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 16:26:03 -242.349976 35.5230 BFGS: 1 16:26:03 -259.752158 29.1981 BFGS: 2 16:26:03 -274.906028 24.1503 BFGS: 3 16:26:03 -286.062599 20.7270 BFGS: 4 16:26:03 -294.750447 18.2324 BFGS: 5 16:26:03 -301.852525 16.2892 BFGS: 6 16:26:03 -307.888282 14.6855 BFGS: 7 16:26:03 -313.031719 13.3368 BFGS: 8 16:26:03 -316.966717 12.2974 BFGS: 9 16:26:03 -319.791152 11.5099 BFGS: 10 16:26:03 -322.397614 10.7922 BFGS: 11 16:26:03 -324.568655 10.1747 BFGS: 12 16:26:03 -326.408377 9.6312 BFGS: 13 16:26:03 -327.991946 9.1441 BFGS: 14 16:26:03 -329.371523 8.7013 BFGS: 15 16:26:03 -330.431193 8.3172 BFGS: 16 16:26:03 -331.532461 7.9360 BFGS: 17 16:26:03 -332.390119 7.5980 BFGS: 18 16:26:03 -333.293477 7.2610 BFGS: 19 16:26:03 -334.206693 6.9301 BFGS: 20 16:26:03 -334.904042 6.6347 BFGS: 21 16:26:03 -335.541958 6.3531 BFGS: 22 16:26:03 -336.126910 6.0843 BFGS: 23 16:26:03 -336.783224 5.8121 BFGS: 24 16:26:03 -337.392051 5.5518 BFGS: 25 16:26:03 -337.952963 5.3028 BFGS: 26 16:26:03 -338.469331 5.0643 BFGS: 27 16:26:03 -338.944149 4.8358 BFGS: 28 16:26:04 -339.379203 4.6165 BFGS: 29 16:26:04 -339.693663 4.4146 BFGS: 30 16:26:04 -339.978987 4.2203 BFGS: 31 16:26:04 -340.315084 4.1196 BFGS: 32 16:26:04 -340.555862 3.8433 BFGS: 33 16:26:04 -340.836210 3.9373 BFGS: 34 16:26:04 -341.036273 3.6530 BFGS: 35 16:26:04 -341.268300 3.5707 BFGS: 36 16:26:04 -341.476909 3.6758 BFGS: 37 16:26:04 -341.614985 3.4126 BFGS: 38 16:26:04 -341.781978 3.5116 BFGS: 39 16:26:04 -341.891586 3.4315 BFGS: 40 16:26:04 -341.984045 3.3531 BFGS: 41 16:26:04 -342.060076 3.2764 BFGS: 42 16:26:04 -342.120417 3.2014 BFGS: 43 16:26:04 -342.165663 3.1281 BFGS: 44 16:26:04 -342.196511 3.0565 BFGS: 45 16:26:04 -342.213572 2.9866 BFGS: 46 16:26:04 -342.217852 3.0563 BFGS: 47 16:26:04 -342.182009 2.8517 BFGS: 48 16:26:04 -342.161812 2.7867 BFGS: 49 16:26:04 -342.130579 2.7233 BFGS: 50 16:26:04 -342.088839 2.6614 BFGS: 51 16:26:04 -342.037065 2.6011 BFGS: 52 16:26:04 -341.975779 2.5424 BFGS: 53 16:26:04 -341.905618 2.6972 BFGS: 54 16:26:04 -341.800342 2.4290 BFGS: 55 16:26:04 -341.716429 2.3745 BFGS: 56 16:26:04 -341.626646 2.3214 BFGS: 57 16:26:04 -341.531376 2.2697 BFGS: 58 16:26:04 -341.430976 2.2192 BFGS: 59 16:26:04 -341.325796 2.1700 BFGS: 60 16:26:04 -341.223255 2.1220 BFGS: 61 16:26:04 -341.109881 2.0751 BFGS: 62 16:26:04 -340.992656 2.0293 BFGS: 63 16:26:04 -340.872125 2.0770 BFGS: 64 16:26:04 -340.736048 1.9407 BFGS: 65 16:26:04 -340.609110 1.8979 BFGS: 66 16:26:04 -340.479484 1.8559 BFGS: 67 16:26:04 -340.347413 1.8148 BFGS: 68 16:26:04 -340.208302 1.7755 BFGS: 69 16:26:04 -340.067207 1.7369 BFGS: 70 16:26:04 -339.928962 1.7745 BFGS: 71 16:26:04 -339.773967 1.6603 BFGS: 72 16:26:04 -339.631922 1.6223 BFGS: 73 16:26:04 -339.488460 1.6551 BFGS: 74 16:26:04 -339.334411 1.6159 BFGS: 75 16:26:04 -339.178904 1.5769 BFGS: 76 16:26:04 -339.021938 1.5383 BFGS: 77 16:26:04 -338.863497 1.5000 BFGS: 78 16:26:04 -338.703566 1.4618 BFGS: 79 16:26:04 -338.542108 1.4238 BFGS: 80 16:26:04 -338.379067 1.3860 BFGS: 81 16:26:04 -338.200326 1.3490 BFGS: 82 16:26:04 -338.033862 1.3113 BFGS: 83 16:26:04 -337.865572 1.2735 BFGS: 84 16:26:04 -337.695347 1.2357 BFGS: 85 16:26:04 -337.523055 1.1979 BFGS: 86 16:26:04 -337.348574 1.1600 BFGS: 87 16:26:04 -337.171730 1.1265 BFGS: 88 16:26:04 -336.992393 1.1326 BFGS: 89 16:26:04 -336.810366 1.1359 BFGS: 90 16:26:04 -336.625458 1.1365 BFGS: 91 16:26:04 -336.437470 1.1342 BFGS: 92 16:26:04 -336.246149 1.1291 BFGS: 93 16:26:04 -336.051252 1.1213 BFGS: 94 16:26:04 -335.852469 1.1106 BFGS: 95 16:26:04 -335.649537 1.0972 BFGS: 96 16:26:04 -335.442040 1.0809 BFGS: 97 16:26:04 -335.229609 1.0619 BFGS: 98 16:26:04 -335.011815 1.0539 BFGS: 99 16:26:04 -334.788119 1.0476 BFGS: 100 16:26:04 -334.543983 1.0400 BFGS: 101 16:26:04 -334.307482 1.0639 BFGS: 102 16:26:04 -334.063106 1.0870 BFGS: 103 16:26:04 -333.809953 1.1092 BFGS: 104 16:26:04 -333.546932 1.1303 BFGS: 105 16:26:04 -333.272773 1.1501 BFGS: 106 16:26:04 -332.985861 1.1684 BFGS: 107 16:26:04 -332.684215 1.1850 BFGS: 108 16:26:04 -332.365236 1.1997 BFGS: 109 16:26:04 -332.025438 1.2121 BFGS: 110 16:26:04 -331.659970 1.2217 BFGS: 111 16:26:04 -331.261598 1.2278 BFGS: 112 16:26:04 -330.818636 1.2293 BFGS: 113 16:26:04 -330.309990 1.2243 BFGS: 114 16:26:04 -329.689287 1.2083 BFGS: 115 16:26:04 -328.945910 1.1732 BFGS: 116 16:26:04 -327.981200 1.0937 BFGS: 117 16:26:04 -327.526707 1.0139 BFGS: 118 16:26:04 -327.329324 0.9411 BFGS: 119 16:26:04 -327.248886 0.8753 BFGS: 120 16:26:04 -327.210257 0.8128 BFGS: 121 16:26:04 -327.170931 0.7491 BFGS: 122 16:26:04 -327.099392 0.6807 BFGS: 123 16:26:04 -326.973032 0.6109 BFGS: 124 16:26:04 -326.770022 0.5399 BFGS: 125 16:26:04 -326.469115 0.4672 BFGS: 126 16:26:04 -326.051231 0.3927 BFGS: 127 16:26:04 -325.499041 0.3163 BFGS: 128 16:26:05 -324.793312 0.3101 BFGS: 129 16:26:05 -323.905478 0.2943 BFGS: 130 16:26:05 -322.783700 0.2664 BFGS: 131 16:26:05 -321.880144 0.2384 BFGS: 132 16:26:05 -321.131016 0.2112 BFGS: 133 16:26:05 -320.484830 0.1849 BFGS: 134 16:26:05 -319.913914 0.1593 BFGS: 135 16:26:05 -319.402529 0.1345 BFGS: 136 16:26:05 -318.942692 0.1105 BFGS: 137 16:26:05 -318.534268 0.0873 BFGS: 138 16:26:05 -318.253915 0.0684 BFGS: 139 16:26:05 -318.204197 0.0618 BFGS: 140 16:26:05 -318.169811 0.0480 BFGS: 141 16:26:05 -318.216845 0.0628 BFGS: 142 16:26:05 -318.265139 0.0700 BFGS: 143 16:26:05 -318.997054 0.1488 BFGS: 144 16:26:05 -318.646077 0.0890 BFGS: 145 16:26:05 -318.316697 0.0405 BFGS: 146 16:26:05 -318.059543 0.0226 BFGS: 147 16:26:05 -317.758680 0.0857 BFGS: 148 16:26:05 -317.977378 0.0635 BFGS: 149 16:26:05 -318.771814 0.0850 BFGS: 150 16:26:05 -318.332676 0.0470 BFGS: 151 16:26:05 -317.657758 0.0862 BFGS: 152 16:26:05 -318.084666 0.0298 BFGS: 153 16:26:05 -317.964469 0.0621 BFGS: 154 16:26:05 -318.043357 0.0280 BFGS: 155 16:26:05 -318.017592 0.0267 BFGS: 156 16:26:05 -317.500653 0.0832 BFGS: 157 16:26:05 -317.889183 0.0641 BFGS: 158 16:26:05 -318.720661 0.0636 BFGS: 159 16:26:05 -318.297521 0.0420 BFGS: 160 16:26:05 -317.506403 0.0023 BFGS: 161 16:26:05 -317.496850 0.0841 BFGS: 162 16:26:05 -317.506811 0.0843 BFGS: 163 16:26:05 -318.077745 0.0237 BFGS: 164 16:26:05 -317.909205 0.0674 BFGS: 165 16:26:05 -318.017070 0.0589 BFGS: 166 16:26:05 -318.989504 0.0866 BFGS: 167 16:26:05 -318.417799 0.0496 BFGS: 168 16:26:05 -317.534532 0.0848 BFGS: 169 16:26:05 -318.086133 0.0537 BFGS: 170 16:26:05 -318.944726 0.0786 BFGS: 171 16:26:05 -318.433413 0.0500 BFGS: 172 16:26:05 -317.587062 0.0802 BFGS: 173 16:26:05 -318.104871 0.0322 BFGS: 174 16:26:05 -317.954609 0.0605 BFGS: 175 16:26:05 -318.052393 0.0553 BFGS: 176 16:26:05 -318.894911 0.0751 BFGS: 177 16:26:05 -318.407183 0.0486 BFGS: 178 16:26:05 -317.567256 0.0809 BFGS: 179 16:26:05 -318.089361 0.0314 BFGS: 180 16:26:05 -317.941980 0.0612 BFGS: 181 16:26:05 -318.039124 0.0560 BFGS: 182 16:26:05 -318.880471 0.0743 BFGS: 183 16:26:05 -318.398144 0.0481 BFGS: 184 16:26:05 -317.558516 0.0041 BFGS: 185 16:26:05 -317.498285 0.0846 BFGS: 186 16:26:05 -317.556237 0.0040 BFGS: 187 16:26:05 -317.554578 0.0816 BFGS: 188 16:26:05 -317.556597 0.0815 BFGS: 189 16:26:05 -318.378881 0.0473 BFGS: 190 16:26:05 -318.075341 0.0540 BFGS: 191 16:26:05 -318.236342 0.0395 BFGS: 192 16:26:05 -318.167730 0.0358 BFGS: 193 16:26:05 -317.502889 0.0843 BFGS: 194 16:26:05 -317.968168 0.0597 BFGS: 195 16:26:05 -318.794134 0.0699 BFGS: 196 16:26:05 -318.346627 0.0455 BFGS: 197 16:26:05 -317.522598 0.0833 BFGS: 198 16:26:05 -318.053653 0.0552 BFGS: 199 16:26:05 -318.880194 0.0746 BFGS: 200 16:26:05 -318.403013 0.0485 BFGS: 201 16:26:05 -317.578136 0.0047 BFGS: 202 16:26:05 -317.498465 0.0020 BFGS: 203 16:26:05 -317.497892 0.0846 BFGS: 204 16:26:05 -317.498894 0.0845 BFGS: 205 16:26:05 -317.629619 0.0759 BFGS: 206 16:26:05 -317.710956 0.0696 BFGS: 207 16:26:05 -317.830482 0.0598 BFGS: 208 16:26:05 -317.918692 0.0524 BFGS: 209 16:26:05 -317.941300 0.0506 BFGS: 210 16:26:05 -317.941540 0.0510 BFGS: 211 16:26:05 -317.946124 0.0519 BFGS: 212 16:26:05 -317.983519 0.0520 BFGS: 213 16:26:05 -318.118470 0.0677 BFGS: 214 16:26:05 -318.350904 0.0747 BFGS: 215 16:26:05 -318.739722 0.0640 BFGS: 216 16:26:05 -318.492000 0.0514 BFGS: 217 16:26:05 -318.005812 0.0562 BFGS: 218 16:26:05 -318.251174 0.0440 BFGS: 219 16:26:05 -318.980669 0.0788 BFGS: 220 16:26:05 -318.504431 0.0550 BFGS: 221 16:26:05 -317.670321 0.0734 BFGS: 222 16:26:05 -318.148160 0.0490 BFGS: 223 16:26:05 -319.041208 0.0832 BFGS: 224 16:26:05 -318.476688 0.0319 BFGS: 225 16:26:05 -318.630487 0.0621 BFGS: 226 16:26:05 -318.528810 0.0291 BFGS: 227 16:26:05 -318.560788 0.0585 BFGS: 228 16:26:05 -318.539559 0.0285 BFGS: 229 16:26:05 -318.546636 0.0281 BFGS: 230 16:26:05 -319.048959 0.0857 BFGS: 231 16:26:05 -318.670212 0.0645 BFGS: 232 16:26:05 -317.830928 0.0663 BFGS: 233 16:26:05 -318.255653 0.0436 BFGS: 234 16:26:05 -319.073375 0.0868 BFGS: 235 16:26:05 -318.528881 0.0290 BFGS: 236 16:26:05 -318.664899 0.0643 BFGS: 237 16:26:05 -318.571302 0.0267 BFGS: 238 16:26:05 -318.598495 0.0606 BFGS: 239 16:26:05 -318.579322 0.0596 BFGS: 240 16:26:05 -317.696544 0.0730 BFGS: 241 16:26:05 -318.181559 0.0382 BFGS: 242 16:26:05 -318.014888 0.0562 BFGS: 243 16:26:05 -318.114279 0.0509 BFGS: 244 16:26:05 -319.003099 0.0826 BFGS: 245 16:26:05 -318.453055 0.0330 BFGS: 246 16:26:05 -318.609726 0.0612 BFGS: 247 16:26:05 -318.508077 0.0301 BFGS: 248 16:26:05 -318.541273 0.0575 BFGS: 249 16:26:05 -318.519189 0.0564 BFGS: 250 16:26:05 -317.624062 0.0085 BFGS: 251 16:26:05 -317.464765 0.0850 BFGS: 252 16:26:06 -317.609878 0.0774 BFGS: 253 16:26:06 -318.507942 0.0301 BFGS: 254 16:26:06 -319.082016 0.0867 BFGS: 255 16:26:06 -318.655423 0.0637 BFGS: 256 16:26:06 -317.753479 0.0699 BFGS: 257 16:26:06 -318.224976 0.0451 BFGS: 258 16:26:06 -319.085315 0.0869 BFGS: 259 16:26:06 -318.518091 0.0563 BFGS: 260 16:26:06 -317.616132 0.0771 BFGS: 261 16:26:06 -318.136966 0.0497 BFGS: 262 16:26:06 -319.041786 0.0845 BFGS: 263 16:26:06 -318.471683 0.0320 BFGS: 264 16:26:06 -318.627873 0.0622 BFGS: 265 16:26:06 -318.524913 0.0292 BFGS: 266 16:26:06 -318.557949 0.0275 BFGS: 267 16:26:06 -319.076142 0.0863 BFGS: 268 16:26:06 -318.682514 0.0651 BFGS: 269 16:26:06 -317.778731 0.0685 BFGS: 270 16:26:06 -318.241769 0.0442 BFGS: 271 16:26:06 -319.084999 0.0868 BFGS: 272 16:26:06 -318.525798 0.0292 BFGS: 273 16:26:06 -318.665901 0.0642 BFGS: 274 16:26:06 -318.569666 0.0268 BFGS: 275 16:26:06 -318.597706 0.0606 BFGS: 276 16:26:06 -318.577969 0.0595 BFGS: 277 16:26:06 -317.674670 0.0740 BFGS: 278 16:26:06 -318.174923 0.0477 BFGS: 279 16:26:06 -319.080697 0.0866 BFGS: 280 16:26:06 -318.496250 0.0307 BFGS: 281 16:26:06 -318.648805 0.0633 BFGS: 282 16:26:06 -318.546223 0.0281 BFGS: 283 16:26:07 -318.577426 0.0595 BFGS: 284 16:26:07 -318.556371 0.0275 BFGS: 285 16:26:07 -318.563174 0.0272 BFGS: 286 16:26:07 -319.075988 0.0863 BFGS: 287 16:26:07 -318.685506 0.0653 BFGS: 288 16:26:07 -317.781745 0.0684 BFGS: 289 16:26:07 -318.243251 0.0416 BFGS: 290 16:26:07 -318.068890 0.0533 BFGS: 291 16:26:07 -318.167061 0.0481 BFGS: 292 16:26:07 -319.073174 0.0862 BFGS: 293 16:26:07 -318.491290 0.0310 BFGS: 294 16:26:07 -318.644668 0.0631 BFGS: 295 16:26:08 -318.541940 0.0283 BFGS: 296 16:26:08 -318.573443 0.0593 BFGS: 297 16:26:08 -318.551824 0.0581 BFGS: 298 16:26:08 -317.648223 0.0099 BFGS: 299 16:26:08 -317.463786 0.0850 BFGS: 300 16:26:08 -317.629391 0.0764 BFGS: 301 16:26:08 -318.532175 0.0288 BFGS: 302 16:26:08 -319.081768 0.0866 BFGS: 303 16:26:08 -318.668872 0.0644 BFGS: 304 16:26:08 -317.765289 0.0692 BFGS: 305 16:26:08 -318.233087 0.0446 BFGS: 306 16:26:08 -319.085214 0.0868 BFGS: 307 16:26:08 -318.522047 0.0294 BFGS: 308 16:26:08 -318.663850 0.0641 BFGS: 309 16:26:08 -318.566264 0.0589 BFGS: 310 16:26:08 -317.663116 0.0746 BFGS: 311 16:26:08 -318.167472 0.0481 BFGS: 312 16:26:08 -319.073197 0.0862 BFGS: 313 16:26:08 -318.491460 0.0310 BFGS: 314 16:26:08 -318.644762 0.0631 BFGS: 315 16:26:08 -318.542073 0.0283 BFGS: 316 16:26:08 -318.573556 0.0593 BFGS: 317 16:26:08 -318.552389 0.0278 BFGS: 318 16:26:08 -318.559280 0.0274 BFGS: 319 16:26:08 -319.076333 0.0864 BFGS: 320 16:26:08 -318.683317 0.0652 BFGS: 321 16:26:08 -317.779546 0.0685 BFGS: 322 16:26:08 -318.241844 0.0415 BFGS: 323 16:26:08 -318.067564 0.0534 BFGS: 324 16:26:08 -318.165823 0.0482 BFGS: 325 16:26:08 -319.071893 0.0861 BFGS: 326 16:26:08 -318.490044 0.0548 BFGS: 327 16:26:08 -317.587462 0.0786 BFGS: 328 16:26:08 -318.118833 0.0507 BFGS: 329 16:26:08 -319.024221 0.0835 BFGS: 330 16:26:08 -318.460192 0.0326 BFGS: 331 16:26:08 -318.618126 0.0617 BFGS: 332 16:26:08 -318.514551 0.0561 BFGS: 333 16:26:09 -317.612016 0.0773 BFGS: 334 16:26:09 -318.134538 0.0498 BFGS: 335 16:26:09 -319.039970 0.0844 BFGS: 336 16:26:09 -318.470277 0.0321 BFGS: 337 16:26:09 -318.626755 0.0621 BFGS: 338 16:26:09 -318.523721 0.0293 BFGS: 339 16:26:09 -318.556411 0.0583 BFGS: 340 16:26:09 -318.534789 0.0287 BFGS: 341 16:26:09 -318.542060 0.0283 BFGS: 342 16:26:09 -319.076137 0.0863 BFGS: 343 16:26:09 -318.673423 0.0646 BFGS: 344 16:26:09 -317.769787 0.0690 BFGS: 345 16:26:09 -318.235988 0.0445 BFGS: 346 16:26:09 -319.085140 0.0868 BFGS: 347 16:26:09 -318.523297 0.0293 BFGS: 348 16:26:09 -318.664532 0.0641 BFGS: 349 16:26:09 -318.567690 0.0269 BFGS: 350 16:26:09 -318.596012 0.0605 BFGS: 351 16:26:09 -318.576114 0.0594 BFGS: 352 16:26:09 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0.0444 BFGS: 8406 16:27:33 -319.085088 0.0868 BFGS: 8407 16:27:33 -318.523748 0.0566 BFGS: 8408 16:27:33 -317.620936 0.0768 BFGS: 8409 16:27:33 -318.140349 0.0495 BFGS: 8410 16:27:33 -319.045832 0.0847 BFGS: 8411 16:27:33 -318.474014 0.0319 BFGS: 8412 16:27:33 -318.629945 0.0623 BFGS: 8413 16:27:33 -318.526517 0.0567 BFGS: 8414 16:27:33 -317.623159 0.0086 BFGS: 8415 16:27:33 -317.463523 0.0850 BFGS: 8416 16:27:33 -317.608956 0.0774 BFGS: 8417 16:27:33 -318.511471 0.0299 BFGS: 8418 16:27:33 -319.082202 0.0867 BFGS: 8419 16:27:33 -318.657425 0.0638 BFGS: 8420 16:27:33 -317.753855 0.0698 BFGS: 8421 16:27:33 -318.225753 0.0450 BFGS: 8422 16:27:33 -319.085401 0.0868 BFGS: 8423 16:27:33 -318.518459 0.0563 BFGS: 8424 16:27:33 -317.615715 0.0771 BFGS: 8425 16:27:33 -318.136982 0.0497 BFGS: 8426 16:27:33 -319.042453 0.0845 BFGS: 8427 16:27:33 -318.471852 0.0320 BFGS: 8428 16:27:33 -318.628103 0.0622 BFGS: 8429 16:27:33 -318.525086 0.0292 BFGS: 8430 16:27:33 -318.558129 0.0274 BFGS: 8431 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0.0309 BFGS: 8508 16:27:34 -319.078449 0.0865 BFGS: 8509 16:27:34 -318.647027 0.0632 BFGS: 8510 16:27:34 -317.743493 0.0704 BFGS: 8511 16:27:34 -318.219100 0.0454 BFGS: 8512 16:27:34 -319.085568 0.0868 BFGS: 8513 16:27:34 -318.516061 0.0297 BFGS: 8514 16:27:34 -318.660594 0.0639 BFGS: 8515 16:27:34 -318.561999 0.0272 BFGS: 8516 16:27:34 -318.591138 0.0602 BFGS: 8517 16:27:34 -318.570771 0.0591 BFGS: 8518 16:27:34 -317.666995 0.0109 BFGS: 8519 16:27:34 -317.464013 0.0850 BFGS: 8520 16:27:34 -317.644329 0.0756 BFGS: 8521 16:27:34 -318.547211 0.0280 BFGS: 8522 16:27:34 -319.081452 0.0866 BFGS: 8523 16:27:34 -318.677323 0.0648 BFGS: 8524 16:27:34 -317.773644 0.0688 BFGS: 8525 16:27:34 -318.238474 0.0444 BFGS: 8526 16:27:34 -319.085075 0.0868 BFGS: 8527 16:27:34 -318.524370 0.0292 BFGS: 8528 16:27:34 -318.665118 0.0642 BFGS: 8529 16:27:34 -318.568538 0.0269 BFGS: 8530 16:27:34 -318.596738 0.0605 BFGS: 8531 16:27:34 -318.576910 0.0594 BFGS: 8532 16:27:34 -317.673676 0.0740 BFGS: 8533 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16:27:41 -318.462177 0.0325 BFGS: 9656 16:27:41 -318.619831 0.0617 BFGS: 9657 16:27:41 -318.516710 0.0296 BFGS: 9658 16:27:41 -318.550290 0.0279 BFGS: 9659 16:27:41 -319.076226 0.0863 BFGS: 9660 16:27:41 -318.678129 0.0649 BFGS: 9661 16:27:41 -317.774553 0.0688 BFGS: 9662 16:27:41 -318.239025 0.0443 BFGS: 9663 16:27:41 -319.085045 0.0868 BFGS: 9664 16:27:41 -318.524604 0.0292 BFGS: 9665 16:27:41 -318.665242 0.0642 BFGS: 9666 16:27:41 -318.568721 0.0269 BFGS: 9667 16:27:41 -318.596895 0.0605 BFGS: 9668 16:27:41 -318.577082 0.0595 BFGS: 9669 16:27:41 -317.673998 0.0740 BFGS: 9670 16:27:41 -318.174419 0.0477 BFGS: 9671 16:27:41 -319.080238 0.0866 BFGS: 9672 16:27:41 -318.495496 0.0551 BFGS: 9673 16:27:41 -317.592918 0.0783 BFGS: 9674 16:27:41 -318.121880 0.0351 BFGS: 9675 16:27:41 -317.958257 0.0591 BFGS: 9676 16:27:41 -318.061209 0.0537 BFGS: 9677 16:27:41 -318.966041 0.0804 BFGS: 9678 16:27:41 -318.422656 0.0512 BFGS: 9679 16:27:41 -317.520570 0.0820 BFGS: 9680 16:27:41 -318.075369 0.0326 BFGS: 9681 16:27:41 -317.917260 0.0242 BFGS: 9682 16:27:41 -317.464480 0.0850 BFGS: 9683 16:27:41 -317.817198 0.0665 BFGS: 9684 16:27:41 -318.720708 0.0672 BFGS: 9685 16:27:41 -318.266326 0.0429 BFGS: 9686 16:27:41 -318.443402 0.0335 BFGS: 9687 16:27:41 -319.078925 0.0865 BFGS: 9688 16:27:41 -318.620350 0.0618 BFGS: 9689 16:27:41 -317.717048 0.0718 BFGS: 9690 16:27:41 -318.202075 0.0463 BFGS: 9691 16:27:41 -319.086014 0.0869 BFGS: 9692 16:27:41 -318.508870 0.0301 BFGS: 9693 16:27:41 -318.656713 0.0637 BFGS: 9694 16:27:41 -318.556372 0.0275 BFGS: 9695 16:27:41 -318.586332 0.0599 BFGS: 9696 16:27:41 -318.565941 0.0270 BFGS: 9697 16:27:41 -318.571975 0.0592 BFGS: 9698 16:27:41 -318.567971 0.0269 BFGS: 9699 16:27:41 -318.568919 0.0590 BFGS: 9700 16:27:41 -318.568406 0.0269 BFGS: 9701 16:27:41 -318.568705 0.0269 BFGS: 9702 16:27:41 -319.071303 0.0861 BFGS: 9703 16:27:41 -318.687883 0.0654 BFGS: 9704 16:27:41 -317.783886 0.0683 BFGS: 9705 16:27:41 -318.245140 0.0440 BFGS: 9706 16:27:41 -319.084928 0.0868 BFGS: 9707 16:27:41 -318.527267 0.0291 BFGS: 9708 16:27:41 -318.666710 0.0643 BFGS: 9709 16:27:41 -318.570388 0.0591 BFGS: 9710 16:27:41 -317.667241 0.0744 BFGS: 9711 16:27:41 -318.170113 0.0480 BFGS: 9712 16:27:41 -319.075916 0.0863 BFGS: 9713 16:27:41 -318.493172 0.0309 BFGS: 9714 16:27:41 -318.646217 0.0632 BFGS: 9715 16:27:41 -318.543118 0.0576 BFGS: 9716 16:27:41 -317.640083 0.0758 BFGS: 9717 16:27:41 -318.152685 0.0489 BFGS: 9718 16:27:41 -319.058384 0.0854 BFGS: 9719 16:27:41 -318.481974 0.0315 BFGS: 9720 16:27:41 -318.636736 0.0627 BFGS: 9721 16:27:41 -318.533857 0.0287 BFGS: 9722 16:27:41 -318.566331 0.0270 BFGS: 9723 16:27:41 -319.076132 0.0863 BFGS: 9724 16:27:41 -318.687361 0.0654 BFGS: 9725 16:27:41 -317.783596 0.0683 BFGS: 9726 16:27:41 -318.244882 0.0440 BFGS: 9727 16:27:41 -319.084909 0.0868 BFGS: 9728 16:27:41 -318.527147 0.0291 BFGS: 9729 16:27:41 -318.666638 0.0643 BFGS: 9730 16:27:41 -318.570291 0.0591 BFGS: 9731 16:27:41 -317.667171 0.0744 BFGS: 9732 16:27:41 -318.170060 0.0480 BFGS: 9733 16:27:41 -319.075832 0.0863 BFGS: 9734 16:27:41 -318.493131 0.0309 BFGS: 9735 16:27:41 -318.646177 0.0632 BFGS: 9736 16:27:41 -318.543081 0.0576 BFGS: 9737 16:27:42 -317.640071 0.0758 BFGS: 9738 16:27:42 -318.152668 0.0489 BFGS: 9739 16:27:42 -319.058357 0.0854 BFGS: 9740 16:27:42 -318.481961 0.0315 BFGS: 9741 16:27:42 -318.636724 0.0627 BFGS: 9742 16:27:42 -318.533846 0.0287 BFGS: 9743 16:27:42 -318.566320 0.0270 BFGS: 9744 16:27:42 -319.076112 0.0863 BFGS: 9745 16:27:42 -318.687351 0.0654 BFGS: 9746 16:27:42 -317.783572 0.0683 BFGS: 9747 16:27:42 -318.244871 0.0440 BFGS: 9748 16:27:42 -319.084909 0.0868 BFGS: 9749 16:27:42 -318.527142 0.0291 BFGS: 9750 16:27:42 -318.666635 0.0643 BFGS: 9751 16:27:42 -318.570287 0.0591 BFGS: 9752 16:27:42 -317.667142 0.0744 BFGS: 9753 16:27:42 -318.170049 0.0480 BFGS: 9754 16:27:42 -319.075826 0.0863 BFGS: 9755 16:27:42 -318.493125 0.0309 BFGS: 9756 16:27:42 -318.646173 0.0632 BFGS: 9757 16:27:42 -318.543516 0.0282 BFGS: 9758 16:27:42 -318.574903 0.0593 BFGS: 9759 16:27:42 -318.553774 0.0277 BFGS: 9760 16:27:42 -318.560636 0.0273 BFGS: 9761 16:27:42 -319.076391 0.0864 BFGS: 9762 16:27:42 -318.684110 0.0652 BFGS: 9763 16:27:42 -317.780398 0.0685 BFGS: 9764 16:27:42 -318.242817 0.0441 BFGS: 9765 16:27:42 -319.084956 0.0868 BFGS: 9766 16:27:42 -318.525807 0.0567 BFGS: 9767 16:27:42 -317.623041 0.0767 BFGS: 9768 16:27:42 -318.141680 0.0495 BFGS: 9769 16:27:42 -319.047208 0.0848 BFGS: 9770 16:27:42 -318.474878 0.0319 BFGS: 9771 16:27:42 -318.630687 0.0623 BFGS: 9772 16:27:42 -318.527708 0.0291 BFGS: 9773 16:27:42 -318.560141 0.0585 BFGS: 9774 16:27:42 -318.538612 0.0285 BFGS: 9775 16:27:42 -318.545801 0.0281 BFGS: 9776 16:27:42 -319.076000 0.0863 BFGS: 9777 16:27:42 -318.675526 0.0647 BFGS: 9778 16:27:42 -317.771817 0.0689 BFGS: 9779 16:27:42 -318.237313 0.0444 BFGS: 9780 16:27:42 -319.085101 0.0868 BFGS: 9781 16:27:42 -318.523868 0.0293 BFGS: 9782 16:27:42 -318.664842 0.0642 BFGS: 9783 16:27:42 -318.568141 0.0269 BFGS: 9784 16:27:42 -318.596397 0.0605 BFGS: 9785 16:27:42 -318.576536 0.0594 BFGS: 9786 16:27:42 -317.673253 0.0741 BFGS: 9787 16:27:42 -318.174010 0.0478 BFGS: 9788 16:27:42 -319.079857 0.0865 BFGS: 9789 16:27:42 -318.495681 0.0308 BFGS: 9790 16:27:42 -318.648336 0.0633 BFGS: 9791 16:27:42 -318.545734 0.0281 BFGS: 9792 16:27:42 -318.576972 0.0594 BFGS: 9793 16:27:42 -318.555902 0.0276 BFGS: 9794 16:27:42 -318.562716 0.0272 BFGS: 9795 16:27:42 -319.076057 0.0863 BFGS: 9796 16:27:42 -318.685252 0.0653 BFGS: 9797 16:27:42 -317.781560 0.0684 BFGS: 9798 16:27:42 -318.243554 0.0441 BFGS: 9799 16:27:42 -319.084934 0.0868 BFGS: 9800 16:27:42 -318.526568 0.0291 BFGS: 9801 16:27:42 -318.666318 0.0642 BFGS: 9802 16:27:42 -318.569832 0.0591 BFGS: 9803 16:27:42 -317.666738 0.0744 BFGS: 9804 16:27:42 -318.169328 0.0376 BFGS: 9805 16:27:42 -318.000220 0.0286 BFGS: 9806 16:27:42 -317.465774 0.0849 BFGS: 9807 16:27:42 -317.865727 0.0640 BFGS: 9808 16:27:42 -318.769516 0.0698 BFGS: 9809 16:27:42 -318.297494 0.0412 BFGS: 9810 16:27:42 -318.472814 0.0320 BFGS: 9811 16:27:42 -319.078820 0.0865 BFGS: 9812 16:27:42 -318.635818 0.0626 BFGS: 9813 16:27:42 -317.732408 0.0710 BFGS: 9814 16:27:42 -318.211955 0.0458 BFGS: 9815 16:27:42 -319.085749 0.0869 BFGS: 9816 16:27:42 -318.513030 0.0298 BFGS: 9817 16:27:42 -318.658954 0.0638 BFGS: 9818 16:27:42 -318.559624 0.0274 BFGS: 9819 16:27:42 -318.589107 0.0601 BFGS: 9820 16:27:42 -318.568986 0.0269 BFGS: 9821 16:27:42 -318.574898 0.0593 BFGS: 9822 16:27:42 -318.570526 0.0591 BFGS: 9823 16:27:42 -317.667218 0.0744 BFGS: 9824 16:27:42 -318.169708 0.0376 BFGS: 9825 16:27:42 -318.000979 0.0569 BFGS: 9826 16:27:42 -318.102751 0.0515 BFGS: 9827 16:27:42 -319.007922 0.0827 BFGS: 9828 16:27:42 -318.449382 0.0526 BFGS: 9829 16:27:42 -317.547084 0.0807 BFGS: 9830 16:27:42 -318.092873 0.0520 BFGS: 9831 16:27:42 -318.998012 0.0821 BFGS: 9832 16:27:42 -318.443481 0.0335 BFGS: 9833 16:27:42 -318.603706 0.0609 BFGS: 9834 16:27:42 -318.500519 0.0305 BFGS: 9835 16:27:42 -318.535098 0.0287 BFGS: 9836 16:27:42 -319.076480 0.0864 BFGS: 9837 16:27:42 -318.669540 0.0644 BFGS: 9838 16:27:42 -317.766084 0.0692 BFGS: 9839 16:27:42 -318.233557 0.0446 BFGS: 9840 16:27:42 -319.085188 0.0868 BFGS: 9841 16:27:42 -318.522246 0.0294 BFGS: 9842 16:27:42 -318.663955 0.0641 BFGS: 9843 16:27:42 -318.566861 0.0270 BFGS: 9844 16:27:42 -318.595301 0.0604 BFGS: 9845 16:27:42 -318.575335 0.0594 BFGS: 9846 16:27:42 -317.671682 0.0111 BFGS: 9847 16:27:42 -317.464085 0.0850 BFGS: 9848 16:27:42 -317.647563 0.0099 BFGS: 9849 16:27:42 -317.628893 0.0764 BFGS: 9850 16:27:42 -317.645827 0.0755 BFGS: 9851 16:27:42 -318.548736 0.0579 BFGS: 9852 16:27:42 -318.155882 0.0369 BFGS: 9853 16:27:42 -317.469283 0.0847 BFGS: 9854 16:27:42 -317.947552 0.0597 BFGS: 9855 16:27:42 -318.851846 0.0742 BFGS: 9856 16:27:42 -318.350081 0.0385 BFGS: 9857 16:27:42 -318.521298 0.0294 BFGS: 9858 16:27:42 -319.077965 0.0864 BFGS: 9859 16:27:42 -318.662080 0.0640 BFGS: 9860 16:27:42 -317.758539 0.0696 BFGS: 9861 16:27:42 -318.228747 0.0449 BFGS: 9862 16:27:42 -319.085315 0.0868 BFGS: 9863 16:27:42 -318.520181 0.0295 BFGS: 9864 16:27:42 -318.662831 0.0641 BFGS: 9865 16:27:42 -318.565235 0.0271 BFGS: 9866 16:27:42 -318.593908 0.0604 BFGS: 9867 16:27:42 -318.573808 0.0593 BFGS: 9868 16:27:42 -317.670648 0.0742 BFGS: 9869 16:27:42 -318.172300 0.0478 BFGS: 9870 16:27:42 -319.078095 0.0864 BFGS: 9871 16:27:42 -318.494572 0.0308 BFGS: 9872 16:27:42 -318.647395 0.0632 BFGS: 9873 16:27:42 -318.544771 0.0282 BFGS: 9874 16:27:42 -318.576074 0.0594 BFGS: 9875 16:27:42 -318.554978 0.0276 BFGS: 9876 16:27:42 -318.561812 0.0273 BFGS: 9877 16:27:42 -319.076065 0.0863 BFGS: 9878 16:27:42 -318.684730 0.0652 BFGS: 9879 16:27:42 -317.781120 0.0684 BFGS: 9880 16:27:42 -318.243246 0.0441 BFGS: 9881 16:27:42 -319.084943 0.0868 BFGS: 9882 16:27:42 -318.526435 0.0291 BFGS: 9883 16:27:42 -318.666245 0.0642 BFGS: 9884 16:27:42 -318.570168 0.0268 BFGS: 9885 16:27:42 -318.598137 0.0606 BFGS: 9886 16:27:42 -318.578441 0.0595 BFGS: 9887 16:27:42 -317.675107 0.0740 BFGS: 9888 16:27:42 -318.175215 0.0477 BFGS: 9889 16:27:42 -319.081095 0.0866 BFGS: 9890 16:27:42 -318.496462 0.0307 BFGS: 9891 16:27:42 -318.648996 0.0633 BFGS: 9892 16:27:43 -318.546411 0.0281 BFGS: 9893 16:27:43 -318.577604 0.0595 BFGS: 9894 16:27:43 -318.556551 0.0275 BFGS: 9895 16:27:43 -318.563352 0.0272 BFGS: 9896 16:27:43 -319.076266 0.0863 BFGS: 9897 16:27:43 -318.685658 0.0653 BFGS: 9898 16:27:43 -317.782035 0.0684 BFGS: 9899 16:27:43 -318.243837 0.0441 BFGS: 9900 16:27:43 -319.084931 0.0868 BFGS: 9901 16:27:43 -318.526251 0.0567 BFGS: 9902 16:27:43 -317.623062 0.0086 BFGS: 9903 16:27:43 -317.463097 0.0001 BFGS: 9904 16:27:43 -317.461326 0.0000 BFGS: 9905 16:27:43 -317.461783 0.0851 BFGS: 9906 16:27:43 -317.461787 0.0851 BFGS: 9907 16:27:43 -317.467249 0.0858 BFGS: 9908 16:27:43 -317.561021 0.0125 BFGS: 9909 16:27:43 -317.537960 0.0849 BFGS: 9910 16:27:43 -317.561158 0.0797 BFGS: 9911 16:27:43 -317.665681 0.0672 BFGS: 9912 16:27:43 -317.921073 0.0426 BFGS: 9913 16:27:43 -317.816234 0.0598 BFGS: 9914 16:27:43 -317.871980 0.0603 BFGS: 9915 16:27:43 -318.084898 0.0288 BFGS: 9916 16:27:43 -318.011099 0.0287 BFGS: 9917 16:27:43 -317.735888 0.0649 BFGS: 9918 16:27:43 -317.933278 0.0596 BFGS: 9919 16:27:43 -318.268088 0.0368 BFGS: 9920 16:27:43 -318.127010 0.0334 BFGS: 9921 16:27:43 -317.774701 0.0645 BFGS: 9922 16:27:43 -318.008695 0.0562 BFGS: 9923 16:27:43 -318.432494 0.0457 BFGS: 9924 16:27:43 -318.229362 0.0464 BFGS: 9925 16:27:43 -318.321575 0.0432 BFGS: 9926 16:27:43 -318.275409 0.0436 BFGS: 9927 16:27:43 -318.297456 0.0423 BFGS: 9928 16:27:43 -319.005908 0.0858 BFGS: 9929 16:27:43 -318.531673 0.0288 BFGS: 9930 16:27:43 -318.652071 0.0641 BFGS: 9931 16:27:43 -318.569289 0.0267 BFGS: 9932 16:27:43 -318.593482 0.0605 BFGS: 9933 16:27:43 -318.576869 0.0264 BFGS: 9934 16:27:43 -318.581621 0.0598 BFGS: 9935 16:27:43 -318.578466 0.0263 BFGS: 9936 16:27:43 -318.579129 0.0596 BFGS: 9937 16:27:43 -318.578367 0.0596 BFGS: 9938 16:27:43 -317.879875 0.0671 BFGS: 9939 16:27:43 -318.243811 0.0453 BFGS: 9940 16:27:43 -318.945849 0.0825 BFGS: 9941 16:27:43 -318.492846 0.0308 BFGS: 9942 16:27:43 -318.617882 0.0238 BFGS: 9943 16:27:43 -319.062707 0.0873 BFGS: 9944 16:27:43 -318.714652 0.0674 BFGS: 9945 16:27:43 -317.890692 0.0637 BFGS: 9946 16:27:43 -318.289280 0.0419 BFGS: 9947 16:27:43 -319.075581 0.0875 BFGS: 9948 16:27:43 -318.544284 0.0281 BFGS: 9949 16:27:43 -318.673922 0.0649 BFGS: 9950 16:27:43 -318.583692 0.0260 BFGS: 9951 16:27:43 -318.609273 0.0613 BFGS: 9952 16:27:43 -318.591028 0.0603 BFGS: 9953 16:27:43 -317.727935 0.0719 BFGS: 9954 16:27:43 -318.195647 0.0468 BFGS: 9955 16:27:43 -319.062877 0.0863 BFGS: 9956 16:27:43 -318.500599 0.0305 BFGS: 9957 16:27:43 -318.647428 0.0634 BFGS: 9958 16:27:43 -318.548468 0.0279 BFGS: 9959 16:27:43 -318.578473 0.0596 BFGS: 9960 16:27:43 -318.558195 0.0274 BFGS: 9961 16:27:43 -318.564731 0.0271 BFGS: 9962 16:27:43 -319.077389 0.0861 BFGS: 9963 16:27:43 -318.686763 0.0653 BFGS: 9964 16:27:43 -317.763854 0.0164 BFGS: 9965 16:27:43 -317.461949 0.0848 BFGS: 9966 16:27:43 -317.715955 0.0716 BFGS: 9967 16:27:43 -318.632656 0.0624 BFGS: 9968 16:27:43 -318.205389 0.0396 BFGS: 9969 16:27:43 -317.468794 0.0846 BFGS: 9970 16:27:43 -317.970355 0.0271 BFGS: 9971 16:27:43 -317.849226 0.0648 BFGS: 9972 16:27:43 -317.934562 0.0252 BFGS: 9973 16:27:43 -317.911046 0.0616 BFGS: 9974 16:27:43 -317.928068 0.0607 BFGS: 9975 16:27:43 -318.842140 0.0735 BFGS: 9976 16:27:43 -318.340576 0.0390 BFGS: 9977 16:27:43 -318.514118 0.0298 BFGS: 9978 16:27:43 -319.078502 0.0864 BFGS: 9979 16:27:43 -318.658269 0.0638 BFGS: 9980 16:27:43 -317.752168 0.0699 BFGS: 9981 16:27:43 -318.225561 0.0450 BFGS: 9982 16:27:43 -319.085599 0.0868 BFGS: 9983 16:27:43 -318.518901 0.0295 BFGS: 9984 16:27:43 -318.662200 0.0640 BFGS: 9985 16:27:43 -318.564253 0.0271 BFGS: 9986 16:27:43 -318.593082 0.0603 BFGS: 9987 16:27:43 -318.572891 0.0592 BFGS: 9988 16:27:43 -317.668310 0.0743 BFGS: 9989 16:27:43 -318.171295 0.0479 BFGS: 9990 16:27:43 -319.078683 0.0864 BFGS: 9991 16:27:43 -318.493863 0.0550 BFGS: 9992 16:27:43 -317.590248 0.0784 BFGS: 9993 16:27:43 -318.120994 0.0505 BFGS: 9994 16:27:43 -319.027486 0.0837 BFGS: 9995 16:27:43 -318.461853 0.0326 BFGS: 9996 16:27:43 -318.619699 0.0617 BFGS: 9997 16:27:43 -318.516477 0.0297 BFGS: 9998 16:27:43 -318.550103 0.0279 BFGS: 9999 16:27:43 -319.076227 0.0863 BFGS: 10000 16:27:43 -318.678023 0.0649 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.1436225709524897e-06 eV/Angstrom Maximum stress component: 0.0016627691490408065 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 7.50000000e-01 2.50000000e-01] [2.11318260e-28 2.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [3.33333341e-01 7.49999990e-01 2.50000000e-01] [6.66666659e-01 2.50000010e-01 7.50000000e-01] [6.66666659e-01 7.49999990e-01 2.50000000e-01] [3.33333341e-01 2.50000010e-01 7.50000000e-01] [8.33333341e-01 2.49999990e-01 2.50000000e-01] [1.66666659e-01 7.50000010e-01 7.50000000e-01] [1.66666659e-01 2.49999990e-01 2.50000000e-01] [8.33333341e-01 7.50000010e-01 7.50000000e-01]] cellpar = Cell([[11.882225516622912, -6.717521615263739e-35, 0.0], [1.4619922004980326e-35, 5.601519786190577, 0.0], [0.0, 0.0, 5.601519935398297]]) forces = [[-9.86181863e-43 -3.77848611e-07 -3.70677495e-23] [ 9.86181863e-43 3.77848611e-07 3.70677495e-23] [-9.86181863e-43 -3.77848611e-07 -7.41354991e-23] [ 9.86181863e-43 3.77848611e-07 7.41354991e-23] [-1.14362257e-06 2.01986903e-07 0.00000000e+00] [ 1.14362257e-06 -2.01986903e-07 0.00000000e+00] [ 1.14362257e-06 2.01986903e-07 3.70677495e-23] [-1.14362257e-06 -2.01986903e-07 -3.70677495e-23] [-1.14362257e-06 2.01986903e-07 0.00000000e+00] [ 1.14362257e-06 -2.01986903e-07 0.00000000e+00] [ 1.14362257e-06 2.01986903e-07 7.41354991e-23] [-1.14362257e-06 -2.01986903e-07 -7.41354991e-23]] stress = [-1.65785092e-03 -1.66276915e-03 -1.66276578e-03 0.00000000e+00 0.00000000e+00 9.25982053e-35] energy per atom = -26.556501906686403 =============================================== 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.