-03 -4.70717916e-04] [ 2.95214338e-03 -7.54253301e-03 4.70717916e-04] [-1.74886108e-04 -1.15680389e-04 -1.61690612e-05] [ 1.74886108e-04 1.15680389e-04 1.61690612e-05] [ 5.40519061e-04 1.15214888e-04 2.43575154e-04] [-5.40519061e-04 -1.15214888e-04 -2.43575154e-04] [ 6.27831754e-03 4.37362108e-04 3.58091954e-03] [-6.27831754e-03 -4.37362108e-04 -3.58091954e-03] [ 5.30351790e-06 -5.28211464e-07 -2.22827162e-06] [-5.30351790e-06 5.28211464e-07 2.22827162e-06] [ 1.89584754e-04 9.77163699e-05 4.65729985e-05] [-1.89584754e-04 -9.77163699e-05 -4.65729985e-05] [ 9.14496978e-03 2.96169552e-03 3.09980214e-03] [-9.14496978e-03 -2.96169552e-03 -3.09980214e-03] [-1.52238345e-05 -1.55619208e-05 -2.34321646e-05] [ 1.52238345e-05 1.55619208e-05 2.34321646e-05] [-8.82443093e-06 -3.00112635e-05 -1.55990782e-05] [ 8.82443093e-06 3.00112635e-05 1.55990782e-05] [-1.90302431e-03 -1.83277302e-03 8.65759252e-03] [ 1.90302431e-03 1.83277302e-03 -8.65759252e-03] [ 1.70968273e-03 5.77224510e-04 -9.24169024e-04] [-1.70968273e-03 -5.77224510e-04 9.24169024e-04] [ 3.49700005e-03 -2.43490256e-03 1.58121298e-02] [-3.49700005e-03 2.43490256e-03 -1.58121298e-02] [-4.13707518e-03 7.88523308e-03 5.49554133e-03] [ 4.13707518e-03 -7.88523308e-03 -5.49554133e-03] [ 5.04127724e-03 -1.63302234e-03 7.31242708e-03] [-5.04127724e-03 1.63302234e-03 -7.31242708e-03] [-1.38525542e-02 2.29347294e-02 -1.84557517e-02] [ 1.38525542e-02 -2.29347294e-02 1.84557517e-02]] stress = [ 6.47402408e-04 5.24517192e-04 2.84947839e-04 2.49503092e-04 -1.33924226e-04 5.69554314e-05] energy per atom = -6.559759536353217 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0