element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_125_efk_m Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.7144', '0.4394713', '0.93832935', '0.39915787', '0.83208153'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.25 0.25 0.5 ] [0.68832935 0. 0. ] [0.64915787 0.14915787 0.83208153]] spacegroup = 125 cell = [[9.7144, 0, 0], [0, 9.7144, 0], [0, 0, 4.2692]] ========================================= Step Time Energy fmax BFGS: 0 18:18:30 -294.164394 4.5626 BFGS: 1 18:18:30 -295.737499 1.4559 BFGS: 2 18:18:30 -296.026131 1.3256 BFGS: 3 18:18:30 -296.145536 1.2671 BFGS: 4 18:18:30 -296.212725 1.1928 BFGS: 5 18:18:30 -296.252954 1.1464 BFGS: 6 18:18:30 -296.300656 1.1046 BFGS: 7 18:18:30 -296.349886 1.0671 BFGS: 8 18:18:30 -296.400037 1.0319 BFGS: 9 18:18:30 -296.450768 0.9982 BFGS: 10 18:18:30 -296.501386 0.9656 BFGS: 11 18:18:30 -296.551666 0.9339 BFGS: 12 18:18:30 -296.599882 0.9032 BFGS: 13 18:18:31 -296.648685 0.8729 BFGS: 14 18:18:31 -296.694820 0.8436 BFGS: 15 18:18:31 -296.741264 0.8145 BFGS: 16 18:18:31 -296.786161 0.7861 BFGS: 17 18:18:31 -296.830033 0.7581 BFGS: 18 18:18:31 -296.871674 0.7310 BFGS: 19 18:18:31 -296.911874 0.7044 BFGS: 20 18:18:31 -296.951646 0.6782 BFGS: 21 18:18:31 -296.989926 0.6527 BFGS: 22 18:18:31 -297.024177 0.6280 BFGS: 23 18:18:31 -297.059812 0.6037 BFGS: 24 18:18:31 -297.094298 0.5800 BFGS: 25 18:18:31 -297.127485 0.5568 BFGS: 26 18:18:31 -297.159585 0.5342 BFGS: 27 18:18:31 -297.190462 0.5122 BFGS: 28 18:18:31 -297.220305 0.4908 BFGS: 29 18:18:31 -297.249100 0.4699 BFGS: 30 18:18:31 -297.276818 0.4496 BFGS: 31 18:18:31 -297.303564 0.4299 BFGS: 32 18:18:31 -297.329449 0.4107 BFGS: 33 18:18:31 -297.354472 0.3920 BFGS: 34 18:18:31 -297.378707 0.3739 BFGS: 35 18:18:31 -297.400668 0.3565 BFGS: 36 18:18:31 -297.423334 0.3394 BFGS: 37 18:18:31 -297.443537 0.3229 BFGS: 38 18:18:31 -297.464728 0.3067 BFGS: 39 18:18:31 -297.485343 0.2911 BFGS: 40 18:18:31 -297.505330 0.2886 BFGS: 41 18:18:31 -297.524834 0.2957 BFGS: 42 18:18:31 -297.543078 0.3027 BFGS: 43 18:18:31 -297.561489 0.3097 BFGS: 44 18:18:31 -297.579454 0.3165 BFGS: 45 18:18:31 -297.596958 0.3233 BFGS: 46 18:18:31 -297.611169 0.3301 BFGS: 47 18:18:31 -297.628032 0.3366 BFGS: 48 18:18:31 -297.641191 0.3433 BFGS: 49 18:18:31 -297.657133 0.3497 BFGS: 50 18:18:31 -297.671215 0.3559 BFGS: 51 18:18:31 -297.686525 0.3621 BFGS: 52 18:18:31 -297.699229 0.3684 BFGS: 53 18:18:31 -297.712835 0.3744 BFGS: 54 18:18:31 -297.727638 0.3803 BFGS: 55 18:18:31 -297.740915 0.3861 BFGS: 56 18:18:31 -297.753884 0.3919 BFGS: 57 18:18:31 -297.768215 0.3973 BFGS: 58 18:18:31 -297.782410 0.4027 BFGS: 59 18:18:31 -297.796402 0.4080 BFGS: 60 18:18:31 -297.808666 0.4134 BFGS: 61 18:18:31 -297.822763 0.4183 BFGS: 62 18:18:31 -297.836500 0.4232 BFGS: 63 18:18:31 -297.849742 0.4280 BFGS: 64 18:18:31 -297.849491 0.4330 BFGS: 65 18:18:31 -297.863100 0.4377 BFGS: 66 18:18:31 -297.871126 0.4423 BFGS: 67 18:18:31 -297.884657 0.4468 BFGS: 68 18:18:31 -297.895364 0.4512 BFGS: 69 18:18:31 -297.895365 0.4564 BFGS: 70 18:18:31 -297.908899 0.4604 BFGS: 71 18:18:31 -297.922332 0.4643 BFGS: 72 18:18:31 -297.934428 0.4681 BFGS: 73 18:18:31 -297.947882 0.4717 BFGS: 74 18:18:31 -297.955459 0.4757 BFGS: 75 18:18:31 -297.968514 0.4792 BFGS: 76 18:18:31 -297.977633 0.4827 BFGS: 77 18:18:31 -297.991081 0.4859 BFGS: 78 18:18:31 -298.003204 0.4889 BFGS: 79 18:18:31 -298.016738 0.4919 BFGS: 80 18:18:31 -298.030368 0.4946 BFGS: 81 18:18:31 -298.042375 0.4975 BFGS: 82 18:18:31 -298.055914 0.5000 BFGS: 83 18:18:31 -298.069474 0.5024 BFGS: 84 18:18:31 -298.082337 0.5048 BFGS: 85 18:18:31 -298.095940 0.5070 BFGS: 86 18:18:31 -298.108607 0.5091 BFGS: 87 18:18:31 -298.122216 0.5111 BFGS: 88 18:18:31 -298.135819 0.5129 BFGS: 89 18:18:31 -298.149465 0.5146 BFGS: 90 18:18:31 -298.162909 0.5162 BFGS: 91 18:18:31 -298.175168 0.5179 BFGS: 92 18:18:31 -298.188883 0.5192 BFGS: 93 18:18:31 -298.202515 0.5205 BFGS: 94 18:18:31 -298.213562 0.5216 BFGS: 95 18:18:31 -298.227234 0.5226 BFGS: 96 18:18:31 -298.240967 0.5235 BFGS: 97 18:18:31 -298.254689 0.5243 BFGS: 98 18:18:31 -298.268414 0.5249 BFGS: 99 18:18:31 -298.282174 0.5254 BFGS: 100 18:18:31 -298.295858 0.5258 BFGS: 101 18:18:31 -298.309700 0.5261 BFGS: 102 18:18:31 -298.323452 0.5262 BFGS: 103 18:18:31 -298.337174 0.5262 BFGS: 104 18:18:31 -298.350961 0.5261 BFGS: 105 18:18:31 -298.364289 0.5259 BFGS: 106 18:18:31 -298.373865 0.5259 BFGS: 107 18:18:31 -298.385901 0.5256 BFGS: 108 18:18:31 -298.399618 0.5250 BFGS: 109 18:18:31 -298.413414 0.5242 BFGS: 110 18:18:31 -298.427171 0.5233 BFGS: 111 18:18:31 -298.439487 0.5222 BFGS: 112 18:18:31 -298.452559 0.5210 BFGS: 113 18:18:31 -298.466243 0.5197 BFGS: 114 18:18:31 -298.479513 0.5182 BFGS: 115 18:18:31 -298.491827 0.5167 BFGS: 116 18:18:31 -298.504110 0.5149 BFGS: 117 18:18:31 -298.517699 0.5130 BFGS: 118 18:18:31 -298.531332 0.5109 BFGS: 119 18:18:31 -298.543162 0.5087 BFGS: 120 18:18:31 -298.556748 0.5062 BFGS: 121 18:18:31 -298.570253 0.5036 BFGS: 122 18:18:31 -298.583428 0.5008 BFGS: 123 18:18:31 -298.585917 0.4987 BFGS: 124 18:18:31 -298.599204 0.4955 BFGS: 125 18:18:31 -298.611203 0.4921 BFGS: 126 18:18:31 -298.624682 0.4885 BFGS: 127 18:18:31 -298.638103 0.4846 BFGS: 128 18:18:31 -298.651421 0.4805 BFGS: 129 18:18:31 -298.664692 0.4761 BFGS: 130 18:18:31 -298.677933 0.4715 BFGS: 131 18:18:31 -298.689760 0.4668 BFGS: 132 18:18:31 -298.702953 0.4615 BFGS: 133 18:18:31 -298.716072 0.4560 BFGS: 134 18:18:31 -298.729064 0.4502 BFGS: 135 18:18:31 -298.742027 0.4440 BFGS: 136 18:18:31 -298.754909 0.4374 BFGS: 137 18:18:31 -298.767781 0.4304 BFGS: 138 18:18:31 -298.780200 0.4231 BFGS: 139 18:18:31 -298.792902 0.4152 BFGS: 140 18:18:31 -298.805527 0.4068 BFGS: 141 18:18:31 -298.813606 0.3981 BFGS: 142 18:18:31 -298.826029 0.3887 BFGS: 143 18:18:31 -298.832847 0.3787 BFGS: 144 18:18:31 -298.845055 0.3681 BFGS: 145 18:18:31 -298.857137 0.3568 BFGS: 146 18:18:31 -298.867731 0.3445 BFGS: 147 18:18:31 -298.878901 0.3315 BFGS: 148 18:18:32 -298.890634 0.3174 BFGS: 149 18:18:32 -298.902257 0.3022 BFGS: 150 18:18:32 -298.913708 0.2857 BFGS: 151 18:18:32 -298.923593 0.2679 BFGS: 152 18:18:32 -298.933303 0.2484 BFGS: 153 18:18:32 -298.944247 0.2267 BFGS: 154 18:18:32 -298.955161 0.2266 BFGS: 155 18:18:32 -298.964538 0.2282 BFGS: 156 18:18:32 -298.973961 0.2295 BFGS: 157 18:18:32 -298.985184 0.2305 BFGS: 158 18:18:32 -298.992379 0.2308 BFGS: 159 18:18:32 -299.004735 0.2279 BFGS: 160 18:18:32 -299.021028 0.2207 BFGS: 161 18:18:32 -299.033141 0.2146 BFGS: 162 18:18:32 -299.044491 0.2087 BFGS: 163 18:18:32 -299.055378 0.2027 BFGS: 164 18:18:32 -299.067334 0.1968 BFGS: 165 18:18:32 -299.077499 0.1907 BFGS: 166 18:18:32 -299.087249 0.1845 BFGS: 167 18:18:32 -299.096653 0.1782 BFGS: 168 18:18:32 -299.107168 0.1720 BFGS: 169 18:18:32 -299.115872 0.1656 BFGS: 170 18:18:32 -299.124209 0.1590 BFGS: 171 18:18:32 -299.132147 0.1524 BFGS: 172 18:18:32 -299.139723 0.1457 BFGS: 173 18:18:32 -299.146930 0.1390 BFGS: 174 18:18:32 -299.153743 0.1321 BFGS: 175 18:18:32 -299.160168 0.1251 BFGS: 176 18:18:32 -299.166200 0.1181 BFGS: 177 18:18:32 -299.171840 0.1110 BFGS: 178 18:18:32 -299.180082 0.1042 BFGS: 179 18:18:32 -299.185011 0.0969 BFGS: 180 18:18:32 -299.189541 0.0895 BFGS: 181 18:18:32 -299.193673 0.0820 BFGS: 182 18:18:32 -299.198856 0.0744 BFGS: 183 18:18:32 -299.202896 0.0669 BFGS: 184 18:18:32 -299.207290 0.0604 BFGS: 185 18:18:32 -299.213410 0.0549 BFGS: 186 18:18:32 -299.215583 0.0498 BFGS: 187 18:18:32 -299.217349 0.0441 BFGS: 188 18:18:32 -299.218698 0.0385 BFGS: 189 18:18:32 -299.219665 0.0330 BFGS: 190 18:18:32 -299.220235 0.0315 BFGS: 191 18:18:32 -299.220425 0.0316 BFGS: 192 18:18:32 -299.220494 0.0311 BFGS: 193 18:18:32 -299.221481 0.0247 BFGS: 194 18:18:32 -299.222176 0.0148 BFGS: 195 18:18:32 -299.222745 0.0078 BFGS: 196 18:18:32 -299.222932 0.0029 BFGS: 197 18:18:32 -299.222561 0.0008 BFGS: 198 18:18:32 -299.222565 0.0003 BFGS: 199 18:18:32 -299.222565 0.0002 BFGS: 200 18:18:32 -299.222564 0.0000 BFGS: 201 18:18:32 -299.222566 0.0000 BFGS: 202 18:18:32 -299.222569 0.0000 BFGS: 203 18:18:32 -299.222563 0.0000 BFGS: 204 18:18:32 -299.222562 0.0000 BFGS: 205 18:18:32 -299.222562 0.0000 BFGS: 206 18:18:32 -299.222567 0.0000 BFGS: 207 18:18:32 -299.222563 0.0000 BFGS: 208 18:18:32 -299.222562 0.0000 BFGS: 209 18:18:32 -299.222562 0.0000 BFGS: 210 18:18:32 -299.222562 0.0000 BFGS: 211 18:18:32 -299.222562 0.0000 BFGS: 212 18:18:32 -299.222562 0.0000 BFGS: 213 18:18:32 -299.222562 0.0000 BFGS: 214 18:18:32 -299.222562 0.0000 BFGS: 215 18:18:32 -299.222562 0.0000 BFGS: 216 18:18:32 -299.222562 0.0000 BFGS: 217 18:18:32 -299.222562 0.0000 BFGS: 218 18:18:32 -299.222562 0.0000 BFGS: 219 18:18:32 -299.222562 0.0000 BFGS: 220 18:18:32 -299.222562 0.0000 BFGS: 221 18:18:32 -299.222562 0.0000 BFGS: 222 18:18:32 -299.222562 0.0000 BFGS: 223 18:18:32 -299.222562 0.0000 BFGS: 224 18:18:32 -299.222562 0.0000 BFGS: 225 18:18:32 -299.222562 0.0000 BFGS: 226 18:18:32 -299.222562 0.0000 BFGS: 227 18:18:32 -299.222562 0.0000 BFGS: 228 18:18:32 -299.222562 0.0000 BFGS: 229 18:18:32 -299.222562 0.0000 Minimization converged after 229 steps. Maximum force component: 5.690266560566255e-09 eV/Angstrom Maximum stress component: 3.938734462624879e-10 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 = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [6.73393756e-01 0.00000000e+00 9.96946308e-35] [3.26606244e-01 5.38123757e-33 0.00000000e+00] [0.00000000e+00 6.73393756e-01 0.00000000e+00] [0.00000000e+00 3.26606244e-01 0.00000000e+00] [8.26606244e-01 5.00000000e-01 0.00000000e+00] [1.73393756e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 8.26606244e-01 0.00000000e+00] [5.00000000e-01 1.73393756e-01 0.00000000e+00] [6.47325237e-01 1.47325237e-01 9.99999988e-01] [3.52674763e-01 8.52674763e-01 9.99999988e-01] [8.52674763e-01 6.47325237e-01 9.99999988e-01] [1.47325237e-01 3.52674763e-01 9.99999988e-01] [3.52674763e-01 1.47325237e-01 1.21895725e-08] [6.47325237e-01 8.52674763e-01 1.21895724e-08] [1.47325237e-01 6.47325237e-01 1.21895724e-08] [8.52674763e-01 3.52674763e-01 1.21895725e-08]] cellpar = Cell([[10.583521160615792, 9.397059242429101e-36, 1.399606095521029e-37], [-6.544421237560888e-36, 10.583521160615783, 2.23676297896536e-17], [-2.6181204792836435e-36, 9.400271221571174e-18, 5.377106502674271]]) forces = [[-3.26129925e-30 -2.47858743e-30 -2.65111819e-31] [-8.34892608e-30 4.63469154e-49 2.65111819e-31] [-2.08723152e-30 -4.63469154e-49 -2.65111819e-31] [-1.29083306e-67 4.63469154e-49 2.65111819e-31] [-8.31631309e-31 -6.52259850e-31 3.97667728e-31] [ 1.30451970e-31 2.60903940e-31 6.62779547e-31] [ 9.13163790e-31 7.82711820e-31 1.65421394e-48] [-5.87033865e-31 7.82711820e-31 -7.95335457e-31] [ 7.79544070e-10 -8.34892608e-30 1.65694887e-31] [-7.79544070e-10 4.17446304e-30 -1.98833864e-31] [-2.08723152e-30 7.79544070e-10 1.64738654e-27] [-4.17446304e-30 -7.79544070e-10 -1.64745281e-27] [-7.79544070e-10 8.34892608e-30 -6.62779547e-32] [ 7.79544070e-10 1.25233891e-29 3.31389774e-32] [ 4.82038510e-46 -7.79544070e-10 -1.64771793e-27] [ 4.17446304e-30 7.79544070e-10 1.64748595e-27] [ 5.69026656e-09 5.69026656e-09 -1.20105285e-09] [-5.69026656e-09 -5.69026656e-09 -1.20105285e-09] [-5.69026656e-09 5.69026656e-09 -1.20105285e-09] [ 5.69026656e-09 -5.69026656e-09 -1.20105285e-09] [-5.69026656e-09 5.69026656e-09 1.20105285e-09] [ 5.69026656e-09 -5.69026656e-09 1.20105285e-09] [ 5.69026656e-09 5.69026656e-09 1.20105285e-09] [-5.69026656e-09 -5.69026656e-09 1.20105285e-09]] stress = [ 1.72625849e-10 1.72625849e-10 3.93873446e-10 -4.27677176e-26 1.73273292e-33 -1.90820703e-49] energy per atom = -12.467606760868543 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tP24_125_efk_m, while relaxed is A2B_tP12_123_efj_l. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.