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: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_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 10:53:55 -958.748344 2.032722 BFGS: 1 10:53:55 -960.223062 1.305340 BFGS: 2 10:53:55 -961.031856 0.559760 BFGS: 3 10:53:55 -961.062673 0.527344 BFGS: 4 10:53:55 -961.130529 0.481578 BFGS: 5 10:53:55 -961.194767 0.462996 BFGS: 6 10:53:55 -961.245309 0.458171 BFGS: 7 10:53:55 -961.290107 0.455217 BFGS: 8 10:53:55 -961.333142 0.443053 BFGS: 9 10:53:55 -961.377011 0.423018 BFGS: 10 10:53:55 -961.422170 0.397010 BFGS: 11 10:53:55 -961.467185 0.367016 BFGS: 12 10:53:55 -961.512020 0.334104 BFGS: 13 10:53:56 -961.553238 0.299111 BFGS: 14 10:53:56 -961.594022 0.271760 BFGS: 15 10:53:56 -961.630815 0.251254 BFGS: 16 10:53:56 -961.661999 0.223037 BFGS: 17 10:53:56 -961.689663 0.187809 BFGS: 18 10:53:56 -961.708429 0.145706 BFGS: 19 10:53:56 -961.721864 0.098840 BFGS: 20 10:53:56 -961.730597 0.082737 BFGS: 21 10:53:56 -961.735251 0.079000 BFGS: 22 10:53:56 -961.751872 0.151109 BFGS: 23 10:53:56 -961.767371 0.183016 BFGS: 24 10:53:56 -961.784820 0.167992 BFGS: 25 10:53:56 -961.796637 0.115587 BFGS: 26 10:53:56 -961.808610 0.108797 BFGS: 27 10:53:56 -961.814866 0.100136 BFGS: 28 10:53:56 -961.824549 0.115936 BFGS: 29 10:53:56 -961.837209 0.136490 BFGS: 30 10:53:56 -961.852249 0.150490 BFGS: 31 10:53:56 -961.870777 0.166558 BFGS: 32 10:53:56 -961.891869 0.186455 BFGS: 33 10:53:56 -961.915514 0.204329 BFGS: 34 10:53:56 -961.941645 0.219984 BFGS: 35 10:53:56 -961.969617 0.233231 BFGS: 36 10:53:56 -961.998948 0.243851 BFGS: 37 10:53:56 -962.030527 0.251538 BFGS: 38 10:53:56 -962.059824 0.255909 BFGS: 39 10:53:56 -962.089925 0.256253 BFGS: 40 10:53:56 -962.122333 0.251364 BFGS: 41 10:53:56 -962.155920 0.238924 BFGS: 42 10:53:56 -962.190731 0.213596 BFGS: 43 10:53:56 -962.222971 0.195335 BFGS: 44 10:53:56 -962.247966 0.156369 BFGS: 45 10:53:56 -962.269104 0.119686 BFGS: 46 10:53:56 -962.287002 0.078694 BFGS: 47 10:53:56 -962.297888 0.057292 BFGS: 48 10:53:56 -962.302517 0.067370 BFGS: 49 10:53:56 -962.303553 0.077366 BFGS: 50 10:53:56 -962.303703 0.083933 BFGS: 51 10:53:56 -962.304717 0.089226 BFGS: 52 10:53:56 -962.305994 0.088667 BFGS: 53 10:53:56 -962.306994 0.083895 BFGS: 54 10:53:57 -962.307708 0.076333 BFGS: 55 10:53:57 -962.308421 0.070774 BFGS: 56 10:53:57 -962.309782 0.062996 BFGS: 57 10:53:57 -962.312543 0.058085 BFGS: 58 10:53:57 -962.315051 0.068742 BFGS: 59 10:53:57 -962.318607 0.077748 BFGS: 60 10:53:57 -962.322449 0.083586 BFGS: 61 10:53:57 -962.326363 0.086049 BFGS: 62 10:53:57 -962.330553 0.086491 BFGS: 63 10:53:57 -962.334585 0.085268 BFGS: 64 10:53:57 -962.338546 0.085420 BFGS: 65 10:53:57 -962.342365 0.087801 BFGS: 66 10:53:57 -962.346213 0.089067 BFGS: 67 10:53:57 -962.349491 0.089428 BFGS: 68 10:53:57 -962.353459 0.089046 BFGS: 69 10:53:57 -962.359455 0.088026 BFGS: 70 10:53:57 -962.366927 0.086597 BFGS: 71 10:53:57 -962.369949 0.084872 BFGS: 72 10:53:57 -962.373268 0.082550 BFGS: 73 10:53:58 -962.376516 0.080010 BFGS: 74 10:53:58 -962.379324 0.077138 BFGS: 75 10:53:58 -962.382832 0.074026 BFGS: 76 10:53:58 -962.386694 0.070682 BFGS: 77 10:53:58 -962.390423 0.067324 BFGS: 78 10:53:58 -962.394356 0.066355 BFGS: 79 10:53:58 -962.396736 0.064998 BFGS: 80 10:53:58 -962.399401 0.063263 BFGS: 81 10:53:58 -962.401937 0.061344 BFGS: 82 10:53:58 -962.404341 0.059082 BFGS: 83 10:53:58 -962.406625 0.056657 BFGS: 84 10:53:58 -962.408122 0.053930 BFGS: 85 10:53:58 -962.410182 0.051056 BFGS: 86 10:53:59 -962.412117 0.048022 BFGS: 87 10:53:59 -962.414310 0.044724 BFGS: 88 10:53:59 -962.416044 0.041452 BFGS: 89 10:53:59 -962.418347 0.038564 BFGS: 90 10:53:59 -962.420137 0.036066 BFGS: 91 10:53:59 -962.421452 0.033194 BFGS: 92 10:53:59 -962.422241 0.030511 BFGS: 93 10:53:59 -962.423331 0.027202 BFGS: 94 10:54:00 -962.423528 0.027085 BFGS: 95 10:54:00 -962.424360 0.026790 BFGS: 96 10:54:00 -962.424654 0.028011 BFGS: 97 10:54:00 -962.425304 0.027833 BFGS: 98 10:54:00 -962.426002 0.027894 BFGS: 99 10:54:00 -962.428244 0.031989 BFGS: 100 10:54:00 -962.429531 0.029109 BFGS: 101 10:54:00 -962.430948 0.030141 BFGS: 102 10:54:00 -962.431853 0.027245 BFGS: 103 10:54:00 -962.431433 0.027239 BFGS: 104 10:54:00 -962.431561 0.026589 BFGS: 105 10:54:00 -962.431789 0.026920 BFGS: 106 10:54:00 -962.432299 0.027106 BFGS: 107 10:54:00 -962.434780 0.028510 BFGS: 108 10:54:00 -962.436028 0.029367 BFGS: 109 10:54:00 -962.438272 0.030036 BFGS: 110 10:54:00 -962.438871 0.030544 BFGS: 111 10:54:00 -962.439619 0.030983 BFGS: 112 10:54:00 -962.441600 0.031489 BFGS: 113 10:54:01 -962.445311 0.032812 BFGS: 114 10:54:01 -962.447265 0.034095 BFGS: 115 10:54:01 -962.447573 0.035284 BFGS: 116 10:54:01 -962.448261 0.036413 BFGS: 117 10:54:01 -962.448965 0.037484 BFGS: 118 10:54:01 -962.449446 0.038511 BFGS: 119 10:54:01 -962.449945 0.039493 BFGS: 120 10:54:01 -962.451246 0.040448 BFGS: 121 10:54:01 -962.452176 0.041389 BFGS: 122 10:54:01 -962.453219 0.042297 BFGS: 123 10:54:01 -962.454313 0.043186 BFGS: 124 10:54:01 -962.455753 0.044040 BFGS: 125 10:54:01 -962.457287 0.044901 BFGS: 126 10:54:01 -962.458949 0.045750 BFGS: 127 10:54:01 -962.460282 0.046583 BFGS: 128 10:54:01 -962.461934 0.047397 BFGS: 129 10:54:01 -962.463322 0.048203 BFGS: 130 10:54:01 -962.465360 0.048992 BFGS: 131 10:54:01 -962.467471 0.049775 BFGS: 132 10:54:01 -962.468835 0.050554 BFGS: 133 10:54:02 -962.470544 0.052082 BFGS: 134 10:54:02 -962.471937 0.053790 BFGS: 135 10:54:02 -962.474011 0.055513 BFGS: 136 10:54:02 -962.475708 0.057373 BFGS: 137 10:54:02 -962.477421 0.059297 BFGS: 138 10:54:02 -962.479510 0.061269 BFGS: 139 10:54:02 -962.481604 0.063217 BFGS: 140 10:54:02 -962.482956 0.065229 BFGS: 141 10:54:02 -962.484696 0.067339 BFGS: 142 10:54:02 -962.487496 0.069497 BFGS: 143 10:54:02 -962.488857 0.071646 BFGS: 144 10:54:02 -962.490226 0.073820 BFGS: 145 10:54:02 -962.491578 0.076026 BFGS: 146 10:54:02 -962.492886 0.078264 BFGS: 147 10:54:02 -962.496255 0.080537 BFGS: 148 10:54:02 -962.497608 0.082838 BFGS: 149 10:54:03 -962.498949 0.085200 BFGS: 150 10:54:03 -962.500282 0.087579 BFGS: 151 10:54:03 -962.502036 0.089996 BFGS: 152 10:54:03 -962.503385 0.092428 BFGS: 153 10:54:03 -962.505105 0.094911 BFGS: 154 10:54:03 -962.506523 0.097408 BFGS: 155 10:54:03 -962.508942 0.099946 BFGS: 156 10:54:03 -962.511303 0.102541 BFGS: 157 10:54:03 -962.512589 0.105081 BFGS: 158 10:54:03 -962.513874 0.107710 BFGS: 159 10:54:03 -962.515170 0.110358 BFGS: 160 10:54:03 -962.516466 0.113040 BFGS: 161 10:54:03 -962.517745 0.115756 BFGS: 162 10:54:03 -962.519049 0.118505 BFGS: 163 10:54:03 -962.520414 0.121282 BFGS: 164 10:54:03 -962.522034 0.124088 BFGS: 165 10:54:03 -962.524751 0.126931 BFGS: 166 10:54:03 -962.525970 0.129772 BFGS: 167 10:54:04 -962.527263 0.132657 BFGS: 168 10:54:04 -962.528606 0.135558 BFGS: 169 10:54:04 -962.529836 0.138472 BFGS: 170 10:54:04 -962.531118 0.141414 BFGS: 171 10:54:04 -962.532407 0.144368 BFGS: 172 10:54:04 -962.535070 0.147346 BFGS: 173 10:54:04 -962.539066 0.150314 BFGS: 174 10:54:04 -962.540452 0.153354 BFGS: 175 10:54:04 -962.541729 0.156381 BFGS: 176 10:54:04 -962.542999 0.159418 BFGS: 177 10:54:04 -962.545611 0.162465 BFGS: 178 10:54:04 -962.546903 0.165500 BFGS: 179 10:54:04 -962.548267 0.168572 BFGS: 180 10:54:04 -962.550897 0.171636 BFGS: 181 10:54:04 -962.553516 0.174683 BFGS: 182 10:54:04 -962.556185 0.177777 BFGS: 183 10:54:04 -962.561474 0.180847 BFGS: 184 10:54:04 -962.563199 0.183910 BFGS: 185 10:54:04 -962.568282 0.187041 BFGS: 186 10:54:04 -962.569551 0.190084 BFGS: 187 10:54:04 -962.570728 0.193185 BFGS: 188 10:54:04 -962.571982 0.196247 BFGS: 189 10:54:04 -962.573626 0.199280 BFGS: 190 10:54:04 -962.574904 0.202305 BFGS: 191 10:54:05 -962.576550 0.205325 BFGS: 192 10:54:05 -962.579550 0.208342 BFGS: 193 10:54:05 -962.580943 0.211329 BFGS: 194 10:54:05 -962.582641 0.214354 BFGS: 195 10:54:05 -962.584757 0.217313 BFGS: 196 10:54:05 -962.586069 0.220335 BFGS: 197 10:54:05 -962.591226 0.223296 BFGS: 198 10:54:05 -962.594341 0.226153 BFGS: 199 10:54:05 -962.596911 0.229142 BFGS: 200 10:54:05 -962.598396 0.232039 BFGS: 201 10:54:05 -962.599823 0.234944 BFGS: 202 10:54:05 -962.601208 0.237814 BFGS: 203 10:54:05 -962.604785 0.240648 BFGS: 204 10:54:05 -962.608057 0.244193 BFGS: 205 10:54:05 -962.611766 0.247810 BFGS: 206 10:54:05 -962.616486 0.251602 BFGS: 207 10:54:05 -962.620222 0.255201 BFGS: 208 10:54:05 -962.621817 0.259053 BFGS: 209 10:54:05 -962.623648 0.262474 BFGS: 210 10:54:05 -962.627470 0.266218 BFGS: 211 10:54:05 -962.631305 0.269650 BFGS: 212 10:54:06 -962.634432 0.273431 BFGS: 213 10:54:06 -962.636618 0.276795 BFGS: 214 10:54:06 -962.640281 0.280475 BFGS: 215 10:54:06 -962.642243 0.283869 BFGS: 216 10:54:06 -962.645565 0.287483 BFGS: 217 10:54:06 -962.649316 0.290816 BFGS: 218 10:54:06 -962.652144 0.294399 BFGS: 219 10:54:06 -962.654697 0.297738 BFGS: 220 10:54:06 -962.657193 0.301279 BFGS: 221 10:54:06 -962.659478 0.304588 BFGS: 222 10:54:07 -962.664894 0.308005 BFGS: 223 10:54:07 -962.667197 0.311343 BFGS: 224 10:54:07 -962.669608 0.314636 BFGS: 225 10:54:07 -962.672520 0.317957 BFGS: 226 10:54:07 -962.675506 0.321209 BFGS: 227 10:54:07 -962.679255 0.324483 BFGS: 228 10:54:07 -962.681892 0.327763 BFGS: 229 10:54:07 -962.684990 0.330920 BFGS: 230 10:54:07 -962.687821 0.334151 BFGS: 231 10:54:07 -962.691475 0.337237 BFGS: 232 10:54:08 -962.694486 0.340426 BFGS: 233 10:54:08 -962.697894 0.343452 BFGS: 234 10:54:08 -962.701360 0.346589 BFGS: 235 10:54:08 -962.704515 0.349609 BFGS: 236 10:54:08 -962.708049 0.352655 BFGS: 237 10:54:08 -962.711396 0.355618 BFGS: 238 10:54:08 -962.716047 0.358612 BFGS: 239 10:54:09 -962.720517 0.361560 BFGS: 240 10:54:09 -962.724365 0.364539 BFGS: 241 10:54:09 -962.728949 0.367444 BFGS: 242 10:54:09 -962.732937 0.370347 BFGS: 243 10:54:09 -962.737443 0.373199 BFGS: 244 10:54:09 -962.741226 0.376085 BFGS: 245 10:54:10 -962.745415 0.378863 BFGS: 246 10:54:10 -962.750046 0.381691 BFGS: 247 10:54:10 -962.755207 0.384548 BFGS: 248 10:54:10 -962.761623 0.387242 BFGS: 249 10:54:10 -962.765900 0.390366 BFGS: 250 10:54:10 -962.770416 0.392723 BFGS: 251 10:54:10 -962.774633 0.395833 BFGS: 252 10:54:10 -962.778937 0.398096 BFGS: 253 10:54:10 -962.783290 0.401198 BFGS: 254 10:54:10 -962.789318 0.403382 BFGS: 255 10:54:10 -962.794254 0.406451 BFGS: 256 10:54:11 -962.798876 0.408713 BFGS: 257 10:54:11 -962.803553 0.411649 BFGS: 258 10:54:11 -962.808466 0.413884 BFGS: 259 10:54:11 -962.813386 0.416742 BFGS: 260 10:54:11 -962.818773 0.418971 BFGS: 261 10:54:11 -962.827895 0.421806 BFGS: 262 10:54:11 -962.832893 0.424274 BFGS: 263 10:54:11 -962.838744 0.426803 BFGS: 264 10:54:11 -962.843971 0.429296 BFGS: 265 10:54:11 -962.851433 0.431682 BFGS: 266 10:54:11 -962.857028 0.434321 BFGS: 267 10:54:11 -962.865296 0.436571 BFGS: 268 10:54:11 -962.872041 0.439301 BFGS: 269 10:54:11 -962.877581 0.441462 BFGS: 270 10:54:11 -962.883295 0.444102 BFGS: 271 10:54:11 -962.889864 0.446216 BFGS: 272 10:54:11 -962.896914 0.448855 BFGS: 273 10:54:11 -962.902879 0.450923 BFGS: 274 10:54:11 -962.908838 0.453511 BFGS: 275 10:54:11 -962.915226 0.455466 BFGS: 276 10:54:11 -962.922239 0.458086 BFGS: 277 10:54:11 -962.929145 0.460017 BFGS: 278 10:54:11 -962.935367 0.462697 BFGS: 279 10:54:11 -962.943053 0.464464 BFGS: 280 10:54:12 -962.949838 0.467171 BFGS: 281 10:54:12 -962.956734 0.468908 BFGS: 282 10:54:12 -962.964244 0.471522 BFGS: 283 10:54:12 -962.971669 0.473365 BFGS: 284 10:54:12 -962.979019 0.475930 BFGS: 285 10:54:12 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0.000000 BFGS: 9892 10:58:44 -975.719375 0.000000 BFGS: 9893 10:58:44 -975.719374 0.000000 BFGS: 9894 10:58:44 -975.719372 0.000000 BFGS: 9895 10:58:44 -975.719374 0.000000 BFGS: 9896 10:58:44 -975.719374 0.000000 BFGS: 9897 10:58:44 -975.719376 0.000000 BFGS: 9898 10:58:44 -975.719372 0.000000 BFGS: 9899 10:58:44 -975.719377 0.000000 BFGS: 9900 10:58:44 -975.719372 0.000000 BFGS: 9901 10:58:44 -975.719375 0.000000 BFGS: 9902 10:58:44 -975.719375 0.000000 BFGS: 9903 10:58:44 -975.719372 0.000000 BFGS: 9904 10:58:44 -975.719375 0.000000 BFGS: 9905 10:58:44 -975.719375 0.000000 BFGS: 9906 10:58:44 -975.719375 0.000000 BFGS: 9907 10:58:44 -975.719373 0.000000 BFGS: 9908 10:58:44 -975.719377 0.000000 BFGS: 9909 10:58:44 -975.719373 0.000000 BFGS: 9910 10:58:44 -975.719376 0.000000 BFGS: 9911 10:58:44 -975.719369 0.000000 BFGS: 9912 10:58:44 -975.719376 0.000000 BFGS: 9913 10:58:44 -975.719375 0.000000 BFGS: 9914 10:58:44 -975.719374 0.000000 BFGS: 9915 10:58:44 -975.719376 0.000000 BFGS: 9916 10:58:44 -975.719375 0.000000 BFGS: 9917 10:58:44 -975.719372 0.000000 BFGS: 9918 10:58:44 -975.719378 0.000000 BFGS: 9919 10:58:44 -975.719368 0.000000 BFGS: 9920 10:58:44 -975.719377 0.000000 BFGS: 9921 10:58:44 -975.719375 0.000000 BFGS: 9922 10:58:44 -975.719374 0.000000 BFGS: 9923 10:58:44 -975.719375 0.000000 BFGS: 9924 10:58:44 -975.719374 0.000000 BFGS: 9925 10:58:45 -975.719373 0.000000 BFGS: 9926 10:58:45 -975.719376 0.000000 BFGS: 9927 10:58:45 -975.719372 0.000000 BFGS: 9928 10:58:45 -975.719373 0.000000 BFGS: 9929 10:58:45 -975.719373 0.000000 BFGS: 9930 10:58:45 -975.719377 0.000000 BFGS: 9931 10:58:45 -975.719375 0.000000 BFGS: 9932 10:58:45 -975.719376 0.000000 BFGS: 9933 10:58:45 -975.719371 0.000000 BFGS: 9934 10:58:45 -975.719376 0.000000 BFGS: 9935 10:58:45 -975.719373 0.000000 BFGS: 9936 10:58:45 -975.719375 0.000000 BFGS: 9937 10:58:45 -975.719372 0.000000 BFGS: 9938 10:58:45 -975.719375 0.000000 BFGS: 9939 10:58:45 -975.719376 0.000000 BFGS: 9940 10:58:45 -975.719376 0.000000 BFGS: 9941 10:58:45 -975.719372 0.000000 BFGS: 9942 10:58:45 -975.719375 0.000000 BFGS: 9943 10:58:45 -975.719373 0.000000 BFGS: 9944 10:58:45 -975.719376 0.000000 BFGS: 9945 10:58:45 -975.719370 0.000000 BFGS: 9946 10:58:45 -975.719377 0.000000 BFGS: 9947 10:58:45 -975.719375 0.000000 BFGS: 9948 10:58:45 -975.719371 0.000000 BFGS: 9949 10:58:45 -975.719376 0.000000 BFGS: 9950 10:58:45 -975.719376 0.000000 BFGS: 9951 10:58:45 -975.719371 0.000000 BFGS: 9952 10:58:45 -975.719375 0.000000 BFGS: 9953 10:58:45 -975.719374 0.000000 BFGS: 9954 10:58:45 -975.719374 0.000000 BFGS: 9955 10:58:45 -975.719372 0.000000 BFGS: 9956 10:58:45 -975.719377 0.000000 BFGS: 9957 10:58:45 -975.719374 0.000000 BFGS: 9958 10:58:45 -975.719375 0.000000 BFGS: 9959 10:58:45 -975.719374 0.000000 BFGS: 9960 10:58:45 -975.719375 0.000000 BFGS: 9961 10:58:45 -975.719373 0.000000 BFGS: 9962 10:58:45 -975.719377 0.000000 BFGS: 9963 10:58:45 -975.719370 0.000000 BFGS: 9964 10:58:45 -975.719375 0.000000 BFGS: 9965 10:58:45 -975.719376 0.000000 BFGS: 9966 10:58:45 -975.719372 0.000000 BFGS: 9967 10:58:45 -975.719376 0.000000 BFGS: 9968 10:58:45 -975.719376 0.000000 BFGS: 9969 10:58:45 -975.719371 0.000000 BFGS: 9970 10:58:45 -975.719375 0.000000 BFGS: 9971 10:58:46 -975.719374 0.000000 BFGS: 9972 10:58:46 -975.719374 0.000000 BFGS: 9973 10:58:46 -975.719372 0.000000 BFGS: 9974 10:58:46 -975.719376 0.000000 BFGS: 9975 10:58:46 -975.719376 0.000000 BFGS: 9976 10:58:46 -975.719377 0.000000 BFGS: 9977 10:58:46 -975.719371 0.000000 BFGS: 9978 10:58:46 -975.719376 0.000000 BFGS: 9979 10:58:46 -975.719373 0.000000 BFGS: 9980 10:58:46 -975.719375 0.000000 BFGS: 9981 10:58:46 -975.719372 0.000000 BFGS: 9982 10:58:46 -975.719376 0.000000 BFGS: 9983 10:58:46 -975.719375 0.000000 BFGS: 9984 10:58:46 -975.719373 0.000000 BFGS: 9985 10:58:46 -975.719375 0.000000 BFGS: 9986 10:58:46 -975.719375 0.000000 BFGS: 9987 10:58:46 -975.719372 0.000000 BFGS: 9988 10:58:46 -975.719377 0.000000 BFGS: 9989 10:58:46 -975.719374 0.000000 BFGS: 9990 10:58:46 -975.719373 0.000000 BFGS: 9991 10:58:46 -975.719376 0.000000 BFGS: 9992 10:58:46 -975.719371 0.000000 BFGS: 9993 10:58:46 -975.719377 0.000000 BFGS: 9994 10:58:46 -975.719375 0.000000 BFGS: 9995 10:58:46 -975.719374 0.000000 BFGS: 9996 10:58:46 -975.719371 0.000000 BFGS: 9997 10:58:46 -975.719373 0.000000 BFGS: 9998 10:58:46 -975.719377 0.000000 BFGS: 9999 10:58:46 -975.719373 0.000000 BFGS: 10000 10:58:46 -975.719376 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.635039683507831e-07 eV/Angstrom Maximum stress component: 2.8560718541640357e-09 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 = [[3.04872119e-01 1.06647630e-01 2.66955171e-01] [6.95127881e-01 1.06647630e-01 7.33044829e-01] [8.04872119e-01 6.06647630e-01 2.66955171e-01] [1.95127881e-01 6.06647630e-01 7.33044829e-01] [3.13366767e-01 1.06309194e-01 7.06233592e-01] [6.86633233e-01 1.06309194e-01 2.93766408e-01] [8.13366767e-01 6.06309194e-01 7.06233592e-01] [1.86633233e-01 6.06309194e-01 2.93766408e-01] [6.73387319e-01 9.29892033e-01 1.19061821e-01] [3.26612681e-01 9.29892033e-01 8.80938179e-01] [1.73387319e-01 4.29892033e-01 1.19061821e-01] [8.26612681e-01 4.29892033e-01 8.80938179e-01] [5.96008971e-01 6.64911856e-01 4.13554275e-01] [4.03991029e-01 6.64911856e-01 5.86445725e-01] [9.60089710e-02 1.64911856e-01 4.13554275e-01] [9.03991029e-01 1.64911856e-01 5.86445725e-01] [4.07494943e-01 3.21364645e-01 8.90113911e-01] [5.92505057e-01 3.21364645e-01 1.09886089e-01] [9.07494943e-01 8.21364645e-01 8.90113911e-01] [9.25050571e-02 8.21364645e-01 1.09886089e-01] [5.02277106e-01 1.68841542e-01 7.27336865e-01] [4.97722894e-01 1.68841542e-01 2.72663135e-01] [2.27710574e-03 6.68841542e-01 7.27336865e-01] [9.97722894e-01 6.68841542e-01 2.72663135e-01] [4.77209641e-01 8.14142817e-01 2.54593580e-01] [5.22790359e-01 8.14142817e-01 7.45406420e-01] [9.77209641e-01 3.14142817e-01 2.54593580e-01] [2.27903586e-02 3.14142817e-01 7.45406420e-01] [1.58973654e-01 9.66487633e-01 5.31524797e-01] [8.41026346e-01 9.66487633e-01 4.68475203e-01] [6.58973654e-01 4.66487633e-01 5.31524797e-01] [3.41026346e-01 4.66487633e-01 4.68475203e-01] [8.49364916e-01 4.45265776e-02 1.64076779e-02] [1.50635084e-01 4.45265776e-02 9.83592322e-01] [3.49364916e-01 5.44526578e-01 1.64076779e-02] [6.50635084e-01 5.44526578e-01 9.83592322e-01] [3.56163536e-01 2.75778524e-01 4.48313017e-01] [6.43836464e-01 2.75778524e-01 5.51686983e-01] [8.56163536e-01 7.75778524e-01 4.48313017e-01] [1.43836464e-01 7.75778524e-01 5.51686983e-01] [6.72230855e-01 7.34457956e-01 3.53188118e-02] [3.27769145e-01 7.34457956e-01 9.64681188e-01] [1.72230855e-01 2.34457956e-01 3.53188118e-02] [8.27769145e-01 2.34457956e-01 9.64681188e-01] [7.10722546e-01 8.65129380e-01 6.94576871e-01] [2.89277454e-01 8.65129380e-01 3.05423129e-01] [2.10722546e-01 3.65129380e-01 6.94576871e-01] [7.89277454e-01 3.65129380e-01 3.05423129e-01] [0.00000000e+00 7.40361996e-01 9.09312199e-17] [5.00000000e-01 2.40361996e-01 4.25941950e-17] [0.00000000e+00 2.38443969e-01 5.00000000e-01] [5.00000000e-01 7.38443969e-01 5.00000000e-01] [7.63599861e-01 1.34074439e-02 2.25055222e-01] [2.36400139e-01 1.34074439e-02 7.74944778e-01] [2.63599861e-01 5.13407444e-01 2.25055222e-01] [7.36400139e-01 5.13407444e-01 7.74944778e-01] [3.35189969e-01 3.66257177e-01 6.37512918e-01] [6.64810031e-01 3.66257177e-01 3.62487082e-01] [8.35189969e-01 8.66257177e-01 6.37512918e-01] [1.64810031e-01 8.66257177e-01 3.62487082e-01] [6.76624046e-01 6.32212575e-01 1.96059411e-01] [3.23375954e-01 6.32212575e-01 8.03940589e-01] [1.76624046e-01 1.32212575e-01 1.96059411e-01] [8.23375954e-01 1.32212575e-01 8.03940589e-01] [6.35052013e-01 8.40785375e-01 9.22038015e-01] [3.64947987e-01 8.40785375e-01 7.79619848e-02] [1.35052013e-01 3.40785375e-01 9.22038015e-01] [8.64947987e-01 3.40785375e-01 7.79619848e-02] [3.89089925e-01 1.59444652e-01 4.89520797e-01] [6.10910075e-01 1.59444652e-01 5.10479203e-01] [8.89089925e-01 6.59444652e-01 4.89520797e-01] [1.10910075e-01 6.59444652e-01 5.10479203e-01]] cellpar = Cell([[12.357812579722555, -2.986113306870906e-18, -0.3260633060619197], [-8.167909784447205e-18, 13.476917119839621, 1.9356160466152472e-17], [-0.3528907376526383, 5.995958743610745e-18, 5.2223361259017524]]) forces = [[ 2.94071394e-09 -2.48431074e-08 -2.71729564e-08] [-2.94071394e-09 -2.48431074e-08 2.71729564e-08] [ 2.94071394e-09 -2.48431074e-08 -2.71729564e-08] [-2.94071394e-09 -2.48431074e-08 2.71729564e-08] [ 2.50751097e-10 3.28164753e-08 -2.75007417e-09] [-2.50751097e-10 3.28164753e-08 2.75007417e-09] [ 2.50751097e-10 3.28164753e-08 -2.75007417e-09] [-2.50751097e-10 3.28164753e-08 2.75007417e-09] [ 3.26849113e-09 2.53096730e-08 -2.56556971e-08] [-3.26849113e-09 2.53096730e-08 2.56556971e-08] [ 3.26849113e-09 2.53096730e-08 -2.56556971e-08] [-3.26849113e-09 2.53096730e-08 2.56556971e-08] [ 3.74855684e-09 -1.44438571e-09 -1.34519434e-09] [-3.74855684e-09 -1.44438571e-09 1.34519434e-09] [ 3.74855684e-09 -1.44438571e-09 -1.34519434e-09] [-3.74855684e-09 -1.44438571e-09 1.34519434e-09] [ 6.71603601e-09 -2.28276213e-09 -9.44404311e-09] [-6.71603601e-09 -2.28276213e-09 9.44404311e-09] [ 6.71603601e-09 -2.28276213e-09 -9.44404311e-09] [-6.71603601e-09 -2.28276213e-09 9.44404311e-09] [ 6.36487332e-09 -2.05515763e-09 -1.17089713e-08] [-6.36487332e-09 -2.05515763e-09 1.17089713e-08] [ 6.36487332e-09 -2.05515763e-09 -1.17089713e-08] [-6.36487332e-09 -2.05515763e-09 1.17089713e-08] [-4.24977200e-09 1.01776207e-09 -7.31365749e-09] [ 4.24977200e-09 1.01776207e-09 7.31365749e-09] [-4.24977200e-09 1.01776207e-09 -7.31365749e-09] [ 4.24977200e-09 1.01776207e-09 7.31365749e-09] [ 4.79478241e-08 -3.90504072e-09 -4.18218355e-08] [-4.79478241e-08 -3.90504072e-09 4.18218355e-08] [ 4.79478241e-08 -3.90504072e-09 -4.18218355e-08] [-4.79478241e-08 -3.90504072e-09 4.18218355e-08] [ 1.65631870e-10 5.17981743e-10 -3.87452163e-09] [-1.65631870e-10 5.17981743e-10 3.87452163e-09] [ 1.65631870e-10 5.17981743e-10 -3.87452163e-09] [-1.65631870e-10 5.17981743e-10 3.87452163e-09] [ 1.28810863e-08 -3.38543204e-08 -3.40728836e-09] [-1.28810863e-08 -3.38543204e-08 3.40728836e-09] [ 1.28810863e-08 -3.38543204e-08 -3.40728836e-09] [-1.28810863e-08 -3.38543204e-08 3.40728836e-09] [-4.65652368e-09 -1.27068117e-08 -1.27963828e-08] [ 4.65652368e-09 -1.27068117e-08 1.27963828e-08] [-4.65652368e-09 -1.27068117e-08 -1.27963828e-08] [ 4.65652368e-09 -1.27068117e-08 1.27963828e-08] [ 4.53219465e-08 1.81852218e-08 -8.22628845e-09] [-4.53219465e-08 1.81852218e-08 8.22628845e-09] [ 4.53219465e-08 1.81852218e-08 -8.22628845e-09] [-4.53219465e-08 1.81852218e-08 8.22628845e-09] [ 3.51765757e-26 -5.80407727e-08 -8.33607938e-26] [ 3.51765757e-26 -5.80407727e-08 -8.33607938e-26] [ 3.91936249e-27 -6.46688380e-09 -9.28803223e-27] [ 3.91936249e-27 -6.46688380e-09 -9.28803223e-27] [ 1.50767025e-08 1.75451238e-08 4.01726148e-08] [-1.50767025e-08 1.75451238e-08 -4.01726148e-08] [ 1.50767025e-08 1.75451238e-08 4.01726148e-08] [-1.50767025e-08 1.75451238e-08 -4.01726148e-08] [ 5.01060044e-08 7.43347479e-08 3.94398177e-08] [-5.01060044e-08 7.43347479e-08 -3.94398177e-08] [ 5.01060044e-08 7.43347479e-08 3.94398177e-08] [-5.01060044e-08 7.43347479e-08 -3.94398177e-08] [ 1.33631606e-07 -7.53254199e-08 8.98444195e-08] [-1.33631606e-07 -7.53254199e-08 -8.98444195e-08] [ 1.33631606e-07 -7.53254199e-08 8.98444195e-08] [-1.33631606e-07 -7.53254199e-08 -8.98444195e-08] [-1.12581245e-07 3.40234857e-08 -8.95229742e-09] [ 1.12581245e-07 3.40234857e-08 8.95229742e-09] [-1.12581245e-07 3.40234857e-08 -8.95229742e-09] [ 1.12581245e-07 3.40234857e-08 8.95229742e-09] [-1.63503968e-07 -1.50796383e-08 -9.14253994e-08] [ 1.63503968e-07 -1.50796383e-08 9.14253994e-08] [-1.63503968e-07 -1.50796383e-08 -9.14253994e-08] [ 1.63503968e-07 -1.50796383e-08 9.14253994e-08]] stress = [ 7.92767524e-10 -2.37095456e-10 2.85607185e-09 -4.19908112e-29 1.37233314e-11 6.51183166e-28] energy per atom = -13.551657998368103 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0