element(s): ['O'] AFLOW prototype label: A_mC16_12_2ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8714', '0.72872376', '0.90691435', '149.5346', '0.035798797', '0.8320927', '0.27785058', '0.13359954', '0.37903066', '0.26389389', '0.84925787'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.7962939 0. 0.76049511] [0.85574896 0. 0.57789838] [0.97022721 0.76389389 0.09119655]] spacegroup = 12 cell = [[9.5678, 0, 0], [0, 6.4648, 0], [-2.4667174184809, 0, 3.7823205228224]] ========================================= Step Time Energy fmax BFGS: 0 09:36:01 131.869695 47.048229 BFGS: 1 09:36:01 94.483325 44.698995 BFGS: 2 09:36:01 68.931434 40.919792 BFGS: 3 09:36:01 54.472892 38.348788 BFGS: 4 09:36:01 44.310799 36.442972 BFGS: 5 09:36:01 36.395823 34.918508 BFGS: 6 09:36:01 29.872459 33.637355 BFGS: 7 09:36:01 24.298766 32.526314 BFGS: 8 09:36:01 19.415085 31.540551 BFGS: 9 09:36:01 15.056079 30.651147 BFGS: 10 09:36:01 11.109232 29.837919 BFGS: 11 09:36:01 7.494282 29.086274 BFGS: 12 09:36:01 4.152228 28.385148 BFGS: 13 09:36:01 1.037746 27.725820 BFGS: 14 09:36:01 -1.886234 27.101154 BFGS: 15 09:36:01 -4.649083 26.504986 BFGS: 16 09:36:01 -7.277682 25.931709 BFGS: 17 09:36:01 -9.796155 25.375843 BFGS: 18 09:36:02 -12.227284 24.831662 BFGS: 19 09:36:02 -14.596549 24.292790 BFGS: 20 09:36:02 -16.908926 23.757062 BFGS: 21 09:36:02 -19.107518 23.236995 BFGS: 22 09:36:02 -21.219479 22.726591 BFGS: 23 09:36:02 -23.270945 22.219992 BFGS: 24 09:36:02 -25.286589 21.712495 BFGS: 25 09:36:02 -27.283519 21.201321 BFGS: 26 09:36:02 -29.269870 20.685713 BFGS: 27 09:36:02 -31.245875 20.166558 BFGS: 28 09:36:02 -33.208129 19.645792 BFGS: 29 09:36:02 -35.149864 19.202566 BFGS: 30 09:36:03 -37.063978 19.044501 BFGS: 31 09:36:03 -38.944083 18.879062 BFGS: 32 09:36:03 -40.783460 18.706462 BFGS: 33 09:36:03 -42.576346 18.527109 BFGS: 34 09:36:03 -44.318322 18.341545 BFGS: 35 09:36:03 -46.005552 18.150390 BFGS: 36 09:36:03 -47.635274 17.954310 BFGS: 37 09:36:03 -49.205564 17.753990 BFGS: 38 09:36:03 -50.715233 17.550098 BFGS: 39 09:36:03 -52.164185 17.343300 BFGS: 40 09:36:03 -53.552590 17.134203 BFGS: 41 09:36:03 -54.880969 16.923382 BFGS: 42 09:36:03 -56.150352 16.711364 BFGS: 43 09:36:03 -57.362331 16.498630 BFGS: 44 09:36:03 -58.518034 16.285611 BFGS: 45 09:36:03 -59.619614 16.072695 BFGS: 46 09:36:03 -60.668933 15.860227 BFGS: 47 09:36:03 -61.667607 15.648511 BFGS: 48 09:36:03 -62.618027 15.437830 BFGS: 49 09:36:03 -63.521767 15.228404 BFGS: 50 09:36:03 -64.381206 15.020451 BFGS: 51 09:36:04 -65.198071 14.814140 BFGS: 52 09:36:04 -65.974270 14.609634 BFGS: 53 09:36:04 -66.711326 14.407059 BFGS: 54 09:36:04 -67.411314 14.206531 BFGS: 55 09:36:04 -68.075906 14.008156 BFGS: 56 09:36:04 -68.706685 13.812009 BFGS: 57 09:36:04 -69.305251 13.618170 BFGS: 58 09:36:04 -69.873169 13.426694 BFGS: 59 09:36:04 -70.411706 13.237626 BFGS: 60 09:36:04 -70.922272 13.050971 BFGS: 61 09:36:04 -71.405906 12.866828 BFGS: 62 09:36:04 -71.864056 12.685190 BFGS: 63 09:36:04 -72.298166 12.506087 BFGS: 64 09:36:04 -72.708996 12.329520 BFGS: 65 09:36:04 -73.097629 12.155491 BFGS: 66 09:36:04 -73.465309 11.984027 BFGS: 67 09:36:04 -73.812808 11.815113 BFGS: 68 09:36:04 -74.141003 11.648744 BFGS: 69 09:36:04 -74.450890 11.484923 BFGS: 70 09:36:04 -74.742637 11.136580 BFGS: 71 09:36:04 -75.040235 10.975946 BFGS: 72 09:36:05 -75.319518 10.818078 BFGS: 73 09:36:05 -75.581473 10.662942 BFGS: 74 09:36:05 -75.827160 10.510506 BFGS: 75 09:36:05 -76.057237 10.360733 BFGS: 76 09:36:05 -76.272331 9.882480 BFGS: 77 09:36:05 -76.506144 10.064406 BFGS: 78 09:36:05 -76.715072 9.593611 BFGS: 79 09:36:05 -76.940125 9.448895 BFGS: 80 09:36:05 -77.147431 9.625652 BFGS: 81 09:36:05 -77.329432 9.484290 BFGS: 82 09:36:05 -77.495910 9.217031 BFGS: 83 09:36:05 -77.659244 9.209124 BFGS: 84 09:36:05 -77.793263 9.077496 BFGS: 85 09:36:05 -77.912908 8.820206 BFGS: 86 09:36:05 -78.032449 8.692888 BFGS: 87 09:36:06 -78.138731 8.697630 BFGS: 88 09:36:06 -78.221730 8.449185 BFGS: 89 09:36:06 -78.307184 8.330380 BFGS: 90 09:36:06 -78.380865 8.214624 BFGS: 91 09:36:06 -78.443843 8.230937 BFGS: 92 09:36:06 -78.488877 8.122991 BFGS: 93 09:36:06 -78.525517 7.889245 BFGS: 94 09:36:06 -78.567275 7.784511 BFGS: 95 09:36:06 -78.600803 7.682745 BFGS: 96 09:36:06 -78.627131 7.583769 BFGS: 97 09:36:06 -78.647007 7.487421 BFGS: 98 09:36:06 -78.661194 7.393552 BFGS: 99 09:36:06 -78.670162 7.302032 BFGS: 100 09:36:06 -78.674631 7.212743 BFGS: 101 09:36:06 -78.675071 7.125574 BFGS: 102 09:36:06 -78.671830 7.040427 BFGS: 103 09:36:06 -78.665359 6.957209 BFGS: 104 09:36:07 -78.656105 6.875839 BFGS: 105 09:36:07 -78.644322 6.796237 BFGS: 106 09:36:07 -78.629900 6.718331 BFGS: 107 09:36:07 -78.613921 6.642057 BFGS: 108 09:36:07 -78.596131 6.567354 BFGS: 109 09:36:07 -78.576815 6.494155 BFGS: 110 09:36:07 -78.556418 6.422417 BFGS: 111 09:36:07 -78.534741 6.352079 BFGS: 112 09:36:07 -78.512195 6.283096 BFGS: 113 09:36:07 -78.489103 6.215430 BFGS: 114 09:36:07 -78.465650 6.149032 BFGS: 115 09:36:07 -78.441827 6.083859 BFGS: 116 09:36:07 -78.417643 6.019873 BFGS: 117 09:36:07 -78.393236 5.957018 BFGS: 118 09:36:07 -78.369135 5.895296 BFGS: 119 09:36:07 -78.345263 5.834653 BFGS: 120 09:36:07 -78.321734 5.775058 BFGS: 121 09:36:08 -78.298631 5.716476 BFGS: 122 09:36:08 -78.276017 5.658880 BFGS: 123 09:36:08 -78.253898 5.602236 BFGS: 124 09:36:08 -78.232576 5.546521 BFGS: 125 09:36:08 -78.211866 5.491706 BFGS: 126 09:36:08 -78.192043 5.437761 BFGS: 127 09:36:08 -78.173200 5.384665 BFGS: 128 09:36:08 -78.155225 5.332392 BFGS: 129 09:36:08 -78.138342 5.280917 BFGS: 130 09:36:08 -78.122421 5.230216 BFGS: 131 09:36:08 -78.107583 5.180266 BFGS: 132 09:36:08 -78.093938 5.131047 BFGS: 133 09:36:08 -78.081358 5.082531 BFGS: 134 09:36:08 -78.069867 5.034706 BFGS: 135 09:36:08 -78.059531 4.987545 BFGS: 136 09:36:08 -78.050270 4.941023 BFGS: 137 09:36:08 -78.042227 4.895129 BFGS: 138 09:36:08 -78.035334 4.849855 BFGS: 139 09:36:09 -78.029361 4.805161 BFGS: 140 09:36:09 -78.024412 4.761041 BFGS: 141 09:36:09 -78.021054 4.843461 BFGS: 142 09:36:09 -78.013314 4.674354 BFGS: 143 09:36:09 -78.014682 4.630873 BFGS: 144 09:36:09 -78.016518 4.587962 BFGS: 145 09:36:09 -78.018658 4.545591 BFGS: 146 09:36:09 -78.021211 4.503754 BFGS: 147 09:36:09 -78.024155 4.462523 BFGS: 148 09:36:09 -78.026961 4.421877 BFGS: 149 09:36:09 -78.030542 4.506360 BFGS: 150 09:36:09 -78.028730 4.342254 BFGS: 151 09:36:09 -78.034811 4.302688 BFGS: 152 09:36:09 -78.040331 4.263685 BFGS: 153 09:36:09 -78.045421 4.225235 BFGS: 154 09:36:09 -78.049915 4.187306 BFGS: 155 09:36:09 -78.053893 4.149911 BFGS: 156 09:36:09 -78.057159 4.113004 BFGS: 157 09:36:09 -78.059610 4.076566 BFGS: 158 09:36:09 -78.061158 4.040581 BFGS: 159 09:36:09 -78.061711 4.005030 BFGS: 160 09:36:09 -78.061119 3.969881 BFGS: 161 09:36:09 -78.059424 3.935144 BFGS: 162 09:36:10 -78.056477 3.900791 BFGS: 163 09:36:10 -78.051998 3.866795 BFGS: 164 09:36:10 -78.046288 3.833160 BFGS: 165 09:36:10 -78.039013 3.799854 BFGS: 166 09:36:10 -78.030166 3.766881 BFGS: 167 09:36:10 -78.019623 3.734184 BFGS: 168 09:36:10 -78.007345 3.701819 BFGS: 169 09:36:10 -77.993485 3.669737 BFGS: 170 09:36:10 -77.977817 3.637931 BFGS: 171 09:36:10 -77.960216 3.606380 BFGS: 172 09:36:10 -77.940881 3.575095 BFGS: 173 09:36:10 -77.919669 3.544051 BFGS: 174 09:36:10 -77.896339 3.461314 BFGS: 175 09:36:10 -77.873637 3.430667 BFGS: 176 09:36:10 -77.848808 3.400244 BFGS: 177 09:36:10 -77.821936 3.370051 BFGS: 178 09:36:10 -77.792997 3.340070 BFGS: 179 09:36:10 -77.761994 3.310293 BFGS: 180 09:36:10 -77.728938 3.280716 BFGS: 181 09:36:10 -77.693915 3.251330 BFGS: 182 09:36:10 -77.656910 3.222127 BFGS: 183 09:36:10 -77.617954 3.193104 BFGS: 184 09:36:10 -77.577087 3.164252 BFGS: 185 09:36:10 -77.534238 3.135568 BFGS: 186 09:36:10 -77.489559 3.107035 BFGS: 187 09:36:10 -77.443054 3.078662 BFGS: 188 09:36:10 -77.394795 3.050451 BFGS: 189 09:36:10 -77.344848 3.022396 BFGS: 190 09:36:10 -77.293203 2.994490 BFGS: 191 09:36:10 -77.239893 2.966730 BFGS: 192 09:36:10 -77.184965 2.939114 BFGS: 193 09:36:10 -77.128462 2.911639 BFGS: 194 09:36:10 -77.070420 2.884306 BFGS: 195 09:36:10 -77.010880 2.857111 BFGS: 196 09:36:10 -76.949845 2.830051 BFGS: 197 09:36:10 -76.887415 2.803136 BFGS: 198 09:36:10 -76.823537 2.776357 BFGS: 199 09:36:10 -76.758380 2.749719 BFGS: 200 09:36:11 -76.691811 2.723213 BFGS: 201 09:36:11 -76.624047 2.696855 BFGS: 202 09:36:11 -76.554979 2.670633 BFGS: 203 09:36:11 -76.484752 2.644559 BFGS: 204 09:36:11 -76.413211 2.618609 BFGS: 205 09:36:11 -76.340634 2.592820 BFGS: 206 09:36:11 -76.266875 2.567183 BFGS: 207 09:36:11 -76.192033 2.541696 BFGS: 208 09:36:11 -76.116163 2.516363 BFGS: 209 09:36:11 -76.039257 2.491178 BFGS: 210 09:36:11 -75.961301 2.466153 BFGS: 211 09:36:11 -75.882383 2.441287 BFGS: 212 09:36:11 -75.802486 2.416582 BFGS: 213 09:36:11 -75.721579 2.392037 BFGS: 214 09:36:12 -75.639768 2.367659 BFGS: 215 09:36:12 -75.557085 2.343451 BFGS: 216 09:36:12 -75.473479 2.319411 BFGS: 217 09:36:12 -75.389015 2.295542 BFGS: 218 09:36:12 -75.303683 2.271795 BFGS: 219 09:36:12 -75.217561 2.248285 BFGS: 220 09:36:12 -75.130619 2.224955 BFGS: 221 09:36:12 -75.042826 2.201805 BFGS: 222 09:36:12 -74.954319 2.178843 BFGS: 223 09:36:12 -74.865006 2.156065 BFGS: 224 09:36:12 -74.774944 2.133469 BFGS: 225 09:36:12 -74.684204 2.111074 BFGS: 226 09:36:12 -74.592769 2.088873 BFGS: 227 09:36:12 -74.500586 2.066845 BFGS: 228 09:36:12 -74.407781 2.045036 BFGS: 229 09:36:12 -74.314212 2.023413 BFGS: 230 09:36:12 -74.220101 2.002002 BFGS: 231 09:36:12 -74.125379 1.980792 BFGS: 232 09:36:12 -74.029993 1.959763 BFGS: 233 09:36:12 -73.934069 1.938961 BFGS: 234 09:36:13 -73.837504 1.918360 BFGS: 235 09:36:13 -73.740444 1.897969 BFGS: 236 09:36:13 -73.642771 1.877759 BFGS: 237 09:36:13 -73.544641 1.857781 BFGS: 238 09:36:13 -73.446014 1.838011 BFGS: 239 09:36:13 -73.346884 1.818448 BFGS: 240 09:36:13 -73.247195 1.799094 BFGS: 241 09:36:13 -73.147143 1.779948 BFGS: 242 09:36:13 -73.046594 1.760988 BFGS: 243 09:36:13 -72.945679 1.742260 BFGS: 244 09:36:13 -72.844313 1.723727 BFGS: 245 09:36:13 -72.742604 1.705416 BFGS: 246 09:36:13 -72.640518 1.687313 BFGS: 247 09:36:13 -72.538077 1.669417 BFGS: 248 09:36:13 -72.435259 1.651715 BFGS: 249 09:36:13 -72.332166 1.634232 BFGS: 250 09:36:13 -72.228771 1.616955 BFGS: 251 09:36:13 -72.125001 1.599882 BFGS: 252 09:36:13 -72.021005 1.582983 BFGS: 253 09:36:13 -71.916806 1.566318 BFGS: 254 09:36:13 -71.812367 1.549855 BFGS: 255 09:36:14 -71.707717 1.533592 BFGS: 256 09:36:14 -71.602785 1.517520 BFGS: 257 09:36:14 -71.497753 1.501654 BFGS: 258 09:36:14 -71.392509 1.485950 BFGS: 259 09:36:14 -71.287124 1.470472 BFGS: 260 09:36:14 -71.181641 1.455193 BFGS: 261 09:36:14 -71.076043 1.440106 BFGS: 262 09:36:14 -70.970345 1.425209 BFGS: 263 09:36:14 -70.864574 1.410500 BFGS: 264 09:36:14 -70.758737 1.395978 BFGS: 265 09:36:14 -70.652836 1.381632 BFGS: 266 09:36:14 -70.546914 1.367479 BFGS: 267 09:36:14 -70.440944 1.353501 BFGS: 268 09:36:14 -70.335005 1.339709 BFGS: 269 09:36:14 -70.229076 1.326095 BFGS: 270 09:36:14 -70.123175 1.312658 BFGS: 271 09:36:14 -70.017122 1.247293 BFGS: 272 09:36:14 -69.912370 1.234249 BFGS: 273 09:36:14 -69.807673 1.221376 BFGS: 274 09:36:14 -69.703021 1.208661 BFGS: 275 09:36:14 -69.598459 1.196127 BFGS: 276 09:36:14 -69.494061 1.183772 BFGS: 277 09:36:14 -69.389791 1.171583 BFGS: 278 09:36:14 -69.285599 1.159548 BFGS: 279 09:36:14 -69.181613 1.147685 BFGS: 280 09:36:14 -69.077783 1.135982 BFGS: 281 09:36:14 -68.974131 1.124437 BFGS: 282 09:36:14 -68.870662 1.113046 BFGS: 283 09:36:14 -68.767400 1.101807 BFGS: 284 09:36:14 -68.664287 1.090694 BFGS: 285 09:36:14 -68.561444 1.079755 BFGS: 286 09:36:14 -68.458825 1.068963 BFGS: 287 09:36:15 -68.356450 1.058314 BFGS: 288 09:36:15 -68.254312 1.047807 BFGS: 289 09:36:15 -68.152442 1.037439 BFGS: 290 09:36:15 -68.050820 1.027209 BFGS: 291 09:36:15 -67.949481 1.017114 BFGS: 292 09:36:15 -67.848232 0.954537 BFGS: 293 09:36:15 -67.748650 0.944769 BFGS: 294 09:36:15 -67.649486 0.935148 BFGS: 295 09:36:15 -67.550615 0.925656 BFGS: 296 09:36:15 -67.451980 0.916290 BFGS: 297 09:36:15 -67.353638 0.907046 BFGS: 298 09:36:15 -67.255543 0.897912 BFGS: 299 09:36:15 -67.157891 0.888919 BFGS: 300 09:36:15 -67.060546 0.880047 BFGS: 301 09:36:15 -66.963513 0.871291 BFGS: 302 09:36:15 -66.866792 0.862649 BFGS: 303 09:36:15 -66.770402 0.854122 BFGS: 304 09:36:15 -66.674325 0.845706 BFGS: 305 09:36:15 -66.578574 0.837399 BFGS: 306 09:36:15 -66.483141 0.829199 BFGS: 307 09:36:15 -66.388032 0.821106 BFGS: 308 09:36:15 -66.293211 0.813114 BFGS: 309 09:36:15 -66.198736 0.805227 BFGS: 310 09:36:16 -66.104562 0.797439 BFGS: 311 09:36:16 -66.010655 0.789749 BFGS: 312 09:36:16 -65.917122 0.782158 BFGS: 313 09:36:16 -65.823873 0.774653 BFGS: 314 09:36:16 -65.730927 0.767243 BFGS: 315 09:36:16 -65.638286 0.759925 BFGS: 316 09:36:16 -65.545979 0.752707 BFGS: 317 09:36:16 -65.453963 0.745578 BFGS: 318 09:36:16 -65.362180 0.738526 BFGS: 319 09:36:16 -65.270747 0.731572 BFGS: 320 09:36:16 -65.179600 0.724702 BFGS: 321 09:36:16 -65.088726 0.717916 BFGS: 322 09:36:16 -64.998124 0.711212 BFGS: 323 09:36:16 -64.907788 0.704589 BFGS: 324 09:36:17 -64.817716 0.698045 BFGS: 325 09:36:17 -64.727897 0.691579 BFGS: 326 09:36:17 -64.638101 0.685148 BFGS: 327 09:36:17 -64.548771 0.678838 BFGS: 328 09:36:17 -64.459684 0.672601 BFGS: 329 09:36:17 -64.370828 0.666438 BFGS: 330 09:36:17 -64.282194 0.660347 BFGS: 331 09:36:17 -64.193780 0.654327 BFGS: 332 09:36:17 -64.105576 0.648378 BFGS: 333 09:36:17 -64.017578 0.642497 BFGS: 334 09:36:17 -63.929781 0.636684 BFGS: 335 09:36:17 -63.842175 0.630938 BFGS: 336 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09:42:07 -46.078763 0.003298 BFGS: 9800 09:42:07 -46.069297 0.003128 BFGS: 9801 09:42:07 -46.022546 0.002292 BFGS: 9802 09:42:07 -45.977968 0.013010 BFGS: 9803 09:42:07 -46.017821 0.012335 BFGS: 9804 09:42:07 -46.062488 0.003006 BFGS: 9805 09:42:07 -46.053796 0.002850 BFGS: 9806 09:42:07 -46.009149 0.012482 BFGS: 9807 09:42:07 -46.045516 0.002702 BFGS: 9808 09:42:07 -46.041238 0.014631 BFGS: 9809 09:42:07 -46.033133 0.012075 BFGS: 9810 09:42:07 -46.036703 0.012014 BFGS: 9811 09:42:07 -46.083559 0.015422 BFGS: 9812 09:42:07 -46.057370 0.014932 BFGS: 9813 09:42:07 -46.010537 0.012459 BFGS: 9814 09:42:07 -46.031679 0.012100 BFGS: 9815 09:42:07 -46.076291 0.003254 BFGS: 9816 09:42:07 -46.066959 0.003086 BFGS: 9817 09:42:07 -46.022463 0.012257 BFGS: 9818 09:42:07 -46.058087 0.002927 BFGS: 9819 09:42:07 -46.051185 0.002804 BFGS: 9820 09:42:07 -46.006693 0.012524 BFGS: 9821 09:42:07 -46.043053 0.002658 BFGS: 9822 09:42:07 -46.038682 0.011980 BFGS: 9823 09:42:07 -46.041938 0.002638 BFGS: 9824 09:42:07 -46.043288 0.014669 BFGS: 9825 09:42:07 -46.039917 0.002602 BFGS: 9826 09:42:07 -46.039696 0.002598 BFGS: 9827 09:42:07 -45.995883 0.012706 BFGS: 9828 09:42:07 -46.034288 0.012055 BFGS: 9829 09:42:07 -46.080628 0.015368 BFGS: 9830 09:42:07 -46.052522 0.002828 BFGS: 9831 09:42:07 -46.047104 0.002731 BFGS: 9832 09:42:07 -46.003111 0.012584 BFGS: 9833 09:42:07 -46.041509 0.014636 BFGS: 9834 09:42:07 -46.020683 0.012286 BFGS: 9835 09:42:07 -46.030066 0.012127 BFGS: 9836 09:42:07 -46.074241 0.003218 BFGS: 9837 09:42:07 -46.065068 0.003053 BFGS: 9838 09:42:07 -46.021117 0.012279 BFGS: 9839 09:42:07 -46.056371 0.002897 BFGS: 9840 09:42:07 -46.049596 0.002775 BFGS: 9841 09:42:07 -46.005429 0.012545 BFGS: 9842 09:42:07 -46.041591 0.002632 BFGS: 9843 09:42:07 -46.037309 0.012004 BFGS: 9844 09:42:07 -46.040500 0.002612 BFGS: 9845 09:42:07 -46.041869 0.014643 BFGS: 9846 09:42:07 -46.038521 0.002577 BFGS: 9847 09:42:07 -46.038306 0.002573 BFGS: 9848 09:42:07 -45.992946 0.012754 BFGS: 9849 09:42:07 -46.032734 0.012081 BFGS: 9850 09:42:07 -46.080247 0.015355 BFGS: 9851 09:42:07 -46.051496 0.002808 BFGS: 9852 09:42:07 -46.045972 0.002710 BFGS: 9853 09:42:07 -46.000821 0.012621 BFGS: 9854 09:42:07 -46.040243 0.014613 BFGS: 9855 09:42:07 -46.016838 0.002192 BFGS: 9856 09:42:07 -46.015391 0.012375 BFGS: 9857 09:42:07 -46.018400 0.012324 BFGS: 9858 09:42:07 -46.065564 0.015083 BFGS: 9859 09:42:07 -46.037402 0.002558 BFGS: 9860 09:42:07 -46.034523 0.012051 BFGS: 9861 09:42:07 -46.038648 0.011981 BFGS: 9862 09:42:07 -46.083446 0.003380 BFGS: 9863 09:42:07 -46.073717 0.003206 BFGS: 9864 09:42:07 -46.028929 0.012146 BFGS: 9865 09:42:07 -46.064454 0.003040 BFGS: 9866 09:42:07 -46.057316 0.002913 BFGS: 9867 09:42:07 -46.012627 0.012422 BFGS: 9868 09:42:07 -46.048856 0.002762 BFGS: 9869 09:42:07 -46.042202 0.002643 BFGS: 9870 09:42:08 -45.997601 0.012676 BFGS: 9871 09:42:08 -46.036543 0.012016 BFGS: 9872 09:42:08 -46.081232 0.003341 BFGS: 9873 09:42:08 -46.071641 0.003169 BFGS: 9874 09:42:08 -46.026990 0.012179 BFGS: 9875 09:42:08 -46.062509 0.003006 BFGS: 9876 09:42:08 -46.055448 0.002880 BFGS: 9877 09:42:08 -46.010838 0.012452 BFGS: 9878 09:42:08 -46.049353 0.014782 BFGS: 9879 09:42:08 -46.028286 0.012157 BFGS: 9880 09:42:08 -46.037684 0.011997 BFGS: 9881 09:42:08 -46.084589 0.015439 BFGS: 9882 09:42:08 -46.056075 0.002891 BFGS: 9883 09:42:08 -46.050462 0.002791 BFGS: 9884 09:42:08 -46.005992 0.012535 BFGS: 9885 09:42:08 -46.042357 0.002646 BFGS: 9886 09:42:08 -46.038004 0.011992 BFGS: 9887 09:42:08 -46.041248 0.002626 BFGS: 9888 09:42:08 -46.040336 0.002610 BFGS: 9889 09:42:08 -45.993702 0.001780 BFGS: 9890 09:42:08 -45.949232 0.013493 BFGS: 9891 09:42:08 -45.990343 0.012800 BFGS: 9892 09:42:08 -46.036970 0.012009 BFGS: 9893 09:42:08 -46.081636 0.003349 BFGS: 9894 09:42:08 -46.074293 0.015247 BFGS: 9895 09:42:08 -46.059970 0.002961 BFGS: 9896 09:42:08 -46.057285 0.002912 BFGS: 9897 09:42:08 -46.012852 0.012419 BFGS: 9898 09:42:08 -46.051131 0.014815 BFGS: 9899 09:42:08 -46.028074 0.002391 BFGS: 9900 09:42:08 -46.026378 0.012190 BFGS: 9901 09:42:08 -46.029555 0.012136 BFGS: 9902 09:42:08 -46.074082 0.003214 BFGS: 9903 09:42:08 -46.064857 0.003048 BFGS: 9904 09:42:08 -46.020383 0.012292 BFGS: 9905 09:42:08 -46.056076 0.002891 BFGS: 9906 09:42:08 -46.049229 0.002768 BFGS: 9907 09:42:08 -46.004724 0.012557 BFGS: 9908 09:42:08 -46.041176 0.002625 BFGS: 9909 09:42:08 -46.036854 0.012012 BFGS: 9910 09:42:08 -46.040080 0.002605 BFGS: 9911 09:42:08 -46.041444 0.014635 BFGS: 9912 09:42:08 -46.038092 0.002570 BFGS: 9913 09:42:08 -46.040144 0.014611 BFGS: 9914 09:42:08 -46.037618 0.002561 BFGS: 9915 09:42:08 -46.037567 0.002560 BFGS: 9916 09:42:08 -45.993085 0.001765 BFGS: 9917 09:42:08 -45.950110 0.013473 BFGS: 9918 09:42:08 -45.990214 0.012800 BFGS: 9919 09:42:08 -46.035182 0.012040 BFGS: 9920 09:42:08 -46.078481 0.003294 BFGS: 9921 09:42:08 -46.069160 0.003126 BFGS: 9922 09:42:08 -46.026313 0.012190 BFGS: 9923 09:42:08 -46.060398 0.002969 BFGS: 9924 09:42:08 -46.053649 0.002847 BFGS: 9925 09:42:08 -46.010457 0.012459 BFGS: 9926 09:42:08 -46.047880 0.014754 BFGS: 9927 09:42:08 -46.027463 0.012171 BFGS: 9928 09:42:08 -46.034511 0.002505 BFGS: 9929 09:42:08 -46.035099 0.012041 BFGS: 9930 09:42:08 -46.036340 0.012020 BFGS: 9931 09:42:08 -46.081895 0.015394 BFGS: 9932 09:42:08 -46.054155 0.002858 BFGS: 9933 09:42:08 -46.048738 0.002760 BFGS: 9934 09:42:08 -46.005510 0.012543 BFGS: 9935 09:42:08 -46.040915 0.002620 BFGS: 9936 09:42:08 -46.036786 0.012012 BFGS: 9937 09:42:08 -46.039853 0.002601 BFGS: 9938 09:42:08 -46.041244 0.014631 BFGS: 9939 09:42:08 -46.037925 0.002567 BFGS: 9940 09:42:08 -46.037716 0.002563 BFGS: 9941 09:42:08 -45.990885 0.012792 BFGS: 9942 09:42:08 -46.032031 0.012094 BFGS: 9943 09:42:08 -46.078884 0.003294 BFGS: 9944 09:42:08 -46.068528 0.003110 BFGS: 9945 09:42:08 -46.020148 0.002255 BFGS: 9946 09:42:08 -45.973260 0.013090 BFGS: 9947 09:42:08 -46.015823 0.012369 BFGS: 9948 09:42:08 -46.062736 0.003008 BFGS: 9949 09:42:08 -46.053535 0.002845 BFGS: 9950 09:42:09 -46.004745 0.002305 BFGS: 9951 09:42:09 -45.958604 0.013337 BFGS: 9952 09:42:09 -46.001132 0.012618 BFGS: 9953 09:42:09 -46.047435 0.002737 BFGS: 9954 09:42:09 -46.041508 0.014638 BFGS: 9955 09:42:09 -46.031339 0.012105 BFGS: 9956 09:42:09 -46.035844 0.012029 BFGS: 9957 09:42:09 -46.082288 0.015398 BFGS: 9958 09:42:09 -46.054038 0.002855 BFGS: 9959 09:42:09 -46.048512 0.002756 BFGS: 9960 09:42:09 -46.004739 0.012556 BFGS: 9961 09:42:09 -46.042878 0.014663 BFGS: 9962 09:42:09 -46.022198 0.012260 BFGS: 9963 09:42:09 -46.031502 0.012102 BFGS: 9964 09:42:09 -46.075529 0.003241 BFGS: 9965 09:42:09 -46.066205 0.003073 BFGS: 9966 09:42:09 -46.022447 0.012256 BFGS: 9967 09:42:09 -46.057417 0.002915 BFGS: 9968 09:42:09 -46.050623 0.002794 BFGS: 9969 09:42:09 -46.006703 0.012523 BFGS: 9970 09:42:09 -46.042605 0.002650 BFGS: 9971 09:42:09 -46.038338 0.011986 BFGS: 9972 09:42:09 -46.043775 0.014679 BFGS: 9973 09:42:09 -46.040884 0.014625 BFGS: 9974 09:42:09 -45.994114 0.012736 BFGS: 9975 09:42:09 -46.015649 0.012371 BFGS: 9976 09:42:09 -46.060153 0.002964 BFGS: 9977 09:42:09 -46.051557 0.002810 BFGS: 9978 09:42:09 -46.007074 0.012517 BFGS: 9979 09:42:09 -46.045642 0.014714 BFGS: 9980 09:42:09 -46.024621 0.012219 BFGS: 9981 09:42:09 -46.034037 0.012059 BFGS: 9982 09:42:09 -46.078562 0.003294 BFGS: 9983 09:42:09 -46.069083 0.003124 BFGS: 9984 09:42:09 -46.024615 0.012219 BFGS: 9985 09:42:09 -46.060068 0.002963 BFGS: 9986 09:42:10 -46.053086 0.002838 BFGS: 9987 09:42:10 -46.008648 0.012490 BFGS: 9988 09:42:10 -46.044840 0.002690 BFGS: 9989 09:42:10 -46.038327 0.002574 BFGS: 9990 09:42:10 -45.993904 0.012740 BFGS: 9991 09:42:10 -46.032859 0.012079 BFGS: 9992 09:42:10 -46.077369 0.003273 BFGS: 9993 09:42:10 -46.067956 0.003104 BFGS: 9994 09:42:10 -46.023475 0.012239 BFGS: 9995 09:42:10 -46.058994 0.002944 BFGS: 9996 09:42:10 -46.052043 0.002819 BFGS: 9997 09:42:10 -46.007592 0.012509 BFGS: 9998 09:42:10 -46.043842 0.002672 BFGS: 9999 09:42:10 -46.037356 0.002557 BFGS: 10000 09:42:10 -45.992932 0.012757 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.0520346494198715e-05 eV/Angstrom Maximum stress component: 0.00010294334776425291 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'] basis = [[9.99999525e-01 0.00000000e+00 2.50035390e-01] [4.74794968e-07 1.00000000e+00 7.49964610e-01] [4.99999525e-01 5.00000000e-01 2.50035390e-01] [5.00000475e-01 5.00000000e-01 7.49964610e-01] [4.99989566e-01 4.14887310e-18 7.49971609e-01] [5.00010434e-01 1.00000000e+00 2.50028391e-01] [9.99989566e-01 5.00000000e-01 7.49971609e-01] [1.04344345e-05 5.00000000e-01 2.50028391e-01] [2.49978562e-01 7.50006275e-01 2.49970883e-01] [7.50021438e-01 7.50006275e-01 7.50029117e-01] [7.49978562e-01 2.50006275e-01 2.49970883e-01] [2.50021438e-01 2.50006275e-01 7.50029117e-01] [7.50021438e-01 2.49993725e-01 7.50029117e-01] [2.49978562e-01 2.49993725e-01 2.49970883e-01] [2.50021438e-01 7.49993725e-01 7.50029117e-01] [7.49978562e-01 7.49993725e-01 2.49970883e-01]] cellpar = Cell([[25.412453847559135, 2.3832910419875377e-15, -3.377763504282277], [1.2079642740393223e-15, 14.82121302696167, 9.686801435530126e-15], [-6.868652038194937, 2.5908226036710905e-15, 13.126298131069202]]) forces = [[ 3.96769203e-05 -5.61482980e-21 -4.05203465e-05] [-3.96769203e-05 5.61482980e-21 4.05203465e-05] [ 3.96769203e-05 -5.61482980e-21 -4.05203465e-05] [-3.96769203e-05 5.61482980e-21 4.05203465e-05] [-4.24506989e-06 4.25971796e-21 1.81493551e-05] [ 4.24506989e-06 -4.25971796e-21 -1.81493551e-05] [-4.24506989e-06 4.25971796e-21 1.81493551e-05] [ 4.24506989e-06 -4.25971796e-21 -1.81493551e-05] [-1.48401819e-05 -2.58412569e-06 1.14778338e-05] [ 1.48401819e-05 -2.58412569e-06 -1.14778338e-05] [-1.48401819e-05 -2.58412569e-06 1.14778338e-05] [ 1.48401819e-05 -2.58412569e-06 -1.14778338e-05] [ 1.48401819e-05 2.58412569e-06 -1.14778338e-05] [-1.48401819e-05 2.58412569e-06 1.14778338e-05] [ 1.48401819e-05 2.58412569e-06 -1.14778338e-05] [-1.48401819e-05 2.58412569e-06 1.14778338e-05]] stress = [ 9.69514387e-05 1.01729636e-04 1.02943348e-04 -7.48682775e-21 2.58552433e-06 -2.35219868e-21] energy per atom = -2.8745582455268632 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC16_12_2ij, while relaxed is A_cF4_225_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.