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 16:11:31 -293.462607 6.014227 BFGS: 1 16:11:31 -294.880325 3.662464 BFGS: 2 16:11:32 -295.635182 5.959943 BFGS: 3 16:11:32 -296.480818 5.474894 BFGS: 4 16:11:32 -297.491177 8.130315 BFGS: 5 16:11:33 -298.571644 4.364720 BFGS: 6 16:11:33 -298.959417 2.619139 BFGS: 7 16:11:34 -299.293889 1.764759 BFGS: 8 16:11:35 -299.656756 1.725158 BFGS: 9 16:11:35 -299.924893 1.482388 BFGS: 10 16:11:36 -300.149862 1.349857 BFGS: 11 16:11:37 -300.338895 1.261741 BFGS: 12 16:11:37 -300.506989 1.123745 BFGS: 13 16:11:38 -300.664115 1.027479 BFGS: 14 16:11:39 -300.810510 0.932286 BFGS: 15 16:11:39 -300.953379 0.852991 BFGS: 16 16:11:40 -301.092909 0.800132 BFGS: 17 16:11:41 -301.230182 0.763960 BFGS: 18 16:11:41 -301.370488 0.788099 BFGS: 19 16:11:42 -301.506421 0.840899 BFGS: 20 16:11:42 -301.644740 0.886853 BFGS: 21 16:11:43 -301.782972 0.926965 BFGS: 22 16:11:43 -301.918293 0.999589 BFGS: 23 16:11:44 -302.056120 1.052074 BFGS: 24 16:11:44 -302.189339 1.038697 BFGS: 25 16:11:44 -302.323648 1.148218 BFGS: 26 16:11:45 -302.452704 1.055905 BFGS: 27 16:11:46 -302.583143 1.093662 BFGS: 28 16:11:47 -302.708029 1.080354 BFGS: 29 16:11:49 -302.834541 1.083866 BFGS: 30 16:11:50 -302.958700 1.083126 BFGS: 31 16:11:51 -303.079120 1.086332 BFGS: 32 16:11:52 -303.198642 1.083928 BFGS: 33 16:11:52 -303.314850 1.087448 BFGS: 34 16:11:53 -303.430549 1.063826 BFGS: 35 16:11:54 -303.536352 1.049023 BFGS: 36 16:11:54 -303.643003 1.000553 BFGS: 37 16:11:55 -303.742866 0.955452 BFGS: 38 16:11:55 -303.838219 0.890112 BFGS: 39 16:11:56 -303.928141 0.819102 BFGS: 40 16:11:56 -304.011204 0.726577 BFGS: 41 16:11:57 -304.083114 0.640840 BFGS: 42 16:11:57 -304.146463 0.556274 BFGS: 43 16:11:58 -304.202984 0.470873 BFGS: 44 16:11:58 -304.258898 0.440444 BFGS: 45 16:11:59 -304.312819 0.445104 BFGS: 46 16:12:00 -304.365249 0.435190 BFGS: 47 16:12:00 -304.418171 0.404792 BFGS: 48 16:12:01 -304.472236 0.349701 BFGS: 49 16:12:02 -304.519074 0.384270 BFGS: 50 16:12:02 -304.573924 0.409866 BFGS: 51 16:12:03 -304.618055 0.343315 BFGS: 52 16:12:03 -304.659255 0.283285 BFGS: 53 16:12:04 -304.697149 0.254574 BFGS: 54 16:12:04 -304.733412 0.291581 BFGS: 55 16:12:04 -304.762605 0.274917 BFGS: 56 16:12:05 -304.787766 0.257930 BFGS: 57 16:12:05 -304.814076 0.272159 BFGS: 58 16:12:06 -304.833625 0.241137 BFGS: 59 16:12:07 -304.853264 0.225209 BFGS: 60 16:12:07 -304.869033 0.200065 BFGS: 61 16:12:08 -304.885753 0.159936 BFGS: 62 16:12:09 -304.896457 0.271373 BFGS: 63 16:12:09 -304.904544 0.164482 BFGS: 64 16:12:10 -304.914994 0.146148 BFGS: 65 16:12:11 -304.922904 0.149956 BFGS: 66 16:12:11 -304.927288 0.164985 BFGS: 67 16:12:12 -304.931962 0.157615 BFGS: 68 16:12:13 -304.936171 0.126031 BFGS: 69 16:12:13 -304.939560 0.097437 BFGS: 70 16:12:14 -304.943681 0.121089 BFGS: 71 16:12:15 -304.946720 0.119918 BFGS: 72 16:12:15 -304.952346 0.093712 BFGS: 73 16:12:16 -304.953515 0.070998 BFGS: 74 16:12:17 -304.955355 0.058885 BFGS: 75 16:12:17 -304.953542 0.053800 BFGS: 76 16:12:18 -304.957833 0.055794 BFGS: 77 16:12:18 -304.956532 0.044075 BFGS: 78 16:12:19 -304.957014 0.035405 BFGS: 79 16:12:20 -304.957509 0.031163 BFGS: 80 16:12:20 -304.958332 0.034284 BFGS: 81 16:12:21 -304.960434 0.082554 BFGS: 82 16:12:21 -304.957957 0.080856 BFGS: 83 16:12:22 -304.959588 0.043721 BFGS: 84 16:12:22 -304.958919 0.028548 BFGS: 85 16:12:22 -304.959665 0.058252 BFGS: 86 16:12:23 -304.960956 0.041978 BFGS: 87 16:12:23 -304.960435 0.021477 BFGS: 88 16:12:23 -304.960189 0.048914 BFGS: 89 16:12:24 -304.959605 0.027095 BFGS: 90 16:12:24 -304.960633 0.020206 BFGS: 91 16:12:25 -304.961288 0.034401 BFGS: 92 16:12:25 -304.961324 0.022738 BFGS: 93 16:12:25 -304.960366 0.030892 BFGS: 94 16:12:26 -304.960381 0.027363 BFGS: 95 16:12:26 -304.962283 0.052721 BFGS: 96 16:12:27 -304.960403 0.024780 BFGS: 97 16:12:27 -304.961396 0.027532 BFGS: 98 16:12:28 -304.960429 0.025672 BFGS: 99 16:12:29 -304.961428 0.027588 BFGS: 100 16:12:29 -304.960458 0.025646 BFGS: 101 16:12:30 -304.961444 0.026417 BFGS: 102 16:12:31 -304.960486 0.035369 BFGS: 103 16:12:31 -304.960502 0.028014 BFGS: 104 16:12:32 -304.962095 0.042946 BFGS: 105 16:12:32 -304.961524 0.021961 BFGS: 106 16:12:33 -304.961032 0.028341 BFGS: 107 16:12:33 -304.961042 0.028272 BFGS: 108 16:12:34 -304.961595 0.022750 BFGS: 109 16:12:34 -304.961052 0.022911 BFGS: 110 16:12:35 -304.960580 0.027466 BFGS: 111 16:12:35 -304.961059 0.027841 BFGS: 112 16:12:36 -304.962162 0.022820 BFGS: 113 16:12:36 -304.961058 0.021749 BFGS: 114 16:12:36 -304.961061 0.028382 BFGS: 115 16:12:37 -304.961068 0.021682 BFGS: 116 16:12:37 -304.961070 0.029276 BFGS: 117 16:12:37 -304.961074 0.030904 BFGS: 118 16:12:38 -304.961075 0.019895 BFGS: 119 16:12:38 -304.961073 0.020599 BFGS: 120 16:12:39 -304.961579 0.020538 BFGS: 121 16:12:39 -304.961686 0.029841 BFGS: 122 16:12:39 -304.961079 0.029997 BFGS: 123 16:12:40 -304.961081 0.030038 BFGS: 124 16:12:40 -304.961588 0.021760 BFGS: 125 16:12:40 -304.961589 0.021708 BFGS: 126 16:12:41 -304.961691 0.021984 BFGS: 127 16:12:41 -304.961085 0.021833 BFGS: 128 16:12:42 -304.961592 0.021637 BFGS: 129 16:12:43 -304.961085 0.029588 BFGS: 130 16:12:43 -304.961088 0.028942 BFGS: 131 16:12:44 -304.962176 0.023068 BFGS: 132 16:12:44 -304.961589 0.022335 BFGS: 133 16:12:44 -304.961087 0.029254 BFGS: 134 16:12:45 -304.961092 0.028785 BFGS: 135 16:12:46 -304.961090 0.022370 BFGS: 136 16:12:46 -304.961092 0.022189 BFGS: 137 16:12:47 -304.960596 0.029692 BFGS: 138 16:12:48 -304.961088 0.028848 BFGS: 139 16:12:48 -304.962141 0.023534 BFGS: 140 16:12:48 -304.962193 0.022709 BFGS: 141 16:12:49 -304.960567 0.030267 BFGS: 142 16:12:49 -304.961086 0.028994 BFGS: 143 16:12:49 -304.962118 0.024361 BFGS: 144 16:12:50 -304.962188 0.022849 BFGS: 145 16:12:50 -304.959910 0.030459 BFGS: 146 16:12:51 -304.961088 0.029041 BFGS: 147 16:12:51 -304.962134 0.024544 BFGS: 148 16:12:51 -304.961579 0.022847 BFGS: 149 16:12:52 -304.960590 0.029643 BFGS: 150 16:12:52 -304.961094 0.028706 BFGS: 151 16:12:53 -304.961083 0.022901 BFGS: 152 16:12:53 -304.961091 0.022467 BFGS: 153 16:12:54 -304.960557 0.030277 BFGS: 154 16:12:55 -304.961085 0.028991 BFGS: 155 16:12:55 -304.962072 0.025896 BFGS: 156 16:12:56 -304.962177 0.023417 BFGS: 157 16:12:56 -304.959873 0.030961 BFGS: 158 16:12:57 -304.961089 0.028987 BFGS: 159 16:12:58 -304.962091 0.026000 BFGS: 160 16:12:58 -304.962178 0.023421 BFGS: 161 16:12:59 -304.959861 0.031144 BFGS: 162 16:12:59 -304.960613 0.029082 BFGS: 163 16:13:00 -304.962067 0.026931 BFGS: 164 16:13:00 -304.962172 0.023676 BFGS: 165 16:13:01 -304.959851 0.031318 BFGS: 166 16:13:01 -304.960614 0.029062 BFGS: 167 16:13:01 -304.962054 0.027401 BFGS: 168 16:13:02 -304.962168 0.023855 BFGS: 169 16:13:02 -304.959842 0.031528 BFGS: 170 16:13:03 -304.960615 0.029048 BFGS: 171 16:13:03 -304.962042 0.027765 BFGS: 172 16:13:04 -304.962165 0.024016 BFGS: 173 16:13:04 -304.959833 0.031754 BFGS: 174 16:13:04 -304.961090 0.029034 BFGS: 175 16:13:05 -304.962052 0.027404 BFGS: 176 16:13:06 -304.961557 0.023945 BFGS: 177 16:13:06 -304.960543 0.030626 BFGS: 178 16:13:07 -304.961095 0.022184 BFGS: 179 16:13:07 -304.960607 0.029170 BFGS: 180 16:13:08 -304.961094 0.028677 BFGS: 181 16:13:08 -304.961092 0.022682 BFGS: 182 16:13:09 -304.961097 0.022334 BFGS: 183 16:13:09 -304.960522 0.031560 BFGS: 184 16:13:10 -304.960602 0.029248 BFGS: 185 16:13:10 -304.961981 0.029154 BFGS: 186 16:13:11 -304.962158 0.024593 BFGS: 187 16:13:12 -304.959809 0.032850 BFGS: 188 16:13:12 -304.961090 0.028961 BFGS: 189 16:13:13 -304.962019 0.028607 BFGS: 190 16:13:13 -304.962158 0.024543 BFGS: 191 16:13:14 -304.959793 0.033164 BFGS: 192 16:13:14 -304.960613 0.029122 BFGS: 193 16:13:15 -304.961979 0.029894 BFGS: 194 16:13:15 -304.962149 0.024890 BFGS: 195 16:13:16 -304.959783 0.033367 BFGS: 196 16:13:16 -304.961089 0.029108 BFGS: 197 16:13:16 -304.961993 0.029566 BFGS: 198 16:13:17 -304.962152 0.024776 BFGS: 199 16:13:17 -304.959775 0.033598 BFGS: 200 16:13:17 -304.960613 0.029204 BFGS: 201 16:13:17 -304.961956 0.030698 BFGS: 202 16:13:18 -304.962144 0.025124 BFGS: 203 16:13:18 -304.959768 0.033768 BFGS: 204 16:13:18 -304.960615 0.029148 BFGS: 205 16:13:19 -304.962424 0.031084 BFGS: 206 16:13:20 -304.962142 0.025207 BFGS: 207 16:13:20 -304.959787 0.033361 BFGS: 208 16:13:20 -304.961092 0.029033 BFGS: 209 16:13:21 -304.961549 0.024940 BFGS: 210 16:13:21 -304.961587 0.023035 BFGS: 211 16:13:22 -304.959789 0.033582 BFGS: 212 16:13:23 -304.960595 0.029764 BFGS: 213 16:13:24 -304.962417 0.031485 BFGS: 214 16:13:24 -304.961538 0.025070 BFGS: 215 16:13:25 -304.960480 0.032369 BFGS: 216 16:13:25 -304.961097 0.028714 BFGS: 217 16:13:26 -304.962154 0.025247 BFGS: 218 16:13:26 -304.961585 0.023256 BFGS: 219 16:13:26 -304.960484 0.032445 BFGS: 220 16:13:27 -304.960603 0.029469 BFGS: 221 16:13:27 -304.962807 0.044131 BFGS: 222 16:13:28 -304.962131 0.025684 BFGS: 223 16:13:28 -304.960433 0.033222 BFGS: 224 16:13:29 -304.960620 0.028921 BFGS: 225 16:13:29 -304.962134 0.026127 BFGS: 226 16:13:29 -304.961580 0.023483 BFGS: 227 16:13:30 -304.960458 0.033142 BFGS: 228 16:13:30 -304.960600 0.029589 BFGS: 229 16:13:31 -304.962783 0.044669 BFGS: 230 16:13:32 -304.962127 0.025914 BFGS: 231 16:13:32 -304.960424 0.033599 BFGS: 232 16:13:32 -304.961095 0.028923 BFGS: 233 16:13:33 -304.961530 0.025820 BFGS: 234 16:13:33 -304.961581 0.023403 BFGS: 235 16:13:34 -304.960388 0.034784 BFGS: 236 16:13:34 -304.960588 0.030018 BFGS: 237 16:13:35 -304.962758 0.044760 BFGS: 238 16:13:35 -304.962126 0.026039 BFGS: 239 16:13:35 -304.960409 0.034187 BFGS: 240 16:13:36 -304.960618 0.029013 BFGS: 241 16:13:36 -304.962750 0.044746 BFGS: 242 16:13:37 -304.962111 0.026598 BFGS: 243 16:13:37 -304.960409 0.034252 BFGS: 244 16:13:38 -304.961096 0.028876 BFGS: 245 16:13:38 -304.961519 0.026267 BFGS: 246 16:13:39 -304.961577 0.023619 BFGS: 247 16:13:39 -304.960370 0.035452 BFGS: 248 16:13:40 -304.960587 0.030098 BFGS: 249 16:13:40 -304.962731 0.044856 BFGS: 250 16:13:41 -304.962121 0.026349 BFGS: 251 16:13:41 -304.960394 0.034758 BFGS: 252 16:13:41 -304.960618 0.029056 BFGS: 253 16:13:42 -304.962725 0.044840 BFGS: 254 16:13:42 -304.962106 0.026895 BFGS: 255 16:13:43 -304.959752 0.034768 BFGS: 256 16:13:43 -304.961097 0.028840 BFGS: 257 16:13:44 -304.961516 0.026509 BFGS: 258 16:13:44 -304.961574 0.023759 BFGS: 259 16:13:45 -304.960354 0.035898 BFGS: 260 16:13:46 -304.960585 0.030162 BFGS: 261 16:13:46 -304.962707 0.044966 BFGS: 262 16:13:47 -304.962116 0.026591 BFGS: 263 16:13:48 -304.960382 0.035139 BFGS: 264 16:13:48 -304.960618 0.029073 BFGS: 265 16:13:49 -304.962702 0.044960 BFGS: 266 16:13:49 -304.962101 0.027152 BFGS: 267 16:13:50 -304.959740 0.035142 BFGS: 268 16:13:50 -304.961097 0.028845 BFGS: 269 16:13:51 -304.961509 0.026822 BFGS: 270 16:13:51 -304.961572 0.023884 BFGS: 271 16:13:51 -304.959698 0.036327 BFGS: 272 16:13:52 -304.960585 0.030191 BFGS: 273 16:13:52 -304.962753 0.044825 BFGS: 274 16:13:53 -304.961511 0.026469 BFGS: 275 16:13:54 -304.960423 0.034248 BFGS: 276 16:13:54 -304.961099 0.028733 BFGS: 277 16:13:55 -304.962116 0.026941 BFGS: 278 16:13:55 -304.961572 0.023951 BFGS: 279 16:13:56 -304.960393 0.035188 BFGS: 280 16:13:56 -304.960592 0.029924 BFGS: 281 16:13:57 -304.962835 0.051233 BFGS: 282 16:13:57 -304.962107 0.027132 BFGS: 283 16:13:58 -304.960380 0.035560 BFGS: 284 16:13:58 -304.960621 0.028932 BFGS: 285 16:13:59 -304.962088 0.028059 BFGS: 286 16:13:59 -304.961565 0.024293 BFGS: 287 16:14:00 -304.960371 0.035820 BFGS: 288 16:14:00 -304.960591 0.029969 BFGS: 289 16:14:01 -304.962816 0.051681 BFGS: 290 16:14:01 -304.962103 0.027309 BFGS: 291 16:14:02 -304.960374 0.035795 BFGS: 292 16:14:03 -304.960621 0.028931 BFGS: 293 16:14:03 -304.962080 0.028363 BFGS: 294 16:14:04 -304.961562 0.024421 BFGS: 295 16:14:04 -304.960358 0.036224 BFGS: 296 16:14:05 -304.960590 0.030029 BFGS: 297 16:14:05 -304.962798 0.052089 BFGS: 298 16:14:06 -304.961490 0.027468 BFGS: 299 16:14:06 -304.960401 0.035264 BFGS: 300 16:14:06 -304.961097 0.022213 BFGS: 301 16:14:06 -304.960574 0.030444 BFGS: 302 16:14:07 -304.960612 0.029184 BFGS: 303 16:14:07 -304.962787 0.052256 BFGS: 304 16:14:08 -304.962088 0.027890 BFGS: 305 16:14:08 -304.960370 0.035959 BFGS: 306 16:14:09 -304.961098 0.028789 BFGS: 307 16:14:09 -304.962090 0.027933 BFGS: 308 16:14:10 -304.961564 0.024293 BFGS: 309 16:14:10 -304.960345 0.036631 BFGS: 310 16:14:11 -304.960586 0.030187 BFGS: 311 16:14:11 -304.962774 0.052379 BFGS: 312 16:14:11 -304.961487 0.027624 BFGS: 313 16:14:12 -304.960390 0.035614 BFGS: 314 16:14:12 -304.961098 0.022136 BFGS: 315 16:14:12 -304.960571 0.030570 BFGS: 316 16:14:13 -304.960611 0.029261 BFGS: 317 16:14:13 -304.962764 0.052569 BFGS: 318 16:14:13 -304.962084 0.028072 BFGS: 319 16:14:14 -304.960362 0.036222 BFGS: 320 16:14:14 -304.961098 0.028807 BFGS: 321 16:14:14 -304.962083 0.028233 BFGS: 322 16:14:15 -304.961562 0.024402 BFGS: 323 16:14:15 -304.960329 0.037098 BFGS: 324 16:14:16 -304.960584 0.030283 BFGS: 325 16:14:16 -304.962752 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0.048183 BFGS: 9834 17:22:29 -304.960569 0.031475 BFGS: 9835 17:22:29 -304.960671 0.055862 BFGS: 9836 17:22:29 -304.961386 0.032426 BFGS: 9837 17:22:30 -304.960038 0.048199 BFGS: 9838 17:22:31 -304.960571 0.031406 BFGS: 9839 17:22:31 -304.961149 0.055898 BFGS: 9840 17:22:31 -304.961387 0.032410 BFGS: 9841 17:22:32 -304.960663 0.047859 BFGS: 9842 17:22:32 -304.961048 0.031313 BFGS: 9843 17:22:32 -304.960669 0.054763 BFGS: 9844 17:22:33 -304.961392 0.032162 BFGS: 9845 17:22:33 -304.960037 0.048151 BFGS: 9846 17:22:33 -304.960569 0.031500 BFGS: 9847 17:22:34 -304.960671 0.055952 BFGS: 9848 17:22:34 -304.961386 0.032420 BFGS: 9849 17:22:34 -304.960648 0.048236 BFGS: 9850 17:22:35 -304.960571 0.031415 BFGS: 9851 17:22:35 -304.961148 0.055946 BFGS: 9852 17:22:35 -304.961386 0.032408 BFGS: 9853 17:22:36 -304.960052 0.047816 BFGS: 9854 17:22:36 -304.960573 0.031302 BFGS: 9855 17:22:36 -304.961149 0.055881 BFGS: 9856 17:22:37 -304.961385 0.032459 BFGS: 9857 17:22:37 -304.960053 0.047809 BFGS: 9858 17:22:37 -304.961048 0.031294 BFGS: 9859 17:22:37 -304.960670 0.054771 BFGS: 9860 17:22:38 -304.961392 0.032172 BFGS: 9861 17:22:38 -304.960647 0.048168 BFGS: 9862 17:22:38 -304.960569 0.031490 BFGS: 9863 17:22:39 -304.960670 0.055937 BFGS: 9864 17:22:39 -304.961386 0.032422 BFGS: 9865 17:22:40 -304.960038 0.048206 BFGS: 9866 17:22:41 -304.960571 0.031419 BFGS: 9867 17:22:41 -304.961149 0.055930 BFGS: 9868 17:22:42 -304.961387 0.032407 BFGS: 9869 17:22:42 -304.960662 0.047876 BFGS: 9870 17:22:43 -304.961047 0.031308 BFGS: 9871 17:22:43 -304.960669 0.054771 BFGS: 9872 17:22:44 -304.961392 0.032169 BFGS: 9873 17:22:44 -304.960037 0.048126 BFGS: 9874 17:22:44 -304.960569 0.031489 BFGS: 9875 17:22:45 -304.960671 0.055951 BFGS: 9876 17:22:45 -304.961386 0.032424 BFGS: 9877 17:22:45 -304.960648 0.048223 BFGS: 9878 17:22:46 -304.960571 0.031412 BFGS: 9879 17:22:46 -304.961149 0.055924 BFGS: 9880 17:22:46 -304.961386 0.032409 BFGS: 9881 17:22:47 -304.960053 0.047837 BFGS: 9882 17:22:47 -304.961048 0.031321 BFGS: 9883 17:22:47 -304.960714 0.054790 BFGS: 9884 17:22:48 -304.961392 0.032167 BFGS: 9885 17:22:48 -304.960039 0.048209 BFGS: 9886 17:22:48 -304.960569 0.031486 BFGS: 9887 17:22:49 -304.960670 0.055902 BFGS: 9888 17:22:49 -304.961386 0.032426 BFGS: 9889 17:22:49 -304.960648 0.048228 BFGS: 9890 17:22:49 -304.960571 0.031411 BFGS: 9891 17:22:50 -304.960623 0.055970 BFGS: 9892 17:22:50 -304.961385 0.032487 BFGS: 9893 17:22:50 -304.960037 0.048221 BFGS: 9894 17:22:51 -304.960571 0.031398 BFGS: 9895 17:22:51 -304.961149 0.055987 BFGS: 9896 17:22:52 -304.961386 0.032420 BFGS: 9897 17:22:52 -304.960053 0.047845 BFGS: 9898 17:22:52 -304.961048 0.031315 BFGS: 9899 17:22:53 -304.960714 0.054780 BFGS: 9900 17:22:53 -304.961392 0.032168 BFGS: 9901 17:22:53 -304.960649 0.048211 BFGS: 9902 17:22:54 -304.960569 0.031484 BFGS: 9903 17:22:54 -304.960670 0.055880 BFGS: 9904 17:22:54 -304.961386 0.032422 BFGS: 9905 17:22:55 -304.960037 0.048243 BFGS: 9906 17:22:55 -304.960570 0.031404 BFGS: 9907 17:22:55 -304.961105 0.055868 BFGS: 9908 17:22:56 -304.961387 0.032405 BFGS: 9909 17:22:56 -304.960662 0.047797 BFGS: 9910 17:22:56 -304.961047 0.031318 BFGS: 9911 17:22:57 -304.960714 0.054828 BFGS: 9912 17:22:57 -304.961392 0.032164 BFGS: 9913 17:22:57 -304.960038 0.048164 BFGS: 9914 17:22:58 -304.960569 0.031485 BFGS: 9915 17:22:58 -304.960671 0.055883 BFGS: 9916 17:22:59 -304.961386 0.032422 BFGS: 9917 17:22:59 -304.960648 0.048228 BFGS: 9918 17:22:59 -304.960571 0.031414 BFGS: 9919 17:23:00 -304.961104 0.055921 BFGS: 9920 17:23:00 -304.961386 0.032403 BFGS: 9921 17:23:00 -304.960050 0.047827 BFGS: 9922 17:23:01 -304.960573 0.031318 BFGS: 9923 17:23:01 -304.961150 0.055927 BFGS: 9924 17:23:01 -304.961385 0.032454 BFGS: 9925 17:23:02 -304.960053 0.047805 BFGS: 9926 17:23:02 -304.961048 0.031299 BFGS: 9927 17:23:02 -304.960714 0.054783 BFGS: 9928 17:23:02 -304.961392 0.032175 BFGS: 9929 17:23:03 -304.960649 0.048197 BFGS: 9930 17:23:03 -304.960569 0.031480 BFGS: 9931 17:23:03 -304.960670 0.055883 BFGS: 9932 17:23:04 -304.961386 0.032426 BFGS: 9933 17:23:04 -304.960038 0.048221 BFGS: 9934 17:23:04 -304.960571 0.031416 BFGS: 9935 17:23:05 -304.961105 0.055910 BFGS: 9936 17:23:05 -304.961387 0.032402 BFGS: 9937 17:23:05 -304.960661 0.047849 BFGS: 9938 17:23:06 -304.961047 0.031319 BFGS: 9939 17:23:06 -304.960714 0.054821 BFGS: 9940 17:23:07 -304.961392 0.032170 BFGS: 9941 17:23:07 -304.960038 0.048146 BFGS: 9942 17:23:08 -304.960569 0.031480 BFGS: 9943 17:23:08 -304.960671 0.055901 BFGS: 9944 17:23:08 -304.961386 0.032426 BFGS: 9945 17:23:09 -304.960038 0.048232 BFGS: 9946 17:23:10 -304.960571 0.031413 BFGS: 9947 17:23:10 -304.961149 0.055897 BFGS: 9948 17:23:10 -304.961386 0.032410 BFGS: 9949 17:23:11 -304.960663 0.047866 BFGS: 9950 17:23:11 -304.961048 0.031319 BFGS: 9951 17:23:11 -304.960669 0.054789 BFGS: 9952 17:23:11 -304.961392 0.032163 BFGS: 9953 17:23:12 -304.960038 0.048170 BFGS: 9954 17:23:12 -304.960569 0.031498 BFGS: 9955 17:23:12 -304.960670 0.055965 BFGS: 9956 17:23:13 -304.961386 0.032421 BFGS: 9957 17:23:13 -304.960648 0.048210 BFGS: 9958 17:23:13 -304.960571 0.031415 BFGS: 9959 17:23:14 -304.961146 0.055997 BFGS: 9960 17:23:14 -304.961386 0.032441 BFGS: 9961 17:23:14 -304.960053 0.047854 BFGS: 9962 17:23:15 -304.960573 0.031297 BFGS: 9963 17:23:15 -304.961149 0.055917 BFGS: 9964 17:23:16 -304.961385 0.032464 BFGS: 9965 17:23:16 -304.960053 0.047842 BFGS: 9966 17:23:17 -304.961048 0.031298 BFGS: 9967 17:23:17 -304.960670 0.054765 BFGS: 9968 17:23:18 -304.961392 0.032170 BFGS: 9969 17:23:18 -304.960648 0.048178 BFGS: 9970 17:23:18 -304.960569 0.031493 BFGS: 9971 17:23:19 -304.960670 0.055937 BFGS: 9972 17:23:19 -304.961386 0.032419 BFGS: 9973 17:23:20 -304.960037 0.048225 BFGS: 9974 17:23:20 -304.960570 0.031406 BFGS: 9975 17:23:20 -304.961150 0.055885 BFGS: 9976 17:23:20 -304.961387 0.032410 BFGS: 9977 17:23:21 -304.960663 0.047824 BFGS: 9978 17:23:21 -304.961048 0.031308 BFGS: 9979 17:23:22 -304.960669 0.054783 BFGS: 9980 17:23:22 -304.961392 0.032164 BFGS: 9981 17:23:22 -304.960037 0.048145 BFGS: 9982 17:23:23 -304.960569 0.031494 BFGS: 9983 17:23:23 -304.960671 0.055929 BFGS: 9984 17:23:24 -304.961386 0.032419 BFGS: 9985 17:23:24 -304.960038 0.048219 BFGS: 9986 17:23:24 -304.960571 0.031420 BFGS: 9987 17:23:25 -304.961149 0.055926 BFGS: 9988 17:23:25 -304.961387 0.032408 BFGS: 9989 17:23:25 -304.960662 0.047879 BFGS: 9990 17:23:26 -304.960573 0.031305 BFGS: 9991 17:23:26 -304.961149 0.055882 BFGS: 9992 17:23:26 -304.961385 0.032460 BFGS: 9993 17:23:27 -304.960053 0.047809 BFGS: 9994 17:23:27 -304.961048 0.031295 BFGS: 9995 17:23:27 -304.960670 0.054773 BFGS: 9996 17:23:28 -304.961392 0.032171 BFGS: 9997 17:23:28 -304.960648 0.048166 BFGS: 9998 17:23:29 -304.960569 0.031491 BFGS: 9999 17:23:29 -304.960670 0.055942 BFGS: 10000 17:23:29 -304.961386 0.032422 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.024546494603841226 eV/Angstrom Maximum stress component: 0.0006474249344043655 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 0.56379839 0.34682433] [0.91979082 0.43620161 0.65317567] [0.91545346 0.4442826 0.17256765] [0.08454654 0.5557174 0.82743235] [0.65044789 0.78568866 0.30009223] [0.34955211 0.21431134 0.69990777] [0.45345722 0.18050644 0.43206875] [0.54654278 0.81949356 0.56793125] [0.3785434 0.3502964 0.05828315] [0.6214566 0.6497036 0.94171685] [0.24035082 0.75700057 0.19000986] [0.75964918 0.24299943 0.80999014] [0.99497838 0.09850958 0.31160285] [0.00502162 0.90149042 0.68839715] [0.80540329 0.46529301 0.45085795] [0.19459671 0.53470699 0.54914205] [0.52333567 0.84480554 0.08643839] [0.47666433 0.15519446 0.91356161] [0.30203583 0.21306761 0.21685959] [0.69796417 0.78693239 0.78314041] [0.84799264 0.94981594 0.47012661] [0.15200736 0.05018406 0.52987339] [0.01686107 0.78116913 0.9832162 ] [0.98313893 0.21883087 0.0167838 ] [0.8068328 0.99898364 0.12910378] [0.1931672 0.00101636 0.87089622] [0.36697561 0.71972632 0.39132936] [0.63302439 0.28027368 0.60867064] [0.81337249 0.71350014 0.05516241] [0.18662751 0.28649986 0.94483759] [0.30694534 0.69658056 0.06576688] [0.69305466 0.30341944 0.93423312] [0.56441581 0.06940275 0.18579114] [0.43558419 0.93059725 0.81420886] [0.06307145 0.09656255 0.17577494] [0.93692855 0.90343745 0.82422506] [0.34249552 0.44919126 0.31255636] [0.65750448 0.55080874 0.68744364] [0.84124978 0.4404305 0.3129264 ] [0.15875022 0.5595695 0.6870736 ] [0.11106483 0.82135242 0.43307305] [0.88893517 0.17864758 0.56692695] [0.61939514 0.80934296 0.43939986] [0.38060486 0.19065704 0.56060014]] cellpar = Cell([[6.804528577067202, -0.21528148932396818, -0.10880635856396242], [1.5018832488635538, 5.306502869043339, 0.03619067392227726], [-2.7156986681269135, 2.7891102686528857, 12.763546489274887]]) forces = [[-5.14135063e-04 -1.45901904e-04 -1.61061178e-04] [ 5.14135063e-04 1.45901904e-04 1.61061178e-04] [-8.22846661e-03 1.33239998e-02 -2.45464946e-02] [ 8.22846661e-03 -1.33239998e-02 2.45464946e-02] [-7.64787733e-06 -5.61456253e-06 -2.74070285e-07] [ 7.64787733e-06 5.61456253e-06 2.74070285e-07] [-2.40152569e-03 2.24396872e-03 7.74602569e-03] [ 2.40152569e-03 -2.24396872e-03 -7.74602569e-03] [-2.44748469e-03 -5.76145538e-03 9.67811500e-03] [ 2.44748469e-03 5.76145538e-03 -9.67811500e-03] [-1.71522519e-03 -5.42805825e-04 9.11437138e-04] [ 1.71522519e-03 5.42805825e-04 -9.11437138e-04] [-3.74486376e-06 2.50412289e-06 -1.56670088e-06] [ 3.74486376e-06 -2.50412289e-06 1.56670088e-06] [-1.26627036e-05 7.42201472e-06 4.16580454e-05] [ 1.26627036e-05 -7.42201472e-06 -4.16580454e-05] [-2.95192103e-03 7.54250114e-03 -4.70627636e-04] [ 2.95192103e-03 -7.54250114e-03 4.70627636e-04] [-1.75733210e-04 -1.16528162e-04 -1.60419044e-05] [ 1.75733210e-04 1.16528162e-04 1.60419044e-05] [ 5.40739285e-04 1.15105946e-04 2.43623492e-04] [-5.40739285e-04 -1.15105946e-04 -2.43623492e-04] [ 6.27744738e-03 4.37208569e-04 3.58115068e-03] [-6.27744738e-03 -4.37208569e-04 -3.58115068e-03] [ 5.45338112e-06 -1.01856638e-06 -2.18008969e-06] [-5.45338112e-06 1.01856638e-06 2.18008969e-06] [ 1.90090306e-04 9.78565145e-05 4.67462477e-05] [-1.90090306e-04 -9.78565145e-05 -4.67462477e-05] [ 9.14515893e-03 2.96167010e-03 3.09986210e-03] [-9.14515893e-03 -2.96167010e-03 -3.09986210e-03] [-1.57295966e-05 -1.52322884e-05 -2.40345892e-05] [ 1.57295966e-05 1.52322884e-05 2.40345892e-05] [-7.85494841e-06 -2.98905166e-05 -1.52778599e-05] [ 7.85494841e-06 2.98905166e-05 1.52778599e-05] [-1.90371402e-03 -1.83179762e-03 8.65750070e-03] [ 1.90371402e-03 1.83179762e-03 -8.65750070e-03] [ 1.71197015e-03 5.77250392e-04 -9.25215470e-04] [-1.71197015e-03 -5.77250392e-04 9.25215470e-04] [ 3.49874676e-03 -2.43567078e-03 1.58118009e-02] [-3.49874676e-03 2.43567078e-03 -1.58118009e-02] [-4.13960226e-03 7.88479861e-03 5.49466969e-03] [ 4.13960226e-03 -7.88479861e-03 -5.49466969e-03] [ 5.04104863e-03 -1.63283474e-03 7.31324494e-03] [-5.04104863e-03 1.63283474e-03 -7.31324494e-03] [-1.38526876e-02 2.29351134e-02 -1.84558321e-02] [ 1.38526876e-02 -2.29351134e-02 1.84558321e-02]] stress = [ 6.47424934e-04 5.24517844e-04 2.84934266e-04 2.49514019e-04 -1.33924911e-04 5.69594341e-05] energy per atom = -6.559759536277034 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0