element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP12_1_8a_4a 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['4.8148', '1.0090554', '1.2337792', '90.6769', '93.4213', '104.9604', '0.83444658', '0.74316558', '0.34789913', '0.31031066', '0.56129773', '0.4409883', '0.2622917', '0.99750129', '0.65820089', '0.99658833', '0.21559092', '0.17096706', '0.70388831', '0.8997527', '0.88210274', '0.49799755', '0.35970518', '0.017010708', '0.18151059', '0.74077863', '0.040367867', '0.83099114', '0.40874711', '0.68029927', '0.92167637', '0.88407129', '0.10373225', '0.054298238', '0.67769524', '0.55407388', '0.27578218', '0.47620465', '0.16974965', '0.57041835', '0.17076969', '0.80067824'] Parameter values for parameter set 1: ['5.8657', '1.2285831', '0.88604941', '90.2824', '90.3358', '89.1585', '0.41459729', '0.0082198577', '0.029490745', '0.58625089', '0.9918205', '0.50884854', '0.012148495', '0.77078629', '0.28170374', '0.98828716', '0.22919128', '0.78031836', '0.20125141', '0.28788392', '0.28417671', '0.79932241', '0.71162227', '0.78413436', '0.20658201', '0.70532472', '0.78417706', '0.79242869', '0.29549605', '0.27851723', '0.99595039', '0.34010478', '0.50398068', '0.0044277995', '0.65861506', '0.0050105426', '0.0019353736', '0.66366922', '0.56105863', '0.99681808', '0.33726605', '0.060483403'] Parameter values for parameter set 2: ['5.1347', '0.82078797', '1.4132666', '85.4688', '90.8162', '94.3029', '0.26152311', '0.036363248', '0.47375313', '0.31276043', '0.7767732', '0.35014332', '0.91432073', '0.44746606', '0.523864', '0.48075394', '0.4523015', '0.75993705', '0.72084256', '0.97188126', '0.73971897', '0.69888876', '0.71358261', '0.064416172', '0.076492034', '0.34730142', '0.1688373', '0.21668388', '0.85548518', '0.93675313', '0.9768157', '0.5784031', '0.99226111', '0.50670267', '0.76834979', '0.87917566', '0.15030203', '0.39754504', '0.38406876', '0.78917417', '0.35432758', '0.72707139'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.83444658 0.74316558 0.34789913] [0.31031066 0.56129773 0.4409883 ] [0.2622917 0.99750129 0.65820089] [0.99658833 0.21559092 0.17096706] [0.70388831 0.8997527 0.88210274] [0.49799755 0.35970518 0.01701071] [0.18151059 0.74077863 0.04036787] [0.83099114 0.40874711 0.68029927] [0.92167637 0.88407129 0.10373225] [0.05429824 0.67769524 0.55407388] [0.27578218 0.47620465 0.16974965] [0.57041835 0.17076969 0.80067824]] spacegroup = 1 cell = [[4.8148, 0, 0], [-1.2542026807833, 4.6937219981073, 0], [-0.35450804425506, -0.16736884359099, 5.9274500315695]] ========================================= Step Time Energy fmax BFGS: 0 13:48:43 -74.493954 2.8079 BFGS: 1 13:48:43 -74.828956 2.6857 BFGS: 2 13:48:43 -75.147974 15.0131 BFGS: 3 13:48:43 -74.405110 19.6926 BFGS: 4 13:48:43 -75.058845 4.5575 BFGS: 5 13:48:44 -75.441417 2.9018 BFGS: 6 13:48:44 -75.153505 5.5517 BFGS: 7 13:48:44 -75.548578 2.4309 BFGS: 8 13:48:44 -75.578987 1.0851 BFGS: 9 13:48:44 -75.549860 8.0266 BFGS: 10 13:48:44 -75.608238 1.7679 BFGS: 11 13:48:45 -75.628212 1.4729 BFGS: 12 13:48:45 -75.638904 0.9011 BFGS: 13 13:48:45 -75.645596 1.5850 BFGS: 14 13:48:45 -75.655277 1.2231 BFGS: 15 13:48:45 -75.663238 2.1689 BFGS: 16 13:48:46 -75.678439 1.8237 BFGS: 17 13:48:46 -75.575811 15.1943 BFGS: 18 13:48:46 -75.690528 1.6431 BFGS: 19 13:48:46 -75.697639 1.3861 BFGS: 20 13:48:46 -75.687360 9.4323 BFGS: 21 13:48:47 -75.713814 0.5146 BFGS: 22 13:48:47 -75.719175 0.3820 BFGS: 23 13:48:47 -75.728007 3.4150 BFGS: 24 13:48:47 -75.734289 2.5221 BFGS: 25 13:48:48 -75.748522 1.2884 BFGS: 26 13:48:48 -75.757457 0.3079 BFGS: 27 13:48:48 -75.763061 0.4702 BFGS: 28 13:48:48 -75.766283 0.8042 BFGS: 29 13:48:48 -75.769092 0.8601 BFGS: 30 13:48:49 -75.770890 0.5414 BFGS: 31 13:48:49 -75.771842 0.0848 BFGS: 32 13:48:49 -75.772389 0.2461 BFGS: 33 13:48:49 -75.773032 0.4404 BFGS: 34 13:48:50 -75.773757 0.4357 BFGS: 35 13:48:50 -75.774276 0.2438 BFGS: 36 13:48:50 -75.774613 0.0633 BFGS: 37 13:48:50 -75.774925 0.1623 BFGS: 38 13:48:50 -75.775243 0.2368 BFGS: 39 13:48:51 -75.775533 0.1914 BFGS: 40 13:48:51 -75.775741 0.0862 BFGS: 41 13:48:51 -75.775862 0.0238 BFGS: 42 13:48:51 -75.775966 0.0461 BFGS: 43 13:48:51 -75.776082 0.0622 BFGS: 44 13:48:52 -75.776201 0.0604 BFGS: 45 13:48:52 -75.776294 0.0302 BFGS: 46 13:48:52 -75.776362 0.0213 BFGS: 47 13:48:52 -75.776415 0.0265 BFGS: 48 13:48:52 -75.776472 0.0331 BFGS: 49 13:48:53 -75.776532 0.0481 BFGS: 50 13:48:53 -75.776592 0.0506 BFGS: 51 13:48:53 -75.776640 0.0333 BFGS: 52 13:48:53 -75.776675 0.0224 BFGS: 53 13:48:54 -75.776699 0.0183 BFGS: 54 13:48:54 -75.776717 0.0211 BFGS: 55 13:48:54 -75.776729 0.0195 BFGS: 56 13:48:54 -75.776734 0.0139 BFGS: 57 13:48:55 -75.776731 0.0052 BFGS: 58 13:48:55 -75.776727 0.0061 BFGS: 59 13:48:55 -75.776722 0.0068 BFGS: 60 13:48:55 -75.776719 0.0044 BFGS: 61 13:48:55 -75.776716 0.0025 BFGS: 62 13:48:56 -75.776715 0.0037 BFGS: 63 13:48:56 -75.776715 0.0048 BFGS: 64 13:48:56 -75.776716 0.0031 BFGS: 65 13:48:56 -75.776715 0.0019 BFGS: 66 13:48:57 -75.776714 0.0033 BFGS: 67 13:48:57 -75.776712 0.0049 BFGS: 68 13:48:57 -75.776708 0.0049 BFGS: 69 13:48:57 -75.776705 0.0033 BFGS: 70 13:48:58 -75.776705 0.0016 BFGS: 71 13:48:58 -75.776705 0.0024 BFGS: 72 13:48:58 -75.776707 0.0030 BFGS: 73 13:48:58 -75.776709 0.0030 BFGS: 74 13:48:59 -75.776710 0.0017 BFGS: 75 13:48:59 -75.776711 0.0010 BFGS: 76 13:48:59 -75.776712 0.0013 BFGS: 77 13:48:59 -75.776713 0.0023 BFGS: 78 13:49:00 -75.776714 0.0022 BFGS: 79 13:49:00 -75.776715 0.0011 BFGS: 80 13:49:00 -75.776715 0.0004 BFGS: 81 13:49:00 -75.776716 0.0009 BFGS: 82 13:49:01 -75.776716 0.0013 BFGS: 83 13:49:01 -75.776716 0.0010 BFGS: 84 13:49:01 -75.776716 0.0003 BFGS: 85 13:49:01 -75.776717 0.0005 BFGS: 86 13:49:01 -75.776717 0.0007 BFGS: 87 13:49:02 -75.776717 0.0006 BFGS: 88 13:49:02 -75.776717 0.0003 BFGS: 89 13:49:02 -75.776717 0.0002 BFGS: 90 13:49:02 -75.776717 0.0003 BFGS: 91 13:49:03 -75.776717 0.0004 BFGS: 92 13:49:03 -75.776717 0.0002 BFGS: 93 13:49:03 -75.776717 0.0001 BFGS: 94 13:49:03 -75.776717 0.0002 BFGS: 95 13:49:04 -75.776717 0.0001 BFGS: 96 13:49:04 -75.776717 0.0001 BFGS: 97 13:49:04 -75.776717 0.0001 BFGS: 98 13:49:04 -75.776717 0.0002 BFGS: 99 13:49:04 -75.776717 0.0002 BFGS: 100 13:49:05 -75.776717 0.0001 BFGS: 101 13:49:05 -75.776717 0.0001 BFGS: 102 13:49:05 -75.776717 0.0002 BFGS: 103 13:49:05 -75.776717 0.0002 BFGS: 104 13:49:06 -75.776717 0.0001 BFGS: 105 13:49:06 -75.776717 0.0000 BFGS: 106 13:49:06 -75.776717 0.0000 BFGS: 107 13:49:06 -75.776717 0.0000 BFGS: 108 13:49:07 -75.776717 0.0000 BFGS: 109 13:49:07 -75.776717 0.0000 BFGS: 110 13:49:07 -75.776717 0.0000 BFGS: 111 13:49:07 -75.776717 0.0000 BFGS: 112 13:49:07 -75.776717 0.0000 BFGS: 113 13:49:08 -75.776717 0.0001 BFGS: 114 13:49:08 -75.776717 0.0001 BFGS: 115 13:49:08 -75.776717 0.0000 BFGS: 116 13:49:08 -75.776717 0.0000 BFGS: 117 13:49:09 -75.776717 0.0000 BFGS: 118 13:49:09 -75.776717 0.0000 BFGS: 119 13:49:09 -75.776717 0.0000 BFGS: 120 13:49:09 -75.776717 0.0000 BFGS: 121 13:49:09 -75.776717 0.0000 BFGS: 122 13:49:10 -75.776717 0.0000 BFGS: 123 13:49:10 -75.776717 0.0000 BFGS: 124 13:49:10 -75.776717 0.0000 BFGS: 125 13:49:10 -75.776717 0.0000 BFGS: 126 13:49:11 -75.776717 0.0000 BFGS: 127 13:49:11 -75.776717 0.0000 BFGS: 128 13:49:11 -75.776717 0.0000 BFGS: 129 13:49:11 -75.776717 0.0000 BFGS: 130 13:49:12 -75.776717 0.0000 BFGS: 131 13:49:12 -75.776717 0.0000 BFGS: 132 13:49:12 -75.776717 0.0000 BFGS: 133 13:49:12 -75.776717 0.0000 BFGS: 134 13:49:12 -75.776717 0.0000 BFGS: 135 13:49:13 -75.776717 0.0000 BFGS: 136 13:49:13 -75.776717 0.0000 BFGS: 137 13:49:13 -75.776717 0.0000 BFGS: 138 13:49:13 -75.776717 0.0000 BFGS: 139 13:49:14 -75.776717 0.0000 BFGS: 140 13:49:14 -75.776717 0.0000 BFGS: 141 13:49:14 -75.776717 0.0000 BFGS: 142 13:49:14 -75.776717 0.0000 BFGS: 143 13:49:15 -75.776717 0.0000 BFGS: 144 13:49:15 -75.776717 0.0000 BFGS: 145 13:49:15 -75.776717 0.0000 BFGS: 146 13:49:15 -75.776717 0.0000 BFGS: 147 13:49:16 -75.776717 0.0000 BFGS: 148 13:49:16 -75.776717 0.0000 BFGS: 149 13:49:16 -75.776717 0.0000 BFGS: 150 13:49:16 -75.776717 0.0000 BFGS: 151 13:49:17 -75.776717 0.0000 BFGS: 152 13:49:17 -75.776717 0.0000 BFGS: 153 13:49:17 -75.776717 0.0000 BFGS: 154 13:49:17 -75.776717 0.0000 BFGS: 155 13:49:18 -75.776717 0.0000 BFGS: 156 13:49:18 -75.776717 0.0000 BFGS: 157 13:49:18 -75.776717 0.0000 BFGS: 158 13:49:18 -75.776717 0.0000 BFGS: 159 13:49:19 -75.776717 0.0000 BFGS: 160 13:49:19 -75.776717 0.0000 BFGS: 161 13:49:19 -75.776717 0.0000 BFGS: 162 13:49:20 -75.776717 0.0000 BFGS: 163 13:49:20 -75.776717 0.0000 BFGS: 164 13:49:20 -75.776717 0.0000 BFGS: 165 13:49:20 -75.776717 0.0000 BFGS: 166 13:49:21 -75.776717 0.0000 BFGS: 167 13:49:21 -75.776717 0.0000 BFGS: 168 13:49:21 -75.776717 0.0000 BFGS: 169 13:49:22 -75.776717 0.0000 BFGS: 170 13:49:22 -75.776717 0.0000 BFGS: 171 13:49:22 -75.776717 0.0000 BFGS: 172 13:49:22 -75.776717 0.0000 BFGS: 173 13:49:23 -75.776717 0.0000 BFGS: 174 13:49:23 -75.776717 0.0000 BFGS: 175 13:49:23 -75.776717 0.0000 BFGS: 176 13:49:23 -75.776717 0.0000 BFGS: 177 13:49:24 -75.776717 0.0000 BFGS: 178 13:49:24 -75.776717 0.0000 BFGS: 179 13:49:24 -75.776717 0.0000 BFGS: 180 13:49:25 -75.776717 0.0000 BFGS: 181 13:49:25 -75.776717 0.0000 BFGS: 182 13:49:25 -75.776717 0.0000 BFGS: 183 13:49:25 -75.776717 0.0000 BFGS: 184 13:49:26 -75.776717 0.0000 BFGS: 185 13:49:26 -75.776717 0.0000 BFGS: 186 13:49:26 -75.776717 0.0000 BFGS: 187 13:49:27 -75.776717 0.0000 BFGS: 188 13:49:27 -75.776717 0.0000 BFGS: 189 13:49:27 -75.776717 0.0000 BFGS: 190 13:49:27 -75.776717 0.0000 BFGS: 191 13:49:28 -75.776717 0.0000 BFGS: 192 13:49:28 -75.776717 0.0000 BFGS: 193 13:49:28 -75.776717 0.0000 BFGS: 194 13:49:28 -75.776717 0.0000 BFGS: 195 13:49:29 -75.776717 0.0000 BFGS: 196 13:49:29 -75.776717 0.0000 BFGS: 197 13:49:29 -75.776717 0.0000 BFGS: 198 13:49:29 -75.776717 0.0000 BFGS: 199 13:49:30 -75.776717 0.0000 BFGS: 200 13:49:30 -75.776717 0.0000 BFGS: 201 13:49:30 -75.776717 0.0000 BFGS: 202 13:49:30 -75.776717 0.0000 BFGS: 203 13:49:31 -75.776717 0.0000 BFGS: 204 13:49:31 -75.776717 0.0000 BFGS: 205 13:49:31 -75.776717 0.0000 BFGS: 206 13:49:31 -75.776717 0.0000 BFGS: 207 13:49:32 -75.776717 0.0000 BFGS: 208 13:49:32 -75.776717 0.0000 BFGS: 209 13:49:32 -75.776717 0.0000 BFGS: 210 13:49:32 -75.776717 0.0000 BFGS: 211 13:49:33 -75.776717 0.0000 BFGS: 212 13:49:33 -75.776717 0.0000 BFGS: 213 13:49:33 -75.776717 0.0000 BFGS: 214 13:49:34 -75.776717 0.0000 BFGS: 215 13:49:34 -75.776717 0.0000 BFGS: 216 13:49:34 -75.776717 0.0000 BFGS: 217 13:49:35 -75.776717 0.0000 BFGS: 218 13:49:35 -75.776717 0.0000 BFGS: 219 13:49:35 -75.776717 0.0000 BFGS: 220 13:49:36 -75.776717 0.0000 BFGS: 221 13:49:36 -75.776717 0.0000 BFGS: 222 13:49:36 -75.776717 0.0000 BFGS: 223 13:49:37 -75.776717 0.0000 BFGS: 224 13:49:37 -75.776717 0.0000 BFGS: 225 13:49:37 -75.776717 0.0000 BFGS: 226 13:49:38 -75.776717 0.0000 BFGS: 227 13:49:38 -75.776717 0.0000 BFGS: 228 13:49:38 -75.776717 0.0000 BFGS: 229 13:49:39 -75.776717 0.0000 BFGS: 230 13:49:39 -75.776717 0.0000 BFGS: 231 13:49:39 -75.776717 0.0000 BFGS: 232 13:49:40 -75.776717 0.0000 BFGS: 233 13:49:40 -75.776717 0.0000 BFGS: 234 13:49:40 -75.776717 0.0000 BFGS: 235 13:49:41 -75.776717 0.0000 BFGS: 236 13:49:41 -75.776717 0.0000 BFGS: 237 13:49:42 -75.776717 0.0000 BFGS: 238 13:49:42 -75.776717 0.0000 BFGS: 239 13:49:42 -75.776717 0.0000 BFGS: 240 13:49:43 -75.776717 0.0000 BFGS: 241 13:49:43 -75.776717 0.0000 BFGS: 242 13:49:43 -75.776717 0.0000 BFGS: 243 13:49:44 -75.776717 0.0000 BFGS: 244 13:49:44 -75.776717 0.0000 BFGS: 245 13:49:45 -75.776717 0.0000 BFGS: 246 13:49:45 -75.776717 0.0000 BFGS: 247 13:49:45 -75.776717 0.0000 BFGS: 248 13:49:46 -75.776717 0.0000 BFGS: 249 13:49:46 -75.776717 0.0000 BFGS: 250 13:49:46 -75.776717 0.0000 BFGS: 251 13:49:47 -75.776717 0.0000 BFGS: 252 13:49:47 -75.776717 0.0000 BFGS: 253 13:49:47 -75.776717 0.0000 BFGS: 254 13:49:48 -75.776717 0.0000 BFGS: 255 13:49:48 -75.776717 0.0000 BFGS: 256 13:49:49 -75.776717 0.0000 BFGS: 257 13:49:49 -75.776717 0.0000 BFGS: 258 13:49:49 -75.776717 0.0000 BFGS: 259 13:49:50 -75.776717 0.0000 BFGS: 260 13:49:50 -75.776717 0.0000 BFGS: 261 13:49:50 -75.776717 0.0000 BFGS: 262 13:49:51 -75.776717 0.0000 BFGS: 263 13:49:51 -75.776717 0.0000 BFGS: 264 13:49:52 -75.776717 0.0000 BFGS: 265 13:49:52 -75.776717 0.0000 BFGS: 266 13:49:52 -75.776717 0.0000 BFGS: 267 13:49:53 -75.776717 0.0000 BFGS: 268 13:49:53 -75.776717 0.0000 BFGS: 269 13:49:53 -75.776717 0.0000 BFGS: 270 13:49:54 -75.776717 0.0000 BFGS: 271 13:49:54 -75.776717 0.0000 BFGS: 272 13:49:54 -75.776717 0.0000 BFGS: 273 13:49:54 -75.776717 0.0000 BFGS: 274 13:49:55 -75.776717 0.0000 BFGS: 275 13:49:55 -75.776717 0.0000 BFGS: 276 13:49:55 -75.776717 0.0000 BFGS: 277 13:49:56 -75.776717 0.0000 BFGS: 278 13:49:56 -75.776717 0.0000 BFGS: 279 13:49:56 -75.776717 0.0000 Minimization converged after 279 steps. Maximum force component: 7.23525736759815e-09 eV/Angstrom Maximum stress component: 4.666300968786656e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.85295127 0.76213843 0.37201609] [0.29410983 0.56194575 0.40480605] [0.30140616 0.98297177 0.65138464] [0.98072935 0.21557058 0.18037273] [0.70507753 0.91719129 0.91393558] [0.47139399 0.34345128 0.99553112] [0.15767861 0.73973544 0.04623208] [0.85075059 0.40733527 0.68119962] [0.90749554 0.87667984 0.12220892] [0.07269097 0.6839124 0.55112867] [0.26626237 0.47517384 0.14533269] [0.57965378 0.16917412 0.80192179]] cellpar = Cell([[4.821930834167072, -0.030203709470479036, 0.08515052715044892], [-1.286161646260061, 4.594212370686769, 0.05778394904668747], [-0.250398926313008, -0.061832285081927965, 6.0644890034210714]]) forces = [[ 1.63933761e-09 1.66918356e-10 -4.92503044e-09] [ 2.46389634e-10 2.56518092e-09 1.25959979e-09] [-3.10599308e-09 -1.89358558e-09 5.55205855e-10] [ 2.93206106e-09 -8.78306690e-10 7.13161824e-09] [-2.00602306e-10 1.73129928e-09 -2.18092565e-10] [ 2.71197330e-09 8.44181227e-10 -2.46081936e-09] [-1.40758360e-09 -7.23525737e-09 -2.73088518e-11] [-1.37581642e-09 -1.16513024e-10 -4.68886902e-10] [-3.50040673e-09 5.40281469e-09 -1.87392830e-09] [ 2.88521560e-09 2.54983765e-09 3.74881062e-09] [ 4.91834996e-09 -3.81897060e-09 -3.33094308e-09] [-5.74289745e-09 6.82374570e-10 6.09757090e-10]] stress = [-1.36685540e-10 -6.70122595e-11 -4.66630097e-10 -1.61852533e-10 -1.54355313e-11 -3.13259734e-10] energy per atom = -6.218719771591213 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.41459729 0.00821986 0.02949074] [0.58625089 0.9918205 0.50884854] [0.0121485 0.77078629 0.28170374] [0.98828716 0.22919128 0.78031836] [0.20125141 0.28788392 0.28417671] [0.79932241 0.71162227 0.78413436] [0.20658201 0.70532472 0.78417706] [0.79242869 0.29549605 0.27851723] [0.99595039 0.34010478 0.50398068] [0.0044278 0.65861506 0.00501054] [0.00193537 0.66366922 0.56105863] [0.99681808 0.33726605 0.0604834 ]] spacegroup = 1 cell = [[5.8657, 0, 0], [0.10583766879423, 7.2057227699839, 0], [-0.030460242683106, -0.025171762455893, 5.1971497809848]] ========================================= Step Time Energy fmax BFGS: 0 13:50:12 -50.390852 17.2158 BFGS: 1 13:50:12 -54.682023 5.5715 BFGS: 2 13:50:13 -55.969807 4.5851 BFGS: 3 13:50:13 -56.958277 3.4758 BFGS: 4 13:50:13 -57.639252 2.7859 BFGS: 5 13:50:13 -56.744065 26.9591 BFGS: 6 13:50:13 -57.752828 23.8810 BFGS: 7 13:50:13 -57.932563 5.6296 BFGS: 8 13:50:14 -58.136311 3.0379 BFGS: 9 13:50:14 -58.231183 2.2737 BFGS: 10 13:50:14 -58.324541 1.4826 BFGS: 11 13:50:14 -58.392535 1.2478 BFGS: 12 13:50:14 -58.456064 1.5369 BFGS: 13 13:50:14 -58.524572 2.5874 BFGS: 14 13:50:15 -58.596234 3.2736 BFGS: 15 13:50:15 -58.649828 2.2945 BFGS: 16 13:50:15 -58.683877 1.1596 BFGS: 17 13:50:15 -58.718196 0.5838 BFGS: 18 13:50:15 -58.737914 0.4268 BFGS: 19 13:50:15 -58.753907 0.3811 BFGS: 20 13:50:16 -58.765456 0.4400 BFGS: 21 13:50:16 -58.774945 0.4413 BFGS: 22 13:50:16 -58.783778 0.2607 BFGS: 23 13:50:16 -58.789549 0.4370 BFGS: 24 13:50:16 -58.793660 0.3299 BFGS: 25 13:50:16 -58.796722 0.3378 BFGS: 26 13:50:17 -58.800835 0.2611 BFGS: 27 13:50:17 -58.804368 0.1552 BFGS: 28 13:50:17 -58.807929 0.2281 BFGS: 29 13:50:17 -58.811362 0.3220 BFGS: 30 13:50:17 -58.817003 0.4843 BFGS: 31 13:50:17 -58.824983 0.5628 BFGS: 32 13:50:17 -58.833635 0.5732 BFGS: 33 13:50:18 -58.842398 0.5253 BFGS: 34 13:50:18 -58.850602 0.4440 BFGS: 35 13:50:18 -58.857772 0.3423 BFGS: 36 13:50:18 -58.863695 0.2356 BFGS: 37 13:50:18 -58.868471 0.2111 BFGS: 38 13:50:18 -58.872387 0.2055 BFGS: 39 13:50:18 -58.875817 0.2047 BFGS: 40 13:50:18 -58.879057 0.2061 BFGS: 41 13:50:19 -58.882295 0.2346 BFGS: 42 13:50:19 -58.885597 0.2787 BFGS: 43 13:50:19 -58.888967 0.3056 BFGS: 44 13:50:19 -58.892371 0.3192 BFGS: 45 13:50:19 -58.895773 0.3201 BFGS: 46 13:50:19 -58.899142 0.3118 BFGS: 47 13:50:19 -58.902461 0.2961 BFGS: 48 13:50:20 -58.905722 0.2761 BFGS: 49 13:50:20 -58.908924 0.2537 BFGS: 50 13:50:20 -58.912073 0.2310 BFGS: 51 13:50:20 -58.915176 0.2297 BFGS: 52 13:50:20 -58.918242 0.2353 BFGS: 53 13:50:20 -58.921280 0.2385 BFGS: 54 13:50:20 -58.924301 0.2404 BFGS: 55 13:50:20 -58.927314 0.2412 BFGS: 56 13:50:21 -58.930332 0.2412 BFGS: 57 13:50:21 -58.933363 0.2407 BFGS: 58 13:50:21 -58.936421 0.2398 BFGS: 59 13:50:21 -58.939521 0.2384 BFGS: 60 13:50:21 -58.942677 0.2365 BFGS: 61 13:50:21 -58.945909 0.2339 BFGS: 62 13:50:21 -58.949239 0.2305 BFGS: 63 13:50:21 -58.952692 0.2261 BFGS: 64 13:50:22 -58.956297 0.2205 BFGS: 65 13:50:22 -58.960088 0.2133 BFGS: 66 13:50:22 -58.964102 0.2044 BFGS: 67 13:50:22 -58.968381 0.1932 BFGS: 68 13:50:22 -58.972967 0.1792 BFGS: 69 13:50:22 -58.977903 0.1710 BFGS: 70 13:50:22 -58.983221 0.1700 BFGS: 71 13:50:22 -58.988932 0.2024 BFGS: 72 13:50:23 -58.994084 0.2249 BFGS: 73 13:50:23 -58.997795 0.2009 BFGS: 74 13:50:23 -59.001317 0.1682 BFGS: 75 13:50:23 -59.004729 0.1739 BFGS: 76 13:50:23 -59.008284 0.1789 BFGS: 77 13:50:23 -59.012076 0.1828 BFGS: 78 13:50:23 -59.016117 0.1945 BFGS: 79 13:50:23 -59.020392 0.2113 BFGS: 80 13:50:24 -59.024898 0.2497 BFGS: 81 13:50:24 -59.029646 0.2853 BFGS: 82 13:50:24 -59.034680 0.3187 BFGS: 83 13:50:24 -59.040090 0.3502 BFGS: 84 13:50:24 -59.046053 0.3802 BFGS: 85 13:50:24 -59.052924 0.4079 BFGS: 86 13:50:24 -59.061564 0.4306 BFGS: 87 13:50:24 -59.070690 0.4311 BFGS: 88 13:50:25 -59.078100 0.3948 BFGS: 89 13:50:25 -59.083267 0.3373 BFGS: 90 13:50:25 -59.087456 0.2751 BFGS: 91 13:50:25 -59.091235 0.2515 BFGS: 92 13:50:25 -59.094736 0.2309 BFGS: 93 13:50:25 -59.097979 0.2081 BFGS: 94 13:50:25 -59.100944 0.1838 BFGS: 95 13:50:25 -59.103603 0.1585 BFGS: 96 13:50:26 -59.105927 0.1410 BFGS: 97 13:50:26 -59.107898 0.1551 BFGS: 98 13:50:26 -59.109517 0.1526 BFGS: 99 13:50:26 -59.110821 0.1313 BFGS: 100 13:50:26 -59.111850 0.0896 BFGS: 101 13:50:26 -59.112811 0.1032 BFGS: 102 13:50:26 -59.113888 0.1082 BFGS: 103 13:50:26 -59.115195 0.1450 BFGS: 104 13:50:27 -59.116613 0.1992 BFGS: 105 13:50:27 -59.117622 0.1795 BFGS: 106 13:50:27 -59.118578 0.1131 BFGS: 107 13:50:27 -59.119419 0.1305 BFGS: 108 13:50:27 -59.120494 0.1923 BFGS: 109 13:50:27 -59.121866 0.3313 BFGS: 110 13:50:27 -59.123171 0.3327 BFGS: 111 13:50:28 -59.124659 0.2880 BFGS: 112 13:50:28 -59.126586 0.1237 BFGS: 113 13:50:28 -59.128228 0.0844 BFGS: 114 13:50:28 -59.129603 0.1047 BFGS: 115 13:50:28 -59.130935 0.1389 BFGS: 116 13:50:28 -59.132290 0.1726 BFGS: 117 13:50:28 -59.133667 0.2049 BFGS: 118 13:50:28 -59.135064 0.2388 BFGS: 119 13:50:29 -59.136482 0.2723 BFGS: 120 13:50:29 -59.137926 0.3048 BFGS: 121 13:50:29 -59.139404 0.3375 BFGS: 122 13:50:29 -59.140929 0.3695 BFGS: 123 13:50:29 -59.142528 0.4006 BFGS: 124 13:50:29 -59.144239 0.4282 BFGS: 125 13:50:30 -59.146077 0.4478 BFGS: 126 13:50:30 -59.148027 0.4502 BFGS: 127 13:50:30 -59.150185 0.4258 BFGS: 128 13:50:30 -59.152552 0.3624 BFGS: 129 13:50:30 -59.155285 0.2430 BFGS: 130 13:50:30 -59.158070 0.1122 BFGS: 131 13:50:30 -59.159940 0.0926 BFGS: 132 13:50:31 -59.161197 0.1080 BFGS: 133 13:50:31 -59.161891 0.0960 BFGS: 134 13:50:31 -59.162801 0.0845 BFGS: 135 13:50:31 -59.164062 0.0863 BFGS: 136 13:50:31 -59.165619 0.0841 BFGS: 137 13:50:31 -59.166826 0.0998 BFGS: 138 13:50:31 -59.168174 0.1424 BFGS: 139 13:50:32 -59.169206 0.1500 BFGS: 140 13:50:32 -59.170708 0.1280 BFGS: 141 13:50:32 -59.172759 0.1047 BFGS: 142 13:50:32 -59.174899 0.1374 BFGS: 143 13:50:32 -59.176743 0.2309 BFGS: 144 13:50:32 -59.178258 0.2348 BFGS: 145 13:50:33 -59.179991 0.1816 BFGS: 146 13:50:33 -59.181951 0.1456 BFGS: 147 13:50:33 -59.183488 0.1082 BFGS: 148 13:50:33 -59.184730 0.2367 BFGS: 149 13:50:33 -59.185809 0.1854 BFGS: 150 13:50:33 -59.186895 0.1508 BFGS: 151 13:50:33 -59.188745 0.1222 BFGS: 152 13:50:34 -59.190934 0.1071 BFGS: 153 13:50:34 -59.193500 0.1251 BFGS: 154 13:50:34 -59.195438 0.1765 BFGS: 155 13:50:34 -59.197283 0.1900 BFGS: 156 13:50:34 -59.199199 0.1832 BFGS: 157 13:50:34 -59.201296 0.1588 BFGS: 158 13:50:34 -59.203598 0.1115 BFGS: 159 13:50:34 -59.206259 0.1238 BFGS: 160 13:50:35 -59.209379 0.2298 BFGS: 161 13:50:35 -59.212029 0.2182 BFGS: 162 13:50:35 -59.215758 0.4338 BFGS: 163 13:50:35 -59.220560 0.4369 BFGS: 164 13:50:35 -59.228801 0.5029 BFGS: 165 13:50:35 -59.239461 0.5684 BFGS: 166 13:50:35 -59.249030 0.5749 BFGS: 167 13:50:36 -59.259885 0.6218 BFGS: 168 13:50:36 -59.268889 0.5558 BFGS: 169 13:50:36 -59.278222 0.6185 BFGS: 170 13:50:36 -59.289254 0.5302 BFGS: 171 13:50:36 -59.296949 0.5139 BFGS: 172 13:50:36 -59.304668 0.4104 BFGS: 173 13:50:36 -59.310210 0.3425 BFGS: 174 13:50:37 -59.315026 0.2578 BFGS: 175 13:50:37 -59.318335 0.1308 BFGS: 176 13:50:37 -59.319507 0.3318 BFGS: 177 13:50:37 -59.321703 0.2216 BFGS: 178 13:50:37 -59.322967 0.1841 BFGS: 179 13:50:37 -59.324971 0.1144 BFGS: 180 13:50:37 -59.326343 0.1317 BFGS: 181 13:50:38 -59.327084 0.2014 BFGS: 182 13:50:38 -59.327752 0.1505 BFGS: 183 13:50:38 -59.328798 0.1143 BFGS: 184 13:50:38 -59.329530 0.1268 BFGS: 185 13:50:38 -59.330443 0.1161 BFGS: 186 13:50:38 -59.331358 0.0866 BFGS: 187 13:50:38 -59.332034 0.0781 BFGS: 188 13:50:39 -59.332466 0.0673 BFGS: 189 13:50:39 -59.332775 0.0624 BFGS: 190 13:50:39 -59.333174 0.0898 BFGS: 191 13:50:39 -59.333972 0.1362 BFGS: 192 13:50:39 -59.335397 0.1729 BFGS: 193 13:50:39 -59.337379 0.1498 BFGS: 194 13:50:39 -59.339076 0.0801 BFGS: 195 13:50:40 -59.339790 0.0543 BFGS: 196 13:50:40 -59.340066 0.0702 BFGS: 197 13:50:40 -59.340216 0.0662 BFGS: 198 13:50:40 -59.340354 0.0504 BFGS: 199 13:50:40 -59.340554 0.0274 BFGS: 200 13:50:40 -59.340865 0.0534 BFGS: 201 13:50:40 -59.341263 0.0739 BFGS: 202 13:50:41 -59.341604 0.0606 BFGS: 203 13:50:41 -59.341802 0.0379 BFGS: 204 13:50:41 -59.341917 0.0278 BFGS: 205 13:50:41 -59.342019 0.0248 BFGS: 206 13:50:41 -59.342154 0.0317 BFGS: 207 13:50:41 -59.342364 0.0468 BFGS: 208 13:50:41 -59.342718 0.0602 BFGS: 209 13:50:42 -59.343297 0.0683 BFGS: 210 13:50:42 -59.344127 0.1101 BFGS: 211 13:50:42 -59.345099 0.1359 BFGS: 212 13:50:42 -59.346091 0.1281 BFGS: 213 13:50:42 -59.347091 0.0969 BFGS: 214 13:50:42 -59.348138 0.1177 BFGS: 215 13:50:42 -59.349472 0.1740 BFGS: 216 13:50:43 -59.350985 0.2153 BFGS: 217 13:50:43 -59.352660 0.2423 BFGS: 218 13:50:43 -59.354473 0.2579 BFGS: 219 13:50:43 -59.356387 0.2662 BFGS: 220 13:50:43 -59.358412 0.2650 BFGS: 221 13:50:43 -59.360448 0.2670 BFGS: 222 13:50:43 -59.362557 0.2333 BFGS: 223 13:50:44 -59.364487 0.2506 BFGS: 224 13:50:44 -59.366536 0.2147 BFGS: 225 13:50:44 -59.368508 0.2122 BFGS: 226 13:50:44 -59.370453 0.1959 BFGS: 227 13:50:44 -59.372270 0.1838 BFGS: 228 13:50:44 -59.374007 0.1598 BFGS: 229 13:50:44 -59.375541 0.1439 BFGS: 230 13:50:44 -59.376982 0.1069 BFGS: 231 13:50:45 -59.378136 0.1117 BFGS: 232 13:50:45 -59.379224 0.1172 BFGS: 233 13:50:45 -59.380059 0.1238 BFGS: 234 13:50:45 -59.380823 0.1300 BFGS: 235 13:50:45 -59.381671 0.1356 BFGS: 236 13:50:45 -59.382520 0.1423 BFGS: 237 13:50:45 -59.383749 0.1467 BFGS: 238 13:50:46 -59.385034 0.1523 BFGS: 239 13:50:46 -59.386657 0.1788 BFGS: 240 13:50:46 -59.388454 0.1943 BFGS: 241 13:50:46 -59.390452 0.2159 BFGS: 242 13:50:46 -59.392636 0.2249 BFGS: 243 13:50:46 -59.394907 0.2398 BFGS: 244 13:50:46 -59.397387 0.2479 BFGS: 245 13:50:47 -59.399923 0.2551 BFGS: 246 13:50:47 -59.402655 0.2637 BFGS: 247 13:50:47 -59.405434 0.2648 BFGS: 248 13:50:47 -59.408408 0.2743 BFGS: 249 13:50:47 -59.411425 0.2699 BFGS: 250 13:50:47 -59.414631 0.2799 BFGS: 251 13:50:48 -59.417950 0.2733 BFGS: 252 13:50:48 -59.421383 0.2820 BFGS: 253 13:50:48 -59.425089 0.2755 BFGS: 254 13:50:48 -59.428734 0.2828 BFGS: 255 13:50:48 -59.432922 0.2782 BFGS: 256 13:50:48 -59.436784 0.2816 BFGS: 257 13:50:49 -59.441412 0.2839 BFGS: 258 13:50:49 -59.445619 0.2803 BFGS: 259 13:50:49 -59.450622 0.2911 BFGS: 260 13:50:49 -59.455199 0.2782 BFGS: 261 13:50:49 -59.460633 0.3006 BFGS: 262 13:50:49 -59.465552 0.2792 BFGS: 263 13:50:49 -59.471410 0.3078 BFGS: 264 13:50:50 -59.476701 0.2952 BFGS: 265 13:50:50 -59.482773 0.3023 BFGS: 266 13:50:50 -59.488467 0.3087 BFGS: 267 13:50:50 -59.494069 0.3090 BFGS: 268 13:50:50 -59.499660 0.3127 BFGS: 269 13:50:50 -59.504791 0.2976 BFGS: 270 13:50:51 -59.510284 0.3013 BFGS: 271 13:50:51 -59.515757 0.2507 BFGS: 272 13:50:51 -59.522075 0.2668 BFGS: 273 13:50:51 -59.528596 0.2123 BFGS: 274 13:50:51 -59.536779 0.1938 BFGS: 275 13:50:51 -59.544642 0.2600 BFGS: 276 13:50:52 -59.548693 0.2476 BFGS: 277 13:50:52 -59.553892 0.2617 BFGS: 278 13:50:52 -59.558404 0.2016 BFGS: 279 13:50:52 -59.561548 0.1720 BFGS: 280 13:50:52 -59.564373 0.0911 BFGS: 281 13:50:52 -59.567008 0.1311 BFGS: 282 13:50:53 -59.568128 0.1031 BFGS: 283 13:50:53 -59.568601 0.0863 BFGS: 284 13:50:53 -59.569115 0.0580 BFGS: 285 13:50:53 -59.569952 0.0571 BFGS: 286 13:50:53 -59.571072 0.0984 BFGS: 287 13:50:53 -59.572545 0.1149 BFGS: 288 13:50:53 -59.574302 0.2401 BFGS: 289 13:50:54 -59.576414 0.1883 BFGS: 290 13:50:54 -59.578724 0.2566 BFGS: 291 13:50:54 -59.580517 0.1201 BFGS: 292 13:50:54 -59.581581 0.0800 BFGS: 293 13:50:54 -59.582155 0.0869 BFGS: 294 13:50:54 -59.582513 0.0642 BFGS: 295 13:50:54 -59.582757 0.0694 BFGS: 296 13:50:55 -59.583073 0.0749 BFGS: 297 13:50:55 -59.583591 0.0789 BFGS: 298 13:50:55 -59.584560 0.0936 BFGS: 299 13:50:55 -59.586258 0.1631 BFGS: 300 13:50:55 -59.588594 0.1492 BFGS: 301 13:50:55 -59.590592 0.1829 BFGS: 302 13:50:55 -59.591668 0.0682 BFGS: 303 13:50:56 -59.592117 0.1037 BFGS: 304 13:50:56 -59.592355 0.0341 BFGS: 305 13:50:56 -59.592490 0.0395 BFGS: 306 13:50:56 -59.592532 0.0296 BFGS: 307 13:50:56 -59.592581 0.0411 BFGS: 308 13:50:56 -59.592608 0.0373 BFGS: 309 13:50:56 -59.592660 0.0515 BFGS: 310 13:50:57 -59.592717 0.0505 BFGS: 311 13:50:57 -59.592792 0.0463 BFGS: 312 13:50:57 -59.592896 0.0401 BFGS: 313 13:50:57 -59.593022 0.0339 BFGS: 314 13:50:57 -59.593138 0.0194 BFGS: 315 13:50:57 -59.593191 0.0107 BFGS: 316 13:50:57 -59.593203 0.0079 BFGS: 317 13:50:58 -59.593200 0.0042 BFGS: 318 13:50:58 -59.593197 0.0044 BFGS: 319 13:50:58 -59.593194 0.0047 BFGS: 320 13:50:58 -59.593194 0.0049 BFGS: 321 13:50:58 -59.593195 0.0084 BFGS: 322 13:50:58 -59.593202 0.0138 BFGS: 323 13:50:59 -59.593224 0.0219 BFGS: 324 13:50:59 -59.593284 0.0309 BFGS: 325 13:50:59 -59.593422 0.0411 BFGS: 326 13:50:59 -59.593629 0.0409 BFGS: 327 13:50:59 -59.593846 0.0372 BFGS: 328 13:50:59 -59.594014 0.0180 BFGS: 329 13:50:59 -59.594067 0.0080 BFGS: 330 13:50:59 -59.594087 0.0077 BFGS: 331 13:51:00 -59.594100 0.0076 BFGS: 332 13:51:00 -59.594122 0.0077 BFGS: 333 13:51:00 -59.594148 0.0099 BFGS: 334 13:51:00 -59.594194 0.0188 BFGS: 335 13:51:00 -59.594285 0.0322 BFGS: 336 13:51:00 -59.594492 0.0512 BFGS: 337 13:51:01 -59.594795 0.0685 BFGS: 338 13:51:01 -59.595173 0.0814 BFGS: 339 13:51:01 -59.595638 0.0924 BFGS: 340 13:51:01 -59.596193 0.1013 BFGS: 341 13:51:01 -59.596843 0.1085 BFGS: 342 13:51:01 -59.597583 0.1130 BFGS: 343 13:51:02 -59.598405 0.1147 BFGS: 344 13:51:02 -59.599288 0.1114 BFGS: 345 13:51:02 -59.600202 0.1034 BFGS: 346 13:51:02 -59.601083 0.0860 BFGS: 347 13:51:02 -59.601815 0.0623 BFGS: 348 13:51:03 -59.602097 0.0139 BFGS: 349 13:51:03 -59.602123 0.0345 BFGS: 350 13:51:03 -59.602116 0.0240 BFGS: 351 13:51:03 -59.602141 0.0065 BFGS: 352 13:51:03 -59.602145 0.0109 BFGS: 353 13:51:03 -59.602144 0.0009 BFGS: 354 13:51:04 -59.602144 0.0003 BFGS: 355 13:51:04 -59.602144 0.0001 BFGS: 356 13:51:04 -59.602144 0.0001 BFGS: 357 13:51:04 -59.602144 0.0000 BFGS: 358 13:51:04 -59.602144 0.0000 BFGS: 359 13:51:04 -59.602144 0.0000 BFGS: 360 13:51:05 -59.602144 0.0000 BFGS: 361 13:51:05 -59.602144 0.0000 BFGS: 362 13:51:05 -59.602144 0.0000 BFGS: 363 13:51:05 -59.602144 0.0000 BFGS: 364 13:51:05 -59.602144 0.0000 BFGS: 365 13:51:06 -59.602144 0.0000 BFGS: 366 13:51:06 -59.602144 0.0000 Minimization converged after 366 steps. Maximum force component: 6.408906853759259e-09 eV/Angstrom Maximum stress component: 1.3281963963649877e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.39365582 0.28731163 0.79493178] [0.60634418 0.71268837 0.34871822] [0.14621556 0.79243113 0.36869455] [0.85378444 0.20756887 0.77495545] [0.04732083 0.27561858 0.28572898] [0.95267917 0.72438142 0.85792102] [0.27170226 0.72438142 0.85792102] [0.72829774 0.27561858 0.28572898] [0.89078911 0.28157823 0.50584507] [0.10926626 0.71853253 0.07610565] [0.10921088 0.71842177 0.63780493] [0.89073373 0.28146747 0.06754435]] cellpar = Cell([[6.621967016864533, -1.6510284623232565, -0.07706873052559474], [-1.7886699241739974, 6.956394933053099, -0.5005712703099836], [-0.011069306700896646, -0.3017497279133824, 5.513219192808436]]) forces = [[ 9.91321525e-11 8.71509093e-11 1.31682252e-11] [-7.33993836e-11 1.45255686e-12 1.56169788e-11] [ 7.36225179e-10 1.16631744e-09 3.16584239e-12] [-8.83710355e-11 3.26397544e-11 -2.22179815e-09] [ 2.73187553e-09 -1.53327896e-09 -4.44649299e-10] [ 2.09735572e-09 -6.57689795e-10 2.05717964e-09] [-1.83038639e-09 3.29297369e-10 -1.11654580e-09] [-2.51303708e-09 3.68675860e-10 -7.00773455e-11] [-5.01868454e-10 2.66335948e-10 6.40890685e-09] [-1.83583547e-09 -8.37956011e-10 -5.93683673e-09] [ 1.20101057e-09 7.28518168e-10 5.37020470e-09] [-2.27026995e-11 4.85368237e-11 -4.07833307e-09]] stress = [-8.38813219e-12 -7.93498397e-12 -6.82558241e-12 -1.26565913e-11 1.32819640e-11 -5.98645863e-12] energy per atom = -4.870838702394068 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.26152311 0.03636325 0.47375313] [0.31276043 0.7767732 0.35014332] [0.91432073 0.44746606 0.523864 ] [0.48075394 0.4523015 0.75993705] [0.72084256 0.97188126 0.73971897] [0.69888876 0.71358261 0.06441617] [0.07649203 0.34730142 0.1688373 ] [0.21668388 0.85548518 0.93675313] [0.9768157 0.5784031 0.99226111] [0.50670267 0.76834979 0.87917566] [0.15030203 0.39754504 0.38406876] [0.78917417 0.35432758 0.72707139]] spacegroup = 1 cell = [[5.1347, 0, 0], [-0.31621055836526, 4.2026207457702, 0], [-0.10337093357701, 0.5671361644154, 7.2337656798588]] ========================================= Step Time Energy fmax BFGS: 0 13:51:19 -64.824870 9.0333 BFGS: 1 13:51:19 -65.920595 6.8818 BFGS: 2 13:51:19 -65.258958 77.2618 BFGS: 3 13:51:19 -65.538200 31.8873 BFGS: 4 13:51:19 -66.536884 18.1299 BFGS: 5 13:51:20 -66.305309 23.2789 BFGS: 6 13:51:20 -66.253651 31.5868 BFGS: 7 13:51:20 -67.645455 12.6681 BFGS: 8 13:51:20 -68.234315 9.1247 BFGS: 9 13:51:21 -68.183543 27.9342 BFGS: 10 13:51:21 -68.453878 4.5974 BFGS: 11 13:51:21 -68.504810 16.2750 BFGS: 12 13:51:21 -68.618711 3.5653 BFGS: 13 13:51:21 -68.747535 8.3484 BFGS: 14 13:51:22 -68.911534 4.9892 BFGS: 15 13:51:22 -69.120625 12.6127 BFGS: 16 13:51:22 -69.047181 23.4194 BFGS: 17 13:51:22 -69.058861 11.2899 BFGS: 18 13:51:22 -69.284191 7.8310 BFGS: 19 13:51:23 -69.320221 9.9382 BFGS: 20 13:51:23 -69.369070 8.7242 BFGS: 21 13:51:23 -69.415884 4.0832 BFGS: 22 13:51:23 -69.469411 4.4972 BFGS: 23 13:51:23 -69.521617 2.1522 BFGS: 24 13:51:24 -69.563286 1.6659 BFGS: 25 13:51:24 -69.586857 1.4560 BFGS: 26 13:51:24 -69.627412 1.9558 BFGS: 27 13:51:24 -69.661765 1.2840 BFGS: 28 13:51:24 -69.697291 1.8559 BFGS: 29 13:51:25 -69.731751 2.4125 BFGS: 30 13:51:25 -69.756739 3.5321 BFGS: 31 13:51:25 -69.780821 3.1665 BFGS: 32 13:51:25 -69.814498 3.1196 BFGS: 33 13:51:25 -69.849875 3.0204 BFGS: 34 13:51:26 -69.877944 2.6042 BFGS: 35 13:51:26 -69.900527 2.0023 BFGS: 36 13:51:26 -69.919648 1.1068 BFGS: 37 13:51:26 -69.929630 1.9192 BFGS: 38 13:51:27 -69.940100 1.6207 BFGS: 39 13:51:27 -69.950118 2.2919 BFGS: 40 13:51:27 -69.961412 1.3705 BFGS: 41 13:51:27 -69.970520 0.9314 BFGS: 42 13:51:27 -69.975655 1.7007 BFGS: 43 13:51:28 -69.979755 1.9796 BFGS: 44 13:51:28 -69.984461 1.1377 BFGS: 45 13:51:28 -69.989070 0.6297 BFGS: 46 13:51:28 -69.991629 0.6191 BFGS: 47 13:51:28 -69.995194 0.8549 BFGS: 48 13:51:29 -69.999444 1.2548 BFGS: 49 13:51:29 -70.004785 0.8952 BFGS: 50 13:51:29 -70.008498 1.2488 BFGS: 51 13:51:29 -70.012628 0.5738 BFGS: 52 13:51:29 -70.014921 0.5310 BFGS: 53 13:51:30 -70.020348 0.5077 BFGS: 54 13:51:30 -70.024761 0.6490 BFGS: 55 13:51:30 -70.027910 0.4781 BFGS: 56 13:51:30 -70.029826 0.7030 BFGS: 57 13:51:30 -70.031194 0.4088 BFGS: 58 13:51:31 -70.032551 0.4148 BFGS: 59 13:51:31 -70.034402 0.5111 BFGS: 60 13:51:31 -70.035748 0.4118 BFGS: 61 13:51:31 -70.036974 0.4005 BFGS: 62 13:51:31 -70.038212 0.3182 BFGS: 63 13:51:32 -70.039684 0.6041 BFGS: 64 13:51:32 -70.041202 0.4915 BFGS: 65 13:51:32 -70.042702 0.3791 BFGS: 66 13:51:32 -70.043844 0.2818 BFGS: 67 13:51:33 -70.044727 0.3390 BFGS: 68 13:51:33 -70.045560 0.3483 BFGS: 69 13:51:33 -70.046151 0.3580 BFGS: 70 13:51:33 -70.046790 0.3010 BFGS: 71 13:51:33 -70.047407 0.3271 BFGS: 72 13:51:34 -70.048173 0.3704 BFGS: 73 13:51:34 -70.049147 0.3832 BFGS: 74 13:51:34 -70.050372 0.4073 BFGS: 75 13:51:34 -70.050847 0.9125 BFGS: 76 13:51:35 -70.051965 0.5713 BFGS: 77 13:51:35 -70.052439 0.3951 BFGS: 78 13:51:35 -70.053228 0.2762 BFGS: 79 13:51:35 -70.054045 0.2464 BFGS: 80 13:51:36 -70.055057 0.2658 BFGS: 81 13:51:36 -70.056168 0.2118 BFGS: 82 13:51:36 -70.056952 0.2225 BFGS: 83 13:51:36 -70.057331 0.1856 BFGS: 84 13:51:36 -70.057699 0.3603 BFGS: 85 13:51:37 -70.058019 0.2971 BFGS: 86 13:51:37 -70.058473 0.3576 BFGS: 87 13:51:37 -70.058776 0.2474 BFGS: 88 13:51:37 -70.059027 0.3108 BFGS: 89 13:51:38 -70.059230 0.2555 BFGS: 90 13:51:38 -70.059447 0.1963 BFGS: 91 13:51:38 -70.059624 0.1131 BFGS: 92 13:51:38 -70.059823 0.0861 BFGS: 93 13:51:39 -70.060082 0.1724 BFGS: 94 13:51:39 -70.060533 0.3028 BFGS: 95 13:51:39 -70.061156 0.3606 BFGS: 96 13:51:39 -70.061867 0.3636 BFGS: 97 13:51:40 -70.062512 0.2828 BFGS: 98 13:51:40 -70.062935 0.1862 BFGS: 99 13:51:40 -70.063039 0.1652 BFGS: 100 13:51:40 -70.063063 0.1433 BFGS: 101 13:51:40 -70.063128 0.0600 BFGS: 102 13:51:41 -70.063194 0.0756 BFGS: 103 13:51:41 -70.063269 0.1000 BFGS: 104 13:51:41 -70.063383 0.1900 BFGS: 105 13:51:41 -70.063489 0.2261 BFGS: 106 13:51:42 -70.063609 0.2637 BFGS: 107 13:51:42 -70.063853 0.2812 BFGS: 108 13:51:42 -70.065212 1.2820 BFGS: 109 13:51:42 -70.067609 2.4605 BFGS: 110 13:51:43 -70.042871 8.8838 BFGS: 111 13:51:43 -70.075331 3.9799 BFGS: 112 13:51:43 -70.073939 1.9721 BFGS: 113 13:51:43 -70.087680 2.9830 BFGS: 114 13:51:44 -70.092281 6.9277 BFGS: 115 13:51:44 -70.112640 5.6961 BFGS: 116 13:51:44 -70.145085 5.4977 BFGS: 117 13:51:44 -70.191571 6.5262 BFGS: 118 13:51:44 -70.313770 9.7077 BFGS: 119 13:51:45 -70.357954 10.3536 BFGS: 120 13:51:45 -70.438819 10.1424 BFGS: 121 13:51:45 -70.495414 7.7121 BFGS: 122 13:51:45 -70.531859 5.1624 BFGS: 123 13:51:46 -70.549929 4.5408 BFGS: 124 13:51:46 -70.567523 4.1187 BFGS: 125 13:51:46 -70.583201 3.8056 BFGS: 126 13:51:46 -70.598203 3.6910 BFGS: 127 13:51:47 -70.613515 3.6190 BFGS: 128 13:51:47 -70.629067 3.6205 BFGS: 129 13:51:47 -70.644886 3.5903 BFGS: 130 13:51:47 -70.660427 3.5165 BFGS: 131 13:51:48 -70.675096 3.4347 BFGS: 132 13:51:48 -70.689880 3.4792 BFGS: 133 13:51:48 -70.701146 3.1323 BFGS: 134 13:51:48 -70.716612 3.3733 BFGS: 135 13:51:49 -70.725021 3.0623 BFGS: 136 13:51:49 -70.733954 2.0535 BFGS: 137 13:51:49 -70.740995 3.5482 BFGS: 138 13:51:49 -70.747723 2.3923 BFGS: 139 13:51:50 -70.755386 2.6051 BFGS: 140 13:51:50 -70.765513 2.4265 BFGS: 141 13:51:50 -70.778999 2.6887 BFGS: 142 13:51:50 -70.794966 2.9276 BFGS: 143 13:51:51 -70.805952 2.9941 BFGS: 144 13:51:51 -70.810235 2.7140 BFGS: 145 13:51:51 -70.814597 2.4906 BFGS: 146 13:51:51 -70.819697 2.0723 BFGS: 147 13:51:51 -70.824760 2.2992 BFGS: 148 13:51:52 -70.830260 2.1051 BFGS: 149 13:51:52 -70.839106 1.8934 BFGS: 150 13:51:52 -70.849364 1.5846 BFGS: 151 13:51:52 -70.860433 1.4573 BFGS: 152 13:51:53 -70.873100 1.3394 BFGS: 153 13:51:53 -70.880946 1.2349 BFGS: 154 13:51:53 -70.886223 1.8739 BFGS: 155 13:51:53 -70.890962 0.8646 BFGS: 156 13:51:53 -70.893315 0.6856 BFGS: 157 13:51:54 -70.894384 0.6113 BFGS: 158 13:51:54 -70.895672 0.6010 BFGS: 159 13:51:54 -70.897604 0.5926 BFGS: 160 13:51:54 -70.899511 0.7116 BFGS: 161 13:51:55 -70.902496 1.0914 BFGS: 162 13:51:55 -70.905974 1.4350 BFGS: 163 13:51:55 -70.910656 1.4604 BFGS: 164 13:51:55 -70.917271 1.1991 BFGS: 165 13:51:56 -70.923651 1.0027 BFGS: 166 13:51:56 -70.930479 0.8836 BFGS: 167 13:51:56 -70.937392 1.0840 BFGS: 168 13:51:56 -70.942810 1.0460 BFGS: 169 13:51:56 -70.946461 1.3648 BFGS: 170 13:51:57 -70.952804 1.7812 BFGS: 171 13:51:57 -70.958398 0.7661 BFGS: 172 13:51:57 -70.960430 1.2786 BFGS: 173 13:51:57 -70.962732 1.2578 BFGS: 174 13:51:58 -70.964589 0.5800 BFGS: 175 13:51:58 -70.965813 0.5832 BFGS: 176 13:51:58 -70.966831 0.6119 BFGS: 177 13:51:58 -70.967408 0.6025 BFGS: 178 13:51:58 -70.968150 0.6493 BFGS: 179 13:51:59 -70.969044 0.5896 BFGS: 180 13:51:59 -70.970212 0.7510 BFGS: 181 13:51:59 -70.971369 0.6997 BFGS: 182 13:51:59 -70.972955 0.6134 BFGS: 183 13:51:59 -70.974807 0.6559 BFGS: 184 13:52:00 -70.976860 0.7091 BFGS: 185 13:52:00 -70.978736 0.7143 BFGS: 186 13:52:00 -70.980016 0.6739 BFGS: 187 13:52:00 -70.980724 0.6496 BFGS: 188 13:52:01 -70.981234 0.6357 BFGS: 189 13:52:01 -70.981667 0.6438 BFGS: 190 13:52:01 -70.982193 0.6192 BFGS: 191 13:52:01 -70.983482 0.6088 BFGS: 192 13:52:02 -70.984815 0.6108 BFGS: 193 13:52:02 -70.987429 0.7078 BFGS: 194 13:52:02 -70.990270 0.7500 BFGS: 195 13:52:02 -70.992615 0.6465 BFGS: 196 13:52:03 -70.993621 0.6671 BFGS: 197 13:52:03 -70.994217 0.6434 BFGS: 198 13:52:03 -70.994748 0.5926 BFGS: 199 13:52:03 -70.995052 0.5479 BFGS: 200 13:52:03 -70.995379 0.6057 BFGS: 201 13:52:04 -70.995860 0.7768 BFGS: 202 13:52:04 -70.996625 0.6504 BFGS: 203 13:52:04 -70.997659 0.6660 BFGS: 204 13:52:04 -70.999185 0.5458 BFGS: 205 13:52:05 -71.001109 0.6764 BFGS: 206 13:52:05 -71.003337 0.9139 BFGS: 207 13:52:05 -71.005613 1.0817 BFGS: 208 13:52:05 -71.008272 1.1826 BFGS: 209 13:52:05 -71.011118 1.3301 BFGS: 210 13:52:06 -71.014274 1.4085 BFGS: 211 13:52:06 -71.017515 1.4943 BFGS: 212 13:52:06 -71.020782 1.5153 BFGS: 213 13:52:07 -71.024002 1.5309 BFGS: 214 13:52:07 -71.027338 1.4672 BFGS: 215 13:52:07 -71.030525 1.4319 BFGS: 216 13:52:07 -71.033871 1.2778 BFGS: 217 13:52:07 -71.036989 1.1790 BFGS: 218 13:52:08 -71.040136 0.9508 BFGS: 219 13:52:08 -71.042981 0.7828 BFGS: 220 13:52:08 -71.045660 0.7688 BFGS: 221 13:52:08 -71.047983 0.6734 BFGS: 222 13:52:09 -71.050047 0.6863 BFGS: 223 13:52:09 -71.051882 0.5067 BFGS: 224 13:52:09 -71.053603 0.6130 BFGS: 225 13:52:09 -71.055636 0.7660 BFGS: 226 13:52:09 -71.058103 0.5382 BFGS: 227 13:52:10 -71.062390 0.4701 BFGS: 228 13:52:10 -71.048060 3.9311 BFGS: 229 13:52:10 -71.063930 1.3985 BFGS: 230 13:52:10 -71.064570 0.2112 BFGS: 231 13:52:10 -71.065124 0.1000 BFGS: 232 13:52:11 -71.065507 0.2706 BFGS: 233 13:52:11 -71.065597 0.1628 BFGS: 234 13:52:11 -71.065664 0.0851 BFGS: 235 13:52:11 -71.065701 0.0775 BFGS: 236 13:52:12 -71.065711 0.0268 BFGS: 237 13:52:12 -71.065714 0.0195 BFGS: 238 13:52:12 -71.065717 0.0060 BFGS: 239 13:52:12 -71.065717 0.0008 BFGS: 240 13:52:12 -71.065717 0.0009 BFGS: 241 13:52:13 -71.065717 0.0002 BFGS: 242 13:52:13 -71.065717 0.0000 BFGS: 243 13:52:13 -71.065717 0.0000 BFGS: 244 13:52:13 -71.065717 0.0000 BFGS: 245 13:52:14 -71.065717 0.0000 BFGS: 246 13:52:14 -71.065717 0.0000 BFGS: 247 13:52:14 -71.065717 0.0000 BFGS: 248 13:52:14 -71.065717 0.0000 BFGS: 249 13:52:15 -71.065717 0.0000 BFGS: 250 13:52:15 -71.065717 0.0000 BFGS: 251 13:52:15 -71.065717 0.0000 BFGS: 252 13:52:15 -71.065717 0.0000 BFGS: 253 13:52:16 -71.065717 0.0000 BFGS: 254 13:52:16 -71.065717 0.0000 BFGS: 255 13:52:16 -71.065717 0.0000 BFGS: 256 13:52:16 -71.065717 0.0000 BFGS: 257 13:52:17 -71.065717 0.0000 BFGS: 258 13:52:17 -71.065717 0.0000 BFGS: 259 13:52:17 -71.065717 0.0000 BFGS: 260 13:52:17 -71.065717 0.0000 BFGS: 261 13:52:17 -71.065717 0.0000 BFGS: 262 13:52:18 -71.065717 0.0000 BFGS: 263 13:52:18 -71.065717 0.0000 BFGS: 264 13:52:18 -71.065717 0.0000 BFGS: 265 13:52:18 -71.065717 0.0000 BFGS: 266 13:52:19 -71.065717 0.0000 BFGS: 267 13:52:19 -71.065717 0.0000 BFGS: 268 13:52:19 -71.065717 0.0000 BFGS: 269 13:52:19 -71.065717 0.0000 BFGS: 270 13:52:20 -71.065717 0.0000 BFGS: 271 13:52:20 -71.065717 0.0000 BFGS: 272 13:52:20 -71.065717 0.0000 BFGS: 273 13:52:20 -71.065717 0.0000 BFGS: 274 13:52:20 -71.065717 0.0000 BFGS: 275 13:52:21 -71.065717 0.0000 BFGS: 276 13:52:21 -71.065717 0.0000 BFGS: 277 13:52:21 -71.065717 0.0000 BFGS: 278 13:52:21 -71.065717 0.0000 BFGS: 279 13:52:22 -71.065717 0.0000 Minimization converged after 279 steps. Maximum force component: 5.420211884096017e-09 eV/Angstrom Maximum stress component: 6.325812026701999e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.20137892 0.97746648 0.38438318] [0.37930434 0.79266623 0.39590362] [0.96486862 0.45229804 0.55509103] [0.50514123 0.43304058 0.75505314] [0.72621539 0.96303077 0.77620487] [0.69956886 0.72086129 0.05580838] [0.02029438 0.38596065 0.16184749] [0.22435143 0.8309346 0.92634933] [0.96930384 0.61727469 0.00853514] [0.4983505 0.75903475 0.89482215] [0.15045459 0.45953229 0.37717739] [0.76602794 0.30767961 0.70882426]] cellpar = Cell([[5.348388989867183, -0.34172148697502863, 0.46990804457276114], [-0.7514033698266868, 4.155773288275681, -0.7138659487043038], [-0.5611423800264355, 0.27815699541906913, 7.073933966173899]]) forces = [[-7.52602006e-10 8.77891430e-10 -5.89075144e-10] [ 9.90728093e-10 -1.16301001e-09 5.11514107e-10] [ 3.59846239e-10 9.66955805e-11 4.07299234e-11] [-2.69512744e-10 -5.43060928e-10 -6.91973881e-10] [ 7.03103680e-10 5.07377514e-10 -2.67917420e-10] [ 8.88724226e-10 -3.04206929e-10 -1.18313725e-09] [ 3.40862209e-10 1.30338745e-09 -4.88346461e-10] [-1.34841880e-09 3.29591874e-10 -6.62442974e-10] [ 4.80145939e-09 -2.45904861e-09 5.08696038e-09] [ 7.83805710e-10 -3.06315833e-09 -2.93937429e-09] [-1.07779469e-09 -5.99719761e-11 -6.99486174e-10] [-5.42021188e-09 4.47751412e-09 1.88254302e-09]] stress = [-7.77198734e-12 1.19777113e-11 4.19934247e-11 4.75636874e-11 -6.32581203e-11 -1.02334912e-11] energy per atom = -5.8261364445364885 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_aP12_1_8a_4a, while relaxed is A2B_mC24_12_2ij_2i. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2