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_FisherMatsubara_2005_NiO__SM_337243826931_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 16:36:09 -242.349976 35.523049 BFGS: 1 16:36:09 -259.752158 29.198092 BFGS: 2 16:36:09 -274.906028 24.150311 BFGS: 3 16:36:09 -286.062599 20.726979 BFGS: 4 16:36:09 -294.750447 18.232378 BFGS: 5 16:36:10 -301.852525 16.289174 BFGS: 6 16:36:10 -307.888282 14.685482 BFGS: 7 16:36:10 -313.031719 13.336811 BFGS: 8 16:36:10 -316.966717 12.297389 BFGS: 9 16:36:10 -319.791152 11.509898 BFGS: 10 16:36:10 -322.397614 10.792194 BFGS: 11 16:36:10 -324.568655 10.174696 BFGS: 12 16:36:10 -326.408377 9.631170 BFGS: 13 16:36:10 -327.991946 9.144058 BFGS: 14 16:36:10 -329.371523 8.701279 BFGS: 15 16:36:10 -330.431193 8.317175 BFGS: 16 16:36:10 -331.532461 7.935983 BFGS: 17 16:36:10 -332.390119 7.597951 BFGS: 18 16:36:10 -333.293477 7.261033 BFGS: 19 16:36:11 -334.206693 6.930105 BFGS: 20 16:36:11 -334.904042 6.634661 BFGS: 21 16:36:11 -335.541958 6.353122 BFGS: 22 16:36:11 -336.126910 6.084281 BFGS: 23 16:36:11 -336.783224 5.812070 BFGS: 24 16:36:11 -337.392051 5.551783 BFGS: 25 16:36:11 -337.952963 5.302786 BFGS: 26 16:36:11 -338.469331 5.064339 BFGS: 27 16:36:11 -338.944149 4.835772 BFGS: 28 16:36:11 -339.379203 4.616504 BFGS: 29 16:36:11 -339.693663 4.414650 BFGS: 30 16:36:11 -339.978987 4.220255 BFGS: 31 16:36:12 -340.315084 4.119590 BFGS: 32 16:36:12 -340.555862 3.843289 BFGS: 33 16:36:12 -340.836210 3.937273 BFGS: 34 16:36:12 -341.036273 3.652964 BFGS: 35 16:36:12 -341.268300 3.570652 BFGS: 36 16:36:12 -341.476909 3.675840 BFGS: 37 16:36:12 -341.614985 3.412603 BFGS: 38 16:36:12 -341.781978 3.511600 BFGS: 39 16:36:12 -341.891586 3.431478 BFGS: 40 16:36:12 -341.984045 3.353065 BFGS: 41 16:36:12 -342.060076 3.276364 BFGS: 42 16:36:12 -342.120417 3.201368 BFGS: 43 16:36:12 -342.165663 3.128084 BFGS: 44 16:36:13 -342.196511 3.056492 BFGS: 45 16:36:13 -342.213572 2.986580 BFGS: 46 16:36:13 -342.217852 3.056280 BFGS: 47 16:36:13 -342.182009 2.851715 BFGS: 48 16:36:13 -342.161812 2.786702 BFGS: 49 16:36:13 -342.130579 2.723287 BFGS: 50 16:36:13 -342.088839 2.661444 BFGS: 51 16:36:13 -342.037065 2.601149 BFGS: 52 16:36:13 -341.975779 2.542366 BFGS: 53 16:36:13 -341.905618 2.697179 BFGS: 54 16:36:13 -341.800342 2.429030 BFGS: 55 16:36:13 -341.716429 2.374548 BFGS: 56 16:36:13 -341.626646 2.321442 BFGS: 57 16:36:13 -341.531376 2.269674 BFGS: 58 16:36:13 -341.430976 2.219200 BFGS: 59 16:36:14 -341.325796 2.169975 BFGS: 60 16:36:14 -341.223255 2.121954 BFGS: 61 16:36:14 -341.109881 2.075070 BFGS: 62 16:36:14 -340.992927 2.124128 BFGS: 63 16:36:14 -340.859888 1.984427 BFGS: 64 16:36:14 -340.736000 1.940676 BFGS: 65 16:36:14 -340.609264 1.897857 BFGS: 66 16:36:14 -340.479838 1.855917 BFGS: 67 16:36:14 -340.347966 1.814787 BFGS: 68 16:36:14 -340.209296 1.856535 BFGS: 69 16:36:14 -340.058078 1.736837 BFGS: 70 16:36:14 -339.919967 1.697740 BFGS: 71 16:36:14 -339.775678 1.734891 BFGS: 72 16:36:14 -339.625093 1.694695 BFGS: 73 16:36:14 -339.472987 1.654986 BFGS: 74 16:36:14 -339.319400 1.615706 BFGS: 75 16:36:14 -339.164399 1.576791 BFGS: 76 16:36:14 -339.007973 1.538189 BFGS: 77 16:36:14 -338.850116 1.499847 BFGS: 78 16:36:14 -338.690800 1.461716 BFGS: 79 16:36:14 -338.529989 1.423745 BFGS: 80 16:36:14 -338.367640 1.385891 BFGS: 81 16:36:15 -338.189630 1.348987 BFGS: 82 16:36:15 -338.023937 1.311224 BFGS: 83 16:36:15 -337.856448 1.273472 BFGS: 84 16:36:15 -337.687056 1.235697 BFGS: 85 16:36:15 -337.515644 1.197877 BFGS: 86 16:36:15 -337.342083 1.159994 BFGS: 87 16:36:15 -337.166188 1.127959 BFGS: 88 16:36:15 -336.987844 1.134083 BFGS: 89 16:36:15 -336.806853 1.137416 BFGS: 90 16:36:15 -336.623015 1.137960 BFGS: 91 16:36:15 -336.436144 1.135707 BFGS: 92 16:36:15 -336.245975 1.130669 BFGS: 93 16:36:15 -336.052277 1.122828 BFGS: 94 16:36:15 -335.854727 1.112203 BFGS: 95 16:36:15 -335.653073 1.098778 BFGS: 96 16:36:15 -335.446897 1.082543 BFGS: 97 16:36:15 -335.235828 1.063493 BFGS: 98 16:36:15 -335.019431 1.054725 BFGS: 99 16:36:15 -334.797181 1.048394 BFGS: 100 16:36:15 -334.554527 1.041716 BFGS: 101 16:36:15 -334.319540 1.065851 BFGS: 102 16:36:15 -334.076711 1.089169 BFGS: 103 16:36:15 -333.825128 1.111529 BFGS: 104 16:36:15 -333.563712 1.132788 BFGS: 105 16:36:15 -333.291161 1.152771 BFGS: 106 16:36:15 -333.005873 1.171287 BFGS: 107 16:36:15 -332.705826 1.188106 BFGS: 108 16:36:15 -332.388392 1.202959 BFGS: 109 16:36:15 -332.050040 1.215494 BFGS: 110 16:36:15 -331.685832 1.225234 BFGS: 111 16:36:15 -331.288399 1.231474 BFGS: 112 16:36:16 -330.845752 1.233100 BFGS: 113 16:36:16 -330.336088 1.228042 BFGS: 114 16:36:16 -329.710740 1.211688 BFGS: 115 16:36:16 -328.964167 1.175570 BFGS: 116 16:36:16 -328.021114 1.095229 BFGS: 117 16:36:16 -327.581999 1.015792 BFGS: 118 16:36:16 -327.390092 0.943087 BFGS: 119 16:36:16 -327.311349 0.877460 BFGS: 120 16:36:16 -327.272223 0.814820 BFGS: 121 16:36:16 -327.231050 0.750866 BFGS: 122 16:36:16 -327.156395 0.682138 BFGS: 123 16:36:16 -327.026365 0.612261 BFGS: 124 16:36:16 -326.818944 0.541099 BFGS: 125 16:36:16 -326.513091 0.468295 BFGS: 126 16:36:16 -326.090000 0.393600 BFGS: 127 16:36:16 -325.532565 0.318128 BFGS: 128 16:36:16 -324.821662 0.311714 BFGS: 129 16:36:16 -323.928741 0.295669 BFGS: 130 16:36:16 -322.801942 0.267500 BFGS: 131 16:36:16 -321.898301 0.239439 BFGS: 132 16:36:16 -321.148258 0.212248 BFGS: 133 16:36:16 -320.500882 0.185864 BFGS: 134 16:36:16 -319.928705 0.160272 BFGS: 135 16:36:16 -319.416075 0.135472 BFGS: 136 16:36:16 -318.955028 0.111454 BFGS: 137 16:36:16 -318.545391 0.088182 BFGS: 138 16:36:16 -318.258634 0.069020 BFGS: 139 16:36:16 -318.209143 0.062406 BFGS: 140 16:36:16 -318.175469 0.048292 BFGS: 141 16:36:16 -318.224510 0.063043 BFGS: 142 16:36:16 -318.274885 0.070218 BFGS: 143 16:36:16 -319.010706 0.064241 BFGS: 144 16:36:16 -318.888414 0.105660 BFGS: 145 16:36:16 -318.502178 0.038805 BFGS: 146 16:36:17 -318.497958 0.042306 BFGS: 147 16:36:17 -318.298560 0.033080 BFGS: 148 16:36:17 -318.055562 0.021098 BFGS: 149 16:36:17 -317.656738 0.080914 BFGS: 150 16:36:17 -317.942745 0.063250 BFGS: 151 16:36:17 -318.846571 0.074772 BFGS: 152 16:36:17 -318.353026 0.045658 BFGS: 153 16:36:17 -317.542724 0.083534 BFGS: 154 16:36:17 -318.062160 0.054951 BFGS: 155 16:36:17 -318.922524 0.077304 BFGS: 156 16:36:17 -318.417924 0.049250 BFGS: 157 16:36:17 -317.564669 0.081341 BFGS: 158 16:36:17 -318.093301 0.053145 BFGS: 159 16:36:18 -318.946999 0.078083 BFGS: 160 16:36:18 -318.436671 0.050214 BFGS: 161 16:36:18 -317.586279 0.079918 BFGS: 162 16:36:18 -318.105650 0.032344 BFGS: 163 16:36:18 -317.954107 0.024199 BFGS: 164 16:36:18 -317.498207 0.084450 BFGS: 165 16:36:18 -317.850932 0.018675 BFGS: 166 16:36:18 -317.786208 0.069315 BFGS: 167 16:36:18 -317.836849 0.017922 BFGS: 168 16:36:18 -317.826605 0.067187 BFGS: 169 16:36:18 -317.834994 0.066743 BFGS: 170 16:36:18 -318.680299 0.063373 BFGS: 171 16:36:18 -318.265761 0.040994 BFGS: 172 16:36:18 -317.505043 0.084071 BFGS: 173 16:36:18 -318.014471 0.057263 BFGS: 174 16:36:18 -318.862218 0.073328 BFGS: 175 16:36:19 -318.383585 0.047376 BFGS: 176 16:36:19 -317.537941 0.082357 BFGS: 177 16:36:19 -318.072610 0.054182 BFGS: 178 16:36:19 -318.921008 0.076543 BFGS: 179 16:36:19 -318.421696 0.049442 BFGS: 180 16:36:19 -317.575626 0.080378 BFGS: 181 16:36:19 -318.097297 0.052870 BFGS: 182 16:36:19 -318.946016 0.077916 BFGS: 183 16:36:19 -318.437872 0.050323 BFGS: 184 16:36:19 -317.591552 0.079542 BFGS: 185 16:36:19 -318.107302 0.032487 BFGS: 186 16:36:19 -317.956484 0.060313 BFGS: 187 16:36:19 -318.054301 0.055143 BFGS: 188 16:36:19 -318.902158 0.075532 BFGS: 189 16:36:19 -318.409545 0.048803 BFGS: 190 16:36:19 -317.563883 0.080991 BFGS: 191 16:36:20 -318.089429 0.053279 BFGS: 192 16:36:20 -318.937750 0.077488 BFGS: 193 16:36:20 -318.432576 0.050054 BFGS: 194 16:36:20 -317.586658 0.079794 BFGS: 195 16:36:20 -318.104341 0.052485 BFGS: 196 16:36:20 -318.952838 0.078316 BFGS: 197 16:36:20 -318.442335 0.050586 BFGS: 198 16:36:21 -317.595837 0.005287 BFGS: 199 16:36:21 -317.495754 0.001896 BFGS: 200 16:36:21 -317.495017 0.084604 BFGS: 201 16:36:21 -317.496190 0.084550 BFGS: 202 16:36:21 -317.779699 0.068310 BFGS: 203 16:36:21 -318.076409 0.049833 BFGS: 204 16:36:21 -318.386707 0.061890 BFGS: 205 16:36:21 -318.160496 0.043496 BFGS: 206 16:36:21 -318.208553 0.040138 BFGS: 207 16:36:21 -318.467879 0.026708 BFGS: 208 16:36:22 -318.484815 0.026165 BFGS: 209 16:36:22 -318.738214 0.017526 BFGS: 210 16:36:22 -318.903306 0.012181 BFGS: 211 16:36:22 -319.041961 0.023009 BFGS: 212 16:36:22 -319.101871 0.026025 BFGS: 213 16:36:22 -319.089491 0.086627 BFGS: 214 16:36:22 -319.056558 0.085247 BFGS: 215 16:36:22 -319.063942 0.086402 BFGS: 216 16:36:22 -319.060737 0.086435 BFGS: 217 16:36:22 -319.043082 0.085279 BFGS: 218 16:36:22 -319.003170 0.082314 BFGS: 219 16:36:22 -318.890703 0.052190 BFGS: 220 16:36:23 -318.933545 0.030814 BFGS: 221 16:36:23 -319.002473 0.082177 BFGS: 222 16:36:23 -318.952688 0.078977 BFGS: 223 16:36:23 -318.527767 0.062967 BFGS: 224 16:36:23 -318.694386 0.026809 BFGS: 225 16:36:23 -318.900689 0.077489 BFGS: 226 16:36:23 -318.751548 0.068281 BFGS: 227 16:36:23 -318.196439 0.054165 BFGS: 228 16:36:23 -318.452855 0.051488 BFGS: 229 16:36:23 -318.343514 0.040550 BFGS: 230 16:36:23 -318.388943 0.037327 BFGS: 231 16:36:23 -318.653596 0.065084 BFGS: 232 16:36:23 -318.484401 0.031273 BFGS: 233 16:36:23 -318.535495 0.057497 BFGS: 234 16:36:23 -318.502457 0.030293 BFGS: 235 16:36:23 -318.513873 0.029684 BFGS: 236 16:36:23 -319.077563 0.086505 BFGS: 237 16:36:23 -318.658090 0.063849 BFGS: 238 16:36:23 -317.734146 0.070939 BFGS: 239 16:36:23 -318.219965 0.045332 BFGS: 240 16:36:23 -319.086304 0.086930 BFGS: 241 16:36:23 -318.516696 0.029633 BFGS: 242 16:36:24 -318.661153 0.063977 BFGS: 243 16:36:24 -318.562566 0.027206 BFGS: 244 16:36:24 -318.591673 0.060241 BFGS: 245 16:36:24 -318.571320 0.059147 BFGS: 246 16:36:24 -317.662773 0.074651 BFGS: 247 16:36:24 -318.169140 0.048020 BFGS: 248 16:36:24 -319.079557 0.086542 BFGS: 249 16:36:24 -318.493614 0.030869 BFGS: 250 16:36:24 -318.647176 0.063219 BFGS: 251 16:36:24 -318.544119 0.028191 BFGS: 252 16:36:24 -318.575586 0.059374 BFGS: 253 16:36:24 -318.554390 0.027646 BFGS: 254 16:36:24 -318.561264 0.027282 BFGS: 255 16:36:24 -319.075943 0.086322 BFGS: 256 16:36:24 -318.684386 0.065211 BFGS: 257 16:36:24 -317.782256 0.068339 BFGS: 258 16:36:24 -318.243501 0.044091 BFGS: 259 16:36:24 -319.084870 0.086806 BFGS: 260 16:36:24 -318.526526 0.029126 BFGS: 261 16:36:24 -318.666279 0.064239 BFGS: 262 16:36:25 -318.570234 0.026808 BFGS: 263 16:36:25 -318.598190 0.060587 BFGS: 264 16:36:25 -318.578503 0.059530 BFGS: 265 16:36:25 -317.675456 0.073949 BFGS: 266 16:36:25 -318.175340 0.047684 BFGS: 267 16:36:25 -319.081078 0.086605 BFGS: 268 16:36:25 -318.496508 0.030718 BFGS: 269 16:36:25 -318.649018 0.063314 BFGS: 270 16:36:25 -318.546445 0.028069 BFGS: 271 16:36:25 -318.577633 0.059483 BFGS: 272 16:36:25 -318.556584 0.027531 BFGS: 273 16:36:25 -318.563382 0.027170 BFGS: 274 16:36:25 -319.076080 0.086335 BFGS: 275 16:36:25 -318.685642 0.065279 BFGS: 276 16:36:25 -317.781980 0.068367 BFGS: 277 16:36:25 -318.243814 0.044077 BFGS: 278 16:36:25 -319.084935 0.086816 BFGS: 279 16:36:25 -318.526684 0.029118 BFGS: 280 16:36:25 -318.666384 0.064246 BFGS: 281 16:36:25 -318.570366 0.026800 BFGS: 282 16:36:25 -318.598307 0.060593 BFGS: 283 16:36:25 -318.578627 0.059536 BFGS: 284 16:36:25 -317.675449 0.073946 BFGS: 285 16:36:25 -318.175381 0.047682 BFGS: 286 16:36:25 -319.081342 0.086620 BFGS: 287 16:36:25 -318.496586 0.030713 BFGS: 288 16:36:25 -318.649111 0.063319 BFGS: 289 16:36:25 -318.546521 0.028065 BFGS: 290 16:36:25 -318.577709 0.059487 BFGS: 291 16:36:25 -318.556658 0.027527 BFGS: 292 16:36:25 -318.563457 0.027167 BFGS: 293 16:36:25 -319.076462 0.086355 BFGS: 294 16:36:25 -318.685755 0.065285 BFGS: 295 16:36:25 -317.781645 0.016977 BFGS: 296 16:36:25 -317.465675 0.084913 BFGS: 297 16:36:25 -317.728878 0.014175 BFGS: 298 16:36:26 -317.691586 0.073103 BFGS: 299 16:36:26 -317.723197 0.071447 BFGS: 300 16:36:26 -318.625130 0.062048 BFGS: 301 16:36:26 -318.205523 0.046093 BFGS: 302 16:36:26 -318.384429 0.036643 BFGS: 303 16:36:26 -319.079741 0.086536 BFGS: 304 16:36:26 -318.590631 0.060182 BFGS: 305 16:36:26 -317.687666 0.073307 BFGS: 306 16:36:26 -318.183132 0.047274 BFGS: 307 16:36:26 -319.086497 0.086899 BFGS: 308 16:36:26 -318.500978 0.030481 BFGS: 309 16:36:26 -318.652482 0.063500 BFGS: 310 16:36:26 -318.550231 0.027868 BFGS: 311 16:36:26 -318.581099 0.059669 BFGS: 312 16:36:26 -318.560197 0.027340 BFGS: 313 16:36:26 -318.566902 0.026984 BFGS: 314 16:36:26 -319.075963 0.086335 BFGS: 315 16:36:26 -318.687662 0.065388 BFGS: 316 16:36:26 -317.783908 0.068268 BFGS: 317 16:36:26 -318.245079 0.044011 BFGS: 318 16:36:27 -319.084894 0.086814 BFGS: 319 16:36:27 -318.527231 0.029088 BFGS: 320 16:36:27 -318.666681 0.064262 BFGS: 321 16:36:27 -318.570357 0.059092 BFGS: 322 16:36:27 -317.667299 0.074372 BFGS: 323 16:36:27 -318.170119 0.047959 BFGS: 324 16:36:27 -319.076004 0.086331 BFGS: 325 16:36:27 -318.493196 0.030894 BFGS: 326 16:36:27 -318.646246 0.063166 BFGS: 327 16:36:27 -318.543582 0.028221 BFGS: 328 16:36:27 -318.574968 0.059340 BFGS: 329 16:36:27 -318.553838 0.027677 BFGS: 330 16:36:27 -318.560698 0.027313 BFGS: 331 16:36:27 -319.076436 0.086356 BFGS: 332 16:36:27 -318.684154 0.065199 BFGS: 333 16:36:27 -317.780586 0.068440 BFGS: 334 16:36:27 -318.242447 0.041522 BFGS: 335 16:36:27 -318.067716 0.032195 BFGS: 336 16:36:27 -317.466555 0.084868 BFGS: 337 16:36:27 -317.902465 0.062044 BFGS: 338 16:36:27 -318.806480 0.071792 BFGS: 339 16:36:28 -318.321099 0.039992 BFGS: 340 16:36:28 -318.494746 0.030811 BFGS: 341 16:36:28 -319.078433 0.086464 BFGS: 342 16:36:28 -318.647553 0.063236 BFGS: 343 16:36:28 -317.744129 0.070349 BFGS: 344 16:36:28 -318.219471 0.045359 BFGS: 345 16:36:28 -319.085550 0.086848 BFGS: 346 16:36:28 -318.516218 0.029672 BFGS: 347 16:36:28 -318.660679 0.063940 BFGS: 348 16:36:28 -318.562121 0.027238 BFGS: 349 16:36:28 -318.591243 0.060214 BFGS: 350 16:36:28 -318.570886 0.059121 BFGS: 351 16:36:28 -317.667844 0.074341 BFGS: 352 16:36:28 -318.170462 0.047941 BFGS: 353 16:36:28 -319.076346 0.086349 BFGS: 354 16:36:28 -318.493415 0.030882 BFGS: 355 16:36:28 -318.646431 0.063175 BFGS: 356 16:36:28 -318.543772 0.028211 BFGS: 357 16:36:28 -318.575144 0.059349 BFGS: 358 16:36:28 -318.554020 0.027667 BFGS: 359 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0.026786 BFGS: 9696 16:39:00 -319.075965 0.086312 BFGS: 9697 16:39:00 -318.689838 0.065507 BFGS: 9698 16:39:00 -317.787701 0.068081 BFGS: 9699 16:39:00 -318.246999 0.043907 BFGS: 9700 16:39:00 -319.084634 0.086782 BFGS: 9701 16:39:00 -318.528033 0.029045 BFGS: 9702 16:39:00 -318.667090 0.064286 BFGS: 9703 16:39:00 -318.570981 0.059125 BFGS: 9704 16:39:00 -317.666967 0.074381 BFGS: 9705 16:39:00 -318.170238 0.047956 BFGS: 9706 16:39:00 -319.074545 0.086273 BFGS: 9707 16:39:00 -318.492896 0.030912 BFGS: 9708 16:39:00 -318.645793 0.063140 BFGS: 9709 16:39:00 -318.543264 0.028237 BFGS: 9710 16:39:00 -318.574629 0.059322 BFGS: 9711 16:39:00 -318.553520 0.027693 BFGS: 9712 16:39:00 -318.559937 0.058533 BFGS: 9713 16:39:00 -318.555722 0.027577 BFGS: 9714 16:39:00 -318.557213 0.027498 BFGS: 9715 16:39:00 -319.075456 0.086296 BFGS: 9716 16:39:00 -318.681965 0.065081 BFGS: 9717 16:39:00 -317.777641 0.068584 BFGS: 9718 16:39:00 -318.241242 0.044214 BFGS: 9719 16:39:01 -319.085112 0.086837 BFGS: 9720 16:39:01 -318.525581 0.029178 BFGS: 9721 16:39:01 -318.665795 0.064213 BFGS: 9722 16:39:01 -318.569498 0.026845 BFGS: 9723 16:39:01 -318.597565 0.060553 BFGS: 9724 16:39:01 -318.577813 0.059493 BFGS: 9725 16:39:01 -317.674187 0.074008 BFGS: 9726 16:39:01 -318.174726 0.047719 BFGS: 9727 16:39:01 -319.079570 0.086538 BFGS: 9728 16:39:01 -318.495903 0.030751 BFGS: 9729 16:39:01 -318.648395 0.063280 BFGS: 9730 16:39:01 -318.545888 0.028098 BFGS: 9731 16:39:01 -318.577090 0.059454 BFGS: 9732 16:39:01 -318.556041 0.027560 BFGS: 9733 16:39:01 -318.562847 0.027199 BFGS: 9734 16:39:01 -319.076230 0.086333 BFGS: 9735 16:39:01 -318.685366 0.065266 BFGS: 9736 16:39:01 -317.782800 0.068335 BFGS: 9737 16:39:01 -318.243992 0.044066 BFGS: 9738 16:39:01 -319.084773 0.086796 BFGS: 9739 16:39:01 -318.526735 0.029114 BFGS: 9740 16:39:01 -318.666387 0.064247 BFGS: 9741 16:39:01 -318.570397 0.026799 BFGS: 9742 16:39:01 -318.598329 0.060594 BFGS: 9743 16:39:01 -318.578656 0.059538 BFGS: 9744 16:39:01 -317.675645 0.073936 BFGS: 9745 16:39:01 -318.175004 0.037922 BFGS: 9746 16:39:01 -318.005833 0.056614 BFGS: 9747 16:39:01 -318.107383 0.051266 BFGS: 9748 16:39:01 -319.012477 0.082906 BFGS: 9749 16:39:01 -318.452330 0.052755 BFGS: 9750 16:39:01 -317.549494 0.080530 BFGS: 9751 16:39:01 -318.094622 0.051940 BFGS: 9752 16:39:01 -318.998937 0.082183 BFGS: 9753 16:39:01 -318.444388 0.033478 BFGS: 9754 16:39:01 -318.604380 0.060918 BFGS: 9755 16:39:01 -318.501270 0.030464 BFGS: 9756 16:39:01 -318.535780 0.028635 BFGS: 9757 16:39:01 -319.076542 0.086381 BFGS: 9758 16:39:01 -318.669929 0.064434 BFGS: 9759 16:39:01 -317.764226 0.069275 BFGS: 9760 16:39:01 -318.233087 0.044647 BFGS: 9761 16:39:01 -319.085536 0.086882 BFGS: 9762 16:39:01 -318.522090 0.029365 BFGS: 9763 16:39:01 -318.663919 0.064110 BFGS: 9764 16:39:01 -318.566312 0.058877 BFGS: 9765 16:39:01 -317.665086 0.074507 BFGS: 9766 16:39:01 -318.168065 0.048066 BFGS: 9767 16:39:01 -319.075245 0.086274 BFGS: 9768 16:39:01 -318.492187 0.030946 BFGS: 9769 16:39:01 -318.645561 0.063130 BFGS: 9770 16:39:01 -318.542757 0.028265 BFGS: 9771 16:39:01 -318.574232 0.059301 BFGS: 9772 16:39:01 -318.553057 0.027718 BFGS: 9773 16:39:01 -318.559942 0.027353 BFGS: 9774 16:39:01 -319.076154 0.086358 BFGS: 9775 16:39:01 -318.683658 0.065170 BFGS: 9776 16:39:02 -317.777721 0.068568 BFGS: 9777 16:39:02 -318.241362 0.041458 BFGS: 9778 16:39:02 -318.066792 0.053409 BFGS: 9779 16:39:02 -318.165277 0.048212 BFGS: 9780 16:39:02 -319.073528 0.086166 BFGS: 9781 16:39:02 -318.490659 0.031024 BFGS: 9782 16:39:02 -318.644408 0.063070 BFGS: 9783 16:39:02 -318.541475 0.028334 BFGS: 9784 16:39:02 -318.573064 0.059238 BFGS: 9785 16:39:02 -318.551836 0.027782 BFGS: 9786 16:39:02 -318.558754 0.027416 BFGS: 9787 16:39:02 -319.076604 0.086394 BFGS: 9788 16:39:02 -318.683049 0.065136 BFGS: 9789 16:39:02 -317.775942 0.068650 BFGS: 9790 16:39:02 -318.241039 0.044230 BFGS: 9791 16:39:02 -319.085506 0.086896 BFGS: 9792 16:39:02 -318.525106 0.056654 BFGS: 9793 16:39:02 -317.618039 0.076916 BFGS: 9794 16:39:02 -318.140026 0.049551 BFGS: 9795 16:39:02 -319.041393 0.084518 BFGS: 9796 16:39:02 -318.472352 0.053818 BFGS: 9797 16:39:02 -317.564645 0.005528 BFGS: 9798 16:39:02 -317.461738 0.000052 BFGS: 9799 16:39:02 -317.462071 0.085093 BFGS: 9800 16:39:02 -317.462120 0.079669 BFGS: 9801 16:39:02 -317.462232 0.085048 BFGS: 9802 16:39:02 -317.462401 0.085059 BFGS: 9803 16:39:02 -317.550382 0.010227 BFGS: 9804 16:39:02 -317.529835 0.004760 BFGS: 9805 16:39:02 -317.513146 0.082372 BFGS: 9806 16:39:02 -317.529726 0.081499 BFGS: 9807 16:39:03 -318.443133 0.033599 BFGS: 9808 16:39:03 -319.084414 0.086758 BFGS: 9809 16:39:03 -318.621326 0.061812 BFGS: 9810 16:39:03 -317.717398 0.071752 BFGS: 9811 16:39:03 -318.202528 0.046255 BFGS: 9812 16:39:03 -319.086023 0.086875 BFGS: 9813 16:39:03 -318.509064 0.030053 BFGS: 9814 16:39:03 -318.656822 0.063733 BFGS: 9815 16:39:03 -318.556526 0.027535 BFGS: 9816 16:39:03 -318.586463 0.059957 BFGS: 9817 16:39:03 -318.566084 0.027027 BFGS: 9818 16:39:03 -318.572112 0.059187 BFGS: 9819 16:39:03 -318.568112 0.026919 BFGS: 9820 16:39:03 -318.569060 0.059023 BFGS: 9821 16:39:03 -318.568547 0.026896 BFGS: 9822 16:39:03 -318.568845 0.026881 BFGS: 9823 16:39:03 -319.074913 0.086402 BFGS: 9824 16:39:03 -318.688587 0.065445 BFGS: 9825 16:39:03 -317.782856 0.068382 BFGS: 9826 16:39:03 -318.245042 0.044023 BFGS: 9827 16:39:03 -319.084935 0.086850 BFGS: 9828 16:39:03 -318.527222 0.029088 BFGS: 9829 16:39:03 -318.666683 0.064266 BFGS: 9830 16:39:03 -318.570351 0.059093 BFGS: 9831 16:39:03 -317.666857 0.074404 BFGS: 9832 16:39:03 -318.169989 0.047968 BFGS: 9833 16:39:03 -319.075873 0.086332 BFGS: 9834 16:39:03 -318.493109 0.030898 BFGS: 9835 16:39:03 -318.646173 0.063162 BFGS: 9836 16:39:03 -318.543508 0.028225 BFGS: 9837 16:39:03 -318.574898 0.059336 BFGS: 9838 16:39:03 -318.553767 0.027680 BFGS: 9839 16:39:03 -318.560628 0.027316 BFGS: 9840 16:39:03 -319.075992 0.086331 BFGS: 9841 16:39:03 -318.684035 0.065193 BFGS: 9842 16:39:04 -317.780212 0.068460 BFGS: 9843 16:39:04 -318.242731 0.044135 BFGS: 9844 16:39:04 -319.084974 0.086820 BFGS: 9845 16:39:04 -318.525774 0.056696 BFGS: 9846 16:39:04 -317.622900 0.076700 BFGS: 9847 16:39:04 -318.141183 0.036118 BFGS: 9848 16:39:04 -317.975371 0.058213 BFGS: 9849 16:39:04 -318.077959 0.052818 BFGS: 9850 16:39:04 -318.982766 0.081302 BFGS: 9851 16:39:04 -318.433829 0.034034 BFGS: 9852 16:39:04 -318.595294 0.060431 BFGS: 9853 16:39:04 -318.492150 0.030948 BFGS: 9854 16:39:04 -318.527222 0.029089 BFGS: 9855 16:39:04 -319.076599 0.086370 BFGS: 9856 16:39:04 -318.665131 0.064179 BFGS: 9857 16:39:04 -317.761469 0.069439 BFGS: 9858 16:39:04 -318.230663 0.044770 BFGS: 9859 16:39:04 -319.085291 0.086836 BFGS: 9860 16:39:04 -318.520566 0.056417 BFGS: 9861 16:39:04 -317.617776 0.076968 BFGS: 9862 16:39:04 -318.138318 0.049635 BFGS: 9863 16:39:04 -319.043763 0.084593 BFGS: 9864 16:39:04 -318.472702 0.031981 BFGS: 9865 16:39:04 -318.628824 0.062231 BFGS: 9866 16:39:04 -318.525820 0.029163 BFGS: 9867 16:39:04 -318.558815 0.027413 BFGS: 9868 16:39:04 -319.076119 0.086337 BFGS: 9869 16:39:04 -318.683010 0.065138 BFGS: 9870 16:39:04 -317.779261 0.068508 BFGS: 9871 16:39:04 -318.242098 0.044168 BFGS: 9872 16:39:04 -319.084990 0.086820 BFGS: 9873 16:39:04 -318.525498 0.056682 BFGS: 9874 16:39:04 -317.622179 0.008516 BFGS: 9875 16:39:04 -317.463513 0.085029 BFGS: 9876 16:39:04 -317.608145 0.077475 BFGS: 9877 16:39:04 -318.510618 0.029965 BFGS: 9878 16:39:04 -319.082211 0.086668 BFGS: 9879 16:39:04 -318.656956 0.063740 BFGS: 9880 16:39:04 -317.753383 0.069863 BFGS: 9881 16:39:04 -318.225452 0.045045 BFGS: 9882 16:39:04 -319.085421 0.086843 BFGS: 9883 16:39:04 -318.518774 0.029537 BFGS: 9884 16:39:04 -318.662069 0.064014 BFGS: 9885 16:39:04 -318.564130 0.027131 BFGS: 9886 16:39:04 -318.592962 0.060306 BFGS: 9887 16:39:04 -318.572771 0.059222 BFGS: 9888 16:39:04 -317.669746 0.074245 BFGS: 9889 16:39:04 -318.171675 0.047878 BFGS: 9890 16:39:04 -319.077319 0.086405 BFGS: 9891 16:39:04 -318.493694 0.054974 BFGS: 9892 16:39:04 -317.591056 0.078365 BFGS: 9893 16:39:04 -318.121155 0.050540 BFGS: 9894 16:39:04 -319.026488 0.083660 BFGS: 9895 16:39:04 -318.461667 0.032564 BFGS: 9896 16:39:04 -318.619383 0.061724 BFGS: 9897 16:39:04 -318.515825 0.056163 BFGS: 9898 16:39:04 -317.613333 0.077203 BFGS: 9899 16:39:04 -318.135367 0.049791 BFGS: 9900 16:39:04 -319.040767 0.084431 BFGS: 9901 16:39:04 -318.470800 0.032081 BFGS: 9902 16:39:04 -318.627197 0.062143 BFGS: 9903 16:39:04 -318.524171 0.029251 BFGS: 9904 16:39:04 -318.557273 0.027495 BFGS: 9905 16:39:04 -319.076215 0.086344 BFGS: 9906 16:39:04 -318.682138 0.065091 BFGS: 9907 16:39:04 -317.778371 0.068555 BFGS: 9908 16:39:04 -318.241533 0.044198 BFGS: 9909 16:39:04 -319.085012 0.086821 BFGS: 9910 16:39:04 -318.525697 0.029170 BFGS: 9911 16:39:04 -318.665846 0.064217 BFGS: 9912 16:39:04 -318.569586 0.026841 BFGS: 9913 16:39:04 -318.597638 0.060557 BFGS: 9914 16:39:04 -318.577895 0.059497 BFGS: 9915 16:39:04 -317.674771 0.073981 BFGS: 9916 16:39:04 -318.174483 0.037895 BFGS: 9917 16:39:04 -318.005342 0.056639 BFGS: 9918 16:39:04 -318.106477 0.034265 BFGS: 9919 16:39:04 -318.068633 0.053310 BFGS: 9920 16:39:04 -318.091939 0.052080 BFGS: 9921 16:39:04 -318.997600 0.082089 BFGS: 9922 16:39:04 -318.443018 0.033549 BFGS: 9923 16:39:04 -318.603377 0.060865 BFGS: 9924 16:39:04 -318.500141 0.030525 BFGS: 9925 16:39:04 -318.534759 0.028689 BFGS: 9926 16:39:04 -319.076495 0.086368 BFGS: 9927 16:39:04 -318.669350 0.064405 BFGS: 9928 16:39:04 -317.765636 0.069222 BFGS: 9929 16:39:05 -318.233351 0.044629 BFGS: 9930 16:39:05 -319.085217 0.086832 BFGS: 9931 16:39:05 -318.522162 0.029357 BFGS: 9932 16:39:05 -318.663914 0.064113 BFGS: 9933 16:39:05 -318.566796 0.026989 BFGS: 9934 16:39:05 -318.595246 0.060429 BFGS: 9935 16:39:05 -318.575274 0.059357 BFGS: 9936 16:39:05 -317.671977 0.074129 BFGS: 9937 16:39:05 -318.173198 0.047798 BFGS: 9938 16:39:05 -319.078933 0.086494 BFGS: 9939 16:39:05 -318.495134 0.030791 BFGS: 9940 16:39:05 -318.647860 0.063252 BFGS: 9941 16:39:05 -318.545255 0.028132 BFGS: 9942 16:39:05 -318.576522 0.059424 BFGS: 9943 16:39:05 -318.555441 0.027592 BFGS: 9944 16:39:05 -318.562265 0.027230 BFGS: 9945 16:39:05 -319.076128 0.086334 BFGS: 9946 16:39:05 -318.685006 0.065245 BFGS: 9947 16:39:05 -317.781311 0.068400 BFGS: 9948 16:39:05 -318.243395 0.044100 BFGS: 9949 16:39:05 -319.084960 0.086818 BFGS: 9950 16:39:05 -318.526063 0.056712 BFGS: 9951 16:39:05 -317.623199 0.076684 BFGS: 9952 16:39:05 -318.141817 0.049451 BFGS: 9953 16:39:05 -319.047297 0.084784 BFGS: 9954 16:39:05 -318.474953 0.031861 BFGS: 9955 16:39:05 -318.630745 0.062334 BFGS: 9956 16:39:05 -318.527771 0.029060 BFGS: 9957 16:39:05 -318.560639 0.027316 BFGS: 9958 16:39:05 -319.076082 0.086333 BFGS: 9959 16:39:05 -318.684057 0.065194 BFGS: 9960 16:39:05 -317.780338 0.068451 BFGS: 9961 16:39:05 -318.242779 0.044132 BFGS: 9962 16:39:05 -319.084973 0.086818 BFGS: 9963 16:39:05 -318.525795 0.056698 BFGS: 9964 16:39:05 -317.622935 0.076697 BFGS: 9965 16:39:05 -318.141646 0.049460 BFGS: 9966 16:39:05 -319.047114 0.084775 BFGS: 9967 16:39:05 -318.474399 0.053937 BFGS: 9968 16:39:05 -317.571869 0.079367 BFGS: 9969 16:39:05 -318.108833 0.051190 BFGS: 9970 16:39:05 -319.014101 0.082991 BFGS: 9971 16:39:05 -318.453748 0.032982 BFGS: 9972 16:39:05 -318.612577 0.061359 BFGS: 9973 16:39:05 -318.509410 0.030033 BFGS: 9974 16:39:05 -318.543446 0.028228 BFGS: 9975 16:39:05 -319.076339 0.086357 BFGS: 9976 16:39:05 -318.674242 0.064667 BFGS: 9977 16:39:05 -317.770528 0.068965 BFGS: 9978 16:39:05 -318.236045 0.041180 BFGS: 9979 16:39:05 -318.062122 0.053653 BFGS: 9980 16:39:05 -318.160732 0.048453 BFGS: 9981 16:39:05 -319.066801 0.085830 BFGS: 9982 16:39:05 -318.487222 0.031211 BFGS: 9983 16:39:05 -318.641227 0.062896 BFGS: 9984 16:39:05 -318.538416 0.028495 BFGS: 9985 16:39:05 -318.570595 0.026788 BFGS: 9986 16:39:05 -319.076077 0.086335 BFGS: 9987 16:39:06 -318.689831 0.065505 BFGS: 9988 16:39:06 -317.786007 0.068154 BFGS: 9989 16:39:06 -318.246445 0.043939 BFGS: 9990 16:39:06 -319.084879 0.086814 BFGS: 9991 16:39:06 -318.527828 0.029057 BFGS: 9992 16:39:06 -318.667012 0.064280 BFGS: 9993 16:39:06 -318.570829 0.059118 BFGS: 9994 16:39:06 -317.667687 0.074352 BFGS: 9995 16:39:06 -318.170397 0.047945 BFGS: 9996 16:39:06 -319.076034 0.086336 BFGS: 9997 16:39:06 -318.493315 0.030887 BFGS: 9998 16:39:06 -318.646315 0.063169 BFGS: 9999 16:39:06 -318.543675 0.028216 BFGS: 10000 16:39:06 -318.575048 0.059344 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.4762563248982682e-06 eV/Angstrom Maximum stress component: 0.0015201715778669495 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 7.49999994e-01 2.50000000e-01] [2.99023171e-31 2.50000006e-01 7.50000000e-01] [5.00000000e-01 2.49999994e-01 2.50000000e-01] [5.00000000e-01 7.50000006e-01 7.50000000e-01] [3.33333342e-01 7.49999992e-01 2.50000000e-01] [6.66666658e-01 2.50000008e-01 7.50000000e-01] [6.66666658e-01 7.49999992e-01 2.50000000e-01] [3.33333342e-01 2.50000008e-01 7.50000000e-01] [8.33333342e-01 2.49999992e-01 2.50000000e-01] [1.66666658e-01 7.50000008e-01 7.50000000e-01] [1.66666658e-01 2.49999992e-01 2.50000000e-01] [8.33333342e-01 7.50000008e-01 7.50000000e-01]] cellpar = Cell([[11.885929194720712, -1.7291486426487714e-34, 0.0], [-4.818000757715179e-35, 5.6033141540581335, 0.0], [0.0, 0.0, 5.603314144159776]]) forces = [[ 3.34873803e-43 -3.89456792e-08 -3.70796226e-23] [-3.34873803e-43 3.89456792e-08 3.70796226e-23] [ 3.34873803e-43 -3.89456792e-08 -7.41592452e-23] [-3.34873803e-43 3.89456792e-08 7.41592452e-23] [-1.47625632e-06 4.64777687e-08 0.00000000e+00] [ 1.47625632e-06 -4.64777687e-08 0.00000000e+00] [ 1.47625632e-06 4.64777687e-08 -7.41592452e-23] [-1.47625632e-06 -4.64777687e-08 7.41592452e-23] [-1.47625632e-06 4.64777687e-08 -3.70796226e-23] [ 1.47625632e-06 -4.64777687e-08 3.70796226e-23] [ 1.47625632e-06 4.64777687e-08 -7.41592452e-23] [-1.47625632e-06 -4.64777687e-08 7.41592452e-23]] stress = [-1.51565763e-03 -1.52017136e-03 -1.52017158e-03 0.00000000e+00 0.00000000e+00 9.25262200e-35] energy per atom = -26.54792066270467 =============================================== 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_cI2_229_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.