element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP24_1_16a_8a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.8215', '4.2236399', '4.1878433', '89.1933', '83.3937', '84.6739', '0.2043295', '0.088942776', '0.57447236', '0.97819114', '0.35395728', '0.75737962', '0.04680046', '0.64753587', '0.21450843', '0.8027175', '0.22863735', '0.34421514', '0.33291893', '0.77471343', '0.62485469', '0.74138487', '0.75751151', '0.81546994', '0.3720041', '0.22221791', '0.1514872', '0.57197545', '0.1639884', '0.75055041', '0.47209035', '0.83577502', '0.23041548', '0.41954618', '0.2834376', '0.93638494', '0.59335149', '0.72603733', '0.038095454', '0.7236541', '0.94796845', '0.70319933', '0.391345', '0.047253492', '0.28581551', '0.23710695', '0.59096889', '0.90380192', '0.81236058', '0.39948492', '0.087101354', '0.87519661', '0.90170124', '0.40848631', '0.40494091', '0.92096678', '0.33754481', '0.67479818', '0.07296891', '0.647619', '0.34895939', '0.18381507', '0.28503095', '0.78757421', '0.81148042', '0.68868476', '0.54107124', '0.71048161', '0.17594135', '0.48227273', '0.29256365', '0.79812131', '0.70340176', '0.66291467', '0.91489766', '0.34989836', '0.32990743', '0.065612077'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.2043295 0.08894278 0.57447236] [0.97819114 0.35395728 0.75737962] [0.04680046 0.64753587 0.21450843] [0.8027175 0.22863735 0.34421514] [0.33291893 0.77471343 0.62485469] [0.74138487 0.75751151 0.81546994] [0.3720041 0.22221791 0.1514872 ] [0.57197545 0.1639884 0.75055041] [0.47209035 0.83577502 0.23041548] [0.41954618 0.2834376 0.93638494] [0.59335149 0.72603733 0.03809545] [0.7236541 0.94796845 0.70319933] [0.391345 0.04725349 0.28581551] [0.23710695 0.59096889 0.90380192] [0.81236058 0.39948492 0.08710135] [0.87519661 0.90170124 0.40848631] [0.40494091 0.92096678 0.33754481] [0.67479818 0.07296891 0.647619 ] [0.34895939 0.18381507 0.28503095] [0.78757421 0.81148042 0.68868476] [0.54107124 0.71048161 0.17594135] [0.48227273 0.29256365 0.79812131] [0.70340176 0.66291467 0.91489766] [0.34989836 0.32990743 0.06561208]] spacegroup = 1 cell = [[2.8215, 0, 0], [1.1061855296112, 11.865548557655, 0], [1.3593879887205, 0.040348871060928, 11.737473845114]] ========================================= Step Time Energy fmax BFGS: 0 13:46:26 -458.075714 3.4521 BFGS: 1 13:46:26 -459.293504 1.8156 BFGS: 2 13:46:26 -459.839181 0.6058 BFGS: 3 13:46:26 -459.870938 0.6775 BFGS: 4 13:46:26 -459.902299 0.7016 BFGS: 5 13:46:26 -459.959318 0.6821 BFGS: 6 13:46:26 -460.010449 0.6301 BFGS: 7 13:46:26 -460.060164 0.5606 BFGS: 8 13:46:26 -460.106629 0.5334 BFGS: 9 13:46:26 -460.146915 0.5270 BFGS: 10 13:46:26 -460.184733 0.4974 BFGS: 11 13:46:26 -460.218619 0.4494 BFGS: 12 13:46:26 -460.249340 0.4174 BFGS: 13 13:46:26 -460.277603 0.4586 BFGS: 14 13:46:26 -460.303553 0.4936 BFGS: 15 13:46:26 -460.328833 0.5213 BFGS: 16 13:46:26 -460.354138 0.5404 BFGS: 17 13:46:26 -460.380949 0.5495 BFGS: 18 13:46:26 -460.409918 0.5472 BFGS: 19 13:46:26 -460.440638 0.5329 BFGS: 20 13:46:26 -460.469908 0.5085 BFGS: 21 13:46:26 -460.500591 0.4763 BFGS: 22 13:46:26 -460.531335 0.4951 BFGS: 23 13:46:26 -460.561291 0.5149 BFGS: 24 13:46:26 -460.592409 0.5284 BFGS: 25 13:46:26 -460.622367 0.5371 BFGS: 26 13:46:26 -460.650960 0.5416 BFGS: 27 13:46:26 -460.679401 0.5431 BFGS: 28 13:46:26 -460.707696 0.5422 BFGS: 29 13:46:26 -460.733162 0.5392 BFGS: 30 13:46:26 -460.758469 0.5346 BFGS: 31 13:46:26 -460.785147 0.5288 BFGS: 32 13:46:26 -460.811555 0.5217 BFGS: 33 13:46:26 -460.837102 0.5135 BFGS: 34 13:46:26 -460.862879 0.5041 BFGS: 35 13:46:26 -460.889723 0.4937 BFGS: 36 13:46:26 -460.916665 0.4821 BFGS: 37 13:46:26 -460.943782 0.4929 BFGS: 38 13:46:26 -460.971398 0.5094 BFGS: 39 13:46:26 -461.000731 0.5223 BFGS: 40 13:46:27 -461.030256 0.5312 BFGS: 41 13:46:27 -461.060642 0.5364 BFGS: 42 13:46:27 -461.090344 0.5374 BFGS: 43 13:46:27 -461.122868 0.5342 BFGS: 44 13:46:27 -461.153299 0.5267 BFGS: 45 13:46:27 -461.185515 0.5143 BFGS: 46 13:46:27 -461.217440 0.5006 BFGS: 47 13:46:27 -461.251104 0.4869 BFGS: 48 13:46:27 -461.283674 0.4683 BFGS: 49 13:46:27 -461.317103 0.4438 BFGS: 50 13:46:27 -461.348109 0.4117 BFGS: 51 13:46:27 -461.379280 0.3738 BFGS: 52 13:46:27 -461.408397 0.3668 BFGS: 53 13:46:27 -461.432929 0.3391 BFGS: 54 13:46:27 -461.446633 0.2862 BFGS: 55 13:46:27 -461.455751 0.2169 BFGS: 56 13:46:27 -461.464012 0.1256 BFGS: 57 13:46:27 -461.467506 0.1204 BFGS: 58 13:46:27 -461.469587 0.1078 BFGS: 59 13:46:27 -461.473805 0.1041 BFGS: 60 13:46:27 -461.480658 0.1419 BFGS: 61 13:46:27 -461.487453 0.1621 BFGS: 62 13:46:27 -461.493269 0.1454 BFGS: 63 13:46:27 -461.497507 0.1011 BFGS: 64 13:46:27 -461.500577 0.0692 BFGS: 65 13:46:27 -461.502375 0.0662 BFGS: 66 13:46:27 -461.502890 0.0648 BFGS: 67 13:46:27 -461.503605 0.0438 BFGS: 68 13:46:27 -461.504367 0.0284 BFGS: 69 13:46:27 -461.505022 0.0289 BFGS: 70 13:46:27 -461.505376 0.0289 BFGS: 71 13:46:27 -461.505541 0.0236 BFGS: 72 13:46:27 -461.505374 0.0175 BFGS: 73 13:46:27 -461.505205 0.0145 BFGS: 74 13:46:27 -461.505242 0.0155 BFGS: 75 13:46:27 -461.505285 0.0159 BFGS: 76 13:46:27 -461.505342 0.0148 BFGS: 77 13:46:27 -461.505394 0.0119 BFGS: 78 13:46:27 -461.505560 0.0118 BFGS: 79 13:46:27 -461.505549 0.0133 BFGS: 80 13:46:27 -461.505433 0.0125 BFGS: 81 13:46:27 -461.505325 0.0151 BFGS: 82 13:46:27 -461.505486 0.0168 BFGS: 83 13:46:27 -461.505344 0.0166 BFGS: 84 13:46:27 -461.505466 0.0206 BFGS: 85 13:46:27 -461.505419 0.0174 BFGS: 86 13:46:27 -461.505415 0.0142 BFGS: 87 13:46:27 -461.505437 0.0131 BFGS: 88 13:46:27 -461.505453 0.0114 BFGS: 89 13:46:27 -461.505481 0.0112 BFGS: 90 13:46:27 -461.505513 0.0138 BFGS: 91 13:46:27 -461.505549 0.0158 BFGS: 92 13:46:27 -461.505601 0.0157 BFGS: 93 13:46:27 -461.505645 0.0138 BFGS: 94 13:46:27 -461.505515 0.0098 BFGS: 95 13:46:27 -461.505250 0.0091 BFGS: 96 13:46:27 -461.505095 0.0087 BFGS: 97 13:46:27 -461.505114 0.0093 BFGS: 98 13:46:27 -461.505137 0.0112 BFGS: 99 13:46:27 -461.504896 0.0114 BFGS: 100 13:46:27 -461.504963 0.0128 BFGS: 101 13:46:27 -461.505451 0.0109 BFGS: 102 13:46:27 -461.505467 0.0118 BFGS: 103 13:46:27 -461.505672 0.0128 BFGS: 104 13:46:27 -461.505994 0.0115 BFGS: 105 13:46:27 -461.505840 0.0139 BFGS: 106 13:46:27 -461.505870 0.0146 BFGS: 107 13:46:27 -461.505743 0.0170 BFGS: 108 13:46:27 -461.505979 0.0189 BFGS: 109 13:46:27 -461.506248 0.0187 BFGS: 110 13:46:27 -461.506668 0.0152 BFGS: 111 13:46:28 -461.506705 0.0097 BFGS: 112 13:46:28 -461.506913 0.0080 BFGS: 113 13:46:28 -461.507098 0.0077 BFGS: 114 13:46:28 -461.507120 0.0086 BFGS: 115 13:46:28 -461.507152 0.0107 BFGS: 116 13:46:28 -461.507139 0.0089 BFGS: 117 13:46:28 -461.507493 0.0062 BFGS: 118 13:46:28 -461.507850 0.0057 BFGS: 119 13:46:28 -461.507859 0.0059 BFGS: 120 13:46:28 -461.508040 0.0050 BFGS: 121 13:46:28 -461.508209 0.0061 BFGS: 122 13:46:28 -461.508219 0.0054 BFGS: 123 13:46:28 -461.508247 0.0045 BFGS: 124 13:46:28 -461.508229 0.0046 BFGS: 125 13:46:28 -461.508261 0.0049 BFGS: 126 13:46:28 -461.508238 0.0042 BFGS: 127 13:46:28 -461.508237 0.0044 BFGS: 128 13:46:28 -461.508118 0.0049 BFGS: 129 13:46:28 -461.508227 0.0049 BFGS: 130 13:46:28 -461.508150 0.0055 BFGS: 131 13:46:28 -461.508169 0.0045 BFGS: 132 13:46:28 -461.508184 0.0069 BFGS: 133 13:46:28 -461.508197 0.0084 BFGS: 134 13:46:28 -461.508211 0.0096 BFGS: 135 13:46:28 -461.508229 0.0110 BFGS: 136 13:46:28 -461.508271 0.0114 BFGS: 137 13:46:28 -461.508743 0.0138 BFGS: 138 13:46:28 -461.508730 0.0144 BFGS: 139 13:46:28 -461.508813 0.0128 BFGS: 140 13:46:28 -461.508687 0.0120 BFGS: 141 13:46:28 -461.508550 0.0141 BFGS: 142 13:46:28 -461.508092 0.0152 BFGS: 143 13:46:28 -461.508004 0.0191 BFGS: 144 13:46:28 -461.507707 0.0219 BFGS: 145 13:46:28 -461.508284 0.0241 BFGS: 146 13:46:28 -461.508183 0.0292 BFGS: 147 13:46:28 -461.508423 0.0414 BFGS: 148 13:46:28 -461.509101 0.0507 BFGS: 149 13:46:28 -461.510413 0.0565 BFGS: 150 13:46:28 -461.511008 0.0617 BFGS: 151 13:46:28 -461.511260 0.0651 BFGS: 152 13:46:28 -461.511419 0.0705 BFGS: 153 13:46:28 -461.512808 0.0795 BFGS: 154 13:46:28 -461.514006 0.0880 BFGS: 155 13:46:28 -461.515149 0.0982 BFGS: 156 13:46:28 -461.516515 0.1082 BFGS: 157 13:46:28 -461.517357 0.1188 BFGS: 158 13:46:28 -461.517702 0.1288 BFGS: 159 13:46:28 -461.519412 0.1385 BFGS: 160 13:46:28 -461.519979 0.1487 BFGS: 161 13:46:28 -461.521226 0.1583 BFGS: 162 13:46:28 -461.522863 0.1693 BFGS: 163 13:46:28 -461.525068 0.1784 BFGS: 164 13:46:28 -461.527005 0.1903 BFGS: 165 13:46:28 -461.528950 0.2028 BFGS: 166 13:46:28 -461.531865 0.2150 BFGS: 167 13:46:28 -461.534495 0.2280 BFGS: 168 13:46:28 -461.537194 0.2397 BFGS: 169 13:46:28 -461.539310 0.2527 BFGS: 170 13:46:28 -461.541744 0.2650 BFGS: 171 13:46:28 -461.544396 0.2770 BFGS: 172 13:46:28 -461.546851 0.2895 BFGS: 173 13:46:28 -461.548900 0.3006 BFGS: 174 13:46:28 -461.552646 0.3130 BFGS: 175 13:46:28 -461.556656 0.3239 BFGS: 176 13:46:28 -461.559801 0.3352 BFGS: 177 13:46:28 -461.562241 0.3454 BFGS: 178 13:46:28 -461.565341 0.3558 BFGS: 179 13:46:28 -461.569292 0.3655 BFGS: 180 13:46:28 -461.572710 0.3751 BFGS: 181 13:46:29 -461.577768 0.3840 BFGS: 182 13:46:29 -461.584434 0.3934 BFGS: 183 13:46:29 -461.592012 0.4013 BFGS: 184 13:46:29 -461.596344 0.4107 BFGS: 185 13:46:29 -461.600810 0.4175 BFGS: 186 13:46:29 -461.604881 0.4261 BFGS: 187 13:46:29 -461.611327 0.4324 BFGS: 188 13:46:29 -461.616725 0.4403 BFGS: 189 13:46:29 -461.622675 0.4467 BFGS: 190 13:46:29 -461.627911 0.4534 BFGS: 191 13:46:29 -461.633295 0.4590 BFGS: 192 13:46:29 -461.639549 0.4680 BFGS: 193 13:46:29 -461.645920 0.4803 BFGS: 194 13:46:29 -461.652292 0.4915 BFGS: 195 13:46:29 -461.660150 0.5040 BFGS: 196 13:46:29 -461.667199 0.5147 BFGS: 197 13:46:29 -461.674129 0.5267 BFGS: 198 13:46:29 -461.682243 0.5372 BFGS: 199 13:46:29 -461.691362 0.5496 BFGS: 200 13:46:29 -461.700692 0.5599 BFGS: 201 13:46:29 -461.708389 0.5721 BFGS: 202 13:46:29 -461.718677 0.5822 BFGS: 203 13:46:29 -461.727548 0.5951 BFGS: 204 13:46:29 -461.738286 0.6054 BFGS: 205 13:46:29 -461.747713 0.6183 BFGS: 206 13:46:29 -461.757778 0.6299 BFGS: 207 13:46:29 -461.768863 0.6428 BFGS: 208 13:46:29 -461.779647 0.6547 BFGS: 209 13:46:29 -461.790174 0.6687 BFGS: 210 13:46:29 -461.801384 0.6791 BFGS: 211 13:46:29 -461.812620 0.6948 BFGS: 212 13:46:29 -461.826138 0.7043 BFGS: 213 13:46:29 -461.837604 0.7186 BFGS: 214 13:46:29 -461.850900 0.7280 BFGS: 215 13:46:29 -461.864171 0.7397 BFGS: 216 13:46:29 -461.877281 0.7463 BFGS: 217 13:46:29 -461.891732 0.7544 BFGS: 218 13:46:30 -461.906217 0.7575 BFGS: 219 13:46:30 -461.921472 0.7613 BFGS: 220 13:46:30 -461.937175 0.7591 BFGS: 221 13:46:30 -461.954707 0.7574 BFGS: 222 13:46:30 -461.971562 0.7490 BFGS: 223 13:46:30 -461.989861 0.7388 BFGS: 224 13:46:30 -462.008067 0.7228 BFGS: 225 13:46:30 -462.027436 0.7008 BFGS: 226 13:46:30 -462.047847 0.6719 BFGS: 227 13:46:30 -462.071509 0.6358 BFGS: 228 13:46:30 -462.093041 0.5873 BFGS: 229 13:46:30 -462.128249 0.5039 BFGS: 230 13:46:30 -462.146092 0.4402 BFGS: 231 13:46:30 -462.174121 0.2899 BFGS: 232 13:46:30 -462.184403 0.2897 BFGS: 233 13:46:30 -462.199797 0.2403 BFGS: 234 13:46:30 -462.216969 0.2569 BFGS: 235 13:46:30 -462.226739 0.3082 BFGS: 236 13:46:30 -462.236634 0.3123 BFGS: 237 13:46:30 -462.249032 0.2568 BFGS: 238 13:46:30 -462.265078 0.2282 BFGS: 239 13:46:30 -462.278266 0.1859 BFGS: 240 13:46:30 -462.288918 0.1735 BFGS: 241 13:46:30 -462.298639 0.1555 BFGS: 242 13:46:30 -462.307063 0.1636 BFGS: 243 13:46:30 -462.315377 0.1964 BFGS: 244 13:46:30 -462.323647 0.1985 BFGS: 245 13:46:30 -462.331155 0.2012 BFGS: 246 13:46:30 -462.338215 0.1529 BFGS: 247 13:46:30 -462.342855 0.1278 BFGS: 248 13:46:31 -462.349150 0.1414 BFGS: 249 13:46:31 -462.353903 0.1631 BFGS: 250 13:46:31 -462.359452 0.1370 BFGS: 251 13:46:31 -462.365683 0.1032 BFGS: 252 13:46:31 -462.373115 0.1137 BFGS: 253 13:46:31 -462.376789 0.0833 BFGS: 254 13:46:31 -462.378612 0.0935 BFGS: 255 13:46:31 -462.380458 0.0893 BFGS: 256 13:46:31 -462.382002 0.0971 BFGS: 257 13:46:31 -462.383671 0.0722 BFGS: 258 13:46:31 -462.385670 0.0945 BFGS: 259 13:46:31 -462.387361 0.0847 BFGS: 260 13:46:31 -462.391335 0.0551 BFGS: 261 13:46:31 -462.392515 0.0568 BFGS: 262 13:46:31 -462.393541 0.0508 BFGS: 263 13:46:31 -462.394311 0.0657 BFGS: 264 13:46:31 -462.394965 0.0787 BFGS: 265 13:46:31 -462.395344 0.0727 BFGS: 266 13:46:31 -462.396421 0.0686 BFGS: 267 13:46:31 -462.397252 0.0646 BFGS: 268 13:46:31 -462.398376 0.0641 BFGS: 269 13:46:31 -462.399003 0.0484 BFGS: 270 13:46:31 -462.400124 0.0477 BFGS: 271 13:46:31 -462.401481 0.0457 BFGS: 272 13:46:31 -462.402227 0.0389 BFGS: 273 13:46:31 -462.402860 0.0473 BFGS: 274 13:46:31 -462.403602 0.0570 BFGS: 275 13:46:31 -462.404386 0.0505 BFGS: 276 13:46:31 -462.405406 0.0527 BFGS: 277 13:46:32 -462.406549 0.0609 BFGS: 278 13:46:32 -462.407476 0.0608 BFGS: 279 13:46:32 -462.408144 0.0422 BFGS: 280 13:46:32 -462.408554 0.0214 BFGS: 281 13:46:32 -462.408635 0.0158 BFGS: 282 13:46:32 -462.408501 0.0155 BFGS: 283 13:46:32 -462.408368 0.0165 BFGS: 284 13:46:32 -462.408401 0.0127 BFGS: 285 13:46:32 -462.408442 0.0112 BFGS: 286 13:46:32 -462.408467 0.0089 BFGS: 287 13:46:32 -462.408643 0.0077 BFGS: 288 13:46:32 -462.408636 0.0077 BFGS: 289 13:46:32 -462.408766 0.0062 BFGS: 290 13:46:32 -462.408773 0.0060 BFGS: 291 13:46:32 -462.408643 0.0048 BFGS: 292 13:46:32 -462.408831 0.0035 BFGS: 293 13:46:32 -462.408841 0.0033 BFGS: 294 13:46:32 -462.408854 0.0018 BFGS: 295 13:46:32 -462.408844 0.0016 BFGS: 296 13:46:32 -462.408849 0.0014 BFGS: 297 13:46:32 -462.408845 0.0014 BFGS: 298 13:46:32 -462.408848 0.0016 BFGS: 299 13:46:32 -462.408843 0.0011 BFGS: 300 13:46:32 -462.408846 0.0018 BFGS: 301 13:46:32 -462.408844 0.0019 BFGS: 302 13:46:32 -462.408851 0.0013 BFGS: 303 13:46:32 -462.408852 0.0009 BFGS: 304 13:46:32 -462.408853 0.0008 BFGS: 305 13:46:32 -462.408848 0.0008 BFGS: 306 13:46:32 -462.408849 0.0009 BFGS: 307 13:46:32 -462.408853 0.0007 BFGS: 308 13:46:33 -462.408844 0.0007 BFGS: 309 13:46:33 -462.408853 0.0007 BFGS: 310 13:46:33 -462.408845 0.0007 BFGS: 311 13:46:33 -462.408847 0.0008 BFGS: 312 13:46:33 -462.408847 0.0007 BFGS: 313 13:46:33 -462.408847 0.0007 BFGS: 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13:48:41 -462.408795 0.0000 BFGS: 9976 13:48:41 -462.408796 0.0000 BFGS: 9977 13:48:41 -462.408784 0.0000 BFGS: 9978 13:48:41 -462.408795 0.0000 BFGS: 9979 13:48:41 -462.408795 0.0000 BFGS: 9980 13:48:41 -462.408804 0.0000 BFGS: 9981 13:48:41 -462.408792 0.0000 BFGS: 9982 13:48:41 -462.408813 0.0000 BFGS: 9983 13:48:41 -462.408801 0.0000 BFGS: 9984 13:48:41 -462.408795 0.0000 BFGS: 9985 13:48:41 -462.408802 0.0000 BFGS: 9986 13:48:41 -462.408796 0.0000 BFGS: 9987 13:48:41 -462.408801 0.0000 BFGS: 9988 13:48:41 -462.408785 0.0000 BFGS: 9989 13:48:41 -462.408784 0.0000 BFGS: 9990 13:48:41 -462.408795 0.0000 BFGS: 9991 13:48:41 -462.408784 0.0000 BFGS: 9992 13:48:41 -462.408796 0.0000 BFGS: 9993 13:48:41 -462.408786 0.0000 BFGS: 9994 13:48:41 -462.408815 0.0000 BFGS: 9995 13:48:41 -462.408784 0.0000 BFGS: 9996 13:48:41 -462.408795 0.0000 BFGS: 9997 13:48:41 -462.408786 0.0000 BFGS: 9998 13:48:41 -462.408796 0.0000 BFGS: 9999 13:48:41 -462.408787 0.0000 BFGS: 10000 13:48:41 -462.408794 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.0825337260822224e-05 eV/Angstrom Maximum stress component: 1.018825925710992e-06 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.21148788 0.03946182 0.59717505] [0.98115807 0.28168022 0.81561605] [0.09116602 0.7145889 0.16269144] [0.61407815 0.30844985 0.52300665] [0.45824607 0.68781938 0.45530078] [0.91394183 0.58228727 0.64944143] [0.15838241 0.41398191 0.32886595] [0.57971712 0.08007786 0.82010047] [0.49260704 0.91619126 0.15820711] [0.35845256 0.29485644 0.04785088] [0.71387144 0.7014128 0.93045657] [0.79285843 0.8362062 0.63768941] [0.27946576 0.16006288 0.34061824] [0.35117266 0.50152536 0.85574169] [0.72115146 0.4947439 0.12256571] [0.86083638 0.95680724 0.38113256] [0.3682624 0.99919576 0.32389198] [0.70406184 0.9970733 0.65441565] [0.15475915 0.30307797 0.44701643] [0.91756503 0.69319126 0.53129099] [0.59893249 0.75549427 0.10625312] [0.47339158 0.24077485 0.87205439] [0.83863439 0.55824136 0.82410225] [0.23368974 0.43802791 0.15420513]] cellpar = Cell([[2.956801765077035, 0.04333179428435702, 0.010413716993728662], [1.3345696585884417, 9.971876201485125, -0.5595762266546431], [1.4539567448997313, -0.4580154198335073, 8.941508866594344]]) forces = [[-2.35449286e-06 6.40664706e-06 8.26284517e-07] [ 3.77268056e-07 1.04969485e-06 1.24123168e-06] [ 7.93502421e-07 3.10286790e-06 -2.40254088e-06] [-4.25597270e-06 -5.40937059e-07 -1.18438681e-06] [ 3.16391584e-07 2.20552341e-06 1.20415120e-06] [-5.98870777e-08 6.77837642e-06 -1.67781482e-06] [-1.78793753e-07 -4.42694659e-06 -4.47375125e-06] [-8.10767398e-07 9.97042648e-06 -2.27996836e-06] [ 1.87897681e-07 -1.16828704e-05 4.01397540e-06] [ 5.60912867e-07 -7.47840317e-06 1.62788252e-06] [ 1.23392602e-06 1.37157127e-05 2.77295303e-06] [ 5.25301580e-08 -7.61027434e-06 1.17210154e-07] [ 4.32032785e-09 1.07413858e-05 4.07446033e-07] [ 5.90781425e-07 -4.05361255e-06 -1.16053552e-06] [-1.16217713e-06 -3.95398210e-06 2.39554251e-06] [-7.29820997e-07 -8.13122849e-06 -1.16530093e-06] [ 1.47589814e-07 5.98444324e-06 -5.09557222e-06] [ 1.20126118e-06 1.66145642e-06 8.02878596e-07] [ 3.07818992e-06 -4.23517682e-06 7.81324863e-06] [ 1.04918988e-06 -4.36033209e-06 -4.95299054e-06] [ 1.01469496e-07 -1.25386382e-07 -3.53058604e-07] [ 7.61437390e-07 -9.80162068e-06 -4.23873008e-06] [-5.57492242e-07 -1.60411007e-05 9.16397519e-06] [-3.47264068e-07 2.08253373e-05 -3.40212945e-06]] stress = [-5.15280178e-07 1.01882593e-06 -8.08447619e-07 -1.39367962e-07 -7.19619007e-09 -5.07781607e-08] energy per atom = -19.267033102290025 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_aP24_1_16a_8a, while relaxed is A2B_mC48_12_8i_4i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.