element(s): ['O'] AFLOW prototype label: A_oC12_63_cg Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6235', '0.39411856', '0.73089832', '0.81430905', '0.38555224', '0.48918155'] model name: Sim_LAMMPS_Buckingham_SayleCatlowMaphanga_2005_MnO__SM_757974494010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O'] representative atom coordinates = [[0. 0.81430905 0.25 ] [0.38555224 0.48918155 0.25 ]] spacegroup = 63 cell = [[9.6235, 0, 0], [0, 3.7928, 0], [0, 0, 7.0338]] ========================================= Step Time Energy fmax BFGS: 0 16:26:04 267.918425 190.5935 BFGS: 1 16:26:04 165.731336 145.9162 BFGS: 2 16:26:04 128.655329 135.3797 BFGS: 3 16:26:04 101.368975 127.5429 BFGS: 4 16:26:04 75.584443 117.6078 BFGS: 5 16:26:04 52.982635 106.8632 BFGS: 6 16:26:04 38.260713 98.8516 BFGS: 7 16:26:04 26.935052 92.1491 BFGS: 8 16:26:04 18.533578 86.8717 BFGS: 9 16:26:04 12.357348 82.8194 BFGS: 10 16:26:04 7.243126 79.3552 BFGS: 11 16:26:04 2.561654 76.1057 BFGS: 12 16:26:04 -1.436580 73.2646 BFGS: 13 16:26:04 -4.692046 70.8954 BFGS: 14 16:26:04 -7.846181 68.5702 BFGS: 15 16:26:04 -10.669357 66.4548 BFGS: 16 16:26:04 -13.222314 64.5130 BFGS: 17 16:26:04 -15.550726 62.7170 BFGS: 18 16:26:04 -17.689442 61.0454 BFGS: 19 16:26:04 -19.665767 59.4812 BFGS: 20 16:26:04 -21.501323 58.0106 BFGS: 21 16:26:04 -23.213613 56.6224 BFGS: 22 16:26:04 -24.816518 55.3075 BFGS: 23 16:26:04 -26.321880 54.0581 BFGS: 24 16:26:04 -27.740858 52.8678 BFGS: 25 16:26:04 -29.081086 51.7311 BFGS: 26 16:26:04 -30.349123 50.6431 BFGS: 27 16:26:04 -31.458079 49.6660 BFGS: 28 16:26:04 -32.617316 48.6511 BFGS: 29 16:26:04 -33.646712 47.7263 BFGS: 30 16:26:04 -34.634839 46.8290 BFGS: 31 16:26:04 -35.660552 45.9050 BFGS: 32 16:26:04 -36.582621 45.0523 BFGS: 33 16:26:04 -37.531612 44.1814 BFGS: 34 16:26:04 -38.443030 43.3370 BFGS: 35 16:26:04 -39.271555 42.5491 BFGS: 36 16:26:04 -40.070733 41.7820 BFGS: 37 16:26:04 -40.888665 41.0038 BFGS: 38 16:26:04 -41.676356 40.2473 BFGS: 39 16:26:04 -42.282197 39.5943 BFGS: 40 16:26:04 -43.090588 38.8069 BFGS: 41 16:26:04 -43.783012 38.1013 BFGS: 42 16:26:04 -44.503398 37.3809 BFGS: 43 16:26:04 -45.123998 36.7287 BFGS: 44 16:26:04 -45.785620 36.0543 BFGS: 45 16:26:04 -46.377793 35.4269 BFGS: 46 16:26:04 -46.922383 34.8325 BFGS: 47 16:26:04 -47.510554 34.2162 BFGS: 48 16:26:04 -48.076571 33.6175 BFGS: 49 16:26:04 -48.595704 33.0495 BFGS: 50 16:26:04 -49.123724 32.4814 BFGS: 51 16:26:04 -49.633457 31.9279 BFGS: 52 16:26:04 -50.125263 31.3886 BFGS: 53 16:26:04 -50.476901 30.9269 BFGS: 54 16:26:04 -50.959858 30.3906 BFGS: 55 16:26:04 -51.411575 29.8776 BFGS: 56 16:26:04 -51.834975 29.3854 BFGS: 57 16:26:04 -52.233665 28.9119 BFGS: 58 16:26:04 -52.609598 28.4556 BFGS: 59 16:26:04 -52.970263 28.0094 BFGS: 60 16:26:04 -53.324675 27.5725 BFGS: 61 16:26:04 -53.668567 27.1449 BFGS: 62 16:26:04 -53.999284 26.7261 BFGS: 63 16:26:04 -54.326228 26.3162 BFGS: 64 16:26:04 -54.643517 25.9146 BFGS: 65 16:26:04 -54.951826 25.5209 BFGS: 66 16:26:04 -55.250988 25.1351 BFGS: 67 16:26:04 -55.541618 24.7570 BFGS: 68 16:26:04 -55.823733 24.3863 BFGS: 69 16:26:04 -56.097578 24.0228 BFGS: 70 16:26:04 -56.362947 23.6665 BFGS: 71 16:26:04 -56.620651 23.3171 BFGS: 72 16:26:04 -56.870774 22.9745 BFGS: 73 16:26:04 -57.113218 22.6243 BFGS: 74 16:26:04 -57.352681 22.2831 BFGS: 75 16:26:04 -57.584408 21.9494 BFGS: 76 16:26:04 -57.809293 21.6230 BFGS: 77 16:26:04 -58.026640 21.2880 BFGS: 78 16:26:04 -58.241089 20.9627 BFGS: 79 16:26:04 -58.448731 20.6453 BFGS: 80 16:26:04 -58.649087 20.3354 BFGS: 81 16:26:04 -58.843113 20.0326 BFGS: 82 16:26:04 -59.029852 19.7245 BFGS: 83 16:26:04 -59.214152 19.4258 BFGS: 84 16:26:04 -59.392095 19.1344 BFGS: 85 16:26:04 -59.563878 18.8501 BFGS: 86 16:26:04 -59.729686 18.5725 BFGS: 87 16:26:04 -59.889704 18.3014 BFGS: 88 16:26:04 -60.044108 18.0365 BFGS: 89 16:26:04 -60.191854 17.7776 BFGS: 90 16:26:04 -60.335104 17.5244 BFGS: 91 16:26:04 -60.472334 17.2659 BFGS: 92 16:26:04 -60.607996 17.0154 BFGS: 93 16:26:04 -60.738193 16.7709 BFGS: 94 16:26:04 -60.863865 16.5321 BFGS: 95 16:26:04 -60.983035 16.2886 BFGS: 96 16:26:04 -61.100796 16.0531 BFGS: 97 16:26:04 -61.214313 15.8233 BFGS: 98 16:26:04 -61.322910 15.5991 BFGS: 99 16:26:04 -61.427514 15.3801 BFGS: 100 16:26:04 -61.527280 15.1662 BFGS: 101 16:26:04 -61.623407 14.9572 BFGS: 102 16:26:04 -61.713862 14.7488 BFGS: 103 16:26:04 -61.802667 14.5467 BFGS: 104 16:26:04 -61.887606 14.3492 BFGS: 105 16:26:04 -61.968589 14.1561 BFGS: 106 16:26:04 -62.046092 13.9673 BFGS: 107 16:26:04 -62.119651 13.7826 BFGS: 108 16:26:04 -62.190100 13.6018 BFGS: 109 16:26:04 -62.257162 13.4250 BFGS: 110 16:26:04 -62.320846 13.2519 BFGS: 111 16:26:04 -62.381361 13.0825 BFGS: 112 16:26:04 -62.438752 12.9165 BFGS: 113 16:26:04 -62.493058 12.7540 BFGS: 114 16:26:04 -62.544349 12.5948 BFGS: 115 16:26:04 -62.592527 12.4388 BFGS: 116 16:26:04 -62.636403 12.2811 BFGS: 117 16:26:04 -62.679620 12.1282 BFGS: 118 16:26:04 -62.720108 11.9784 BFGS: 119 16:26:04 -62.757881 11.8318 BFGS: 120 16:26:04 -62.793033 11.6881 BFGS: 121 16:26:04 -62.825648 11.5474 BFGS: 122 16:26:04 -62.855739 11.4095 BFGS: 123 16:26:04 -62.883419 11.2744 BFGS: 124 16:26:05 -62.908126 11.1419 BFGS: 125 16:26:05 -62.931064 11.0121 BFGS: 126 16:26:05 -62.951750 10.8848 BFGS: 127 16:26:05 -62.970203 10.7600 BFGS: 128 16:26:05 -62.986498 10.6376 BFGS: 129 16:26:05 -63.000657 10.5175 BFGS: 130 16:26:05 -63.012756 10.3998 BFGS: 131 16:26:05 -63.022824 10.2842 BFGS: 132 16:26:05 -63.030742 10.1709 BFGS: 133 16:26:05 -63.036896 10.0597 BFGS: 134 16:26:05 -63.041184 9.9505 BFGS: 135 16:26:05 -63.043443 9.8434 BFGS: 136 16:26:05 -63.044079 9.7383 BFGS: 137 16:26:05 -63.042946 9.6351 BFGS: 138 16:26:05 -63.039750 9.5338 BFGS: 139 16:26:05 -63.035230 9.4343 BFGS: 140 16:26:05 -63.028709 9.3367 BFGS: 141 16:26:05 -63.020940 9.2408 BFGS: 142 16:26:05 -63.011267 9.1466 BFGS: 143 16:26:05 -63.000243 9.0542 BFGS: 144 16:26:05 -62.987716 8.9634 BFGS: 145 16:26:05 -62.973921 8.8742 BFGS: 146 16:26:05 -62.958704 8.7865 BFGS: 147 16:26:05 -62.942105 8.7005 BFGS: 148 16:26:05 -62.924128 8.6159 BFGS: 149 16:26:05 -62.904844 8.5329 BFGS: 150 16:26:05 -62.884267 8.4512 BFGS: 151 16:26:05 -62.862251 8.3710 BFGS: 152 16:26:05 -62.839164 8.2922 BFGS: 153 16:26:05 -62.814886 8.2148 BFGS: 154 16:26:05 -62.789431 8.1427 BFGS: 155 16:26:05 -62.762840 8.0731 BFGS: 156 16:26:05 -62.735122 8.0045 BFGS: 157 16:26:05 -62.706312 7.9368 BFGS: 158 16:26:05 -62.676440 7.8701 BFGS: 159 16:26:05 -62.645529 7.8043 BFGS: 160 16:26:05 -62.613603 7.7394 BFGS: 161 16:26:05 -62.580701 7.6754 BFGS: 162 16:26:05 -62.546811 7.6123 BFGS: 163 16:26:05 -62.512004 7.5500 BFGS: 164 16:26:05 -62.476095 7.4886 BFGS: 165 16:26:05 -62.439475 7.4280 BFGS: 166 16:26:05 -62.400852 7.3683 BFGS: 167 16:26:05 -62.363773 7.3088 BFGS: 168 16:26:05 -62.325854 7.2502 BFGS: 169 16:26:05 -62.287122 7.1923 BFGS: 170 16:26:05 -62.247583 7.1353 BFGS: 171 16:26:05 -62.207265 7.0790 BFGS: 172 16:26:05 -62.166197 7.0235 BFGS: 173 16:26:05 -62.124368 6.9687 BFGS: 174 16:26:05 -62.081386 6.9146 BFGS: 175 16:26:05 -62.038524 6.8610 BFGS: 176 16:26:05 -61.995339 6.8081 BFGS: 177 16:26:05 -61.951504 6.7559 BFGS: 178 16:26:05 -61.907021 6.7044 BFGS: 179 16:26:05 -61.861888 6.6536 BFGS: 180 16:26:05 -61.815585 6.6034 BFGS: 181 16:26:05 -61.769253 6.5540 BFGS: 182 16:26:05 -61.723578 6.5051 BFGS: 183 16:26:05 -61.672891 6.4574 BFGS: 184 16:26:05 -61.624660 6.4098 BFGS: 185 16:26:05 -61.577295 6.3627 BFGS: 186 16:26:05 -61.524280 6.3169 BFGS: 187 16:26:05 -61.474245 6.2708 BFGS: 188 16:26:05 -61.423744 6.2254 BFGS: 189 16:26:05 -61.372794 6.1805 BFGS: 190 16:26:05 -61.321039 6.1362 BFGS: 191 16:26:05 -61.270764 6.0925 BFGS: 192 16:26:05 -61.216823 6.0498 BFGS: 193 16:26:05 -61.160975 6.0077 BFGS: 194 16:26:05 -61.107802 5.9655 BFGS: 195 16:26:05 -61.054276 5.9238 BFGS: 196 16:26:05 -61.000394 5.8826 BFGS: 197 16:26:05 -60.946015 5.8420 BFGS: 198 16:26:05 -60.890452 5.8021 BFGS: 199 16:26:05 -60.835517 5.7624 BFGS: 200 16:26:05 -60.780277 5.7232 BFGS: 201 16:26:05 -60.724733 5.6845 BFGS: 202 16:26:05 -60.669009 5.6463 BFGS: 203 16:26:05 -60.611890 5.6088 BFGS: 204 16:26:05 -60.555448 5.5714 BFGS: 205 16:26:05 -60.498854 5.5345 BFGS: 206 16:26:05 -60.440902 5.4983 BFGS: 207 16:26:05 -60.383478 5.4623 BFGS: 208 16:26:05 -60.326130 5.4267 BFGS: 209 16:26:05 -60.267358 5.3917 BFGS: 210 16:26:05 -60.208434 5.3572 BFGS: 211 16:26:05 -60.150410 5.3228 BFGS: 212 16:26:05 -60.091015 5.2891 BFGS: 213 16:26:05 -60.032438 5.2555 BFGS: 214 16:26:05 -59.973510 5.2222 BFGS: 215 16:26:05 -59.914591 5.1893 BFGS: 216 16:26:05 -59.855507 5.1569 BFGS: 217 16:26:05 -59.796287 5.1248 BFGS: 218 16:26:05 -59.736916 5.0930 BFGS: 219 16:26:05 -59.677225 5.0617 BFGS: 220 16:26:05 -59.617596 5.0307 BFGS: 221 16:26:05 -59.557827 5.0001 BFGS: 222 16:26:05 -59.498069 4.9698 BFGS: 223 16:26:05 -59.437002 4.9401 BFGS: 224 16:26:05 -59.376663 4.9105 BFGS: 225 16:26:05 -59.316542 4.8812 BFGS: 226 16:26:05 -59.255108 4.8525 BFGS: 227 16:26:05 -59.194601 4.8238 BFGS: 228 16:26:05 -59.134039 4.7954 BFGS: 229 16:26:05 -59.073389 4.7673 BFGS: 230 16:26:05 -59.012677 4.7396 BFGS: 231 16:26:05 -58.951901 4.7121 BFGS: 232 16:26:05 -58.891065 4.6850 BFGS: 233 16:26:05 -58.830186 4.6582 BFGS: 234 16:26:05 -58.769241 4.6316 BFGS: 235 16:26:05 -58.708407 4.6054 BFGS: 236 16:26:05 -58.646286 4.5797 BFGS: 237 16:26:05 -58.585193 4.5539 BFGS: 238 16:26:05 -58.524181 4.5285 BFGS: 239 16:26:05 -58.461951 4.5035 BFGS: 240 16:26:05 -58.400866 4.4786 BFGS: 241 16:26:05 -58.338568 4.4541 BFGS: 242 16:26:05 -58.277312 4.4296 BFGS: 243 16:26:05 -58.215872 4.4054 BFGS: 244 16:26:05 -58.154615 4.3814 BFGS: 245 16:26:05 -58.093353 4.3576 BFGS: 246 16:26:05 -58.032247 4.3341 BFGS: 247 16:26:05 -57.969917 4.3111 BFGS: 248 16:26:05 -57.908830 4.2881 BFGS: 249 16:26:05 -57.846387 4.2655 BFGS: 250 16:26:05 -57.784262 4.2431 BFGS: 251 16:26:05 -57.721974 4.2210 BFGS: 252 16:26:05 -57.661033 4.1988 BFGS: 253 16:26:05 -57.598806 4.1770 BFGS: 254 16:26:05 -57.537960 4.1552 BFGS: 255 16:26:05 -57.475673 4.1338 BFGS: 256 16:26:05 -57.414743 4.1123 BFGS: 257 16:26:05 -57.353846 4.0910 BFGS: 258 16:26:05 -57.292996 4.0699 BFGS: 259 16:26:05 -57.232294 4.0491 BFGS: 260 16:26:05 -57.170389 4.0287 BFGS: 261 16:26:05 -57.109745 4.0081 BFGS: 262 16:26:05 -57.049164 3.9878 BFGS: 263 16:26:05 -56.988890 3.9677 BFGS: 264 16:26:05 -56.927273 3.9479 BFGS: 265 16:26:05 -56.866937 3.9281 BFGS: 266 16:26:05 -56.806665 3.9084 BFGS: 267 16:26:05 -56.746461 3.8889 BFGS: 268 16:26:05 -56.686321 3.8697 BFGS: 269 16:26:05 -56.626251 3.8505 BFGS: 270 16:26:05 -56.566249 3.8316 BFGS: 271 16:26:05 -56.506319 3.8129 BFGS: 272 16:26:05 -56.446464 3.7943 BFGS: 273 16:26:05 -56.386680 3.7759 BFGS: 274 16:26:05 -56.326972 3.7576 BFGS: 275 16:26:06 -56.267194 3.7396 BFGS: 276 16:26:06 -56.207635 3.7217 BFGS: 277 16:26:06 -56.148128 3.7039 BFGS: 278 16:26:06 -56.089107 3.6862 BFGS: 279 16:26:06 -56.030164 3.6687 BFGS: 280 16:26:06 -55.971307 3.6513 BFGS: 281 16:26:06 -55.912529 3.6341 BFGS: 282 16:26:06 -55.853835 3.6171 BFGS: 283 16:26:06 -55.795222 3.6002 BFGS: 284 16:26:06 -55.736691 3.5834 BFGS: 285 16:26:06 -55.678247 3.5668 BFGS: 286 16:26:06 -55.619890 3.5503 BFGS: 287 16:26:06 -55.561618 3.5340 BFGS: 288 16:26:06 -55.503435 3.5179 BFGS: 289 16:26:06 -55.445333 3.5018 BFGS: 290 16:26:06 -55.387321 3.4860 BFGS: 291 16:26:06 -55.329401 3.4702 BFGS: 292 16:26:06 -55.271566 3.4546 BFGS: 293 16:26:06 -55.213825 3.4391 BFGS: 294 16:26:06 -55.156176 3.4238 BFGS: 295 16:26:06 -55.098616 3.4086 BFGS: 296 16:26:06 -55.041145 3.3935 BFGS: 297 16:26:06 -54.983769 3.3786 BFGS: 298 16:26:06 -54.926479 3.3638 BFGS: 299 16:26:06 -54.869290 3.3491 BFGS: 300 16:26:06 -54.812195 3.3345 BFGS: 301 16:26:06 -54.755188 3.3201 BFGS: 302 16:26:06 -54.698279 3.3058 BFGS: 303 16:26:06 -54.641166 3.2916 BFGS: 304 16:26:06 -54.584445 3.2775 BFGS: 305 16:26:06 -54.527819 3.2636 BFGS: 306 16:26:06 -54.471282 3.2498 BFGS: 307 16:26:06 -54.414846 3.2360 BFGS: 308 16:26:06 -54.358509 3.2224 BFGS: 309 16:26:06 -54.302260 3.2090 BFGS: 310 16:26:06 -54.246114 3.1956 BFGS: 311 16:26:06 -54.190062 3.1823 BFGS: 312 16:26:06 -54.134108 3.1692 BFGS: 313 16:26:06 -54.078252 3.1561 BFGS: 314 16:26:06 -54.022490 3.1432 BFGS: 315 16:26:06 -53.966826 3.1303 BFGS: 316 16:26:06 -53.911260 3.1176 BFGS: 317 16:26:06 -53.855793 3.1050 BFGS: 318 16:26:06 -53.800425 3.0925 BFGS: 319 16:26:06 -53.745177 3.0801 BFGS: 320 16:26:06 -53.689586 3.0678 BFGS: 321 16:26:06 -53.634606 3.0556 BFGS: 322 16:26:06 -53.579719 3.0434 BFGS: 323 16:26:06 -53.524941 3.0314 BFGS: 324 16:26:06 -53.470247 3.0194 BFGS: 325 16:26:06 -53.415657 3.0075 BFGS: 326 16:26:06 -53.361167 2.9958 BFGS: 327 16:26:06 -53.306895 2.9841 BFGS: 328 16:26:06 -53.252167 2.9726 BFGS: 329 16:26:06 -53.198080 2.9611 BFGS: 330 16:26:06 -53.144090 2.9496 BFGS: 331 16:26:06 -53.089929 2.9382 BFGS: 332 16:26:06 -53.036138 2.9270 BFGS: 333 16:26:06 -52.982436 2.9158 BFGS: 334 16:26:06 -52.928838 2.9047 BFGS: 335 16:26:06 -52.875333 2.8938 BFGS: 336 16:26:06 -52.821928 2.8829 BFGS: 337 16:26:06 -52.768620 2.8720 BFGS: 338 16:26:06 -52.715409 2.8613 BFGS: 339 16:26:06 -52.662294 2.8506 BFGS: 340 16:26:06 -52.609280 2.8401 BFGS: 341 16:26:06 -52.556359 2.8296 BFGS: 342 16:26:06 -52.503535 2.8192 BFGS: 343 16:26:06 -52.450815 2.8088 BFGS: 344 16:26:06 -52.398182 2.7986 BFGS: 345 16:26:06 -52.345655 2.7884 BFGS: 346 16:26:06 -52.293219 2.7783 BFGS: 347 16:26:06 -52.240872 2.7683 BFGS: 348 16:26:06 -52.188635 2.7584 BFGS: 349 16:26:06 -52.136492 2.7485 BFGS: 350 16:26:06 -52.084444 2.7387 BFGS: 351 16:26:06 -52.032488 2.7290 BFGS: 352 16:26:06 -51.980632 2.7193 BFGS: 353 16:26:06 -51.928881 2.7098 BFGS: 354 16:26:06 -51.877211 2.7003 BFGS: 355 16:26:06 -51.825640 2.6908 BFGS: 356 16:26:06 -51.774055 2.6814 BFGS: 357 16:26:06 -51.722682 2.6721 BFGS: 358 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1111 16:26:14 -52.620906 0.3677 BFGS: 1112 16:26:14 -52.601702 0.3463 BFGS: 1113 16:26:14 -52.581584 0.3238 BFGS: 1114 16:26:14 -52.560353 0.2998 BFGS: 1115 16:26:14 -52.537737 0.2743 BFGS: 1116 16:26:14 -52.513326 0.2467 BFGS: 1117 16:26:14 -52.486430 0.2163 BFGS: 1118 16:26:14 -52.455703 0.1818 BFGS: 1119 16:26:14 -52.417656 0.1492 BFGS: 1120 16:26:14 -52.373441 0.1534 BFGS: 1121 16:26:14 -52.347116 0.1603 BFGS: 1122 16:26:14 -52.328308 0.1687 BFGS: 1123 16:26:14 -52.319504 0.1746 BFGS: 1124 16:26:14 -52.314637 0.1794 BFGS: 1125 16:26:14 -52.311794 0.1835 BFGS: 1126 16:26:14 -52.310078 0.1872 BFGS: 1127 16:26:14 -52.308977 0.1907 BFGS: 1128 16:26:14 -52.308160 0.1939 BFGS: 1129 16:26:14 -52.307412 0.1971 BFGS: 1130 16:26:14 -52.306588 0.2002 BFGS: 1131 16:26:14 -52.305592 0.2033 BFGS: 1132 16:26:14 -52.304353 0.2063 BFGS: 1133 16:26:14 -52.302821 0.2094 BFGS: 1134 16:26:14 -52.300962 0.2125 BFGS: 1135 16:26:14 -52.298757 0.2155 BFGS: 1136 16:26:14 -52.296184 0.2186 BFGS: 1137 16:26:14 -52.293236 0.2218 BFGS: 1138 16:26:14 -52.289905 0.2249 BFGS: 1139 16:26:14 -52.286183 0.2281 BFGS: 1140 16:26:14 -52.282073 0.2313 BFGS: 1141 16:26:14 -52.277576 0.2345 BFGS: 1142 16:26:14 -52.272699 0.2377 BFGS: 1143 16:26:14 -52.267446 0.2409 BFGS: 1144 16:26:14 -52.261836 0.2442 BFGS: 1145 16:26:14 -52.255883 0.2474 BFGS: 1146 16:26:14 -52.249620 0.2507 BFGS: 1147 16:26:14 -52.243078 0.2539 BFGS: 1148 16:26:14 -52.236303 0.2571 BFGS: 1149 16:26:14 -52.229353 0.2602 BFGS: 1150 16:26:14 -52.222297 0.2633 BFGS: 1151 16:26:14 -52.215223 0.2663 BFGS: 1152 16:26:14 -52.208227 0.2692 BFGS: 1153 16:26:14 -52.201415 0.2719 BFGS: 1154 16:26:14 -52.194896 0.2744 BFGS: 1155 16:26:14 -52.188781 0.2767 BFGS: 1156 16:26:14 -52.183182 0.2787 BFGS: 1157 16:26:14 -52.178197 0.2804 BFGS: 1158 16:26:14 -52.173922 0.2818 BFGS: 1159 16:26:14 -52.170445 0.2828 BFGS: 1160 16:26:14 -52.167851 0.2833 BFGS: 1161 16:26:14 -52.166219 0.2834 BFGS: 1162 16:26:14 -52.165843 0.2831 BFGS: 1163 16:26:14 -52.162356 0.2833 BFGS: 1164 16:26:14 -52.160164 0.2829 BFGS: 1165 16:26:14 -52.159376 0.2820 BFGS: 1166 16:26:14 -52.160097 0.2804 BFGS: 1167 16:26:14 -52.162441 0.2781 BFGS: 1168 16:26:14 -52.166553 0.2751 BFGS: 1169 16:26:14 -52.172588 0.2712 BFGS: 1170 16:26:14 -52.180751 0.2663 BFGS: 1171 16:26:14 -52.191295 0.2604 BFGS: 1172 16:26:14 -52.204549 0.2532 BFGS: 1173 16:26:14 -52.220972 0.2445 BFGS: 1174 16:26:14 -52.241229 0.2340 BFGS: 1175 16:26:14 -52.266363 0.2211 BFGS: 1176 16:26:14 -52.297531 0.2051 BFGS: 1177 16:26:14 -52.334263 0.1862 BFGS: 1178 16:26:14 -52.378878 0.1631 BFGS: 1179 16:26:14 -52.437542 0.1349 BFGS: 1180 16:26:14 -52.510656 0.1365 BFGS: 1181 16:26:14 -52.526652 0.1347 BFGS: 1182 16:26:14 -52.533789 0.1325 BFGS: 1183 16:26:14 -52.537127 0.1301 BFGS: 1184 16:26:14 -52.538161 0.1277 BFGS: 1185 16:26:14 -52.537474 0.1253 BFGS: 1186 16:26:14 -52.535242 0.1229 BFGS: 1187 16:26:14 -52.531382 0.1206 BFGS: 1188 16:26:14 -52.525514 0.1182 BFGS: 1189 16:26:14 -52.517449 0.1161 BFGS: 1190 16:26:14 -52.507546 0.1143 BFGS: 1191 16:26:14 -52.490149 0.1119 BFGS: 1192 16:26:14 -52.465454 0.1093 BFGS: 1193 16:26:14 -52.444296 0.1080 BFGS: 1194 16:26:14 -52.431358 0.1081 BFGS: 1195 16:26:14 -52.420852 0.1165 BFGS: 1196 16:26:14 -52.410426 0.1268 BFGS: 1197 16:26:14 -52.396764 0.1340 BFGS: 1198 16:26:14 -52.376954 0.1388 BFGS: 1199 16:26:14 -52.350911 0.1415 BFGS: 1200 16:26:14 -52.318809 0.1424 BFGS: 1201 16:26:14 -52.281270 0.1418 BFGS: 1202 16:26:14 -52.239086 0.1400 BFGS: 1203 16:26:14 -52.193036 0.1373 BFGS: 1204 16:26:14 -52.143794 0.1340 BFGS: 1205 16:26:14 -52.091871 0.1351 BFGS: 1206 16:26:14 -52.037560 0.1372 BFGS: 1207 16:26:14 -51.979436 0.1386 BFGS: 1208 16:26:14 -51.950854 0.1351 BFGS: 1209 16:26:14 -51.908353 0.1319 BFGS: 1210 16:26:14 -51.856552 0.1289 BFGS: 1211 16:26:14 -51.798480 0.1258 BFGS: 1212 16:26:14 -51.736032 0.1226 BFGS: 1213 16:26:14 -51.670371 0.1192 BFGS: 1214 16:26:14 -51.602190 0.1154 BFGS: 1215 16:26:14 -51.531906 0.1114 BFGS: 1216 16:26:14 -51.459771 0.1070 BFGS: 1217 16:26:14 -51.385943 0.1023 BFGS: 1218 16:26:14 -51.310520 0.0972 BFGS: 1219 16:26:14 -51.233566 0.0918 BFGS: 1220 16:26:14 -51.155122 0.0861 BFGS: 1221 16:26:14 -51.075944 0.0800 BFGS: 1222 16:26:14 -50.998066 0.0738 BFGS: 1223 16:26:14 -50.921405 0.0675 BFGS: 1224 16:26:14 -50.845881 0.0611 BFGS: 1225 16:26:14 -50.771427 0.0545 BFGS: 1226 16:26:14 -50.697996 0.0498 BFGS: 1227 16:26:14 -50.625551 0.0504 BFGS: 1228 16:26:14 -50.554078 0.0509 BFGS: 1229 16:26:14 -50.483594 0.0514 BFGS: 1230 16:26:14 -50.414181 0.0520 BFGS: 1231 16:26:14 -50.346041 0.0525 BFGS: 1232 16:26:14 -50.279741 0.0532 BFGS: 1233 16:26:14 -50.246924 0.0536 BFGS: 1234 16:26:14 -50.236440 0.0539 BFGS: 1235 16:26:14 -50.263262 0.0541 BFGS: 1236 16:26:14 -50.327522 0.0540 BFGS: 1237 16:26:14 -50.385846 0.0537 BFGS: 1238 16:26:14 -50.423603 0.0534 BFGS: 1239 16:26:14 -50.447650 0.0532 BFGS: 1240 16:26:14 -50.461757 0.0530 BFGS: 1241 16:26:14 -50.469384 0.0529 BFGS: 1242 16:26:14 -50.469028 0.0529 BFGS: 1243 16:26:14 -50.465205 0.0529 BFGS: 1244 16:26:14 -50.461556 0.0530 BFGS: 1245 16:26:14 -50.458720 0.0530 BFGS: 1246 16:26:14 -50.457503 0.0530 BFGS: 1247 16:26:14 -50.456545 0.0530 BFGS: 1248 16:26:14 -50.456763 0.0530 BFGS: 1249 16:26:14 -50.457387 0.0530 BFGS: 1250 16:26:14 -50.457503 0.0530 BFGS: 1251 16:26:14 -50.458011 0.0530 BFGS: 1252 16:26:14 -50.458367 0.0530 BFGS: 1253 16:26:14 -50.459215 0.0530 BFGS: 1254 16:26:14 -50.460407 0.0530 BFGS: 1255 16:26:14 -50.462426 0.0530 BFGS: 1256 16:26:14 -50.465624 0.0530 BFGS: 1257 16:26:14 -50.470829 0.0529 BFGS: 1258 16:26:14 -50.479268 0.0528 BFGS: 1259 16:26:14 -50.493079 0.0527 BFGS: 1260 16:26:14 -50.515671 0.0525 BFGS: 1261 16:26:14 -50.553108 0.0521 BFGS: 1262 16:26:14 -50.615789 0.0514 BFGS: 1263 16:26:14 -50.697004 0.0504 BFGS: 1264 16:26:14 -50.754400 0.0499 BFGS: 1265 16:26:14 -50.799030 0.0506 BFGS: 1266 16:26:14 -50.836149 0.0511 BFGS: 1267 16:26:14 -50.868381 0.0514 BFGS: 1268 16:26:14 -50.897174 0.0515 BFGS: 1269 16:26:15 -50.923398 0.0516 BFGS: 1270 16:26:15 -50.947631 0.0516 BFGS: 1271 16:26:15 -50.970261 0.0516 BFGS: 1272 16:26:15 -50.991567 0.0514 BFGS: 1273 16:26:15 -51.011758 0.0513 BFGS: 1274 16:26:15 -51.031000 0.0511 BFGS: 1275 16:26:15 -51.049426 0.0509 BFGS: 1276 16:26:15 -51.067135 0.0506 BFGS: 1277 16:26:15 -51.084217 0.0503 BFGS: 1278 16:26:15 -51.100745 0.0500 BFGS: 1279 16:26:15 -51.116781 0.0497 BFGS: 1280 16:26:15 -51.132373 0.0493 BFGS: 1281 16:26:15 -51.147571 0.0490 BFGS: 1282 16:26:15 -51.162414 0.0486 BFGS: 1283 16:26:15 -51.176930 0.0482 BFGS: 1284 16:26:15 -51.191147 0.0478 BFGS: 1285 16:26:15 -51.205097 0.0474 BFGS: 1286 16:26:15 -51.218797 0.0470 BFGS: 1287 16:26:15 -51.232260 0.0465 BFGS: 1288 16:26:15 -51.245509 0.0461 BFGS: 1289 16:26:15 -51.258557 0.0456 BFGS: 1290 16:26:15 -51.271410 0.0452 BFGS: 1291 16:26:15 -51.284080 0.0447 BFGS: 1292 16:26:15 -51.296578 0.0442 BFGS: 1293 16:26:15 -51.308907 0.0437 BFGS: 1294 16:26:15 -51.321071 0.0432 BFGS: 1295 16:26:15 -51.333080 0.0427 BFGS: 1296 16:26:15 -51.344933 0.0422 BFGS: 1297 16:26:15 -51.356630 0.0417 BFGS: 1298 16:26:15 -51.368179 0.0412 BFGS: 1299 16:26:15 -51.379582 0.0407 BFGS: 1300 16:26:15 -51.390830 0.0402 BFGS: 1301 16:26:15 -51.401935 0.0397 BFGS: 1302 16:26:15 -51.412892 0.0391 BFGS: 1303 16:26:15 -51.423695 0.0386 BFGS: 1304 16:26:15 -51.434351 0.0381 BFGS: 1305 16:26:15 -51.444856 0.0375 BFGS: 1306 16:26:15 -51.455201 0.0370 BFGS: 1307 16:26:15 -51.465395 0.0364 BFGS: 1308 16:26:15 -51.475433 0.0359 BFGS: 1309 16:26:15 -51.485308 0.0353 BFGS: 1310 16:26:15 -51.495022 0.0348 BFGS: 1311 16:26:15 -51.504568 0.0342 BFGS: 1312 16:26:15 -51.513944 0.0336 BFGS: 1313 16:26:15 -51.523154 0.0331 BFGS: 1314 16:26:15 -51.532187 0.0325 BFGS: 1315 16:26:15 -51.541038 0.0319 BFGS: 1316 16:26:15 -51.549709 0.0314 BFGS: 1317 16:26:15 -51.558190 0.0308 BFGS: 1318 16:26:15 -51.566484 0.0302 BFGS: 1319 16:26:15 -51.574582 0.0296 BFGS: 1320 16:26:15 -51.582479 0.0291 BFGS: 1321 16:26:15 -51.590175 0.0285 BFGS: 1322 16:26:15 -51.597664 0.0279 BFGS: 1323 16:26:15 -51.604938 0.0273 BFGS: 1324 16:26:15 -51.611999 0.0267 BFGS: 1325 16:26:15 -51.618836 0.0261 BFGS: 1326 16:26:15 -51.625445 0.0255 BFGS: 1327 16:26:15 -51.631822 0.0249 BFGS: 1328 16:26:15 -51.637961 0.0243 BFGS: 1329 16:26:15 -51.643857 0.0238 BFGS: 1330 16:26:15 -51.649501 0.0232 BFGS: 1331 16:26:15 -51.654890 0.0226 BFGS: 1332 16:26:15 -51.660016 0.0220 BFGS: 1333 16:26:15 -51.664877 0.0214 BFGS: 1334 16:26:15 -51.669465 0.0208 BFGS: 1335 16:26:15 -51.673771 0.0202 BFGS: 1336 16:26:15 -51.677790 0.0196 BFGS: 1337 16:26:15 -51.681515 0.0190 BFGS: 1338 16:26:15 -51.684976 0.0184 BFGS: 1339 16:26:15 -51.687809 0.0178 BFGS: 1340 16:26:15 -51.690504 0.0172 BFGS: 1341 16:26:15 -51.691968 0.0166 BFGS: 1342 16:26:15 -51.693650 0.0159 BFGS: 1343 16:26:15 -51.695215 0.0154 BFGS: 1344 16:26:15 -51.696503 0.0148 BFGS: 1345 16:26:15 -51.697461 0.0142 BFGS: 1346 16:26:15 -51.698047 0.0136 BFGS: 1347 16:26:15 -51.698255 0.0130 BFGS: 1348 16:26:15 -51.698065 0.0124 BFGS: 1349 16:26:15 -51.697467 0.0118 BFGS: 1350 16:26:15 -51.696360 0.0208 BFGS: 1351 16:26:15 -51.699425 0.0205 BFGS: 1352 16:26:15 -51.702774 0.0105 BFGS: 1353 16:26:15 -51.703785 0.0201 BFGS: 1354 16:26:15 -51.705886 0.0198 BFGS: 1355 16:26:15 -51.708066 0.0196 BFGS: 1356 16:26:15 -51.710326 0.0193 BFGS: 1357 16:26:15 -51.712670 0.0191 BFGS: 1358 16:26:15 -51.715096 0.0188 BFGS: 1359 16:26:15 -51.717611 0.0185 BFGS: 1360 16:26:15 -51.720216 0.0183 BFGS: 1361 16:26:15 -51.722912 0.0180 BFGS: 1362 16:26:15 -51.725706 0.0177 BFGS: 1363 16:26:15 -51.728599 0.0174 BFGS: 1364 16:26:15 -51.731595 0.0170 BFGS: 1365 16:26:15 -51.734699 0.0167 BFGS: 1366 16:26:15 -51.737916 0.0164 BFGS: 1367 16:26:15 -51.741251 0.0161 BFGS: 1368 16:26:15 -51.744709 0.0157 BFGS: 1369 16:26:15 -51.748298 0.0154 BFGS: 1370 16:26:15 -51.752023 0.0150 BFGS: 1371 16:26:15 -51.755895 0.0146 BFGS: 1372 16:26:15 -51.759926 0.0143 BFGS: 1373 16:26:15 -51.764126 0.0139 BFGS: 1374 16:26:15 -51.768511 0.0135 BFGS: 1375 16:26:15 -51.773103 0.0131 BFGS: 1376 16:26:15 -51.778024 0.0082 BFGS: 1377 16:26:15 -51.777084 0.0126 BFGS: 1378 16:26:15 -51.777617 0.0124 BFGS: 1379 16:26:15 -51.781335 0.0122 BFGS: 1380 16:26:15 -51.783870 0.0121 BFGS: 1381 16:26:15 -51.788302 0.0119 BFGS: 1382 16:26:15 -51.793973 0.0116 BFGS: 1383 16:26:15 -51.801131 0.0111 BFGS: 1384 16:26:15 -51.807390 0.0106 BFGS: 1385 16:26:15 -51.812804 0.0101 BFGS: 1386 16:26:15 -51.822073 0.0098 BFGS: 1387 16:26:15 -51.842872 0.0099 BFGS: 1388 16:26:15 -51.889080 0.0106 BFGS: 1389 16:26:15 -51.943368 0.0125 BFGS: 1390 16:26:15 -52.004624 0.0172 BFGS: 1391 16:26:15 -51.976386 0.0094 BFGS: 1392 16:26:15 -51.981902 0.0064 BFGS: 1393 16:26:15 -51.996274 0.0065 BFGS: 1394 16:26:15 -52.015376 0.0062 BFGS: 1395 16:26:15 -52.050274 0.0158 BFGS: 1396 16:26:15 -52.023830 0.0058 BFGS: 1397 16:26:15 -52.029645 0.0055 BFGS: 1398 16:26:15 -52.120391 0.0188 BFGS: 1399 16:26:15 -52.050142 0.0048 BFGS: 1400 16:26:15 -52.064243 0.0044 BFGS: 1401 16:26:15 -52.154679 0.0021 BFGS: 1402 16:26:15 -52.213792 0.0019 BFGS: 1403 16:26:15 -52.219688 0.0010 BFGS: 1404 16:26:15 -52.219266 0.0000 BFGS: 1405 16:26:15 -52.218433 0.0212 BFGS: 1406 16:26:15 -52.217400 0.0001 BFGS: 1407 16:26:15 -52.217401 0.0000 BFGS: 1408 16:26:15 -52.217402 0.0000 BFGS: 1409 16:26:15 -52.217404 0.0000 BFGS: 1410 16:26:15 -52.217407 0.0000 BFGS: 1411 16:26:15 -52.217420 0.0000 BFGS: 1412 16:26:15 -52.217455 0.0000 BFGS: 1413 16:26:15 -52.217540 0.0000 BFGS: 1414 16:26:15 -52.217729 0.0000 BFGS: 1415 16:26:15 -52.218012 0.0000 BFGS: 1416 16:26:15 -52.218236 0.0000 BFGS: 1417 16:26:15 -52.218260 0.0000 BFGS: 1418 16:26:15 -52.218214 0.0000 BFGS: 1419 16:26:15 -52.218199 0.0000 BFGS: 1420 16:26:15 -52.218199 0.0000 BFGS: 1421 16:26:15 -52.218199 0.0000 BFGS: 1422 16:26:15 -52.218200 0.0000 BFGS: 1423 16:26:15 -52.218199 0.0000 BFGS: 1424 16:26:15 -52.218199 0.0000 BFGS: 1425 16:26:15 -52.218199 0.0000 BFGS: 1426 16:26:15 -52.218200 0.0000 BFGS: 1427 16:26:15 -52.218200 0.0000 BFGS: 1428 16:26:15 -52.218199 0.0000 BFGS: 1429 16:26:15 -52.218199 0.0000 BFGS: 1430 16:26:15 -52.218200 0.0000 BFGS: 1431 16:26:15 -52.218199 0.0000 BFGS: 1432 16:26:15 -52.218199 0.0000 BFGS: 1433 16:26:15 -52.218199 0.0000 BFGS: 1434 16:26:16 -52.218200 0.0000 BFGS: 1435 16:26:16 -52.218199 0.0000 Minimization converged after 1435 steps. Maximum force component: 2.5469414996142323e-09 eV/Angstrom Maximum stress component: 7.762688322084788e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[4.38978172e-34 8.33304586e-01 2.50000000e-01] [3.05199873e-33 1.66695414e-01 7.50000000e-01] [5.00000000e-01 3.33304586e-01 2.50000000e-01] [5.00000000e-01 6.66695414e-01 7.50000000e-01] [3.33336967e-01 8.33304508e-01 2.50000000e-01] [6.66663033e-01 1.66695492e-01 7.50000000e-01] [6.66663033e-01 8.33304508e-01 2.50000000e-01] [3.33336967e-01 1.66695492e-01 7.50000000e-01] [8.33336967e-01 3.33304508e-01 2.50000000e-01] [1.66663033e-01 6.66695492e-01 7.50000000e-01] [1.66663033e-01 3.33304508e-01 2.50000000e-01] [8.33336967e-01 6.66695492e-01 7.50000000e-01]] cellpar = Cell([[19.4736100048695, -8.702429442505157e-35, 0.0], [2.3896091731385236e-35, 11.241238831130213, 0.0], [0.0, 0.0, 10.615821847110622]]) forces = [[ 1.20015388e-31 2.46319288e-09 0.00000000e+00] [-1.20015388e-31 -2.46319288e-09 0.00000000e+00] [ 1.20015388e-31 2.46319288e-09 0.00000000e+00] [-1.20015388e-31 -2.46319288e-09 0.00000000e+00] [ 1.02876791e-09 -2.54694150e-09 3.27125267e-32] [-1.02876791e-09 2.54694150e-09 -3.27125267e-32] [-1.02876791e-09 -2.54694150e-09 0.00000000e+00] [ 1.02876791e-09 2.54694150e-09 0.00000000e+00] [ 1.02876791e-09 -2.54694150e-09 0.00000000e+00] [-1.02876791e-09 2.54694150e-09 0.00000000e+00] [-1.02876791e-09 -2.54694150e-09 -3.27125267e-32] [ 1.02876791e-09 2.54694150e-09 3.27125267e-32]] stress = [-5.48346223e-11 -2.14138662e-11 -7.76268832e-11 0.00000000e+00 0.00000000e+00 1.01396317e-46] energy per atom = -4.351516613545621 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC12_63_cg, while relaxed is A_hP2_194_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.