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 16:03:11 -74.493954 2.807869 BFGS: 1 16:03:12 -74.828956 2.685688 BFGS: 2 16:03:12 -75.147974 15.013116 BFGS: 3 16:03:12 -74.405110 19.692551 BFGS: 4 16:03:12 -75.058845 4.557508 BFGS: 5 16:03:12 -75.441417 2.901822 BFGS: 6 16:03:12 -75.153505 5.551652 BFGS: 7 16:03:12 -75.548578 2.430856 BFGS: 8 16:03:12 -75.578987 1.085142 BFGS: 9 16:03:12 -75.549859 8.026675 BFGS: 10 16:03:12 -75.608238 1.767935 BFGS: 11 16:03:12 -75.628212 1.472913 BFGS: 12 16:03:12 -75.638904 0.901072 BFGS: 13 16:03:12 -75.645596 1.585027 BFGS: 14 16:03:12 -75.655277 1.223106 BFGS: 15 16:03:12 -75.663238 2.168878 BFGS: 16 16:03:12 -75.678440 1.823743 BFGS: 17 16:03:12 -75.575803 15.194587 BFGS: 18 16:03:12 -75.690529 1.643103 BFGS: 19 16:03:12 -75.697639 1.386101 BFGS: 20 16:03:13 -75.687358 9.432556 BFGS: 21 16:03:13 -75.713815 0.514533 BFGS: 22 16:03:13 -75.719175 0.382073 BFGS: 23 16:03:13 -75.728008 3.414924 BFGS: 24 16:03:13 -75.734289 2.522151 BFGS: 25 16:03:13 -75.748523 1.288538 BFGS: 26 16:03:13 -75.757457 0.307939 BFGS: 27 16:03:13 -75.763062 0.470237 BFGS: 28 16:03:13 -75.766283 0.804178 BFGS: 29 16:03:13 -75.769093 0.860116 BFGS: 30 16:03:13 -75.770890 0.541384 BFGS: 31 16:03:13 -75.771842 0.084838 BFGS: 32 16:03:13 -75.772389 0.246147 BFGS: 33 16:03:13 -75.773032 0.440411 BFGS: 34 16:03:13 -75.773757 0.435747 BFGS: 35 16:03:13 -75.774276 0.243762 BFGS: 36 16:03:13 -75.774613 0.063291 BFGS: 37 16:03:13 -75.774925 0.162338 BFGS: 38 16:03:13 -75.775243 0.236844 BFGS: 39 16:03:13 -75.775533 0.191410 BFGS: 40 16:03:13 -75.775741 0.086212 BFGS: 41 16:03:13 -75.775862 0.023804 BFGS: 42 16:03:13 -75.775966 0.046127 BFGS: 43 16:03:13 -75.776082 0.062213 BFGS: 44 16:03:13 -75.776201 0.060358 BFGS: 45 16:03:13 -75.776294 0.030171 BFGS: 46 16:03:13 -75.776362 0.021277 BFGS: 47 16:03:13 -75.776415 0.026489 BFGS: 48 16:03:13 -75.776472 0.033103 BFGS: 49 16:03:13 -75.776532 0.048038 BFGS: 50 16:03:13 -75.776592 0.050591 BFGS: 51 16:03:14 -75.776640 0.033341 BFGS: 52 16:03:14 -75.776675 0.022366 BFGS: 53 16:03:14 -75.776699 0.018334 BFGS: 54 16:03:14 -75.776717 0.021082 BFGS: 55 16:03:14 -75.776729 0.019531 BFGS: 56 16:03:14 -75.776734 0.013904 BFGS: 57 16:03:14 -75.776731 0.005176 BFGS: 58 16:03:14 -75.776727 0.006145 BFGS: 59 16:03:14 -75.776722 0.006758 BFGS: 60 16:03:14 -75.776719 0.004374 BFGS: 61 16:03:14 -75.776716 0.002511 BFGS: 62 16:03:14 -75.776715 0.003680 BFGS: 63 16:03:14 -75.776715 0.004787 BFGS: 64 16:03:14 -75.776716 0.003112 BFGS: 65 16:03:14 -75.776715 0.001936 BFGS: 66 16:03:14 -75.776714 0.003271 BFGS: 67 16:03:14 -75.776712 0.004933 BFGS: 68 16:03:14 -75.776708 0.004885 BFGS: 69 16:03:14 -75.776705 0.003304 BFGS: 70 16:03:14 -75.776705 0.001630 BFGS: 71 16:03:14 -75.776705 0.002449 BFGS: 72 16:03:14 -75.776707 0.003035 BFGS: 73 16:03:14 -75.776709 0.002969 BFGS: 74 16:03:14 -75.776710 0.001713 BFGS: 75 16:03:14 -75.776711 0.000974 BFGS: 76 16:03:15 -75.776712 0.001253 BFGS: 77 16:03:15 -75.776713 0.002269 BFGS: 78 16:03:15 -75.776714 0.002156 BFGS: 79 16:03:15 -75.776715 0.001060 BFGS: 80 16:03:15 -75.776715 0.000373 BFGS: 81 16:03:15 -75.776716 0.000930 BFGS: 82 16:03:15 -75.776716 0.001277 BFGS: 83 16:03:15 -75.776716 0.000953 BFGS: 84 16:03:15 -75.776716 0.000304 BFGS: 85 16:03:15 -75.776717 0.000473 BFGS: 86 16:03:15 -75.776717 0.000722 BFGS: 87 16:03:15 -75.776717 0.000613 BFGS: 88 16:03:15 -75.776717 0.000264 BFGS: 89 16:03:15 -75.776717 0.000183 BFGS: 90 16:03:15 -75.776717 0.000344 BFGS: 91 16:03:15 -75.776717 0.000353 BFGS: 92 16:03:15 -75.776717 0.000220 BFGS: 93 16:03:15 -75.776717 0.000132 BFGS: 94 16:03:15 -75.776717 0.000176 BFGS: 95 16:03:16 -75.776717 0.000128 BFGS: 96 16:03:16 -75.776717 0.000062 BFGS: 97 16:03:16 -75.776717 0.000125 BFGS: 98 16:03:16 -75.776717 0.000226 BFGS: 99 16:03:16 -75.776717 0.000222 BFGS: 100 16:03:16 -75.776717 0.000099 BFGS: 101 16:03:16 -75.776717 0.000059 BFGS: 102 16:03:16 -75.776717 0.000153 BFGS: 103 16:03:16 -75.776717 0.000204 BFGS: 104 16:03:16 -75.776717 0.000139 BFGS: 105 16:03:16 -75.776717 0.000037 BFGS: 106 16:03:16 -75.776717 0.000008 BFGS: 107 16:03:16 -75.776717 0.000019 BFGS: 108 16:03:16 -75.776717 0.000023 BFGS: 109 16:03:16 -75.776717 0.000016 BFGS: 110 16:03:16 -75.776717 0.000006 BFGS: 111 16:03:16 -75.776717 0.000018 BFGS: 112 16:03:16 -75.776717 0.000038 BFGS: 113 16:03:16 -75.776717 0.000055 BFGS: 114 16:03:16 -75.776717 0.000052 BFGS: 115 16:03:16 -75.776717 0.000025 BFGS: 116 16:03:16 -75.776717 0.000005 BFGS: 117 16:03:16 -75.776717 0.000002 BFGS: 118 16:03:16 -75.776717 0.000003 BFGS: 119 16:03:16 -75.776717 0.000003 BFGS: 120 16:03:17 -75.776717 0.000002 BFGS: 121 16:03:17 -75.776717 0.000001 BFGS: 122 16:03:17 -75.776717 0.000001 BFGS: 123 16:03:17 -75.776717 0.000001 BFGS: 124 16:03:17 -75.776717 0.000000 BFGS: 125 16:03:17 -75.776717 0.000000 BFGS: 126 16:03:17 -75.776717 0.000000 BFGS: 127 16:03:17 -75.776717 0.000000 BFGS: 128 16:03:17 -75.776717 0.000000 BFGS: 129 16:03:17 -75.776717 0.000000 BFGS: 130 16:03:17 -75.776717 0.000000 BFGS: 131 16:03:17 -75.776717 0.000000 BFGS: 132 16:03:17 -75.776717 0.000000 BFGS: 133 16:03:17 -75.776717 0.000000 BFGS: 134 16:03:17 -75.776717 0.000000 BFGS: 135 16:03:17 -75.776717 0.000000 BFGS: 136 16:03:17 -75.776717 0.000000 BFGS: 137 16:03:17 -75.776717 0.000000 BFGS: 138 16:03:17 -75.776717 0.000000 BFGS: 139 16:03:17 -75.776717 0.000000 BFGS: 140 16:03:17 -75.776717 0.000000 BFGS: 141 16:03:17 -75.776717 0.000000 BFGS: 142 16:03:17 -75.776717 0.000000 BFGS: 143 16:03:17 -75.776717 0.000000 BFGS: 144 16:03:17 -75.776717 0.000000 BFGS: 145 16:03:17 -75.776717 0.000000 BFGS: 146 16:03:18 -75.776717 0.000000 BFGS: 147 16:03:18 -75.776717 0.000000 BFGS: 148 16:03:18 -75.776717 0.000000 BFGS: 149 16:03:18 -75.776717 0.000000 BFGS: 150 16:03:18 -75.776717 0.000000 BFGS: 151 16:03:18 -75.776717 0.000000 BFGS: 152 16:03:18 -75.776717 0.000000 BFGS: 153 16:03:18 -75.776717 0.000000 BFGS: 154 16:03:18 -75.776717 0.000000 BFGS: 155 16:03:18 -75.776717 0.000000 BFGS: 156 16:03:18 -75.776717 0.000000 BFGS: 157 16:03:18 -75.776717 0.000000 BFGS: 158 16:03:18 -75.776717 0.000000 BFGS: 159 16:03:18 -75.776717 0.000000 BFGS: 160 16:03:18 -75.776717 0.000000 BFGS: 161 16:03:18 -75.776717 0.000000 BFGS: 162 16:03:18 -75.776717 0.000000 BFGS: 163 16:03:18 -75.776717 0.000000 BFGS: 164 16:03:18 -75.776717 0.000000 BFGS: 165 16:03:18 -75.776717 0.000000 BFGS: 166 16:03:18 -75.776717 0.000000 BFGS: 167 16:03:19 -75.776717 0.000000 BFGS: 168 16:03:19 -75.776717 0.000000 BFGS: 169 16:03:19 -75.776717 0.000000 BFGS: 170 16:03:19 -75.776717 0.000000 BFGS: 171 16:03:19 -75.776717 0.000000 BFGS: 172 16:03:19 -75.776717 0.000000 BFGS: 173 16:03:19 -75.776717 0.000000 BFGS: 174 16:03:19 -75.776717 0.000000 BFGS: 175 16:03:19 -75.776717 0.000000 BFGS: 176 16:03:19 -75.776717 0.000000 BFGS: 177 16:03:19 -75.776717 0.000000 BFGS: 178 16:03:19 -75.776717 0.000000 BFGS: 179 16:03:19 -75.776717 0.000000 BFGS: 180 16:03:19 -75.776717 0.000001 BFGS: 181 16:03:19 -75.776717 0.000001 BFGS: 182 16:03:19 -75.776717 0.000000 BFGS: 183 16:03:19 -75.776717 0.000000 BFGS: 184 16:03:19 -75.776717 0.000000 BFGS: 185 16:03:19 -75.776717 0.000000 BFGS: 186 16:03:19 -75.776717 0.000000 BFGS: 187 16:03:19 -75.776717 0.000000 BFGS: 188 16:03:19 -75.776717 0.000000 BFGS: 189 16:03:19 -75.776717 0.000000 BFGS: 190 16:03:19 -75.776717 0.000000 BFGS: 191 16:03:19 -75.776717 0.000000 BFGS: 192 16:03:19 -75.776717 0.000000 BFGS: 193 16:03:19 -75.776717 0.000000 BFGS: 194 16:03:20 -75.776717 0.000000 BFGS: 195 16:03:20 -75.776717 0.000000 BFGS: 196 16:03:20 -75.776717 0.000000 BFGS: 197 16:03:20 -75.776717 0.000000 BFGS: 198 16:03:20 -75.776717 0.000000 BFGS: 199 16:03:20 -75.776717 0.000000 BFGS: 200 16:03:20 -75.776717 0.000000 BFGS: 201 16:03:20 -75.776717 0.000000 BFGS: 202 16:03:20 -75.776717 0.000000 BFGS: 203 16:03:20 -75.776717 0.000000 BFGS: 204 16:03:21 -75.776717 0.000000 BFGS: 205 16:03:21 -75.776717 0.000000 BFGS: 206 16:03:21 -75.776717 0.000000 BFGS: 207 16:03:21 -75.776717 0.000000 BFGS: 208 16:03:21 -75.776717 0.000000 BFGS: 209 16:03:21 -75.776717 0.000000 BFGS: 210 16:03:22 -75.776717 0.000000 BFGS: 211 16:03:22 -75.776717 0.000000 BFGS: 212 16:03:22 -75.776717 0.000000 BFGS: 213 16:03:22 -75.776717 0.000000 BFGS: 214 16:03:22 -75.776717 0.000000 BFGS: 215 16:03:22 -75.776717 0.000000 BFGS: 216 16:03:22 -75.776717 0.000000 BFGS: 217 16:03:22 -75.776717 0.000000 BFGS: 218 16:03:22 -75.776717 0.000000 BFGS: 219 16:03:23 -75.776717 0.000000 BFGS: 220 16:03:23 -75.776717 0.000000 BFGS: 221 16:03:23 -75.776717 0.000000 BFGS: 222 16:03:23 -75.776717 0.000000 BFGS: 223 16:03:23 -75.776717 0.000000 BFGS: 224 16:03:23 -75.776717 0.000000 BFGS: 225 16:03:24 -75.776717 0.000000 BFGS: 226 16:03:24 -75.776717 0.000000 BFGS: 227 16:03:24 -75.776717 0.000000 BFGS: 228 16:03:24 -75.776717 0.000000 BFGS: 229 16:03:24 -75.776717 0.000000 BFGS: 230 16:03:24 -75.776717 0.000000 BFGS: 231 16:03:24 -75.776717 0.000000 BFGS: 232 16:03:24 -75.776717 0.000000 BFGS: 233 16:03:25 -75.776717 0.000000 BFGS: 234 16:03:25 -75.776717 0.000000 BFGS: 235 16:03:25 -75.776717 0.000000 BFGS: 236 16:03:25 -75.776717 0.000000 BFGS: 237 16:03:25 -75.776717 0.000000 BFGS: 238 16:03:25 -75.776717 0.000000 BFGS: 239 16:03:26 -75.776717 0.000000 BFGS: 240 16:03:26 -75.776717 0.000000 BFGS: 241 16:03:26 -75.776717 0.000000 BFGS: 242 16:03:26 -75.776717 0.000000 BFGS: 243 16:03:26 -75.776717 0.000000 BFGS: 244 16:03:26 -75.776717 0.000000 BFGS: 245 16:03:27 -75.776717 0.000000 BFGS: 246 16:03:27 -75.776717 0.000000 BFGS: 247 16:03:27 -75.776717 0.000000 BFGS: 248 16:03:27 -75.776717 0.000000 BFGS: 249 16:03:27 -75.776717 0.000000 BFGS: 250 16:03:27 -75.776717 0.000000 BFGS: 251 16:03:28 -75.776717 0.000000 BFGS: 252 16:03:28 -75.776717 0.000000 BFGS: 253 16:03:28 -75.776717 0.000000 BFGS: 254 16:03:28 -75.776717 0.000000 BFGS: 255 16:03:28 -75.776717 0.000000 BFGS: 256 16:03:28 -75.776717 0.000000 BFGS: 257 16:03:29 -75.776717 0.000000 BFGS: 258 16:03:29 -75.776717 0.000000 BFGS: 259 16:03:29 -75.776717 0.000000 BFGS: 260 16:03:29 -75.776717 0.000000 BFGS: 261 16:03:29 -75.776717 0.000000 BFGS: 262 16:03:29 -75.776717 0.000000 BFGS: 263 16:03:30 -75.776717 0.000000 BFGS: 264 16:03:30 -75.776717 0.000000 BFGS: 265 16:03:30 -75.776717 0.000000 BFGS: 266 16:03:30 -75.776717 0.000000 BFGS: 267 16:03:30 -75.776717 0.000000 BFGS: 268 16:03:30 -75.776717 0.000000 BFGS: 269 16:03:30 -75.776717 0.000000 BFGS: 270 16:03:30 -75.776717 0.000001 BFGS: 271 16:03:31 -75.776717 0.000001 BFGS: 272 16:03:31 -75.776717 0.000000 BFGS: 273 16:03:31 -75.776717 0.000000 BFGS: 274 16:03:31 -75.776717 0.000000 BFGS: 275 16:03:31 -75.776717 0.000000 BFGS: 276 16:03:31 -75.776717 0.000000 BFGS: 277 16:03:31 -75.776717 0.000000 BFGS: 278 16:03:31 -75.776717 0.000000 BFGS: 279 16:03:31 -75.776717 0.000000 BFGS: 280 16:03:31 -75.776717 0.000000 BFGS: 281 16:03:32 -75.776717 0.000000 BFGS: 282 16:03:32 -75.776717 0.000000 Minimization converged after 282 steps. Maximum force component: 6.1308526564060976e-09 eV/Angstrom Maximum stress component: 6.513974777665765e-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] [0.26626238 0.47517384 0.14533269] [0.57965378 0.16917412 0.80192179]] cellpar = Cell([[4.82193083386077, -0.030203710851640628, 0.08515052667108244], [-1.2861616446588688, 4.594212370846952, 0.05778395253019273], [-0.2503989256614447, -0.06183228895616982, 6.0644890037078545]]) forces = [[-3.48443141e-10 1.14601061e-09 1.68883987e-09] [ 2.81594146e-10 -1.19065205e-09 3.00452620e-10] [-3.79145376e-09 2.09016086e-09 3.68177295e-10] [ 6.13085266e-09 -4.85138849e-09 4.63730784e-09] [-9.61108723e-10 5.28623432e-09 9.77573246e-10] [ 9.16722261e-10 1.21255718e-09 1.73252257e-09] [-5.25735588e-09 1.16065328e-09 -3.88840223e-09] [-5.38638924e-10 2.24004611e-10 -1.28903015e-09] [ 4.85473806e-09 2.49001926e-10 -6.27040269e-10] [-1.33692173e-09 -1.40378884e-09 -4.27700298e-09] [-5.06874894e-10 -3.70032005e-09 2.33252690e-09] [ 5.56888333e-10 -2.22469676e-10 -1.95592916e-09]] stress = [-3.55186138e-10 -3.35797001e-10 -6.51397478e-10 -1.05678233e-10 2.28776135e-11 -3.26268261e-10] energy per atom = -6.218719771556207 =============================================== ==== 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 16:03:34 -50.390852 17.215750 BFGS: 1 16:03:34 -54.682023 5.571526 BFGS: 2 16:03:34 -55.969807 4.585081 BFGS: 3 16:03:34 -56.958277 3.475780 BFGS: 4 16:03:34 -57.639252 2.785916 BFGS: 5 16:03:34 -56.744065 26.959121 BFGS: 6 16:03:34 -57.752828 23.880992 BFGS: 7 16:03:34 -57.932563 5.629584 BFGS: 8 16:03:34 -58.136311 3.037888 BFGS: 9 16:03:35 -58.231183 2.273656 BFGS: 10 16:03:35 -58.324541 1.482642 BFGS: 11 16:03:35 -58.392535 1.247824 BFGS: 12 16:03:35 -58.456064 1.536874 BFGS: 13 16:03:35 -58.524572 2.587423 BFGS: 14 16:03:35 -58.596234 3.273601 BFGS: 15 16:03:35 -58.649828 2.294542 BFGS: 16 16:03:35 -58.683877 1.159601 BFGS: 17 16:03:35 -58.718196 0.583761 BFGS: 18 16:03:35 -58.737914 0.426814 BFGS: 19 16:03:35 -58.753907 0.381059 BFGS: 20 16:03:35 -58.765456 0.440013 BFGS: 21 16:03:35 -58.774945 0.441308 BFGS: 22 16:03:36 -58.783778 0.260674 BFGS: 23 16:03:36 -58.789549 0.437018 BFGS: 24 16:03:36 -58.793660 0.329861 BFGS: 25 16:03:36 -58.796722 0.337754 BFGS: 26 16:03:36 -58.800835 0.261148 BFGS: 27 16:03:36 -58.804368 0.155164 BFGS: 28 16:03:36 -58.807929 0.228119 BFGS: 29 16:03:36 -58.811362 0.322016 BFGS: 30 16:03:36 -58.817003 0.484299 BFGS: 31 16:03:36 -58.824983 0.562777 BFGS: 32 16:03:36 -58.833635 0.573200 BFGS: 33 16:03:36 -58.842398 0.525255 BFGS: 34 16:03:36 -58.850602 0.443996 BFGS: 35 16:03:36 -58.857772 0.342320 BFGS: 36 16:03:37 -58.863695 0.235648 BFGS: 37 16:03:37 -58.868471 0.211118 BFGS: 38 16:03:37 -58.872387 0.205533 BFGS: 39 16:03:37 -58.875817 0.204719 BFGS: 40 16:03:37 -58.879057 0.206093 BFGS: 41 16:03:37 -58.882295 0.234618 BFGS: 42 16:03:37 -58.885597 0.278710 BFGS: 43 16:03:37 -58.888967 0.305552 BFGS: 44 16:03:37 -58.892371 0.319239 BFGS: 45 16:03:37 -58.895773 0.320088 BFGS: 46 16:03:37 -58.899142 0.311829 BFGS: 47 16:03:37 -58.902461 0.296129 BFGS: 48 16:03:37 -58.905722 0.276146 BFGS: 49 16:03:37 -58.908924 0.253736 BFGS: 50 16:03:37 -58.912073 0.231001 BFGS: 51 16:03:37 -58.915176 0.229660 BFGS: 52 16:03:38 -58.918241 0.235254 BFGS: 53 16:03:38 -58.921280 0.238489 BFGS: 54 16:03:38 -58.924301 0.240394 BFGS: 55 16:03:38 -58.927314 0.241156 BFGS: 56 16:03:38 -58.930332 0.241237 BFGS: 57 16:03:38 -58.933363 0.240742 BFGS: 58 16:03:38 -58.936421 0.239812 BFGS: 59 16:03:38 -58.939521 0.238398 BFGS: 60 16:03:38 -58.942677 0.236472 BFGS: 61 16:03:38 -58.945909 0.233899 BFGS: 62 16:03:38 -58.949239 0.230496 BFGS: 63 16:03:38 -58.952692 0.226106 BFGS: 64 16:03:38 -58.956297 0.220476 BFGS: 65 16:03:38 -58.960088 0.213341 BFGS: 66 16:03:38 -58.964102 0.204350 BFGS: 67 16:03:38 -58.968381 0.193152 BFGS: 68 16:03:38 -58.972967 0.179238 BFGS: 69 16:03:38 -58.977903 0.171045 BFGS: 70 16:03:38 -58.983221 0.170005 BFGS: 71 16:03:39 -58.988932 0.202436 BFGS: 72 16:03:39 -58.994084 0.224865 BFGS: 73 16:03:39 -58.997795 0.200877 BFGS: 74 16:03:39 -59.001317 0.168156 BFGS: 75 16:03:39 -59.004729 0.173948 BFGS: 76 16:03:39 -59.008284 0.178869 BFGS: 77 16:03:39 -59.012076 0.182820 BFGS: 78 16:03:39 -59.016117 0.194532 BFGS: 79 16:03:39 -59.020392 0.211331 BFGS: 80 16:03:39 -59.024898 0.249716 BFGS: 81 16:03:39 -59.029646 0.285306 BFGS: 82 16:03:39 -59.034680 0.318721 BFGS: 83 16:03:39 -59.040090 0.350246 BFGS: 84 16:03:39 -59.046053 0.380175 BFGS: 85 16:03:39 -59.052924 0.407900 BFGS: 86 16:03:39 -59.061564 0.430622 BFGS: 87 16:03:39 -59.070690 0.431098 BFGS: 88 16:03:39 -59.078100 0.394820 BFGS: 89 16:03:40 -59.083267 0.337327 BFGS: 90 16:03:40 -59.087456 0.275116 BFGS: 91 16:03:40 -59.091235 0.251501 BFGS: 92 16:03:40 -59.094735 0.230917 BFGS: 93 16:03:40 -59.097979 0.208096 BFGS: 94 16:03:40 -59.100944 0.183755 BFGS: 95 16:03:40 -59.103603 0.158462 BFGS: 96 16:03:40 -59.105927 0.141024 BFGS: 97 16:03:40 -59.107898 0.155052 BFGS: 98 16:03:40 -59.109517 0.152582 BFGS: 99 16:03:40 -59.110821 0.131300 BFGS: 100 16:03:40 -59.111850 0.089628 BFGS: 101 16:03:40 -59.112811 0.103184 BFGS: 102 16:03:40 -59.113888 0.108155 BFGS: 103 16:03:40 -59.115195 0.145004 BFGS: 104 16:03:40 -59.116613 0.199184 BFGS: 105 16:03:40 -59.117622 0.179468 BFGS: 106 16:03:40 -59.118578 0.113142 BFGS: 107 16:03:40 -59.119419 0.130540 BFGS: 108 16:03:40 -59.120494 0.192348 BFGS: 109 16:03:40 -59.121866 0.331287 BFGS: 110 16:03:40 -59.123171 0.332677 BFGS: 111 16:03:40 -59.124659 0.287969 BFGS: 112 16:03:40 -59.126586 0.123659 BFGS: 113 16:03:40 -59.128228 0.084380 BFGS: 114 16:03:40 -59.129603 0.104743 BFGS: 115 16:03:40 -59.130935 0.138879 BFGS: 116 16:03:41 -59.132290 0.172642 BFGS: 117 16:03:41 -59.133667 0.204870 BFGS: 118 16:03:41 -59.135064 0.238786 BFGS: 119 16:03:41 -59.136482 0.272307 BFGS: 120 16:03:41 -59.137926 0.304812 BFGS: 121 16:03:41 -59.139404 0.337504 BFGS: 122 16:03:41 -59.140929 0.369459 BFGS: 123 16:03:41 -59.142528 0.400565 BFGS: 124 16:03:41 -59.144239 0.428210 BFGS: 125 16:03:41 -59.146077 0.447788 BFGS: 126 16:03:41 -59.148027 0.450219 BFGS: 127 16:03:41 -59.150185 0.425768 BFGS: 128 16:03:41 -59.152551 0.362391 BFGS: 129 16:03:41 -59.155285 0.242989 BFGS: 130 16:03:41 -59.158070 0.112187 BFGS: 131 16:03:41 -59.159940 0.092613 BFGS: 132 16:03:41 -59.161197 0.108036 BFGS: 133 16:03:41 -59.161891 0.096050 BFGS: 134 16:03:41 -59.162801 0.084518 BFGS: 135 16:03:41 -59.164062 0.086338 BFGS: 136 16:03:41 -59.165619 0.084081 BFGS: 137 16:03:41 -59.166826 0.099840 BFGS: 138 16:03:41 -59.168174 0.142443 BFGS: 139 16:03:41 -59.169206 0.149996 BFGS: 140 16:03:41 -59.170708 0.128041 BFGS: 141 16:03:42 -59.172758 0.104680 BFGS: 142 16:03:42 -59.174899 0.137394 BFGS: 143 16:03:42 -59.176743 0.230916 BFGS: 144 16:03:42 -59.178257 0.234782 BFGS: 145 16:03:42 -59.179991 0.181612 BFGS: 146 16:03:42 -59.181951 0.145585 BFGS: 147 16:03:42 -59.183488 0.108237 BFGS: 148 16:03:42 -59.184730 0.236730 BFGS: 149 16:03:42 -59.185809 0.185427 BFGS: 150 16:03:42 -59.186895 0.150832 BFGS: 151 16:03:42 -59.188745 0.122180 BFGS: 152 16:03:42 -59.190934 0.107077 BFGS: 153 16:03:42 -59.193500 0.125081 BFGS: 154 16:03:42 -59.195438 0.176483 BFGS: 155 16:03:42 -59.197283 0.190042 BFGS: 156 16:03:42 -59.199198 0.183198 BFGS: 157 16:03:42 -59.201296 0.158820 BFGS: 158 16:03:42 -59.203598 0.111516 BFGS: 159 16:03:43 -59.206259 0.123924 BFGS: 160 16:03:43 -59.209378 0.229211 BFGS: 161 16:03:43 -59.212039 0.218577 BFGS: 162 16:03:43 -59.215765 0.436511 BFGS: 163 16:03:43 -59.220544 0.436846 BFGS: 164 16:03:43 -59.228764 0.501565 BFGS: 165 16:03:43 -59.239440 0.566210 BFGS: 166 16:03:43 -59.249037 0.572797 BFGS: 167 16:03:43 -59.259911 0.619139 BFGS: 168 16:03:43 -59.268910 0.553420 BFGS: 169 16:03:43 -59.278240 0.616561 BFGS: 170 16:03:43 -59.289249 0.528570 BFGS: 171 16:03:43 -59.296943 0.512895 BFGS: 172 16:03:43 -59.304671 0.409382 BFGS: 173 16:03:43 -59.310197 0.342636 BFGS: 174 16:03:43 -59.315020 0.256802 BFGS: 175 16:03:43 -59.318334 0.130913 BFGS: 176 16:03:43 -59.319539 0.330024 BFGS: 177 16:03:43 -59.321688 0.246465 BFGS: 178 16:03:43 -59.322954 0.177559 BFGS: 179 16:03:43 -59.324909 0.114640 BFGS: 180 16:03:43 -59.326302 0.165870 BFGS: 181 16:03:43 -59.327089 0.172986 BFGS: 182 16:03:44 -59.327756 0.155557 BFGS: 183 16:03:44 -59.328811 0.149567 BFGS: 184 16:03:44 -59.329534 0.130951 BFGS: 185 16:03:44 -59.330469 0.119982 BFGS: 186 16:03:44 -59.331335 0.088034 BFGS: 187 16:03:44 -59.332032 0.094403 BFGS: 188 16:03:44 -59.332472 0.067359 BFGS: 189 16:03:44 -59.332772 0.061712 BFGS: 190 16:03:44 -59.333196 0.088744 BFGS: 191 16:03:44 -59.334017 0.143769 BFGS: 192 16:03:44 -59.335447 0.186295 BFGS: 193 16:03:44 -59.337370 0.162007 BFGS: 194 16:03:44 -59.339060 0.083650 BFGS: 195 16:03:44 -59.339792 0.054183 BFGS: 196 16:03:44 -59.340063 0.070986 BFGS: 197 16:03:44 -59.340214 0.066976 BFGS: 198 16:03:44 -59.340353 0.050789 BFGS: 199 16:03:44 -59.340555 0.034016 BFGS: 200 16:03:44 -59.340866 0.056501 BFGS: 201 16:03:44 -59.341263 0.077069 BFGS: 202 16:03:44 -59.341601 0.060951 BFGS: 203 16:03:44 -59.341796 0.037002 BFGS: 204 16:03:44 -59.341913 0.024866 BFGS: 205 16:03:44 -59.342017 0.025782 BFGS: 206 16:03:44 -59.342151 0.032054 BFGS: 207 16:03:44 -59.342356 0.051120 BFGS: 208 16:03:44 -59.342698 0.069152 BFGS: 209 16:03:45 -59.343262 0.080717 BFGS: 210 16:03:45 -59.344085 0.115405 BFGS: 211 16:03:45 -59.345073 0.140783 BFGS: 212 16:03:45 -59.346065 0.129945 BFGS: 213 16:03:45 -59.347071 0.095743 BFGS: 214 16:03:45 -59.348077 0.111708 BFGS: 215 16:03:45 -59.349373 0.167800 BFGS: 216 16:03:45 -59.350881 0.211179 BFGS: 217 16:03:45 -59.352544 0.241214 BFGS: 218 16:03:45 -59.354389 0.256799 BFGS: 219 16:03:45 -59.356278 0.270332 BFGS: 220 16:03:45 -59.358314 0.257925 BFGS: 221 16:03:45 -59.360212 0.276074 BFGS: 222 16:03:45 -59.362290 0.244170 BFGS: 223 16:03:45 -59.364331 0.239042 BFGS: 224 16:03:45 -59.366411 0.221177 BFGS: 225 16:03:45 -59.368417 0.218314 BFGS: 226 16:03:45 -59.370406 0.199766 BFGS: 227 16:03:45 -59.372233 0.192354 BFGS: 228 16:03:45 -59.374013 0.157293 BFGS: 229 16:03:45 -59.375519 0.158844 BFGS: 230 16:03:45 -59.376964 0.116680 BFGS: 231 16:03:45 -59.378136 0.111048 BFGS: 232 16:03:45 -59.379155 0.117170 BFGS: 233 16:03:46 -59.380057 0.123253 BFGS: 234 16:03:46 -59.380825 0.129884 BFGS: 235 16:03:46 -59.381710 0.135042 BFGS: 236 16:03:46 -59.382518 0.141977 BFGS: 237 16:03:46 -59.383665 0.146676 BFGS: 238 16:03:46 -59.384919 0.152182 BFGS: 239 16:03:46 -59.386473 0.177013 BFGS: 240 16:03:46 -59.388186 0.186712 BFGS: 241 16:03:46 -59.390119 0.212623 BFGS: 242 16:03:46 -59.392194 0.219073 BFGS: 243 16:03:46 -59.394444 0.236186 BFGS: 244 16:03:46 -59.396817 0.241242 BFGS: 245 16:03:46 -59.399348 0.251746 BFGS: 246 16:03:46 -59.401967 0.256272 BFGS: 247 16:03:46 -59.404757 0.260355 BFGS: 248 16:03:46 -59.407580 0.266618 BFGS: 249 16:03:46 -59.410609 0.265358 BFGS: 250 16:03:46 -59.413694 0.272056 BFGS: 251 16:03:46 -59.416984 0.269261 BFGS: 252 16:03:46 -59.420350 0.276022 BFGS: 253 16:03:47 -59.423965 0.271221 BFGS: 254 16:03:47 -59.427604 0.279323 BFGS: 255 16:03:47 -59.431630 0.272703 BFGS: 256 16:03:47 -59.435511 0.280279 BFGS: 257 16:03:47 -59.440043 0.278048 BFGS: 258 16:03:47 -59.444121 0.275846 BFGS: 259 16:03:47 -59.449223 0.293490 BFGS: 260 16:03:47 -59.453495 0.268251 BFGS: 261 16:03:47 -59.458820 0.301978 BFGS: 262 16:03:47 -59.463710 0.271329 BFGS: 263 16:03:47 -59.469140 0.295442 BFGS: 264 16:03:47 -59.474672 0.275054 BFGS: 265 16:03:47 -59.480397 0.289392 BFGS: 266 16:03:47 -59.486339 0.286809 BFGS: 267 16:03:47 -59.492031 0.304150 BFGS: 268 16:03:47 -59.497925 0.282842 BFGS: 269 16:03:47 -59.502963 0.309774 BFGS: 270 16:03:47 -59.508408 0.261133 BFGS: 271 16:03:47 -59.513865 0.280868 BFGS: 272 16:03:47 -59.519586 0.229246 BFGS: 273 16:03:48 -59.526733 0.207432 BFGS: 274 16:03:48 -59.533969 0.201556 BFGS: 275 16:03:48 -59.543067 0.248176 BFGS: 276 16:03:48 -59.549048 0.325636 BFGS: 277 16:03:48 -59.554188 0.243802 BFGS: 278 16:03:48 -59.558706 0.249747 BFGS: 279 16:03:48 -59.561974 0.135054 BFGS: 280 16:03:48 -59.565205 0.088375 BFGS: 281 16:03:48 -59.567464 0.075266 BFGS: 282 16:03:48 -59.568318 0.108692 BFGS: 283 16:03:48 -59.568685 0.067551 BFGS: 284 16:03:48 -59.569110 0.051102 BFGS: 285 16:03:48 -59.570232 0.079056 BFGS: 286 16:03:48 -59.571321 0.108878 BFGS: 287 16:03:49 -59.573123 0.119373 BFGS: 288 16:03:49 -59.575187 0.256439 BFGS: 289 16:03:49 -59.577500 0.196044 BFGS: 290 16:03:49 -59.579708 0.245216 BFGS: 291 16:03:49 -59.581130 0.117381 BFGS: 292 16:03:49 -59.581901 0.110615 BFGS: 293 16:03:49 -59.582359 0.069659 BFGS: 294 16:03:49 -59.582709 0.071390 BFGS: 295 16:03:49 -59.582934 0.064176 BFGS: 296 16:03:49 -59.583270 0.068852 BFGS: 297 16:03:49 -59.583865 0.067527 BFGS: 298 16:03:49 -59.584932 0.120454 BFGS: 299 16:03:49 -59.586679 0.175392 BFGS: 300 16:03:49 -59.588976 0.165051 BFGS: 301 16:03:49 -59.590855 0.158981 BFGS: 302 16:03:50 -59.591965 0.094971 BFGS: 303 16:03:50 -59.592447 0.079906 BFGS: 304 16:03:50 -59.592698 0.026595 BFGS: 305 16:03:50 -59.592805 0.047754 BFGS: 306 16:03:50 -59.592847 0.029084 BFGS: 307 16:03:50 -59.592866 0.034433 BFGS: 308 16:03:50 -59.592866 0.028402 BFGS: 309 16:03:50 -59.592862 0.032785 BFGS: 310 16:03:50 -59.592870 0.027933 BFGS: 311 16:03:50 -59.592903 0.023887 BFGS: 312 16:03:50 -59.592971 0.021089 BFGS: 313 16:03:51 -59.593071 0.019430 BFGS: 314 16:03:51 -59.593166 0.012403 BFGS: 315 16:03:51 -59.593207 0.009433 BFGS: 316 16:03:51 -59.593214 0.007431 BFGS: 317 16:03:51 -59.593208 0.004217 BFGS: 318 16:03:51 -59.593203 0.004583 BFGS: 319 16:03:51 -59.593201 0.004884 BFGS: 320 16:03:51 -59.593201 0.005810 BFGS: 321 16:03:51 -59.593204 0.008519 BFGS: 322 16:03:51 -59.593214 0.012618 BFGS: 323 16:03:51 -59.593244 0.018557 BFGS: 324 16:03:51 -59.593319 0.026090 BFGS: 325 16:03:51 -59.593478 0.033192 BFGS: 326 16:03:52 -59.593690 0.040264 BFGS: 327 16:03:52 -59.593914 0.036279 BFGS: 328 16:03:52 -59.594060 0.019392 BFGS: 329 16:03:52 -59.594099 0.008022 BFGS: 330 16:03:52 -59.594114 0.007853 BFGS: 331 16:03:52 -59.594131 0.007808 BFGS: 332 16:03:52 -59.594152 0.007891 BFGS: 333 16:03:52 -59.594181 0.010248 BFGS: 334 16:03:52 -59.594231 0.017316 BFGS: 335 16:03:52 -59.594334 0.030453 BFGS: 336 16:03:52 -59.594564 0.046951 BFGS: 337 16:03:52 -59.594888 0.063571 BFGS: 338 16:03:52 -59.595295 0.075631 BFGS: 339 16:03:52 -59.595794 0.086548 BFGS: 340 16:03:52 -59.596387 0.095176 BFGS: 341 16:03:52 -59.597074 0.102472 BFGS: 342 16:03:53 -59.597847 0.106762 BFGS: 343 16:03:53 -59.598692 0.108232 BFGS: 344 16:03:53 -59.599585 0.104541 BFGS: 345 16:03:53 -59.600489 0.096288 BFGS: 346 16:03:53 -59.601330 0.077631 BFGS: 347 16:03:53 -59.601964 0.054063 BFGS: 348 16:03:53 -59.602113 0.013478 BFGS: 349 16:03:53 -59.602123 0.037876 BFGS: 350 16:03:53 -59.602130 0.010309 BFGS: 351 16:03:53 -59.602141 0.013385 BFGS: 352 16:03:53 -59.602146 0.005409 BFGS: 353 16:03:53 -59.602144 0.000256 BFGS: 354 16:03:53 -59.602144 0.000242 BFGS: 355 16:03:53 -59.602144 0.000098 BFGS: 356 16:03:53 -59.602144 0.000024 BFGS: 357 16:03:53 -59.602144 0.000017 BFGS: 358 16:03:54 -59.602144 0.000008 BFGS: 359 16:03:54 -59.602144 0.000002 BFGS: 360 16:03:54 -59.602144 0.000000 BFGS: 361 16:03:54 -59.602144 0.000000 BFGS: 362 16:03:54 -59.602144 0.000000 BFGS: 363 16:03:54 -59.602144 0.000000 BFGS: 364 16:03:54 -59.602144 0.000000 BFGS: 365 16:03:54 -59.602144 0.000000 BFGS: 366 16:03:54 -59.602144 0.000000 Minimization converged after 366 steps. Maximum force component: 4.3568756693067386e-09 eV/Angstrom Maximum stress component: 3.255333980201936e-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([[6.621964954284932, -1.6510344613491728, -0.07711740564284005], [-1.7886693626670447, 6.956391328044911, -0.5006233565594407], [-0.011015245983573448, -0.30169447634723995, 5.513222324794027]]) forces = [[ 1.74394456e-12 8.79669146e-11 7.67999869e-11] [-1.04369642e-10 6.77563988e-11 2.35911320e-11] [ 1.84305656e-10 3.58088438e-10 -1.36758951e-09] [ 1.77702118e-11 -4.06996359e-10 1.55368413e-09] [ 1.27929321e-09 -8.78746529e-10 -1.48637651e-09] [ 1.45178502e-09 -3.72239969e-10 -3.21434758e-11] [-8.80762785e-10 6.30076122e-10 -3.50716556e-10] [-9.85465712e-10 7.80195685e-11 1.34939204e-09] [-1.58145923e-09 5.74338202e-10 2.72089713e-09] [-4.32042929e-11 6.78455972e-10 -1.14540730e-09] [ 4.46195937e-10 9.62393719e-10 3.01473955e-09] [ 2.14161661e-10 -1.77910555e-09 -4.35687567e-09]] stress = [-5.69535555e-12 -3.25533398e-11 -1.23864982e-11 1.64092072e-12 1.62646186e-11 -7.49954250e-12] energy per atom = -4.870838702394031 =============================================== ==== 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 16:03:57 -64.824870 9.033257 BFGS: 1 16:03:57 -65.920595 6.881824 BFGS: 2 16:03:57 -65.258958 77.261783 BFGS: 3 16:03:58 -65.538200 31.887273 BFGS: 4 16:03:58 -66.536884 18.129918 BFGS: 5 16:03:58 -66.305309 23.278854 BFGS: 6 16:03:58 -66.253651 31.586760 BFGS: 7 16:03:58 -67.645455 12.668115 BFGS: 8 16:03:58 -68.234315 9.124657 BFGS: 9 16:03:58 -68.183543 27.934218 BFGS: 10 16:03:58 -68.453878 4.597380 BFGS: 11 16:03:58 -68.504810 16.274967 BFGS: 12 16:03:58 -68.618711 3.565343 BFGS: 13 16:03:59 -68.747536 8.348182 BFGS: 14 16:03:59 -68.911534 4.989321 BFGS: 15 16:03:59 -69.120618 12.613859 BFGS: 16 16:03:59 -69.047323 23.406470 BFGS: 17 16:03:59 -69.059053 11.298732 BFGS: 18 16:03:59 -69.284242 7.831968 BFGS: 19 16:03:59 -69.320148 9.949459 BFGS: 20 16:03:59 -69.369278 8.697873 BFGS: 21 16:03:59 -69.415975 4.082339 BFGS: 22 16:04:00 -69.469634 4.478266 BFGS: 23 16:04:00 -69.521840 2.136638 BFGS: 24 16:04:00 -69.563552 1.648542 BFGS: 25 16:04:00 -69.587122 1.455456 BFGS: 26 16:04:00 -69.627638 1.962191 BFGS: 27 16:04:00 -69.661977 1.307725 BFGS: 28 16:04:00 -69.697396 1.854471 BFGS: 29 16:04:00 -69.731915 2.402540 BFGS: 30 16:04:00 -69.756307 3.534930 BFGS: 31 16:04:01 -69.780461 3.165267 BFGS: 32 16:04:01 -69.813643 3.081123 BFGS: 33 16:04:01 -69.849300 3.025813 BFGS: 34 16:04:01 -69.877056 2.658511 BFGS: 35 16:04:01 -69.901681 1.660817 BFGS: 36 16:04:01 -69.916720 2.316471 BFGS: 37 16:04:01 -69.927865 3.218552 BFGS: 38 16:04:01 -69.937772 1.837364 BFGS: 39 16:04:01 -69.948947 0.944928 BFGS: 40 16:04:01 -69.961161 1.161167 BFGS: 41 16:04:02 -69.968525 1.162931 BFGS: 42 16:04:02 -69.976657 1.439247 BFGS: 43 16:04:02 -69.980056 0.872505 BFGS: 44 16:04:02 -69.985305 0.663543 BFGS: 45 16:04:02 -69.989860 0.625432 BFGS: 46 16:04:02 -69.991786 1.175403 BFGS: 47 16:04:02 -69.994568 0.776583 BFGS: 48 16:04:02 -69.999754 0.613191 BFGS: 49 16:04:02 -70.005278 0.674541 BFGS: 50 16:04:03 -70.009056 0.826521 BFGS: 51 16:04:03 -70.013018 0.570892 BFGS: 52 16:04:03 -70.015511 0.562318 BFGS: 53 16:04:03 -70.020838 0.504939 BFGS: 54 16:04:03 -70.025057 0.479961 BFGS: 55 16:04:03 -70.028401 1.029669 BFGS: 56 16:04:03 -70.030332 0.389312 BFGS: 57 16:04:03 -70.031727 0.666255 BFGS: 58 16:04:03 -70.033128 0.487030 BFGS: 59 16:04:03 -70.034727 0.604505 BFGS: 60 16:04:03 -70.036110 0.445389 BFGS: 61 16:04:04 -70.037228 0.401865 BFGS: 62 16:04:04 -70.038404 0.372957 BFGS: 63 16:04:04 -70.040005 0.530064 BFGS: 64 16:04:04 -70.041360 0.506294 BFGS: 65 16:04:04 -70.042763 0.312075 BFGS: 66 16:04:04 -70.044003 0.270196 BFGS: 67 16:04:04 -70.044833 0.317242 BFGS: 68 16:04:04 -70.045724 0.465371 BFGS: 69 16:04:04 -70.046236 0.353064 BFGS: 70 16:04:04 -70.046922 0.322434 BFGS: 71 16:04:05 -70.047549 0.330294 BFGS: 72 16:04:05 -70.048355 0.371043 BFGS: 73 16:04:05 -70.049305 0.399020 BFGS: 74 16:04:05 -70.050461 0.398425 BFGS: 75 16:04:05 -70.050916 0.948545 BFGS: 76 16:04:05 -70.052033 0.541910 BFGS: 77 16:04:05 -70.052458 0.422276 BFGS: 78 16:04:05 -70.053221 0.303458 BFGS: 79 16:04:05 -70.053996 0.335776 BFGS: 80 16:04:05 -70.054969 0.393983 BFGS: 81 16:04:05 -70.056033 0.267801 BFGS: 82 16:04:05 -70.056893 0.208946 BFGS: 83 16:04:05 -70.057367 0.185381 BFGS: 84 16:04:05 -70.057806 0.299598 BFGS: 85 16:04:05 -70.058067 0.299121 BFGS: 86 16:04:06 -70.058486 0.305505 BFGS: 87 16:04:06 -70.058800 0.260172 BFGS: 88 16:04:06 -70.059067 0.340229 BFGS: 89 16:04:06 -70.059253 0.276364 BFGS: 90 16:04:06 -70.059452 0.211336 BFGS: 91 16:04:06 -70.059651 0.197374 BFGS: 92 16:04:06 -70.059879 0.130230 BFGS: 93 16:04:06 -70.060114 0.161139 BFGS: 94 16:04:06 -70.060500 0.260387 BFGS: 95 16:04:06 -70.061062 0.346278 BFGS: 96 16:04:06 -70.061769 0.385709 BFGS: 97 16:04:06 -70.062440 0.310870 BFGS: 98 16:04:06 -70.062901 0.206331 BFGS: 99 16:04:06 -70.063066 0.100915 BFGS: 100 16:04:06 -70.063081 0.191820 BFGS: 101 16:04:06 -70.063114 0.069955 BFGS: 102 16:04:06 -70.063169 0.084043 BFGS: 103 16:04:06 -70.063297 0.125106 BFGS: 104 16:04:06 -70.063378 0.139368 BFGS: 105 16:04:07 -70.063503 0.179062 BFGS: 106 16:04:07 -70.063605 0.188928 BFGS: 107 16:04:07 -70.063756 0.192295 BFGS: 108 16:04:07 -70.065269 0.963911 BFGS: 109 16:04:07 -70.059813 1.649930 BFGS: 110 16:04:07 -70.074472 1.201674 BFGS: 111 16:04:07 -70.113372 2.184943 BFGS: 112 16:04:07 -70.205859 4.768534 BFGS: 113 16:04:07 -70.258657 14.516819 BFGS: 114 16:04:08 -70.286168 25.678239 BFGS: 115 16:04:08 -70.320152 22.044965 BFGS: 116 16:04:08 -70.311103 10.477447 BFGS: 117 16:04:08 -70.351771 11.876643 BFGS: 118 16:04:08 -70.320169 21.092088 BFGS: 119 16:04:08 -70.382417 17.363185 BFGS: 120 16:04:08 -70.405506 10.620698 BFGS: 121 16:04:08 -70.435082 6.726962 BFGS: 122 16:04:08 -70.465720 4.810971 BFGS: 123 16:04:08 -70.505687 4.992073 BFGS: 124 16:04:08 -70.491314 10.119380 BFGS: 125 16:04:08 -70.557676 7.253958 BFGS: 126 16:04:08 -70.606027 4.171520 BFGS: 127 16:04:09 -70.639968 3.391190 BFGS: 128 16:04:09 -70.674614 2.576705 BFGS: 129 16:04:09 -70.703782 2.190709 BFGS: 130 16:04:09 -70.725199 2.122827 BFGS: 131 16:04:09 -70.739862 2.169501 BFGS: 132 16:04:09 -70.749595 2.592531 BFGS: 133 16:04:09 -70.754764 3.149728 BFGS: 134 16:04:09 -70.760140 2.921815 BFGS: 135 16:04:09 -70.768752 2.752418 BFGS: 136 16:04:09 -70.777159 2.078042 BFGS: 137 16:04:09 -70.783567 2.063678 BFGS: 138 16:04:09 -70.788712 2.762439 BFGS: 139 16:04:09 -70.792404 3.022192 BFGS: 140 16:04:09 -70.796061 3.635588 BFGS: 141 16:04:09 -70.799014 3.584990 BFGS: 142 16:04:09 -70.801698 3.423006 BFGS: 143 16:04:09 -70.803374 2.928621 BFGS: 144 16:04:09 -70.804682 2.708828 BFGS: 145 16:04:09 -70.808911 2.119125 BFGS: 146 16:04:09 -70.811903 1.711289 BFGS: 147 16:04:09 -70.815665 1.405991 BFGS: 148 16:04:10 -70.819054 1.459098 BFGS: 149 16:04:10 -70.824537 2.222795 BFGS: 150 16:04:10 -70.826020 1.984693 BFGS: 151 16:04:10 -70.827690 2.357005 BFGS: 152 16:04:10 -70.828577 1.733893 BFGS: 153 16:04:10 -70.829062 2.023815 BFGS: 154 16:04:10 -70.829496 1.744107 BFGS: 155 16:04:10 -70.829943 1.939994 BFGS: 156 16:04:10 -70.830302 2.042266 BFGS: 157 16:04:10 -70.830689 2.205140 BFGS: 158 16:04:10 -70.831250 2.319276 BFGS: 159 16:04:10 -70.832136 2.348034 BFGS: 160 16:04:10 -70.833306 2.180061 BFGS: 161 16:04:10 -70.834426 1.811828 BFGS: 162 16:04:10 -70.835171 1.459649 BFGS: 163 16:04:11 -70.835674 1.320601 BFGS: 164 16:04:11 -70.836312 1.301842 BFGS: 165 16:04:11 -70.837534 1.372519 BFGS: 166 16:04:11 -70.839941 1.516826 BFGS: 167 16:04:11 -70.843078 1.641394 BFGS: 168 16:04:11 -70.846300 1.720894 BFGS: 169 16:04:11 -70.849549 1.759041 BFGS: 170 16:04:11 -70.852740 1.756508 BFGS: 171 16:04:11 -70.855858 1.720424 BFGS: 172 16:04:11 -70.858955 1.657497 BFGS: 173 16:04:11 -70.862114 1.575114 BFGS: 174 16:04:11 -70.865406 1.479087 BFGS: 175 16:04:11 -70.868880 1.374433 BFGS: 176 16:04:12 -70.872562 1.264564 BFGS: 177 16:04:12 -70.876461 1.152446 BFGS: 178 16:04:12 -70.880571 1.039619 BFGS: 179 16:04:12 -70.884889 0.928528 BFGS: 180 16:04:12 -70.889381 0.852529 BFGS: 181 16:04:12 -70.894065 0.849317 BFGS: 182 16:04:12 -70.898812 0.865647 BFGS: 183 16:04:12 -70.903870 0.811429 BFGS: 184 16:04:12 -70.908375 0.936280 BFGS: 185 16:04:12 -70.913746 0.781678 BFGS: 186 16:04:12 -70.918316 0.874099 BFGS: 187 16:04:13 -70.923254 0.832135 BFGS: 188 16:04:13 -70.927985 0.845782 BFGS: 189 16:04:13 -70.932686 0.800459 BFGS: 190 16:04:13 -70.937190 0.797583 BFGS: 191 16:04:13 -70.941470 0.719942 BFGS: 192 16:04:13 -70.945438 0.728467 BFGS: 193 16:04:13 -70.949051 0.593021 BFGS: 194 16:04:13 -70.952177 0.642525 BFGS: 195 16:04:13 -70.954968 0.539191 BFGS: 196 16:04:14 -70.957051 0.573309 BFGS: 197 16:04:14 -70.958999 0.586058 BFGS: 198 16:04:14 -70.960049 0.715693 BFGS: 199 16:04:14 -70.961231 0.775873 BFGS: 200 16:04:14 -70.962055 0.785824 BFGS: 201 16:04:14 -70.963314 0.784699 BFGS: 202 16:04:14 -70.965021 0.794256 BFGS: 203 16:04:14 -70.966983 0.702947 BFGS: 204 16:04:14 -70.969310 0.670632 BFGS: 205 16:04:14 -70.971335 0.544334 BFGS: 206 16:04:14 -70.973931 0.573531 BFGS: 207 16:04:15 -70.976031 0.427049 BFGS: 208 16:04:15 -70.979367 0.592242 BFGS: 209 16:04:15 -70.981778 0.384337 BFGS: 210 16:04:15 -70.985221 0.365602 BFGS: 211 16:04:15 -70.988236 0.332169 BFGS: 212 16:04:15 -70.991398 0.332405 BFGS: 213 16:04:15 -70.992801 0.343902 BFGS: 214 16:04:15 -70.993312 0.221280 BFGS: 215 16:04:15 -70.993551 0.181002 BFGS: 216 16:04:15 -70.993608 0.279029 BFGS: 217 16:04:15 -70.993618 0.275292 BFGS: 218 16:04:16 -70.993619 0.315504 BFGS: 219 16:04:16 -70.993618 0.328465 BFGS: 220 16:04:16 -70.993615 0.357369 BFGS: 221 16:04:16 -70.993616 0.373406 BFGS: 222 16:04:16 -70.993624 0.405672 BFGS: 223 16:04:16 -70.993647 0.445991 BFGS: 224 16:04:16 -70.993714 0.517984 BFGS: 225 16:04:16 -70.993901 0.614529 BFGS: 226 16:04:16 -70.995008 0.816824 BFGS: 227 16:04:16 -71.011204 2.424036 BFGS: 228 16:04:16 -70.916167 8.921181 BFGS: 229 16:04:17 -71.007982 5.116793 BFGS: 230 16:04:17 -71.013043 2.852373 BFGS: 231 16:04:17 -71.032188 1.592711 BFGS: 232 16:04:17 -71.035496 1.919603 BFGS: 233 16:04:17 -71.039616 1.718486 BFGS: 234 16:04:17 -71.043855 1.516726 BFGS: 235 16:04:17 -71.047439 1.551573 BFGS: 236 16:04:17 -71.050226 1.253314 BFGS: 237 16:04:17 -71.052851 1.226887 BFGS: 238 16:04:17 -71.054699 0.884197 BFGS: 239 16:04:18 -71.056154 0.854214 BFGS: 240 16:04:18 -71.056862 0.568246 BFGS: 241 16:04:18 -71.057127 0.617793 BFGS: 242 16:04:18 -71.057374 0.455981 BFGS: 243 16:04:18 -71.057575 0.491842 BFGS: 244 16:04:18 -71.057661 0.535340 BFGS: 245 16:04:18 -71.057735 0.534211 BFGS: 246 16:04:18 -71.057862 0.557690 BFGS: 247 16:04:18 -71.058051 0.535906 BFGS: 248 16:04:18 -71.058277 0.533995 BFGS: 249 16:04:18 -71.058527 0.490450 BFGS: 250 16:04:18 -71.058818 0.505893 BFGS: 251 16:04:18 -71.059213 0.506473 BFGS: 252 16:04:18 -71.059740 0.697176 BFGS: 253 16:04:18 -71.060390 0.902456 BFGS: 254 16:04:19 -71.061155 1.242534 BFGS: 255 16:04:19 -71.062074 1.175623 BFGS: 256 16:04:19 -71.062903 1.233244 BFGS: 257 16:04:19 -71.063979 0.918986 BFGS: 258 16:04:19 -71.064934 0.549474 BFGS: 259 16:04:19 -71.065351 0.464571 BFGS: 260 16:04:19 -71.065564 0.205508 BFGS: 261 16:04:19 -71.065653 0.163643 BFGS: 262 16:04:19 -71.065696 0.030980 BFGS: 263 16:04:19 -71.065712 0.024264 BFGS: 264 16:04:19 -71.065717 0.008270 BFGS: 265 16:04:19 -71.065718 0.005408 BFGS: 266 16:04:19 -71.065717 0.001296 BFGS: 267 16:04:19 -71.065717 0.000496 BFGS: 268 16:04:19 -71.065717 0.000202 BFGS: 269 16:04:19 -71.065717 0.000054 BFGS: 270 16:04:19 -71.065717 0.000021 BFGS: 271 16:04:20 -71.065717 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16:04:33 -71.065717 0.000000 BFGS: 400 16:04:33 -71.065717 0.000000 BFGS: 401 16:04:33 -71.065717 0.000000 BFGS: 402 16:04:33 -71.065717 0.000000 BFGS: 403 16:04:33 -71.065717 0.000000 BFGS: 404 16:04:33 -71.065717 0.000000 BFGS: 405 16:04:33 -71.065717 0.000000 BFGS: 406 16:04:33 -71.065717 0.000000 BFGS: 407 16:04:33 -71.065717 0.000000 BFGS: 408 16:04:33 -71.065717 0.000000 BFGS: 409 16:04:33 -71.065717 0.000000 BFGS: 410 16:04:33 -71.065717 0.000000 BFGS: 411 16:04:33 -71.065717 0.000000 BFGS: 412 16:04:33 -71.065717 0.000000 BFGS: 413 16:04:33 -71.065717 0.000000 BFGS: 414 16:04:33 -71.065717 0.000001 BFGS: 415 16:04:34 -71.065717 0.000001 BFGS: 416 16:04:34 -71.065717 0.000000 BFGS: 417 16:04:34 -71.065717 0.000000 BFGS: 418 16:04:34 -71.065717 0.000000 BFGS: 419 16:04:34 -71.065717 0.000000 BFGS: 420 16:04:34 -71.065717 0.000000 BFGS: 421 16:04:34 -71.065717 0.000000 BFGS: 422 16:04:34 -71.065717 0.000000 BFGS: 423 16:04:34 -71.065717 0.000000 BFGS: 424 16:04:34 -71.065717 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16:04:35 -71.065717 0.000000 BFGS: 451 16:04:35 -71.065717 0.000000 BFGS: 452 16:04:35 -71.065717 0.000000 BFGS: 453 16:04:35 -71.065717 0.000000 BFGS: 454 16:04:35 -71.065717 0.000000 BFGS: 455 16:04:35 -71.065717 0.000000 BFGS: 456 16:04:36 -71.065717 0.000000 BFGS: 457 16:04:36 -71.065717 0.000000 BFGS: 458 16:04:36 -71.065717 0.000000 BFGS: 459 16:04:36 -71.065717 0.000001 BFGS: 460 16:04:36 -71.065717 0.000000 BFGS: 461 16:04:36 -71.065717 0.000000 BFGS: 462 16:04:36 -71.065717 0.000000 BFGS: 463 16:04:36 -71.065717 0.000001 BFGS: 464 16:04:36 -71.065717 0.000000 BFGS: 465 16:04:36 -71.065717 0.000000 BFGS: 466 16:04:37 -71.065717 0.000000 BFGS: 467 16:04:37 -71.065717 0.000000 BFGS: 468 16:04:37 -71.065717 0.000000 BFGS: 469 16:04:37 -71.065717 0.000000 BFGS: 470 16:04:37 -71.065717 0.000001 BFGS: 471 16:04:37 -71.065717 0.000001 BFGS: 472 16:04:37 -71.065717 0.000001 BFGS: 473 16:04:37 -71.065717 0.000001 BFGS: 474 16:04:38 -71.065717 0.000000 BFGS: 475 16:04:38 -71.065717 0.000000 BFGS: 476 16:04:38 -71.065717 0.000000 BFGS: 477 16:04:38 -71.065717 0.000000 BFGS: 478 16:04:38 -71.065717 0.000000 BFGS: 479 16:04:38 -71.065717 0.000000 BFGS: 480 16:04:38 -71.065717 0.000000 BFGS: 481 16:04:38 -71.065717 0.000000 BFGS: 482 16:04:38 -71.065717 0.000000 BFGS: 483 16:04:38 -71.065717 0.000000 BFGS: 484 16:04:38 -71.065717 0.000000 BFGS: 485 16:04:39 -71.065717 0.000000 BFGS: 486 16:04:39 -71.065717 0.000000 BFGS: 487 16:04:39 -71.065717 0.000000 BFGS: 488 16:04:39 -71.065717 0.000000 Minimization converged after 488 steps. Maximum force component: 5.4098564565434005e-09 eV/Angstrom Maximum stress component: 1.7069962362222778e-10 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([[5.344309401196658, -0.010959308195835767, 0.617323945524631], [-0.9340618391393367, 4.005103503173019, -1.1963852429038968], [-0.7618879217553436, 1.0414063788139385, 6.9833941168219855]]) forces = [[-2.11020142e-09 1.06610804e-09 -1.27062150e-09] [ 1.16835332e-09 -2.16475220e-09 3.51529155e-10] [ 2.06160566e-09 -2.13833552e-09 -1.67856555e-09] [ 3.76267370e-09 1.51286316e-09 1.69380991e-09] [-3.28253165e-09 3.64524073e-09 1.12545629e-09] [ 2.30977628e-09 -2.30010183e-09 -3.14402217e-09] [ 7.17863565e-10 3.00813198e-09 9.46029839e-10] [ 1.31878860e-09 -5.40985646e-09 3.57658816e-09] [-9.94547801e-10 3.23126774e-09 -5.20727826e-10] [-9.08358158e-10 2.62852250e-09 -2.85963841e-09] [-2.59174695e-09 9.88022640e-10 2.38757706e-09] [-1.45168946e-09 -4.06712017e-09 -6.07410771e-10]] stress = [ 1.70699624e-10 1.45478717e-10 1.13560219e-10 -4.14694489e-11 -3.30906170e-11 1.17768490e-11] energy per atom = -5.826136444500073 =============================================== 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