element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_5_12c_ab5c Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.7426', '1.002605', '0.71075342', '89.8996', '0.71156954', '0.28756338', '0.25617484', '0.73251933', '0.23106435', '0.23531536', '0.56074042', '0.12381794', '0.76451479', '0.43851711', '0.62485211', '0.93875667', '0.23596385', '0.37578981', '0.060525646', '0.76404866', '0.8756396', '0.082452743', '0.65891552', '0.095317351', '0.91822479', '0.34117668', '0.59537201', '0.34205783', '0.58297604', '0.34701327', '0.65845888', '0.41729957', '0.84606861', '0.232347', '0.74379602', '0.98082004', '0.7676371', '0.25583288', '0.47998259', '0.74384278', '0.2681329', '0.73036111', '0.71153792', '0.50047257', '0.75024911', '0.17378943', '0.79913936', '0.85728546', '0.82678334', '0.20134132', '0.35751208', '0.79986798', '0.3255678', '0.60703473', '0.20053519', '0.6739935', '0.10833149'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[2.4382516e-01 2.3251933e-01 7.6893565e-01] [2.6468464e-01 6.0740420e-02 8.7618206e-01] [7.3548521e-01 9.3851711e-01 3.7514789e-01] [5.6124333e-01 7.3596385e-01 6.2421019e-01] [4.3947435e-01 2.6404866e-01 1.2436040e-01] [4.1754726e-01 1.5891552e-01 9.0468265e-01] [5.8177521e-01 8.4117668e-01 4.0462799e-01] [1.5794217e-01 8.2976040e-02 6.5298673e-01] [8.4154112e-01 9.1729957e-01 1.5393139e-01] [2.6765300e-01 2.4379602e-01 1.9179960e-02] [7.3236290e-01 7.5583288e-01 5.2001741e-01] [7.5615722e-01 7.6813290e-01 2.6963889e-01] [0.0000000e+00 7.1156954e-01 0.0000000e+00] [0.0000000e+00 2.8756338e-01 5.0000000e-01] [7.8846208e-01 4.7257000e-04 2.4975089e-01] [3.2621057e-01 2.9913936e-01 1.4271454e-01] [6.7321666e-01 7.0134132e-01 6.4248792e-01] [7.0013202e-01 8.2556780e-01 3.9296527e-01] [2.9946481e-01 1.7399350e-01 8.9166851e-01]] spacegroup = 5 cell = [[13.7426, 0, 0], [0, 13.7784, 0], [0.017115859954477, 0, 9.767585003845]] ========================================= Step Time Energy fmax BFGS: 0 13:54:01 -462.140092 2.656882 BFGS: 1 13:54:01 -464.686951 1.723450 BFGS: 2 13:54:01 -466.090868 0.840106 BFGS: 3 13:54:01 -466.211027 0.901026 BFGS: 4 13:54:01 -466.277011 0.905948 BFGS: 5 13:54:01 -466.415279 0.881037 BFGS: 6 13:54:01 -466.542225 0.869384 BFGS: 7 13:54:01 -466.663018 0.851286 BFGS: 8 13:54:01 -466.777600 0.829436 BFGS: 9 13:54:01 -466.885866 0.805499 BFGS: 10 13:54:01 -466.988138 0.780257 BFGS: 11 13:54:01 -467.084959 0.754223 BFGS: 12 13:54:01 -467.176936 0.727564 BFGS: 13 13:54:02 -467.264614 0.700511 BFGS: 14 13:54:02 -467.348103 0.673193 BFGS: 15 13:54:02 -467.427833 0.645745 BFGS: 16 13:54:02 -467.504160 0.618142 BFGS: 17 13:54:02 -467.577356 0.590469 BFGS: 18 13:54:02 -467.647625 0.562706 BFGS: 19 13:54:02 -467.715114 0.534917 BFGS: 20 13:54:02 -467.779926 0.507095 BFGS: 21 13:54:02 -467.842124 0.479289 BFGS: 22 13:54:02 -467.901743 0.451505 BFGS: 23 13:54:02 -467.958789 0.423783 BFGS: 24 13:54:03 -468.013247 0.396138 BFGS: 25 13:54:03 -468.065085 0.368607 BFGS: 26 13:54:03 -468.114254 0.341213 BFGS: 27 13:54:03 -468.160696 0.313992 BFGS: 28 13:54:03 -468.204344 0.286976 BFGS: 29 13:54:03 -468.245125 0.260207 BFGS: 30 13:54:03 -468.282970 0.233726 BFGS: 31 13:54:03 -468.317810 0.207588 BFGS: 32 13:54:03 -468.349593 0.181855 BFGS: 33 13:54:03 -468.378289 0.159414 BFGS: 34 13:54:03 -468.403908 0.154197 BFGS: 35 13:54:03 -468.426531 0.146899 BFGS: 36 13:54:03 -468.446369 0.137100 BFGS: 37 13:54:03 -468.463883 0.125916 BFGS: 38 13:54:03 -468.480090 0.112524 BFGS: 39 13:54:03 -468.497410 0.136896 BFGS: 40 13:54:04 -468.518246 0.159251 BFGS: 41 13:54:04 -468.548364 0.173543 BFGS: 42 13:54:04 -468.584826 0.167442 BFGS: 43 13:54:04 -468.616648 0.198296 BFGS: 44 13:54:04 -468.650842 0.197122 BFGS: 45 13:54:04 -468.705366 0.227161 BFGS: 46 13:54:04 -468.745816 0.232531 BFGS: 47 13:54:04 -468.778778 0.229729 BFGS: 48 13:54:04 -468.809606 0.224052 BFGS: 49 13:54:04 -468.839549 0.216958 BFGS: 50 13:54:04 -468.869076 0.209058 BFGS: 51 13:54:04 -468.898404 0.207977 BFGS: 52 13:54:04 -468.927645 0.212840 BFGS: 53 13:54:04 -468.956858 0.217228 BFGS: 54 13:54:04 -468.986073 0.221152 BFGS: 55 13:54:04 -469.015306 0.224597 BFGS: 56 13:54:05 -469.044559 0.227561 BFGS: 57 13:54:05 -469.073831 0.230031 BFGS: 58 13:54:05 -469.103114 0.231999 BFGS: 59 13:54:05 -469.132398 0.233450 BFGS: 60 13:54:05 -469.161671 0.234370 BFGS: 61 13:54:05 -469.190920 0.234742 BFGS: 62 13:54:05 -469.220130 0.234545 BFGS: 63 13:54:05 -469.249286 0.233756 BFGS: 64 13:54:05 -469.278372 0.232347 BFGS: 65 13:54:05 -469.307372 0.230284 BFGS: 66 13:54:05 -469.336269 0.227528 BFGS: 67 13:54:06 -469.365049 0.224031 BFGS: 68 13:54:06 -469.393696 0.219734 BFGS: 69 13:54:06 -469.422197 0.215262 BFGS: 70 13:54:06 -469.450540 0.211508 BFGS: 71 13:54:06 -469.478718 0.206910 BFGS: 72 13:54:06 -469.506731 0.201337 BFGS: 73 13:54:06 -469.534589 0.194606 BFGS: 74 13:54:06 -469.562323 0.186451 BFGS: 75 13:54:06 -469.590003 0.176455 BFGS: 76 13:54:06 -469.617781 0.163906 BFGS: 77 13:54:06 -469.646010 0.147363 BFGS: 78 13:54:06 -469.675623 0.122884 BFGS: 79 13:54:06 -469.699868 0.120437 BFGS: 80 13:54:07 -469.716549 0.105655 BFGS: 81 13:54:07 -469.728195 0.085354 BFGS: 82 13:54:07 -469.736491 0.065735 BFGS: 83 13:54:07 -469.742249 0.048472 BFGS: 84 13:54:07 -469.745568 0.038203 BFGS: 85 13:54:07 -469.746757 0.032516 BFGS: 86 13:54:07 -469.747550 0.035778 BFGS: 87 13:54:07 -469.750674 0.038716 BFGS: 88 13:54:07 -469.755384 0.051457 BFGS: 89 13:54:07 -469.763237 0.077657 BFGS: 90 13:54:07 -469.771113 0.090536 BFGS: 91 13:54:07 -469.777949 0.089694 BFGS: 92 13:54:07 -469.785286 0.090388 BFGS: 93 13:54:08 -469.792318 0.077390 BFGS: 94 13:54:08 -469.800288 0.086737 BFGS: 95 13:54:08 -469.805200 0.090555 BFGS: 96 13:54:08 -469.808680 0.080033 BFGS: 97 13:54:08 -469.812618 0.065667 BFGS: 98 13:54:08 -469.817765 0.062465 BFGS: 99 13:54:08 -469.822270 0.049177 BFGS: 100 13:54:08 -469.824159 0.034228 BFGS: 101 13:54:08 -469.824593 0.017912 BFGS: 102 13:54:08 -469.824764 0.016387 BFGS: 103 13:54:08 -469.824919 0.015365 BFGS: 104 13:54:08 -469.825048 0.013863 BFGS: 105 13:54:08 -469.825144 0.015089 BFGS: 106 13:54:09 -469.825238 0.014253 BFGS: 107 13:54:09 -469.825336 0.012261 BFGS: 108 13:54:09 -469.825431 0.013002 BFGS: 109 13:54:09 -469.825511 0.013942 BFGS: 110 13:54:09 -469.825571 0.014520 BFGS: 111 13:54:09 -469.825611 0.014511 BFGS: 112 13:54:09 -469.825638 0.014102 BFGS: 113 13:54:09 -469.825663 0.013557 BFGS: 114 13:54:09 -469.825695 0.012929 BFGS: 115 13:54:09 -469.825738 0.012342 BFGS: 116 13:54:09 -469.825790 0.011979 BFGS: 117 13:54:09 -469.825848 0.011934 BFGS: 118 13:54:09 -469.825919 0.012053 BFGS: 119 13:54:09 -469.826032 0.012644 BFGS: 120 13:54:10 -469.826225 0.018728 BFGS: 121 13:54:10 -469.826524 0.022378 BFGS: 122 13:54:10 -469.826874 0.026573 BFGS: 123 13:54:10 -469.827172 0.027282 BFGS: 124 13:54:10 -469.827412 0.025192 BFGS: 125 13:54:10 -469.827681 0.021892 BFGS: 126 13:54:10 -469.828051 0.028047 BFGS: 127 13:54:10 -469.828475 0.031959 BFGS: 128 13:54:10 -469.828796 0.024936 BFGS: 129 13:54:10 -469.828957 0.014249 BFGS: 130 13:54:10 -469.829039 0.012384 BFGS: 131 13:54:10 -469.829104 0.009848 BFGS: 132 13:54:10 -469.829163 0.007893 BFGS: 133 13:54:10 -469.829206 0.007359 BFGS: 134 13:54:10 -469.829233 0.005083 BFGS: 135 13:54:10 -469.829248 0.004180 BFGS: 136 13:54:10 -469.829259 0.004224 BFGS: 137 13:54:10 -469.829269 0.004148 BFGS: 138 13:54:10 -469.829279 0.003913 BFGS: 139 13:54:10 -469.829289 0.003846 BFGS: 140 13:54:10 -469.829297 0.003411 BFGS: 141 13:54:10 -469.829304 0.003126 BFGS: 142 13:54:10 -469.829310 0.002473 BFGS: 143 13:54:10 -469.829314 0.002047 BFGS: 144 13:54:10 -469.829317 0.001505 BFGS: 145 13:54:11 -469.829319 0.001238 BFGS: 146 13:54:11 -469.829321 0.001662 BFGS: 147 13:54:11 -469.829323 0.002117 BFGS: 148 13:54:11 -469.829327 0.002514 BFGS: 149 13:54:11 -469.829330 0.001970 BFGS: 150 13:54:11 -469.829332 0.001819 BFGS: 151 13:54:11 -469.829335 0.001824 BFGS: 152 13:54:11 -469.829337 0.001941 BFGS: 153 13:54:11 -469.829339 0.001427 BFGS: 154 13:54:11 -469.829341 0.001195 BFGS: 155 13:54:11 -469.829341 0.000954 BFGS: 156 13:54:11 -469.829342 0.000845 BFGS: 157 13:54:11 -469.829343 0.000914 BFGS: 158 13:54:11 -469.829343 0.000732 BFGS: 159 13:54:11 -469.829344 0.000665 BFGS: 160 13:54:11 -469.829344 0.000654 BFGS: 161 13:54:11 -469.829344 0.000648 BFGS: 162 13:54:11 -469.829344 0.000644 BFGS: 163 13:54:11 -469.829344 0.000638 BFGS: 164 13:54:11 -469.829344 0.000714 BFGS: 165 13:54:11 -469.829344 0.001049 BFGS: 166 13:54:11 -469.829345 0.001235 BFGS: 167 13:54:11 -469.829346 0.001337 BFGS: 168 13:54:11 -469.829347 0.001374 BFGS: 169 13:54:11 -469.829348 0.001207 BFGS: 170 13:54:12 -469.829348 0.001006 BFGS: 171 13:54:12 -469.829349 0.001170 BFGS: 172 13:54:12 -469.829350 0.000836 BFGS: 173 13:54:12 -469.829350 0.000485 BFGS: 174 13:54:12 -469.829351 0.000304 BFGS: 175 13:54:12 -469.829351 0.000220 BFGS: 176 13:54:12 -469.829351 0.000181 BFGS: 177 13:54:12 -469.829351 0.000176 BFGS: 178 13:54:12 -469.829351 0.000172 BFGS: 179 13:54:12 -469.829351 0.000144 BFGS: 180 13:54:12 -469.829351 0.000069 BFGS: 181 13:54:12 -469.829351 0.000022 BFGS: 182 13:54:12 -469.829351 0.000011 BFGS: 183 13:54:12 -469.829351 0.000011 BFGS: 184 13:54:12 -469.829351 0.000009 BFGS: 185 13:54:12 -469.829351 0.000010 BFGS: 186 13:54:12 -469.829351 0.000007 BFGS: 187 13:54:12 -469.829351 0.000005 BFGS: 188 13:54:12 -469.829351 0.000004 BFGS: 189 13:54:12 -469.829351 0.000005 BFGS: 190 13:54:12 -469.829351 0.000005 BFGS: 191 13:54:12 -469.829351 0.000004 BFGS: 192 13:54:12 -469.829351 0.000002 BFGS: 193 13:54:12 -469.829351 0.000002 BFGS: 194 13:54:13 -469.829351 0.000001 BFGS: 195 13:54:13 -469.829351 0.000001 BFGS: 196 13:54:13 -469.829351 0.000001 BFGS: 197 13:54:13 -469.829351 0.000001 BFGS: 198 13:54:13 -469.829351 0.000001 BFGS: 199 13:54:13 -469.829351 0.000001 BFGS: 200 13:54:13 -469.829351 0.000001 BFGS: 201 13:54:13 -469.829351 0.000001 BFGS: 202 13:54:13 -469.829351 0.000001 BFGS: 203 13:54:13 -469.829351 0.000001 BFGS: 204 13:54:13 -469.829351 0.000001 BFGS: 205 13:54:13 -469.829351 0.000001 BFGS: 206 13:54:13 -469.829351 0.000001 BFGS: 207 13:54:13 -469.829351 0.000001 BFGS: 208 13:54:13 -469.829351 0.000001 BFGS: 209 13:54:13 -469.829351 0.000001 BFGS: 210 13:54:13 -469.829351 0.000001 BFGS: 211 13:54:13 -469.829351 0.000001 BFGS: 212 13:54:13 -469.829351 0.000001 BFGS: 213 13:54:13 -469.829351 0.000001 BFGS: 214 13:54:13 -469.829351 0.000001 BFGS: 215 13:54:13 -469.829351 0.000001 BFGS: 216 13:54:13 -469.829351 0.000001 BFGS: 217 13:54:13 -469.829351 0.000001 BFGS: 218 13:54:14 -469.829351 0.000001 BFGS: 219 13:54:14 -469.829351 0.000001 BFGS: 220 13:54:14 -469.829351 0.000001 BFGS: 221 13:54:14 -469.829351 0.000001 BFGS: 222 13:54:14 -469.829351 0.000001 BFGS: 223 13:54:14 -469.829351 0.000001 BFGS: 224 13:54:14 -469.829351 0.000001 BFGS: 225 13:54:14 -469.829351 0.000001 BFGS: 226 13:54:14 -469.829351 0.000001 BFGS: 227 13:54:14 -469.829351 0.000001 BFGS: 228 13:54:14 -469.829351 0.000001 BFGS: 229 13:54:14 -469.829351 0.000001 BFGS: 230 13:54:14 -469.829351 0.000001 BFGS: 231 13:54:14 -469.829351 0.000001 BFGS: 232 13:54:14 -469.829351 0.000001 BFGS: 233 13:54:14 -469.829351 0.000001 BFGS: 234 13:54:14 -469.829351 0.000001 BFGS: 235 13:54:14 -469.829351 0.000001 BFGS: 236 13:54:14 -469.829351 0.000001 BFGS: 237 13:54:14 -469.829351 0.000001 BFGS: 238 13:54:14 -469.829351 0.000001 BFGS: 239 13:54:14 -469.829351 0.000001 BFGS: 240 13:54:14 -469.829351 0.000001 BFGS: 241 13:54:14 -469.829351 0.000001 BFGS: 242 13:54:15 -469.829351 0.000001 BFGS: 243 13:54:15 -469.829351 0.000001 BFGS: 244 13:54:15 -469.829351 0.000001 BFGS: 245 13:54:15 -469.829351 0.000001 BFGS: 246 13:54:15 -469.829351 0.000001 BFGS: 247 13:54:15 -469.829351 0.000001 BFGS: 248 13:54:15 -469.829351 0.000001 BFGS: 249 13:54:15 -469.829351 0.000001 BFGS: 250 13:54:15 -469.829351 0.000001 BFGS: 251 13:54:15 -469.829351 0.000001 BFGS: 252 13:54:15 -469.829351 0.000001 BFGS: 253 13:54:15 -469.829351 0.000001 BFGS: 254 13:54:15 -469.829351 0.000001 BFGS: 255 13:54:15 -469.829351 0.000001 BFGS: 256 13:54:15 -469.829351 0.000001 BFGS: 257 13:54:15 -469.829351 0.000001 BFGS: 258 13:54:15 -469.829351 0.000001 BFGS: 259 13:54:15 -469.829351 0.000001 BFGS: 260 13:54:15 -469.829351 0.000001 BFGS: 261 13:54:15 -469.829351 0.000001 BFGS: 262 13:54:15 -469.829351 0.000001 BFGS: 263 13:54:15 -469.829351 0.000001 BFGS: 264 13:54:15 -469.829351 0.000001 BFGS: 265 13:54:15 -469.829351 0.000001 BFGS: 266 13:54:16 -469.829351 0.000001 BFGS: 267 13:54:16 -469.829351 0.000001 BFGS: 268 13:54:16 -469.829351 0.000001 BFGS: 269 13:54:16 -469.829351 0.000001 BFGS: 270 13:54:16 -469.829351 0.000001 BFGS: 271 13:54:16 -469.829351 0.000001 BFGS: 272 13:54:16 -469.829351 0.000001 BFGS: 273 13:54:16 -469.829351 0.000001 BFGS: 274 13:54:16 -469.829351 0.000001 BFGS: 275 13:54:16 -469.829351 0.000001 BFGS: 276 13:54:16 -469.829351 0.000001 BFGS: 277 13:54:16 -469.829351 0.000001 BFGS: 278 13:54:16 -469.829351 0.000001 BFGS: 279 13:54:16 -469.829351 0.000001 BFGS: 280 13:54:16 -469.829351 0.000001 BFGS: 281 13:54:16 -469.829351 0.000001 BFGS: 282 13:54:16 -469.829351 0.000001 BFGS: 283 13:54:16 -469.829351 0.000001 BFGS: 284 13:54:16 -469.829351 0.000001 BFGS: 285 13:54:16 -469.829351 0.000001 BFGS: 286 13:54:17 -469.829351 0.000001 BFGS: 287 13:54:17 -469.829351 0.000001 BFGS: 288 13:54:17 -469.829351 0.000001 BFGS: 289 13:54:17 -469.829351 0.000001 BFGS: 290 13:54:17 -469.829351 0.000001 BFGS: 291 13:54:17 -469.829351 0.000001 BFGS: 292 13:54:17 -469.829351 0.000001 BFGS: 293 13:54:17 -469.829351 0.000001 BFGS: 294 13:54:17 -469.829351 0.000001 BFGS: 295 13:54:17 -469.829351 0.000001 BFGS: 296 13:54:17 -469.829351 0.000001 BFGS: 297 13:54:17 -469.829351 0.000001 BFGS: 298 13:54:17 -469.829351 0.000001 BFGS: 299 13:54:17 -469.829351 0.000001 BFGS: 300 13:54:17 -469.829351 0.000001 BFGS: 301 13:54:17 -469.829351 0.000001 BFGS: 302 13:54:17 -469.829351 0.000001 BFGS: 303 13:54:18 -469.829351 0.000001 BFGS: 304 13:54:18 -469.829351 0.000001 BFGS: 305 13:54:18 -469.829351 0.000001 BFGS: 306 13:54:18 -469.829351 0.000001 BFGS: 307 13:54:18 -469.829351 0.000001 BFGS: 308 13:54:18 -469.829351 0.000001 BFGS: 309 13:54:18 -469.829351 0.000001 BFGS: 310 13:54:18 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0.000000 BFGS: 3687 13:56:57 -469.829351 0.000000 BFGS: 3688 13:56:57 -469.829351 0.000000 BFGS: 3689 13:56:57 -469.829351 0.000000 BFGS: 3690 13:56:57 -469.829351 0.000000 BFGS: 3691 13:56:57 -469.829351 0.000000 BFGS: 3692 13:56:57 -469.829351 0.000000 BFGS: 3693 13:56:57 -469.829351 0.000000 BFGS: 3694 13:56:57 -469.829351 0.000000 BFGS: 3695 13:56:57 -469.829351 0.000000 BFGS: 3696 13:56:58 -469.829351 0.000000 BFGS: 3697 13:56:58 -469.829351 0.000000 BFGS: 3698 13:56:58 -469.829351 0.000000 BFGS: 3699 13:56:58 -469.829351 0.000000 BFGS: 3700 13:56:58 -469.829351 0.000000 BFGS: 3701 13:56:58 -469.829351 0.000000 BFGS: 3702 13:56:58 -469.829351 0.000000 BFGS: 3703 13:56:58 -469.829351 0.000000 BFGS: 3704 13:56:58 -469.829351 0.000000 BFGS: 3705 13:56:58 -469.829351 0.000000 BFGS: 3706 13:56:58 -469.829351 0.000000 BFGS: 3707 13:56:58 -469.829351 0.000000 BFGS: 3708 13:56:58 -469.829351 0.000000 BFGS: 3709 13:56:58 -469.829351 0.000000 BFGS: 3710 13:56:58 -469.829351 0.000000 BFGS: 3711 13:56:58 -469.829351 0.000000 BFGS: 3712 13:56:59 -469.829351 0.000000 BFGS: 3713 13:56:59 -469.829351 0.000000 BFGS: 3714 13:56:59 -469.829351 0.000000 BFGS: 3715 13:56:59 -469.829351 0.000000 BFGS: 3716 13:56:59 -469.829351 0.000000 BFGS: 3717 13:56:59 -469.829351 0.000000 BFGS: 3718 13:56:59 -469.829351 0.000000 BFGS: 3719 13:56:59 -469.829351 0.000000 BFGS: 3720 13:56:59 -469.829351 0.000000 BFGS: 3721 13:56:59 -469.829351 0.000000 BFGS: 3722 13:56:59 -469.829351 0.000000 BFGS: 3723 13:56:59 -469.829351 0.000000 BFGS: 3724 13:56:59 -469.829351 0.000000 BFGS: 3725 13:56:59 -469.829351 0.000000 BFGS: 3726 13:56:59 -469.829351 0.000000 BFGS: 3727 13:56:59 -469.829351 0.000000 BFGS: 3728 13:56:59 -469.829351 0.000000 BFGS: 3729 13:56:59 -469.829351 0.000000 BFGS: 3730 13:56:59 -469.829351 0.000000 BFGS: 3731 13:57:00 -469.829351 0.000000 BFGS: 3732 13:57:00 -469.829351 0.000000 BFGS: 3733 13:57:00 -469.829351 0.000000 BFGS: 3734 13:57:00 -469.829351 0.000000 BFGS: 3735 13:57:00 -469.829351 0.000000 BFGS: 3736 13:57:00 -469.829351 0.000000 BFGS: 3737 13:57:00 -469.829351 0.000000 BFGS: 3738 13:57:00 -469.829351 0.000000 BFGS: 3739 13:57:00 -469.829351 0.000000 BFGS: 3740 13:57:00 -469.829351 0.000000 BFGS: 3741 13:57:00 -469.829351 0.000000 BFGS: 3742 13:57:00 -469.829351 0.000000 BFGS: 3743 13:57:00 -469.829351 0.000000 BFGS: 3744 13:57:00 -469.829351 0.000000 BFGS: 3745 13:57:00 -469.829351 0.000000 BFGS: 3746 13:57:00 -469.829351 0.000000 BFGS: 3747 13:57:00 -469.829351 0.000000 BFGS: 3748 13:57:01 -469.829351 0.000000 BFGS: 3749 13:57:01 -469.829351 0.000000 BFGS: 3750 13:57:01 -469.829351 0.000000 BFGS: 3751 13:57:01 -469.829351 0.000000 BFGS: 3752 13:57:01 -469.829351 0.000000 BFGS: 3753 13:57:01 -469.829351 0.000000 BFGS: 3754 13:57:01 -469.829351 0.000000 BFGS: 3755 13:57:01 -469.829351 0.000000 BFGS: 3756 13:57:01 -469.829351 0.000000 BFGS: 3757 13:57:01 -469.829351 0.000000 BFGS: 3758 13:57:01 -469.829351 0.000000 BFGS: 3759 13:57:01 -469.829351 0.000000 BFGS: 3760 13:57:01 -469.829351 0.000000 BFGS: 3761 13:57:01 -469.829351 0.000000 BFGS: 3762 13:57:01 -469.829351 0.000000 BFGS: 3763 13:57:01 -469.829351 0.000000 BFGS: 3764 13:57:01 -469.829351 0.000000 BFGS: 3765 13:57:01 -469.829351 0.000000 BFGS: 3766 13:57:02 -469.829351 0.000000 BFGS: 3767 13:57:02 -469.829351 0.000000 BFGS: 3768 13:57:02 -469.829351 0.000000 BFGS: 3769 13:57:02 -469.829351 0.000000 BFGS: 3770 13:57:02 -469.829351 0.000000 BFGS: 3771 13:57:02 -469.829351 0.000000 BFGS: 3772 13:57:02 -469.829351 0.000000 BFGS: 3773 13:57:02 -469.829351 0.000000 BFGS: 3774 13:57:02 -469.829351 0.000000 BFGS: 3775 13:57:02 -469.829351 0.000000 BFGS: 3776 13:57:02 -469.829351 0.000000 BFGS: 3777 13:57:02 -469.829351 0.000000 BFGS: 3778 13:57:02 -469.829351 0.000000 BFGS: 3779 13:57:02 -469.829351 0.000000 BFGS: 3780 13:57:02 -469.829351 0.000000 BFGS: 3781 13:57:02 -469.829351 0.000000 BFGS: 3782 13:57:02 -469.829351 0.000000 BFGS: 3783 13:57:02 -469.829351 0.000000 BFGS: 3784 13:57:03 -469.829351 0.000000 BFGS: 3785 13:57:03 -469.829351 0.000000 BFGS: 3786 13:57:03 -469.829351 0.000000 BFGS: 3787 13:57:03 -469.829351 0.000000 BFGS: 3788 13:57:03 -469.829351 0.000000 BFGS: 3789 13:57:03 -469.829351 0.000000 BFGS: 3790 13:57:03 -469.829351 0.000000 BFGS: 3791 13:57:03 -469.829351 0.000000 BFGS: 3792 13:57:03 -469.829351 0.000000 BFGS: 3793 13:57:03 -469.829351 0.000000 BFGS: 3794 13:57:03 -469.829351 0.000000 BFGS: 3795 13:57:03 -469.829351 0.000000 BFGS: 3796 13:57:03 -469.829351 0.000000 BFGS: 3797 13:57:03 -469.829351 0.000000 BFGS: 3798 13:57:03 -469.829351 0.000000 BFGS: 3799 13:57:03 -469.829351 0.000000 BFGS: 3800 13:57:03 -469.829351 0.000000 BFGS: 3801 13:57:03 -469.829351 0.000000 BFGS: 3802 13:57:03 -469.829351 0.000000 BFGS: 3803 13:57:04 -469.829351 0.000000 BFGS: 3804 13:57:04 -469.829351 0.000000 BFGS: 3805 13:57:04 -469.829351 0.000000 BFGS: 3806 13:57:04 -469.829351 0.000000 BFGS: 3807 13:57:04 -469.829351 0.000000 BFGS: 3808 13:57:04 -469.829351 0.000000 BFGS: 3809 13:57:04 -469.829351 0.000000 BFGS: 3810 13:57:04 -469.829351 0.000000 BFGS: 3811 13:57:04 -469.829351 0.000000 BFGS: 3812 13:57:04 -469.829351 0.000000 BFGS: 3813 13:57:04 -469.829351 0.000000 BFGS: 3814 13:57:04 -469.829351 0.000000 BFGS: 3815 13:57:04 -469.829351 0.000000 BFGS: 3816 13:57:04 -469.829351 0.000000 BFGS: 3817 13:57:04 -469.829351 0.000000 BFGS: 3818 13:57:04 -469.829351 0.000000 BFGS: 3819 13:57:04 -469.829351 0.000000 BFGS: 3820 13:57:05 -469.829351 0.000000 BFGS: 3821 13:57:05 -469.829351 0.000000 BFGS: 3822 13:57:05 -469.829351 0.000000 BFGS: 3823 13:57:05 -469.829351 0.000000 BFGS: 3824 13:57:05 -469.829351 0.000000 BFGS: 3825 13:57:05 -469.829351 0.000000 Minimization converged after 3825 steps. Maximum force component: 9.114084916825384e-10 eV/Angstrom Maximum stress component: 2.8151274536375683e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.25431227e-01 7.50000000e-01] [7.50000000e-01 2.25431227e-01 2.50000000e-01] [7.50000000e-01 7.25431227e-01 7.50000000e-01] [2.50000000e-01 7.25431227e-01 2.50000000e-01] [3.00215614e-01 7.47843859e-02 8.50431227e-01] [6.99784386e-01 7.47843859e-02 1.49568773e-01] [8.00215614e-01 5.74784386e-01 8.50431227e-01] [1.99784386e-01 5.74784386e-01 1.49568773e-01] [6.99784386e-01 9.25215613e-01 3.50431227e-01] [3.00215614e-01 9.25215613e-01 6.49568773e-01] [1.99784386e-01 4.25215613e-01 3.50431227e-01] [8.00215614e-01 4.25215613e-01 6.49568773e-01] [5.74784386e-01 6.99784386e-01 6.00431227e-01] [4.25215614e-01 6.99784386e-01 3.99568773e-01] [7.47843863e-02 1.99784386e-01 6.00431227e-01] [9.25215614e-01 1.99784386e-01 3.99568773e-01] [4.25215614e-01 3.00215613e-01 1.00431227e-01] [5.74784386e-01 3.00215613e-01 8.99568773e-01] [9.25215614e-01 8.00215613e-01 1.00431227e-01] [7.47843864e-02 8.00215613e-01 8.99568773e-01] [4.25215614e-01 1.99784386e-01 8.99568773e-01] [5.74784386e-01 1.99784386e-01 1.00431227e-01] [9.25215614e-01 6.99784386e-01 8.99568773e-01] [7.47843863e-02 6.99784386e-01 1.00431227e-01] [5.74784386e-01 8.00215613e-01 3.99568773e-01] [4.25215614e-01 8.00215613e-01 6.00431227e-01] [7.47843864e-02 3.00215613e-01 3.99568773e-01] [9.25215614e-01 3.00215613e-01 6.00431227e-01] [1.99784386e-01 7.47843859e-02 6.49568773e-01] [8.00215614e-01 7.47843859e-02 3.50431227e-01] [6.99784386e-01 5.74784386e-01 6.49568773e-01] [3.00215614e-01 5.74784386e-01 3.50431227e-01] [8.00215614e-01 9.25215613e-01 1.49568773e-01] [1.99784386e-01 9.25215613e-01 8.50431227e-01] [3.00215614e-01 4.25215613e-01 1.49568773e-01] [6.99784386e-01 4.25215613e-01 8.50431227e-01] [2.74568773e-01 2.50000000e-01 1.00000000e+00] [7.25431227e-01 2.50000000e-01 2.23647323e-10] [7.74568773e-01 7.50000000e-01 1.00000000e+00] [2.25431227e-01 7.50000000e-01 2.23650209e-10] [7.25431227e-01 7.50000000e-01 5.00000000e-01] [2.74568773e-01 7.50000000e-01 5.00000000e-01] [2.25431227e-01 2.50000000e-01 5.00000000e-01] [7.74568773e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.74568772e-01 2.50000000e-01] [2.50000000e-01 7.74568772e-01 7.50000000e-01] [2.50000000e-01 2.74568772e-01 2.50000000e-01] [7.50000000e-01 2.74568772e-01 7.50000000e-01] [0.00000000e+00 7.49999999e-01 9.09312199e-17] [5.00000000e-01 2.49999999e-01 8.95470990e-17] [8.70944198e-18 2.49999999e-01 5.00000000e-01] [5.00000000e-01 7.49999999e-01 5.00000000e-01] [7.50000000e-01 1.00000000e+00 2.50000000e-01] [2.50000000e-01 1.00000000e+00 7.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [3.12500000e-01 3.12499999e-01 1.25000000e-01] [6.87500000e-01 3.12499999e-01 8.75000000e-01] [8.12500000e-01 8.12499999e-01 1.25000000e-01] [1.87500000e-01 8.12499999e-01 8.75000000e-01] [6.87500000e-01 6.87500000e-01 6.25000000e-01] [3.12500000e-01 6.87500000e-01 3.75000000e-01] [1.87500000e-01 1.87500000e-01 6.25000000e-01] [8.12500000e-01 1.87500000e-01 3.75000000e-01] [6.87500000e-01 8.12499999e-01 3.75000000e-01] [3.12500000e-01 8.12499999e-01 6.25000000e-01] [1.87500000e-01 3.12499999e-01 3.75000000e-01] [8.12500000e-01 3.12499999e-01 6.25000000e-01] [3.12500000e-01 1.87500000e-01 8.75000000e-01] [6.87500000e-01 1.87500000e-01 1.25000000e-01] [8.12500000e-01 6.87500000e-01 8.75000000e-01] [1.87500000e-01 6.87500000e-01 1.25000000e-01]] cellpar = Cell([[14.342011981278867, 1.7756840566648112e-21, -0.012663106749932417], [-4.3323941696286894e-20, 14.342017539126273, -1.444667459940934e-16], [0.008954198684320272, -1.0418614768881261e-16, 10.14133391651448]]) forces = [[ 1.35867948e-10 -4.73278117e-10 -2.20028548e-10] [-1.35867948e-10 -4.73278117e-10 2.20028548e-10] [ 1.35867948e-10 -4.73278117e-10 -2.20028548e-10] [-1.35867948e-10 -4.73278117e-10 2.20028548e-10] [-1.75974610e-10 -4.69504772e-10 6.73784842e-10] [ 1.75974610e-10 -4.69504772e-10 -6.73784842e-10] [-1.75974610e-10 -4.69504772e-10 6.73784842e-10] [ 1.75974610e-10 -4.69504772e-10 -6.73784842e-10] [-9.09605030e-11 2.12017057e-10 -9.40744253e-11] [ 9.09605030e-11 2.12017057e-10 9.40744253e-11] [-9.09605030e-11 2.12017057e-10 -9.40744253e-11] [ 9.09605030e-11 2.12017057e-10 9.40744253e-11] [ 5.04588000e-10 7.70336961e-10 -2.78465126e-10] [-5.04588000e-10 7.70336961e-10 2.78465126e-10] [ 5.04588000e-10 7.70336961e-10 -2.78465126e-10] [-5.04588000e-10 7.70336961e-10 2.78465126e-10] [-3.42011882e-10 3.84833804e-10 -4.81249469e-10] [ 3.42011882e-10 3.84833804e-10 4.81249469e-10] [-3.42011882e-10 3.84833804e-10 -4.81249469e-10] [ 3.42011882e-10 3.84833804e-10 4.81249469e-10] [-1.61378196e-10 6.07443776e-10 9.71481680e-11] [ 1.61378196e-10 6.07443776e-10 -9.71481680e-11] [-1.61378196e-10 6.07443776e-10 9.71481680e-11] [ 1.61378196e-10 6.07443776e-10 -9.71481680e-11] [ 1.54903691e-10 -5.63633168e-11 -2.52055802e-10] [-1.54903691e-10 -5.63633168e-11 2.52055802e-10] [ 1.54903691e-10 -5.63633168e-11 -2.52055802e-10] [-1.54903691e-10 -5.63633168e-11 2.52055802e-10] [ 2.37477567e-10 -1.64487173e-10 -5.03918827e-10] [-2.37477567e-10 -1.64487173e-10 5.03918827e-10] [ 2.37477567e-10 -1.64487173e-10 -5.03918827e-10] [-2.37477567e-10 -1.64487173e-10 5.03918827e-10] [ 4.54197624e-10 -4.09447152e-10 1.10745330e-10] [-4.54197624e-10 -4.09447152e-10 -1.10745330e-10] [ 4.54197624e-10 -4.09447152e-10 1.10745330e-10] [-4.54197624e-10 -4.09447152e-10 -1.10745330e-10] [ 5.33501548e-10 -3.93610838e-10 -1.62926977e-10] [-5.33501548e-10 -3.93610838e-10 1.62926977e-10] [ 5.33501548e-10 -3.93610838e-10 -1.62926977e-10] [-5.33501548e-10 -3.93610838e-10 1.62926977e-10] [ 2.25504669e-11 4.14098165e-10 3.27653943e-10] [-2.25504669e-11 4.14098165e-10 -3.27653943e-10] [ 2.25504669e-11 4.14098165e-10 3.27653943e-10] [-2.25504669e-11 4.14098165e-10 -3.27653943e-10] [-6.38991431e-10 -3.31296751e-10 -1.82491725e-10] [ 6.38991431e-10 -3.31296751e-10 1.82491725e-10] [-6.38991431e-10 -3.31296751e-10 -1.82491725e-10] [ 6.38991431e-10 -3.31296751e-10 1.82491725e-10] [-2.75315577e-30 9.11408492e-10 -9.18059253e-27] [-2.75315577e-30 9.11408492e-10 -9.18059253e-27] [-1.55489369e-30 5.14734158e-10 -5.18490293e-27] [-1.55489369e-30 5.14734158e-10 -5.18490293e-27] [ 2.20199579e-10 -6.45903690e-11 -1.49126458e-10] [-2.20199579e-10 -6.45903690e-11 1.49126458e-10] [ 2.20199579e-10 -6.45903690e-11 -1.49126458e-10] [-2.20199579e-10 -6.45903690e-11 1.49126458e-10] [-5.32666699e-10 -2.32697260e-10 4.24164473e-10] [ 5.32666699e-10 -2.32697260e-10 -4.24164473e-10] [-5.32666699e-10 -2.32697260e-10 4.24164473e-10] [ 5.32666699e-10 -2.32697260e-10 -4.24164473e-10] [ 4.33283456e-10 -3.46778829e-10 -2.98558658e-10] [-4.33283456e-10 -3.46778829e-10 2.98558658e-10] [ 4.33283456e-10 -3.46778829e-10 -2.98558658e-10] [-4.33283456e-10 -3.46778829e-10 2.98558658e-10] [ 8.00437772e-11 2.12535337e-10 3.30628279e-10] [-8.00437772e-11 2.12535337e-10 -3.30628279e-10] [ 8.00437772e-11 2.12535337e-10 3.30628279e-10] [-8.00437772e-11 2.12535337e-10 -3.30628279e-10] [ 2.72711298e-11 -3.72281518e-10 7.43011069e-11] [-2.72711298e-11 -3.72281518e-10 -7.43011069e-11] [ 2.72711298e-11 -3.72281518e-10 7.43011069e-11] [-2.72711298e-11 -3.72281518e-10 -7.43011069e-11]] stress = [ 2.22126955e-10 -2.18465265e-10 3.39486335e-12 8.50087229e-31 2.81512745e-10 1.33036492e-30] energy per atom = -6.525407649213994 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC72_5_12c_ab5c, while relaxed is A2B_cI36_214_h_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.