element(s): ['O'] AFLOW prototype label: A_mC4_12_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.1332', '0.61429596', '0.89643253', '135.4539', '0.097219577', '0.15969399'] Parameter values for parameter set 1: ['4.8144', '0.81652958', '0.98066218', '141.8659', '0.18473196', '0.088770687'] model name: Sim_LAMMPS_Buckingham_Vaari_2015_FeO__SM_672759489721_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.09721958 0. 0.15969399]] spacegroup = 12 cell = [[6.1332, 0, 0], [0, 3.7676, 0], [-3.9183491069823, 0, 3.8567530742597]] ========================================= Step Time Energy fmax BFGS: 0 15:28:33 -91.321273 74.138534 BFGS: 1 15:28:33 -93.259608 69.194446 BFGS: 2 15:28:33 -92.003465 65.982742 BFGS: 3 15:28:33 -91.328511 62.665751 BFGS: 4 15:28:33 -90.619808 59.565676 BFGS: 5 15:28:33 -89.936766 56.684327 BFGS: 6 15:28:33 -89.281065 53.992056 BFGS: 7 15:28:33 -88.654362 51.466942 BFGS: 8 15:28:33 -88.064857 49.117880 BFGS: 9 15:28:33 -87.514758 46.934127 BFGS: 10 15:28:33 -87.004473 44.903201 BFGS: 11 15:28:33 -86.533824 43.012379 BFGS: 12 15:28:33 -86.101995 41.248258 BFGS: 13 15:28:33 -85.708712 39.596917 BFGS: 14 15:28:33 -85.354778 38.043095 BFGS: 15 15:28:33 -85.042720 36.569730 BFGS: 16 15:28:33 -84.777269 35.157598 BFGS: 17 15:28:33 -84.563948 35.650172 BFGS: 18 15:28:33 -84.151528 34.240553 BFGS: 19 15:28:33 -83.845200 31.147760 BFGS: 20 15:28:33 -83.998270 29.842194 BFGS: 21 15:28:33 -84.021162 28.559107 BFGS: 22 15:28:33 -83.977782 27.361059 BFGS: 23 15:28:33 -83.894566 26.243584 BFGS: 24 15:28:33 -83.780514 25.199880 BFGS: 25 15:28:33 -83.637962 24.224199 BFGS: 26 15:28:33 -83.466923 23.311409 BFGS: 27 15:28:33 -83.267209 22.456517 BFGS: 28 15:28:33 -83.038940 21.654630 BFGS: 29 15:28:33 -82.782633 20.901163 BFGS: 30 15:28:33 -82.499273 20.191676 BFGS: 31 15:28:33 -82.190201 19.522058 BFGS: 32 15:28:33 -81.856933 18.888677 BFGS: 33 15:28:33 -81.501112 18.288220 BFGS: 34 15:28:33 -81.124508 17.717589 BFGS: 35 15:28:33 -80.728933 17.687009 BFGS: 36 15:28:33 -80.233773 17.124373 BFGS: 37 15:28:33 -79.739069 16.588407 BFGS: 38 15:28:33 -79.241985 16.076680 BFGS: 39 15:28:33 -78.741572 15.586871 BFGS: 40 15:28:33 -78.237888 15.193586 BFGS: 41 15:28:33 -77.731515 14.842208 BFGS: 42 15:28:33 -77.223222 14.500167 BFGS: 43 15:28:33 -76.714005 14.167239 BFGS: 44 15:28:33 -76.204785 13.843448 BFGS: 45 15:28:33 -75.696631 13.528514 BFGS: 46 15:28:33 -75.190332 12.564469 BFGS: 47 15:28:33 -74.744292 11.995787 BFGS: 48 15:28:33 -74.307136 12.535052 BFGS: 49 15:28:33 -73.803502 11.442309 BFGS: 50 15:28:33 -73.367529 11.161863 BFGS: 51 15:28:33 -72.914554 10.893819 BFGS: 52 15:28:33 -72.453306 10.636700 BFGS: 53 15:28:33 -71.989293 10.389179 BFGS: 54 15:28:33 -71.526144 10.150424 BFGS: 55 15:28:33 -71.066301 9.919747 BFGS: 56 15:28:33 -70.611520 9.696598 BFGS: 57 15:28:33 -70.162991 9.480525 BFGS: 58 15:28:33 -69.721601 9.271060 BFGS: 59 15:28:33 -69.287973 9.067778 BFGS: 60 15:28:33 -68.864455 9.148288 BFGS: 61 15:28:33 -68.439403 8.945253 BFGS: 62 15:28:33 -68.028001 8.749130 BFGS: 63 15:28:33 -67.629595 8.559533 BFGS: 64 15:28:33 -67.243476 8.376152 BFGS: 65 15:28:33 -66.869076 8.198524 BFGS: 66 15:28:33 -66.505909 8.026247 BFGS: 67 15:28:33 -66.153515 7.858879 BFGS: 68 15:28:33 -65.811409 7.696162 BFGS: 69 15:28:33 -65.479153 7.537723 BFGS: 70 15:28:33 -65.156435 7.383192 BFGS: 71 15:28:33 -64.842805 7.232240 BFGS: 72 15:28:33 -64.537994 7.084640 BFGS: 73 15:28:33 -64.241654 6.940022 BFGS: 74 15:28:33 -63.953489 6.798222 BFGS: 75 15:28:33 -63.673221 6.658941 BFGS: 76 15:28:33 -63.400616 6.521947 BFGS: 77 15:28:33 -63.135420 6.386982 BFGS: 78 15:28:33 -62.877336 6.253923 BFGS: 79 15:28:33 -62.626075 5.752384 BFGS: 80 15:28:33 -62.392898 5.628004 BFGS: 81 15:28:33 -62.165232 5.505772 BFGS: 82 15:28:33 -61.942998 5.565918 BFGS: 83 15:28:33 -61.718480 5.437463 BFGS: 84 15:28:33 -61.499383 5.310942 BFGS: 85 15:28:33 -61.285539 5.185939 BFGS: 86 15:28:33 -61.076854 5.062062 BFGS: 87 15:28:33 -60.872961 4.939488 BFGS: 88 15:28:33 -60.673689 4.817985 BFGS: 89 15:28:33 -60.478787 4.697407 BFGS: 90 15:28:33 -60.288024 4.577684 BFGS: 91 15:28:33 -60.101056 4.458780 BFGS: 92 15:28:33 -59.917585 4.340651 BFGS: 93 15:28:33 -59.737296 4.223355 BFGS: 94 15:28:33 -59.559793 4.106805 BFGS: 95 15:28:33 -59.384618 3.991291 BFGS: 96 15:28:33 -59.211371 3.876756 BFGS: 97 15:28:33 -59.039593 3.763282 BFGS: 98 15:28:33 -58.868752 3.651000 BFGS: 99 15:28:33 -58.698270 3.540059 BFGS: 100 15:28:33 -58.527600 3.430591 BFGS: 101 15:28:33 -58.356102 3.322766 BFGS: 102 15:28:33 -58.183190 3.216745 BFGS: 103 15:28:33 -58.008106 3.112713 BFGS: 104 15:28:33 -57.830167 3.046821 BFGS: 105 15:28:33 -57.648697 3.021653 BFGS: 106 15:28:33 -57.463008 2.994938 BFGS: 107 15:28:33 -57.272376 2.966453 BFGS: 108 15:28:33 -57.076131 2.935590 BFGS: 109 15:28:33 -56.873666 2.901921 BFGS: 110 15:28:33 -56.664398 2.865070 BFGS: 111 15:28:33 -56.447797 2.824708 BFGS: 112 15:28:33 -56.223464 2.780570 BFGS: 113 15:28:33 -55.991067 2.732458 BFGS: 114 15:28:33 -55.750400 2.680250 BFGS: 115 15:28:33 -55.501392 2.623899 BFGS: 116 15:28:33 -55.244104 2.563439 BFGS: 117 15:28:33 -54.978826 2.346946 BFGS: 118 15:28:33 -54.705540 2.279580 BFGS: 119 15:28:33 -54.425033 2.208587 BFGS: 120 15:28:33 -54.137793 2.134393 BFGS: 121 15:28:33 -53.844648 2.057336 BFGS: 122 15:28:33 -53.546457 1.977857 BFGS: 123 15:28:33 -53.244224 1.896391 BFGS: 124 15:28:33 -52.938934 1.813489 BFGS: 125 15:28:33 -52.631527 1.729737 BFGS: 126 15:28:33 -52.323182 1.645600 BFGS: 127 15:28:33 -52.014965 1.561593 BFGS: 128 15:28:33 -51.707896 1.478209 BFGS: 129 15:28:33 -51.402946 1.405661 BFGS: 130 15:28:33 -51.100948 1.381274 BFGS: 131 15:28:33 -50.802685 1.357911 BFGS: 132 15:28:33 -50.508756 1.335357 BFGS: 133 15:28:33 -50.219650 1.314429 BFGS: 134 15:28:33 -49.935679 1.305375 BFGS: 135 15:28:33 -49.657175 1.296577 BFGS: 136 15:28:33 -49.384327 1.287861 BFGS: 137 15:28:33 -49.117117 1.279105 BFGS: 138 15:28:33 -48.855585 1.270167 BFGS: 139 15:28:33 -48.599679 1.260840 BFGS: 140 15:28:33 -48.349213 1.251233 BFGS: 141 15:28:33 -48.104082 1.241155 BFGS: 142 15:28:33 -47.864109 1.230532 BFGS: 143 15:28:33 -47.629117 1.188019 BFGS: 144 15:28:33 -47.401548 1.176168 BFGS: 145 15:28:33 -47.178487 1.163605 BFGS: 146 15:28:33 -46.959698 1.150290 BFGS: 147 15:28:33 -46.744955 1.136150 BFGS: 148 15:28:34 -46.534099 1.121129 BFGS: 149 15:28:34 -46.326955 1.105290 BFGS: 150 15:28:34 -46.123420 1.088556 BFGS: 151 15:28:34 -45.923294 1.070916 BFGS: 152 15:28:34 -45.726352 1.052361 BFGS: 153 15:28:34 -45.532306 1.032892 BFGS: 154 15:28:34 -45.324850 1.014307 BFGS: 155 15:28:34 -45.169166 0.989637 BFGS: 156 15:28:34 -45.146344 0.959801 BFGS: 157 15:28:34 -45.124857 0.931377 BFGS: 158 15:28:34 -45.103441 0.904340 BFGS: 159 15:28:34 -45.082159 0.878618 BFGS: 160 15:28:34 -45.061089 0.854136 BFGS: 161 15:28:34 -45.040287 0.830828 BFGS: 162 15:28:34 -45.019813 0.808630 BFGS: 163 15:28:34 -44.999717 0.787484 BFGS: 164 15:28:34 -44.980051 0.767330 BFGS: 165 15:28:34 -44.960840 0.777926 BFGS: 166 15:28:34 -44.902234 0.730164 BFGS: 167 15:28:34 -44.890198 0.712335 BFGS: 168 15:28:34 -44.885851 0.703167 BFGS: 169 15:28:34 -44.888980 0.697290 BFGS: 170 15:28:34 -44.899104 0.692047 BFGS: 171 15:28:34 -44.915529 0.687340 BFGS: 172 15:28:34 -44.937378 0.683055 BFGS: 173 15:28:34 -44.963650 0.680307 BFGS: 174 15:28:34 -44.993294 0.691367 BFGS: 175 15:28:34 -45.025114 0.701396 BFGS: 176 15:28:34 -45.058150 0.710299 BFGS: 177 15:28:34 -45.091574 0.718068 BFGS: 178 15:28:34 -45.124551 0.724703 BFGS: 179 15:28:34 -45.156474 0.730226 BFGS: 180 15:28:34 -45.186962 0.734708 BFGS: 181 15:28:34 -45.215601 0.738247 BFGS: 182 15:28:34 -45.219956 0.739868 BFGS: 183 15:28:34 -45.244620 0.742140 BFGS: 184 15:28:34 -45.268685 0.743782 BFGS: 185 15:28:34 -45.292018 0.744864 BFGS: 186 15:28:34 -45.314613 0.754109 BFGS: 187 15:28:34 -45.336384 0.771313 BFGS: 188 15:28:34 -45.357221 0.788647 BFGS: 189 15:28:34 -45.376868 0.744627 BFGS: 190 15:28:34 -45.419331 0.817769 BFGS: 191 15:28:34 -45.447814 0.743316 BFGS: 192 15:28:34 -45.486837 0.745970 BFGS: 193 15:28:34 -45.525927 0.762708 BFGS: 194 15:28:34 -45.565044 0.779595 BFGS: 195 15:28:34 -45.604148 0.796665 BFGS: 196 15:28:34 -45.643477 0.939695 BFGS: 197 15:28:34 -45.672930 0.830654 BFGS: 198 15:28:34 -45.709769 0.848337 BFGS: 199 15:28:34 -45.746780 0.866381 BFGS: 200 15:28:34 -45.783919 0.884830 BFGS: 201 15:28:34 -45.821240 1.042612 BFGS: 202 15:28:34 -45.851942 0.922458 BFGS: 203 15:28:34 -45.887782 0.942245 BFGS: 204 15:28:34 -45.923787 0.962625 BFGS: 205 15:28:34 -45.959914 0.983644 BFGS: 206 15:28:34 -45.995949 1.158476 BFGS: 207 15:28:34 -46.027156 1.156800 BFGS: 208 15:28:34 -46.058966 1.049804 BFGS: 209 15:28:34 -46.093934 1.206659 BFGS: 210 15:28:34 -46.125471 1.031652 BFGS: 211 15:28:34 -46.160260 1.056385 BFGS: 212 15:28:34 -46.195190 1.082088 BFGS: 213 15:28:34 -46.230249 1.108780 BFGS: 214 15:28:34 -46.265377 1.136483 BFGS: 215 15:28:34 -46.300514 1.165209 BFGS: 216 15:28:34 -46.335575 1.194950 BFGS: 217 15:28:34 -46.370301 1.468255 BFGS: 218 15:28:34 -46.400582 1.255831 BFGS: 219 15:28:34 -46.432698 1.287792 BFGS: 220 15:28:34 -46.464655 1.320346 BFGS: 221 15:28:34 -46.496350 1.353177 BFGS: 222 15:28:34 -46.527576 1.386061 BFGS: 223 15:28:34 -46.558176 1.417863 BFGS: 224 15:28:34 -46.587731 1.447910 BFGS: 225 15:28:34 -46.615637 1.475284 BFGS: 226 15:28:34 -46.641256 1.498165 BFGS: 227 15:28:34 -46.663378 1.515342 BFGS: 228 15:28:34 -46.680881 1.524938 BFGS: 229 15:28:34 -46.692370 1.525446 BFGS: 230 15:28:34 -46.696364 1.515691 BFGS: 231 15:28:34 -46.691853 1.495306 BFGS: 232 15:28:34 -46.678321 1.464880 BFGS: 233 15:28:34 -46.655835 1.425844 BFGS: 234 15:28:34 -46.624935 1.380062 BFGS: 235 15:28:34 -46.586357 1.329360 BFGS: 236 15:28:34 -46.540765 1.275512 BFGS: 237 15:28:34 -46.488710 1.219757 BFGS: 238 15:28:34 -46.430735 1.162849 BFGS: 239 15:28:34 -46.366923 1.105992 BFGS: 240 15:28:34 -46.297394 1.049426 BFGS: 241 15:28:34 -46.222110 0.993513 BFGS: 242 15:28:34 -46.141914 0.939245 BFGS: 243 15:28:34 -46.060325 0.888710 BFGS: 244 15:28:34 -45.977896 0.841784 BFGS: 245 15:28:34 -45.895235 0.798293 BFGS: 246 15:28:34 -45.812910 0.758037 BFGS: 247 15:28:34 -45.731404 0.720784 BFGS: 248 15:28:34 -45.651048 0.686109 BFGS: 249 15:28:34 -45.571745 0.654115 BFGS: 250 15:28:34 -45.493107 0.624291 BFGS: 251 15:28:34 -45.414234 0.816250 BFGS: 252 15:28:34 -45.281700 0.565892 BFGS: 253 15:28:34 -45.186432 0.752392 BFGS: 254 15:28:34 -45.048004 0.719806 BFGS: 255 15:28:34 -44.912550 0.483302 BFGS: 256 15:28:34 -44.819918 0.459725 BFGS: 257 15:28:34 -44.715482 0.442224 BFGS: 258 15:28:34 -44.603466 0.435117 BFGS: 259 15:28:34 -44.486485 0.428187 BFGS: 260 15:28:34 -44.366203 0.421362 BFGS: 261 15:28:34 -44.243409 0.529493 BFGS: 262 15:28:34 -44.101937 0.407628 BFGS: 263 15:28:34 -43.977108 0.398635 BFGS: 264 15:28:34 -43.848441 0.459786 BFGS: 265 15:28:34 -43.702875 0.381202 BFGS: 266 15:28:34 -43.569986 0.370595 BFGS: 267 15:28:34 -43.433219 0.360090 BFGS: 268 15:28:34 -43.293707 0.349584 BFGS: 269 15:28:34 -43.151787 0.407292 BFGS: 270 15:28:34 -42.998195 0.329272 BFGS: 271 15:28:34 -42.850774 0.317224 BFGS: 272 15:28:34 -42.700669 0.305416 BFGS: 273 15:28:34 -42.548538 0.293756 BFGS: 274 15:28:34 -42.394832 0.282229 BFGS: 275 15:28:34 -42.239861 0.270825 BFGS: 276 15:28:34 -42.083859 0.259533 BFGS: 277 15:28:34 -41.926981 0.248346 BFGS: 278 15:28:34 -41.769323 0.237256 BFGS: 279 15:28:34 -41.611056 0.226194 BFGS: 280 15:28:34 -41.452016 0.215228 BFGS: 281 15:28:34 -41.295183 0.204598 BFGS: 282 15:28:34 -41.142627 0.194362 BFGS: 283 15:28:34 -40.994315 0.184500 BFGS: 284 15:28:34 -40.850241 0.174999 BFGS: 285 15:28:34 -40.710447 0.165847 BFGS: 286 15:28:34 -40.575010 0.157035 BFGS: 287 15:28:34 -40.444064 0.148558 BFGS: 288 15:28:34 -40.317801 0.140413 BFGS: 289 15:28:34 -40.196485 0.132600 BFGS: 290 15:28:34 -40.080444 0.126281 BFGS: 291 15:28:34 -39.970091 0.133366 BFGS: 292 15:28:34 -39.865884 0.140034 BFGS: 293 15:28:34 -39.768290 0.146260 BFGS: 294 15:28:34 -39.677714 0.152029 BFGS: 295 15:28:34 -39.594427 0.157330 BFGS: 296 15:28:34 -39.518501 0.162166 BFGS: 297 15:28:34 -39.449810 0.166546 BFGS: 298 15:28:34 -39.388064 0.170486 BFGS: 299 15:28:34 -39.332853 0.174004 BFGS: 300 15:28:34 -39.283716 0.177120 BFGS: 301 15:28:34 -39.240165 0.179853 BFGS: 302 15:28:34 -39.201732 0.182219 BFGS: 303 15:28:34 -39.167962 0.184229 BFGS: 304 15:28:34 -39.138455 0.185895 BFGS: 305 15:28:34 -39.112836 0.187225 BFGS: 306 15:28:34 -39.090781 0.188223 BFGS: 307 15:28:34 -39.071994 0.188891 BFGS: 308 15:28:34 -39.056219 0.189341 BFGS: 309 15:28:34 -39.043226 0.195515 BFGS: 310 15:28:34 -39.032815 0.201194 BFGS: 311 15:28:34 -39.024798 0.206372 BFGS: 312 15:28:34 -39.018962 0.211026 BFGS: 313 15:28:34 -39.015296 0.215176 BFGS: 314 15:28:34 -39.013568 0.218796 BFGS: 315 15:28:34 -39.013655 0.221875 BFGS: 316 15:28:34 -39.015436 0.224401 BFGS: 317 15:28:34 -39.018797 0.226366 BFGS: 318 15:28:35 -39.023625 0.227759 BFGS: 319 15:28:35 -39.029818 0.228570 BFGS: 320 15:28:35 -39.037271 0.228785 BFGS: 321 15:28:35 -39.045883 0.228394 BFGS: 322 15:28:35 -39.055557 0.227385 BFGS: 323 15:28:35 -39.066194 0.225746 BFGS: 324 15:28:35 -39.077695 0.223463 BFGS: 325 15:28:35 -39.089964 0.220524 BFGS: 326 15:28:35 -39.102902 0.216910 BFGS: 327 15:28:35 -39.116587 0.212607 BFGS: 328 15:28:35 -39.130896 0.207563 BFGS: 329 15:28:35 -39.145548 0.201791 BFGS: 330 15:28:35 -39.160443 0.195259 BFGS: 331 15:28:35 -39.175472 0.187944 BFGS: 332 15:28:35 -39.190528 0.179807 BFGS: 333 15:28:35 -39.205493 0.170805 BFGS: 334 15:28:35 -39.220238 0.160883 BFGS: 335 15:28:35 -39.234630 0.149970 BFGS: 336 15:28:35 -39.248515 0.137971 BFGS: 337 15:28:35 -39.261708 0.124755 BFGS: 338 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15:29:27 -39.344961 0.005274 BFGS: 9802 15:29:27 -39.353640 0.004543 BFGS: 9803 15:29:27 -39.407564 0.032898 BFGS: 9804 15:29:27 -39.360182 0.003989 BFGS: 9805 15:29:27 -39.365309 0.003556 BFGS: 9806 15:29:27 -39.407361 0.032879 BFGS: 9807 15:29:27 -39.369337 0.029592 BFGS: 9808 15:29:27 -39.255196 0.012794 BFGS: 9809 15:29:27 -39.289604 0.009922 BFGS: 9810 15:29:27 -39.403918 0.032582 BFGS: 9811 15:29:27 -39.316248 0.007689 BFGS: 9812 15:29:27 -39.332971 0.006283 BFGS: 9813 15:29:27 -39.407817 0.032919 BFGS: 9814 15:29:27 -39.344960 0.005274 BFGS: 9815 15:29:27 -39.353640 0.004543 BFGS: 9816 15:29:27 -39.407562 0.032898 BFGS: 9817 15:29:27 -39.360182 0.003989 BFGS: 9818 15:29:27 -39.365308 0.003556 BFGS: 9819 15:29:27 -39.407364 0.032879 BFGS: 9820 15:29:27 -39.369337 0.029592 BFGS: 9821 15:29:27 -39.255196 0.012794 BFGS: 9822 15:29:27 -39.289604 0.009922 BFGS: 9823 15:29:27 -39.403920 0.032582 BFGS: 9824 15:29:27 -39.316248 0.007689 BFGS: 9825 15:29:27 -39.332971 0.006283 BFGS: 9826 15:29:27 -39.407816 0.032919 BFGS: 9827 15:29:27 -39.344960 0.005274 BFGS: 9828 15:29:27 -39.353640 0.004543 BFGS: 9829 15:29:27 -39.407562 0.032897 BFGS: 9830 15:29:27 -39.360182 0.003989 BFGS: 9831 15:29:27 -39.365308 0.003556 BFGS: 9832 15:29:27 -39.407365 0.032879 BFGS: 9833 15:29:27 -39.369337 0.029592 BFGS: 9834 15:29:27 -39.255193 0.012794 BFGS: 9835 15:29:27 -39.289602 0.009922 BFGS: 9836 15:29:27 -39.403921 0.032582 BFGS: 9837 15:29:27 -39.316247 0.007689 BFGS: 9838 15:29:27 -39.332971 0.006283 BFGS: 9839 15:29:27 -39.407817 0.032919 BFGS: 9840 15:29:27 -39.344960 0.005274 BFGS: 9841 15:29:27 -39.353640 0.004543 BFGS: 9842 15:29:27 -39.407563 0.032898 BFGS: 9843 15:29:27 -39.360182 0.003989 BFGS: 9844 15:29:27 -39.365308 0.003556 BFGS: 9845 15:29:27 -39.407358 0.032879 BFGS: 9846 15:29:27 -39.369337 0.029592 BFGS: 9847 15:29:27 -39.255197 0.012794 BFGS: 9848 15:29:27 -39.289604 0.009922 BFGS: 9849 15:29:27 -39.403919 0.032582 BFGS: 9850 15:29:27 -39.316248 0.007689 BFGS: 9851 15:29:27 -39.332971 0.006283 BFGS: 9852 15:29:27 -39.407816 0.032919 BFGS: 9853 15:29:27 -39.344960 0.005274 BFGS: 9854 15:29:27 -39.353640 0.004543 BFGS: 9855 15:29:27 -39.407562 0.032898 BFGS: 9856 15:29:27 -39.360182 0.003989 BFGS: 9857 15:29:27 -39.365308 0.003556 BFGS: 9858 15:29:27 -39.407362 0.032879 BFGS: 9859 15:29:27 -39.369337 0.029592 BFGS: 9860 15:29:27 -39.255195 0.012794 BFGS: 9861 15:29:27 -39.289603 0.009922 BFGS: 9862 15:29:27 -39.403918 0.032582 BFGS: 9863 15:29:27 -39.316247 0.007689 BFGS: 9864 15:29:27 -39.332970 0.006283 BFGS: 9865 15:29:27 -39.407818 0.032919 BFGS: 9866 15:29:27 -39.344960 0.005274 BFGS: 9867 15:29:27 -39.353640 0.004543 BFGS: 9868 15:29:27 -39.407564 0.032898 BFGS: 9869 15:29:27 -39.360182 0.003989 BFGS: 9870 15:29:27 -39.365309 0.003556 BFGS: 9871 15:29:27 -39.407359 0.032879 BFGS: 9872 15:29:27 -39.369337 0.029592 BFGS: 9873 15:29:27 -39.255196 0.012794 BFGS: 9874 15:29:27 -39.289604 0.009922 BFGS: 9875 15:29:27 -39.403918 0.032582 BFGS: 9876 15:29:27 -39.316248 0.007689 BFGS: 9877 15:29:27 -39.332971 0.006283 BFGS: 9878 15:29:27 -39.407816 0.032918 BFGS: 9879 15:29:27 -39.344960 0.005274 BFGS: 9880 15:29:27 -39.353640 0.004543 BFGS: 9881 15:29:27 -39.407562 0.032898 BFGS: 9882 15:29:27 -39.360182 0.003989 BFGS: 9883 15:29:27 -39.365308 0.003556 BFGS: 9884 15:29:27 -39.407364 0.032879 BFGS: 9885 15:29:27 -39.369337 0.029592 BFGS: 9886 15:29:27 -39.255194 0.012794 BFGS: 9887 15:29:27 -39.289603 0.009922 BFGS: 9888 15:29:27 -39.403921 0.032582 BFGS: 9889 15:29:27 -39.316247 0.007689 BFGS: 9890 15:29:27 -39.332971 0.006283 BFGS: 9891 15:29:27 -39.407816 0.032919 BFGS: 9892 15:29:27 -39.344960 0.005274 BFGS: 9893 15:29:27 -39.353640 0.004543 BFGS: 9894 15:29:27 -39.407562 0.032897 BFGS: 9895 15:29:27 -39.360182 0.003989 BFGS: 9896 15:29:27 -39.365308 0.003556 BFGS: 9897 15:29:27 -39.407364 0.032879 BFGS: 9898 15:29:27 -39.369337 0.029592 BFGS: 9899 15:29:27 -39.255194 0.012794 BFGS: 9900 15:29:27 -39.289603 0.009922 BFGS: 9901 15:29:27 -39.403919 0.032582 BFGS: 9902 15:29:27 -39.316247 0.007689 BFGS: 9903 15:29:27 -39.332970 0.006283 BFGS: 9904 15:29:27 -39.407818 0.032919 BFGS: 9905 15:29:27 -39.344960 0.005274 BFGS: 9906 15:29:27 -39.353640 0.004543 BFGS: 9907 15:29:27 -39.407565 0.032898 BFGS: 9908 15:29:27 -39.360182 0.003989 BFGS: 9909 15:29:27 -39.365309 0.003556 BFGS: 9910 15:29:27 -39.407360 0.032879 BFGS: 9911 15:29:27 -39.369337 0.029592 BFGS: 9912 15:29:27 -39.255196 0.012794 BFGS: 9913 15:29:27 -39.289604 0.009922 BFGS: 9914 15:29:27 -39.403919 0.032582 BFGS: 9915 15:29:27 -39.316248 0.007689 BFGS: 9916 15:29:27 -39.332971 0.006283 BFGS: 9917 15:29:27 -39.407815 0.032918 BFGS: 9918 15:29:27 -39.344960 0.005274 BFGS: 9919 15:29:28 -39.353640 0.004543 BFGS: 9920 15:29:28 -39.407565 0.032897 BFGS: 9921 15:29:28 -39.360182 0.003989 BFGS: 9922 15:29:28 -39.365309 0.003556 BFGS: 9923 15:29:28 -39.407360 0.032879 BFGS: 9924 15:29:28 -39.369337 0.029592 BFGS: 9925 15:29:28 -39.255196 0.012794 BFGS: 9926 15:29:28 -39.289604 0.009922 BFGS: 9927 15:29:28 -39.403919 0.032582 BFGS: 9928 15:29:28 -39.316247 0.007689 BFGS: 9929 15:29:28 -39.332971 0.006283 BFGS: 9930 15:29:28 -39.407817 0.032919 BFGS: 9931 15:29:28 -39.344960 0.005274 BFGS: 9932 15:29:28 -39.353640 0.004543 BFGS: 9933 15:29:28 -39.407563 0.032898 BFGS: 9934 15:29:28 -39.360182 0.003989 BFGS: 9935 15:29:28 -39.365308 0.003556 BFGS: 9936 15:29:28 -39.407359 0.032879 BFGS: 9937 15:29:28 -39.369337 0.029592 BFGS: 9938 15:29:28 -39.255194 0.012794 BFGS: 9939 15:29:28 -39.289603 0.009922 BFGS: 9940 15:29:28 -39.403916 0.032582 BFGS: 9941 15:29:28 -39.316246 0.007689 BFGS: 9942 15:29:28 -39.332969 0.006283 BFGS: 9943 15:29:28 -39.407818 0.032919 BFGS: 9944 15:29:28 -39.344959 0.005274 BFGS: 9945 15:29:28 -39.353640 0.004543 BFGS: 9946 15:29:28 -39.407567 0.032898 BFGS: 9947 15:29:28 -39.360182 0.003989 BFGS: 9948 15:29:28 -39.365309 0.003556 BFGS: 9949 15:29:28 -39.407361 0.032879 BFGS: 9950 15:29:28 -39.369337 0.029592 BFGS: 9951 15:29:28 -39.255196 0.012794 BFGS: 9952 15:29:28 -39.289604 0.009922 BFGS: 9953 15:29:28 -39.403920 0.032582 BFGS: 9954 15:29:28 -39.316248 0.007689 BFGS: 9955 15:29:28 -39.332971 0.006283 BFGS: 9956 15:29:28 -39.407818 0.032919 BFGS: 9957 15:29:28 -39.344961 0.005274 BFGS: 9958 15:29:28 -39.353640 0.004543 BFGS: 9959 15:29:28 -39.407564 0.032898 BFGS: 9960 15:29:28 -39.360182 0.003989 BFGS: 9961 15:29:28 -39.365309 0.003556 BFGS: 9962 15:29:28 -39.407361 0.032879 BFGS: 9963 15:29:28 -39.369337 0.029592 BFGS: 9964 15:29:28 -39.255196 0.012794 BFGS: 9965 15:29:28 -39.289604 0.009922 BFGS: 9966 15:29:28 -39.403918 0.032582 BFGS: 9967 15:29:28 -39.316247 0.007689 BFGS: 9968 15:29:28 -39.332970 0.006283 BFGS: 9969 15:29:28 -39.407816 0.032919 BFGS: 9970 15:29:28 -39.344960 0.005274 BFGS: 9971 15:29:28 -39.353640 0.004543 BFGS: 9972 15:29:28 -39.407565 0.032898 BFGS: 9973 15:29:28 -39.360182 0.003989 BFGS: 9974 15:29:28 -39.365309 0.003556 BFGS: 9975 15:29:28 -39.407360 0.032879 BFGS: 9976 15:29:28 -39.369337 0.029592 BFGS: 9977 15:29:28 -39.255195 0.012794 BFGS: 9978 15:29:28 -39.289603 0.009922 BFGS: 9979 15:29:28 -39.403922 0.032582 BFGS: 9980 15:29:28 -39.316248 0.007689 BFGS: 9981 15:29:28 -39.332971 0.006283 BFGS: 9982 15:29:28 -39.407817 0.032919 BFGS: 9983 15:29:28 -39.344961 0.005273 BFGS: 9984 15:29:28 -39.353641 0.004543 BFGS: 9985 15:29:28 -39.407566 0.032898 BFGS: 9986 15:29:28 -39.360183 0.003989 BFGS: 9987 15:29:28 -39.365309 0.003556 BFGS: 9988 15:29:28 -39.407363 0.032879 BFGS: 9989 15:29:28 -39.369338 0.029592 BFGS: 9990 15:29:28 -39.255199 0.012793 BFGS: 9991 15:29:28 -39.289606 0.009922 BFGS: 9992 15:29:28 -39.403918 0.032582 BFGS: 9993 15:29:28 -39.316249 0.007688 BFGS: 9994 15:29:28 -39.332971 0.006283 BFGS: 9995 15:29:28 -39.407818 0.032919 BFGS: 9996 15:29:28 -39.344961 0.005273 BFGS: 9997 15:29:28 -39.353641 0.004543 BFGS: 9998 15:29:28 -39.407564 0.032898 BFGS: 9999 15:29:28 -39.360183 0.003989 BFGS: 10000 15:29:28 -39.365309 0.003556 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 9.989886195108144e-09 eV/Angstrom Maximum stress component: 9.391229298084765e-06 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[9.99999997e-01 0.00000000e+00 7.49999993e-01] [2.92442670e-09 2.12799805e-32 2.50000007e-01] [4.99999997e-01 5.00000000e-01 7.49999993e-01] [5.00000003e-01 5.00000000e-01 2.50000007e-01]] cellpar = Cell([[26.066526811710734, -1.514865596028292e-18, -1.0927457710805994], [-6.731263964950795e-17, 15.059917150427388, -2.5362192042123167e-16], [-17.118913776695276, -1.2683680161727704e-16, 6.872001483915245]]) forces = [[-8.45869928e-09 -1.99642342e-25 9.98988620e-09] [ 8.45869928e-09 1.99642342e-25 -9.98988620e-09] [-8.45869928e-09 -1.99642342e-25 9.98988620e-09] [ 8.45869928e-09 1.99642342e-25 -9.98988620e-09]] stress = [ 9.39117383e-06 9.31862306e-06 9.39122930e-06 -2.18491612e-23 -1.17482829e-09 2.96168577e-23] energy per atom = -9.841327258107903 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.18473196 0. 0.08877069]] spacegroup = 12 cell = [[4.8144, 0, 0], [0, 3.9311, 0], [-3.7136218422721, 0, 2.9154221825663]] ========================================= Step Time Energy fmax BFGS: 0 15:29:29 -116.717234 110.919906 BFGS: 1 15:29:29 -116.819879 111.974697 BFGS: 2 15:29:29 -117.501965 99.137546 BFGS: 3 15:29:29 -117.353003 94.071719 BFGS: 4 15:29:29 -117.082238 89.392987 BFGS: 5 15:29:29 -116.679005 85.065479 BFGS: 6 15:29:29 -116.153413 81.048592 BFGS: 7 15:29:29 -115.524932 77.305565 BFGS: 8 15:29:29 -114.825335 71.204430 BFGS: 9 15:29:29 -114.031012 68.165950 BFGS: 10 15:29:29 -113.233166 67.907778 BFGS: 11 15:29:29 -112.489984 62.694461 BFGS: 12 15:29:29 -111.704086 60.287444 BFGS: 13 15:29:29 -110.933064 58.040533 BFGS: 14 15:29:29 -110.181195 55.937477 BFGS: 15 15:29:29 -109.451715 53.964173 BFGS: 16 15:29:29 -108.746920 52.108395 BFGS: 17 15:29:29 -108.068374 50.359152 BFGS: 18 15:29:29 -107.416747 48.706701 BFGS: 19 15:29:29 -106.792363 47.142445 BFGS: 20 15:29:29 -106.194840 45.658654 BFGS: 21 15:29:29 -105.623317 44.248468 BFGS: 22 15:29:29 -105.076557 42.905757 BFGS: 23 15:29:29 -104.552929 41.625185 BFGS: 24 15:29:29 -104.050369 40.401966 BFGS: 25 15:29:29 -103.566670 39.231806 BFGS: 26 15:29:29 -103.099333 38.110833 BFGS: 27 15:29:29 -102.645812 37.035851 BFGS: 28 15:29:29 -102.203352 36.003518 BFGS: 29 15:29:29 -101.769203 35.011324 BFGS: 30 15:29:29 -101.340633 32.667296 BFGS: 31 15:29:29 -100.930599 31.778356 BFGS: 32 15:29:29 -100.522379 30.916618 BFGS: 33 15:29:29 -100.113541 30.080918 BFGS: 34 15:29:29 -99.701439 29.269937 BFGS: 35 15:29:29 -99.283582 28.532880 BFGS: 36 15:29:29 -98.857620 29.156226 BFGS: 37 15:29:29 -98.312895 28.391379 BFGS: 38 15:29:29 -97.763522 26.332745 BFGS: 39 15:29:29 -97.235384 25.621828 BFGS: 40 15:29:29 -96.699822 24.924811 BFGS: 41 15:29:29 -96.156423 26.201354 BFGS: 42 15:29:29 -95.437748 23.501605 BFGS: 43 15:29:29 -94.780177 22.808890 BFGS: 44 15:29:29 -94.128783 22.139112 BFGS: 45 15:29:29 -93.483180 21.491258 BFGS: 46 15:29:29 -92.843107 20.864572 BFGS: 47 15:29:29 -92.208449 20.258253 BFGS: 48 15:29:29 -91.579180 19.671714 BFGS: 49 15:29:29 -90.955397 19.104302 BFGS: 50 15:29:29 -90.337161 18.555410 BFGS: 51 15:29:29 -89.724664 18.024526 BFGS: 52 15:29:29 -89.118133 17.511137 BFGS: 53 15:29:29 -88.517690 17.014707 BFGS: 54 15:29:29 -87.923571 16.534672 BFGS: 55 15:29:29 -87.335995 16.070632 BFGS: 56 15:29:29 -86.755162 15.622144 BFGS: 57 15:29:29 -86.181285 15.188598 BFGS: 58 15:29:29 -85.614516 14.769605 BFGS: 59 15:29:29 -85.054991 14.364689 BFGS: 60 15:29:29 -84.502849 13.973340 BFGS: 61 15:29:29 -83.958163 13.595078 BFGS: 62 15:29:29 -83.421070 13.229492 BFGS: 63 15:29:29 -82.891568 12.876092 BFGS: 64 15:29:29 -82.369699 12.534430 BFGS: 65 15:29:29 -81.855457 12.204058 BFGS: 66 15:29:29 -81.348795 11.884528 BFGS: 67 15:29:29 -80.849706 11.575519 BFGS: 68 15:29:29 -80.358082 11.276605 BFGS: 69 15:29:29 -79.873852 10.987314 BFGS: 70 15:29:29 -79.396916 10.707314 BFGS: 71 15:29:29 -78.927160 10.436190 BFGS: 72 15:29:29 -78.464437 10.173617 BFGS: 73 15:29:29 -78.008625 9.919173 BFGS: 74 15:29:29 -77.559531 9.672601 BFGS: 75 15:29:29 -77.117062 9.728697 BFGS: 76 15:29:29 -76.668970 9.480916 BFGS: 77 15:29:29 -76.227925 9.240935 BFGS: 78 15:29:29 -75.793710 9.008438 BFGS: 79 15:29:29 -75.366127 8.783062 BFGS: 80 15:29:29 -74.944939 8.564497 BFGS: 81 15:29:29 -74.529901 8.352545 BFGS: 82 15:29:29 -74.120834 8.146931 BFGS: 83 15:29:29 -73.717501 7.947346 BFGS: 84 15:29:29 -73.319724 7.753570 BFGS: 85 15:29:29 -72.927306 7.565313 BFGS: 86 15:29:29 -72.539954 7.382479 BFGS: 87 15:29:29 -72.157598 7.204733 BFGS: 88 15:29:29 -71.780006 7.031933 BFGS: 89 15:29:29 -71.407007 6.863826 BFGS: 90 15:29:29 -71.038374 6.700455 BFGS: 91 15:29:29 -70.674010 6.541505 BFGS: 92 15:29:29 -70.313745 6.386822 BFGS: 93 15:29:29 -69.957425 6.113683 BFGS: 94 15:29:29 -69.607624 5.968220 BFGS: 95 15:29:29 -69.261438 5.826584 BFGS: 96 15:29:29 -68.918742 5.688648 BFGS: 97 15:29:30 -68.579410 5.554298 BFGS: 98 15:29:30 -68.243373 5.423421 BFGS: 99 15:29:30 -67.910510 5.295904 BFGS: 100 15:29:30 -67.580753 5.288625 BFGS: 101 15:29:30 -67.251157 5.050307 BFGS: 102 15:29:30 -66.927048 4.932288 BFGS: 103 15:29:30 -66.605798 4.817274 BFGS: 104 15:29:30 -66.287315 4.705172 BFGS: 105 15:29:30 -65.971592 4.595898 BFGS: 106 15:29:30 -65.658564 4.489320 BFGS: 107 15:29:30 -65.348134 4.385483 BFGS: 108 15:29:30 -65.040414 4.284070 BFGS: 109 15:29:30 -64.735190 4.185332 BFGS: 110 15:29:30 -64.432439 4.089124 BFGS: 111 15:29:30 -64.132254 3.995237 BFGS: 112 15:29:30 -63.834506 3.903653 BFGS: 113 15:29:30 -63.539155 3.814485 BFGS: 114 15:29:30 -63.246234 3.727536 BFGS: 115 15:29:30 -62.955726 3.642718 BFGS: 116 15:29:30 -62.667574 3.560038 BFGS: 117 15:29:30 -62.381792 3.479408 BFGS: 118 15:29:30 -62.098392 3.400766 BFGS: 119 15:29:30 -61.817309 3.324078 BFGS: 120 15:29:30 -61.538633 3.317344 BFGS: 121 15:29:30 -61.260741 3.115488 BFGS: 122 15:29:30 -60.987597 3.105183 BFGS: 123 15:29:30 -60.715674 2.975356 BFGS: 124 15:29:30 -60.447106 2.907829 BFGS: 125 15:29:30 -60.180828 2.841980 BFGS: 126 15:29:30 -59.916719 2.837697 BFGS: 127 15:29:30 -59.653660 2.715155 BFGS: 128 15:29:30 -59.393836 2.654093 BFGS: 129 15:29:30 -59.136208 2.594518 BFGS: 130 15:29:30 -58.880762 2.536392 BFGS: 131 15:29:30 -58.627499 2.479639 BFGS: 132 15:29:30 -58.376379 2.424261 BFGS: 133 15:29:30 -58.127386 2.370248 BFGS: 134 15:29:30 -57.880464 2.375860 BFGS: 135 15:29:30 -57.634422 2.265946 BFGS: 136 15:29:30 -57.391336 2.215745 BFGS: 137 15:29:30 -57.150319 2.166737 BFGS: 138 15:29:30 -56.911350 2.118893 BFGS: 139 15:29:30 -56.674407 2.072179 BFGS: 140 15:29:30 -56.439484 2.026563 BFGS: 141 15:29:30 -56.206549 1.982017 BFGS: 142 15:29:30 -55.975784 2.047812 BFGS: 143 15:29:30 -55.743003 1.895929 BFGS: 144 15:29:30 -55.514146 1.910495 BFGS: 145 15:29:30 -55.285974 1.764098 BFGS: 146 15:29:30 -55.061508 1.724913 BFGS: 147 15:29:30 -54.838970 1.686624 BFGS: 148 15:29:30 -54.618354 1.649202 BFGS: 149 15:29:30 -54.399621 1.612628 BFGS: 150 15:29:30 -54.182658 1.652864 BFGS: 151 15:29:30 -53.965493 1.541883 BFGS: 152 15:29:30 -53.751373 1.507742 BFGS: 153 15:29:30 -53.538971 1.549359 BFGS: 154 15:29:30 -53.326410 1.441666 BFGS: 155 15:29:30 -53.116807 1.409760 BFGS: 156 15:29:30 -52.908849 1.452525 BFGS: 157 15:29:30 -52.700679 1.421593 BFGS: 158 15:29:30 -52.494437 1.318035 BFGS: 159 15:29:30 -52.290981 1.288812 BFGS: 160 15:29:30 -52.089218 1.260207 BFGS: 161 15:29:30 -51.889121 1.232202 BFGS: 162 15:29:30 -51.690717 1.204781 BFGS: 163 15:29:30 -51.493736 1.249400 BFGS: 164 15:29:30 -51.296704 1.151618 BFGS: 165 15:29:30 -51.102323 1.125892 BFGS: 166 15:29:30 -50.909520 1.100689 BFGS: 167 15:29:30 -50.718265 1.075997 BFGS: 168 15:29:30 -50.528534 1.051804 BFGS: 169 15:29:30 -50.340361 1.028031 BFGS: 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-39.710265 0.000003 BFGS: 9812 15:30:19 -39.710298 0.000007 BFGS: 9813 15:30:19 -39.710265 0.000003 BFGS: 9814 15:30:19 -39.710265 0.000003 BFGS: 9815 15:30:19 -39.710298 0.000007 BFGS: 9816 15:30:19 -39.710265 0.000003 BFGS: 9817 15:30:19 -39.710266 0.000003 BFGS: 9818 15:30:19 -39.710265 0.000003 BFGS: 9819 15:30:19 -39.710298 0.000007 BFGS: 9820 15:30:19 -39.710265 0.000003 BFGS: 9821 15:30:19 -39.710298 0.000007 BFGS: 9822 15:30:19 -39.710265 0.000003 BFGS: 9823 15:30:19 -39.710265 0.000003 BFGS: 9824 15:30:19 -39.710298 0.000007 BFGS: 9825 15:30:19 -39.710265 0.000003 BFGS: 9826 15:30:19 -39.710266 0.000003 BFGS: 9827 15:30:19 -39.710265 0.000003 BFGS: 9828 15:30:19 -39.710298 0.000007 BFGS: 9829 15:30:19 -39.710265 0.000003 BFGS: 9830 15:30:19 -39.710298 0.000007 BFGS: 9831 15:30:19 -39.710265 0.000003 BFGS: 9832 15:30:19 -39.710266 0.000003 BFGS: 9833 15:30:19 -39.710298 0.000007 BFGS: 9834 15:30:19 -39.710265 0.000003 BFGS: 9835 15:30:19 -39.710266 0.000003 BFGS: 9836 15:30:19 -39.710297 0.000007 BFGS: 9837 15:30:19 -39.710265 0.000003 BFGS: 9838 15:30:19 -39.710298 0.000007 BFGS: 9839 15:30:19 -39.710265 0.000003 BFGS: 9840 15:30:19 -39.710266 0.000003 BFGS: 9841 15:30:19 -39.710266 0.000003 BFGS: 9842 15:30:19 -39.710298 0.000007 BFGS: 9843 15:30:19 -39.710265 0.000003 BFGS: 9844 15:30:19 -39.710266 0.000003 BFGS: 9845 15:30:19 -39.710297 0.000007 BFGS: 9846 15:30:19 -39.710265 0.000003 BFGS: 9847 15:30:19 -39.710298 0.000007 BFGS: 9848 15:30:19 -39.710265 0.000003 BFGS: 9849 15:30:19 -39.710266 0.000003 BFGS: 9850 15:30:19 -39.710266 0.000003 BFGS: 9851 15:30:19 -39.710297 0.000007 BFGS: 9852 15:30:19 -39.710265 0.000003 BFGS: 9853 15:30:19 -39.710266 0.000003 BFGS: 9854 15:30:19 -39.710297 0.000007 BFGS: 9855 15:30:19 -39.710265 0.000003 BFGS: 9856 15:30:19 -39.710298 0.000007 BFGS: 9857 15:30:19 -39.710265 0.000003 BFGS: 9858 15:30:19 -39.710266 0.000003 BFGS: 9859 15:30:19 -39.710266 0.000003 BFGS: 9860 15:30:19 -39.710297 0.000007 BFGS: 9861 15:30:19 -39.710265 0.000003 BFGS: 9862 15:30:19 -39.710266 0.000003 BFGS: 9863 15:30:19 -39.710297 0.000007 BFGS: 9864 15:30:19 -39.710265 0.000003 BFGS: 9865 15:30:19 -39.710266 0.000003 BFGS: 9866 15:30:19 -39.710298 0.000007 BFGS: 9867 15:30:19 -39.710265 0.000003 BFGS: 9868 15:30:19 -39.710266 0.000003 BFGS: 9869 15:30:19 -39.710298 0.000007 BFGS: 9870 15:30:19 -39.710265 0.000003 BFGS: 9871 15:30:19 -39.710266 0.000003 BFGS: 9872 15:30:19 -39.710265 0.000003 BFGS: 9873 15:30:19 -39.710298 0.000007 BFGS: 9874 15:30:19 -39.710265 0.000003 BFGS: 9875 15:30:19 -39.710298 0.000007 BFGS: 9876 15:30:19 -39.710265 0.000003 BFGS: 9877 15:30:19 -39.710265 0.000003 BFGS: 9878 15:30:19 -39.710298 0.000007 BFGS: 9879 15:30:19 -39.710265 0.000003 BFGS: 9880 15:30:19 -39.710265 0.000003 BFGS: 9881 15:30:19 -39.710298 0.000007 BFGS: 9882 15:30:19 -39.710265 0.000003 BFGS: 9883 15:30:19 -39.710266 0.000003 BFGS: 9884 15:30:19 -39.710297 0.000007 BFGS: 9885 15:30:19 -39.710265 0.000003 BFGS: 9886 15:30:19 -39.710298 0.000007 BFGS: 9887 15:30:19 -39.710265 0.000003 BFGS: 9888 15:30:19 -39.710266 0.000003 BFGS: 9889 15:30:19 -39.710266 0.000003 BFGS: 9890 15:30:19 -39.710297 0.000007 BFGS: 9891 15:30:19 -39.710265 0.000003 BFGS: 9892 15:30:19 -39.710298 0.000007 BFGS: 9893 15:30:19 -39.710265 0.000003 BFGS: 9894 15:30:19 -39.710266 0.000003 BFGS: 9895 15:30:19 -39.710265 0.000003 BFGS: 9896 15:30:19 -39.710298 0.000007 BFGS: 9897 15:30:19 -39.710265 0.000003 BFGS: 9898 15:30:19 -39.710298 0.000007 BFGS: 9899 15:30:19 -39.710265 0.000003 BFGS: 9900 15:30:19 -39.710266 0.000003 BFGS: 9901 15:30:19 -39.710265 0.000003 BFGS: 9902 15:30:19 -39.710298 0.000007 BFGS: 9903 15:30:19 -39.710265 0.000003 BFGS: 9904 15:30:19 -39.710266 0.000003 BFGS: 9905 15:30:19 -39.710298 0.000007 BFGS: 9906 15:30:19 -39.710265 0.000003 BFGS: 9907 15:30:19 -39.710266 0.000003 BFGS: 9908 15:30:19 -39.710297 0.000007 BFGS: 9909 15:30:19 -39.710265 0.000003 BFGS: 9910 15:30:19 -39.710298 0.000007 BFGS: 9911 15:30:19 -39.710265 0.000003 BFGS: 9912 15:30:19 -39.710266 0.000003 BFGS: 9913 15:30:19 -39.710298 0.000007 BFGS: 9914 15:30:19 -39.710265 0.000003 BFGS: 9915 15:30:19 -39.710266 0.000003 BFGS: 9916 15:30:19 -39.710266 0.000003 BFGS: 9917 15:30:20 -39.710297 0.000007 BFGS: 9918 15:30:20 -39.710265 0.000003 BFGS: 9919 15:30:20 -39.710298 0.000007 BFGS: 9920 15:30:20 -39.710265 0.000003 BFGS: 9921 15:30:20 -39.710266 0.000003 BFGS: 9922 15:30:20 -39.710266 0.000003 BFGS: 9923 15:30:20 -39.710298 0.000007 BFGS: 9924 15:30:20 -39.710265 0.000003 BFGS: 9925 15:30:20 -39.710298 0.000007 BFGS: 9926 15:30:20 -39.710265 0.000003 BFGS: 9927 15:30:20 -39.710266 0.000003 BFGS: 9928 15:30:20 -39.710297 0.000007 BFGS: 9929 15:30:20 -39.710265 0.000003 BFGS: 9930 15:30:20 -39.710298 0.000007 BFGS: 9931 15:30:20 -39.710265 0.000003 BFGS: 9932 15:30:20 -39.710266 0.000003 BFGS: 9933 15:30:20 -39.710265 0.000003 BFGS: 9934 15:30:20 -39.710298 0.000007 BFGS: 9935 15:30:20 -39.710265 0.000003 BFGS: 9936 15:30:20 -39.710266 0.000003 BFGS: 9937 15:30:20 -39.710297 0.000007 BFGS: 9938 15:30:20 -39.710265 0.000003 BFGS: 9939 15:30:20 -39.710266 0.000003 BFGS: 9940 15:30:20 -39.710298 0.000007 BFGS: 9941 15:30:20 -39.710265 0.000003 BFGS: 9942 15:30:20 -39.710266 0.000003 BFGS: 9943 15:30:20 -39.710297 0.000007 BFGS: 9944 15:30:20 -39.710265 0.000003 BFGS: 9945 15:30:20 -39.710266 0.000003 BFGS: 9946 15:30:20 -39.710298 0.000007 BFGS: 9947 15:30:20 -39.710265 0.000003 BFGS: 9948 15:30:20 -39.710265 0.000003 BFGS: 9949 15:30:20 -39.710298 0.000007 BFGS: 9950 15:30:20 -39.710265 0.000003 BFGS: 9951 15:30:20 -39.710266 0.000003 BFGS: 9952 15:30:20 -39.710265 0.000003 BFGS: 9953 15:30:20 -39.710298 0.000007 BFGS: 9954 15:30:20 -39.710265 0.000003 BFGS: 9955 15:30:20 -39.710298 0.000007 BFGS: 9956 15:30:20 -39.710265 0.000003 BFGS: 9957 15:30:20 -39.710265 0.000003 BFGS: 9958 15:30:20 -39.710298 0.000007 BFGS: 9959 15:30:20 -39.710265 0.000003 BFGS: 9960 15:30:20 -39.710266 0.000003 BFGS: 9961 15:30:20 -39.710265 0.000003 BFGS: 9962 15:30:20 -39.710298 0.000007 BFGS: 9963 15:30:20 -39.710265 0.000003 BFGS: 9964 15:30:20 -39.710298 0.000007 BFGS: 9965 15:30:20 -39.710265 0.000003 BFGS: 9966 15:30:20 -39.710265 0.000003 BFGS: 9967 15:30:20 -39.710298 0.000007 BFGS: 9968 15:30:20 -39.710265 0.000003 BFGS: 9969 15:30:20 -39.710266 0.000003 BFGS: 9970 15:30:20 -39.710265 0.000003 BFGS: 9971 15:30:20 -39.710298 0.000007 BFGS: 9972 15:30:20 -39.710265 0.000003 BFGS: 9973 15:30:20 -39.710298 0.000007 BFGS: 9974 15:30:20 -39.710265 0.000003 BFGS: 9975 15:30:20 -39.710265 0.000003 BFGS: 9976 15:30:20 -39.710298 0.000007 BFGS: 9977 15:30:20 -39.710265 0.000003 BFGS: 9978 15:30:20 -39.710266 0.000003 BFGS: 9979 15:30:20 -39.710265 0.000003 BFGS: 9980 15:30:20 -39.710298 0.000007 BFGS: 9981 15:30:20 -39.710265 0.000003 BFGS: 9982 15:30:20 -39.710298 0.000007 BFGS: 9983 15:30:20 -39.710265 0.000003 BFGS: 9984 15:30:20 -39.710265 0.000003 BFGS: 9985 15:30:20 -39.710298 0.000007 BFGS: 9986 15:30:20 -39.710265 0.000003 BFGS: 9987 15:30:20 -39.710266 0.000003 BFGS: 9988 15:30:20 -39.710265 0.000003 BFGS: 9989 15:30:20 -39.710298 0.000007 BFGS: 9990 15:30:20 -39.710265 0.000003 BFGS: 9991 15:30:20 -39.710297 0.000007 BFGS: 9992 15:30:20 -39.710265 0.000003 BFGS: 9993 15:30:20 -39.710266 0.000003 BFGS: 9994 15:30:20 -39.710298 0.000007 BFGS: 9995 15:30:20 -39.710265 0.000003 BFGS: 9996 15:30:20 -39.710298 0.000007 BFGS: 9997 15:30:20 -39.710265 0.000003 BFGS: 9998 15:30:20 -39.710265 0.000003 BFGS: 9999 15:30:20 -39.710266 0.000003 BFGS: 10000 15:30:20 -39.710265 0.000003 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.7473751645262078e-09 eV/Angstrom Maximum stress component: 1.982938841405926e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[5.00000000e-01 0.00000000e+00 2.50000000e-01] [5.00000000e-01 3.33670467e-32 7.50000000e-01] [2.73984613e-10 5.00000000e-01 2.50000000e-01] [1.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[12.740881796100116, 7.42139658546632e-17, -3.8107867401629334], [2.1726730147681998e-17, 13.298577586297851, -3.7959644113422036e-16], [-8.92824241588537, -2.432968699338226e-16, 16.55786261508266]]) forces = [[-6.02947468e-10 2.30410405e-26 -1.74737516e-09] [ 6.02947468e-10 -2.30410405e-26 1.74737516e-09] [-6.02947468e-10 2.30410405e-26 -1.74737516e-09] [ 6.02947468e-10 -2.30410405e-26 1.74737516e-09]] stress = [ 5.91648572e-09 6.75504767e-09 1.98293884e-08 -3.72608242e-24 -1.04620015e-08 1.97795955e-24] energy per atom = -9.927566362590271 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_cI2_229_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_cF4_225_a. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.