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_WangShinShin_2019_CrO__SM_295921111679_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 -64.298289 128.7468 BFGS: 1 16:26:04 -132.381378 97.3417 BFGS: 2 16:26:04 -159.327904 88.4519 BFGS: 3 16:26:04 -175.151996 84.1453 BFGS: 4 16:26:04 -188.936515 79.7767 BFGS: 5 16:26:04 -201.764373 74.8106 BFGS: 6 16:26:04 -211.445544 70.3618 BFGS: 7 16:26:04 -218.001498 66.9094 BFGS: 8 16:26:04 -223.809189 63.6721 BFGS: 9 16:26:04 -228.330640 60.9739 BFGS: 10 16:26:04 -231.573535 58.8538 BFGS: 11 16:26:04 -234.759394 56.7963 BFGS: 12 16:26:04 -237.456251 54.9915 BFGS: 13 16:26:04 -239.782574 53.3855 BFGS: 14 16:26:04 -241.553241 52.0399 BFGS: 15 16:26:04 -243.441268 50.6878 BFGS: 16 16:26:04 -245.140874 49.4445 BFGS: 17 16:26:04 -246.680910 48.2931 BFGS: 18 16:26:04 -248.088748 47.2210 BFGS: 19 16:26:04 -249.381298 46.2168 BFGS: 20 16:26:04 -250.573511 45.2719 BFGS: 21 16:26:04 -251.677314 44.3792 BFGS: 22 16:26:04 -252.702609 43.5326 BFGS: 23 16:26:04 -253.657652 42.7273 BFGS: 24 16:26:04 -254.549262 41.9590 BFGS: 25 16:26:04 -255.382426 41.2241 BFGS: 26 16:26:04 -256.163952 40.5196 BFGS: 27 16:26:04 -256.897291 39.8429 BFGS: 28 16:26:04 -257.586220 39.1916 BFGS: 29 16:26:04 -258.234125 38.5639 BFGS: 30 16:26:04 -258.842104 37.9578 BFGS: 31 16:26:04 -259.416301 37.3720 BFGS: 32 16:26:04 -259.957384 36.8050 BFGS: 33 16:26:04 -260.464731 36.2556 BFGS: 34 16:26:04 -260.945516 35.7228 BFGS: 35 16:26:05 -261.399020 35.2056 BFGS: 36 16:26:05 -261.826747 34.7031 BFGS: 37 16:26:05 -262.229691 34.2144 BFGS: 38 16:26:05 -262.517151 33.7629 BFGS: 39 16:26:05 -262.884185 33.2969 BFGS: 40 16:26:05 -263.166652 32.8585 BFGS: 41 16:26:05 -263.436914 32.4294 BFGS: 42 16:26:05 -263.759436 31.9938 BFGS: 43 16:26:05 -264.066588 31.5679 BFGS: 44 16:26:05 -264.312485 31.1620 BFGS: 45 16:26:05 -264.552322 30.7632 BFGS: 46 16:26:05 -264.821980 30.3638 BFGS: 47 16:26:05 -265.079318 29.9727 BFGS: 48 16:26:05 -265.324732 29.5896 BFGS: 49 16:26:05 -265.558045 29.2145 BFGS: 50 16:26:05 -265.745197 28.8534 BFGS: 51 16:26:05 -265.957762 28.4932 BFGS: 52 16:26:05 -266.133988 28.1450 BFGS: 53 16:26:05 -266.327503 27.7989 BFGS: 54 16:26:05 -266.490167 27.4629 BFGS: 55 16:26:05 -266.651924 27.1323 BFGS: 56 16:26:05 -266.833492 26.8036 BFGS: 57 16:26:05 -267.006909 26.4808 BFGS: 58 16:26:05 -267.171394 26.1639 BFGS: 59 16:26:05 -267.328666 25.8527 BFGS: 60 16:26:05 -267.442434 25.5463 BFGS: 61 16:26:05 -267.586748 25.2414 BFGS: 62 16:26:05 -267.702148 24.9455 BFGS: 63 16:26:05 -267.831642 24.6529 BFGS: 64 16:26:05 -267.953902 24.3661 BFGS: 65 16:26:05 -268.069094 24.0848 BFGS: 66 16:26:05 -268.177487 23.8088 BFGS: 67 16:26:05 -268.279294 23.5380 BFGS: 68 16:26:05 -268.373799 23.2719 BFGS: 69 16:26:05 -268.462959 23.0110 BFGS: 70 16:26:05 -268.545106 22.7546 BFGS: 71 16:26:05 -268.622298 22.5029 BFGS: 72 16:26:05 -268.693805 22.2557 BFGS: 73 16:26:05 -268.759775 22.0128 BFGS: 74 16:26:05 -268.820355 21.7740 BFGS: 75 16:26:05 -268.875686 21.5394 BFGS: 76 16:26:05 -268.954074 21.3055 BFGS: 77 16:26:05 -269.066453 21.0575 BFGS: 78 16:26:05 -269.212265 20.8010 BFGS: 79 16:26:05 -269.402049 20.5187 BFGS: 80 16:26:05 -269.615646 20.2322 BFGS: 81 16:26:05 -269.855260 19.9440 BFGS: 82 16:26:05 -270.115252 19.6556 BFGS: 83 16:26:05 -270.392960 19.3681 BFGS: 84 16:26:05 -270.685951 19.0827 BFGS: 85 16:26:05 -270.992038 18.8001 BFGS: 86 16:26:05 -271.309189 18.5210 BFGS: 87 16:26:05 -271.635783 18.2458 BFGS: 88 16:26:05 -271.970220 17.9749 BFGS: 89 16:26:05 -272.311149 17.7085 BFGS: 90 16:26:05 -272.657376 17.4466 BFGS: 91 16:26:05 -273.007885 17.1895 BFGS: 92 16:26:06 -273.359931 16.9373 BFGS: 93 16:26:06 -273.716230 16.6896 BFGS: 94 16:26:06 -274.074396 16.4464 BFGS: 95 16:26:06 -274.433639 16.2078 BFGS: 96 16:26:06 -274.793527 15.9736 BFGS: 97 16:26:06 -275.153362 15.7438 BFGS: 98 16:26:06 -275.525922 15.5198 BFGS: 99 16:26:06 -275.883143 15.2988 BFGS: 100 16:26:06 -276.238787 15.0821 BFGS: 101 16:26:06 -276.608375 14.8705 BFGS: 102 16:26:06 -276.958308 14.6622 BFGS: 103 16:26:06 -277.305540 14.4580 BFGS: 104 16:26:06 -277.649892 14.2576 BFGS: 105 16:26:06 -277.991213 14.0609 BFGS: 106 16:26:06 -278.329394 13.8677 BFGS: 107 16:26:06 -278.664275 13.6779 BFGS: 108 16:26:06 -278.995757 13.4913 BFGS: 109 16:26:06 -279.323804 13.3078 BFGS: 110 16:26:06 -279.648295 13.1274 BFGS: 111 16:26:06 -279.969160 12.9498 BFGS: 112 16:26:06 -280.286338 12.7750 BFGS: 113 16:26:06 -280.599782 12.6029 BFGS: 114 16:26:06 -280.909436 12.4334 BFGS: 115 16:26:06 -281.215278 12.2663 BFGS: 116 16:26:06 -281.517288 12.1017 BFGS: 117 16:26:06 -281.834264 11.9390 BFGS: 118 16:26:06 -282.126369 11.7794 BFGS: 119 16:26:06 -282.413190 11.6223 BFGS: 120 16:26:06 -282.696629 11.4672 BFGS: 121 16:26:06 -282.996036 11.3137 BFGS: 122 16:26:06 -283.268109 11.1633 BFGS: 123 16:26:06 -283.535252 11.0152 BFGS: 124 16:26:06 -283.797458 10.8692 BFGS: 125 16:26:06 -284.054806 10.7253 BFGS: 126 16:26:06 -284.307336 10.5834 BFGS: 127 16:26:06 -284.555084 10.4434 BFGS: 128 16:26:06 -284.798053 10.3053 BFGS: 129 16:26:06 -285.036298 10.2435 BFGS: 130 16:26:06 -285.269883 10.2114 BFGS: 131 16:26:06 -285.498768 10.1797 BFGS: 132 16:26:06 -285.723061 10.1483 BFGS: 133 16:26:06 -285.942782 10.1172 BFGS: 134 16:26:06 -286.157927 10.0865 BFGS: 135 16:26:06 -286.368582 10.0561 BFGS: 136 16:26:06 -286.574752 10.0260 BFGS: 137 16:26:06 -286.776510 9.9962 BFGS: 138 16:26:06 -286.973839 9.9667 BFGS: 139 16:26:06 -287.166844 9.9375 BFGS: 140 16:26:06 -287.355492 9.9087 BFGS: 141 16:26:06 -287.540148 10.0694 BFGS: 142 16:26:06 -287.740722 9.8556 BFGS: 143 16:26:06 -287.913957 9.8272 BFGS: 144 16:26:06 -288.082329 9.7991 BFGS: 145 16:26:06 -288.245974 9.7712 BFGS: 146 16:26:07 -288.404944 9.7434 BFGS: 147 16:26:07 -288.558723 9.8976 BFGS: 148 16:26:07 -288.732461 9.6934 BFGS: 149 16:26:07 -288.874049 9.6657 BFGS: 150 16:26:07 -289.010293 9.6382 BFGS: 151 16:26:07 -289.141322 9.6108 BFGS: 152 16:26:07 -289.267236 9.5836 BFGS: 153 16:26:07 -289.388150 9.5564 BFGS: 154 16:26:07 -289.504256 9.5294 BFGS: 155 16:26:07 -289.615654 9.5025 BFGS: 156 16:26:07 -289.722462 9.4757 BFGS: 157 16:26:07 -289.824731 9.4490 BFGS: 158 16:26:07 -289.923576 9.4223 BFGS: 159 16:26:07 -290.017314 9.3959 BFGS: 160 16:26:07 -290.106939 9.3695 BFGS: 161 16:26:07 -290.190805 9.3433 BFGS: 162 16:26:07 -290.272406 9.0665 BFGS: 163 16:26:07 -290.315447 9.0301 BFGS: 164 16:26:07 -290.357207 8.9938 BFGS: 165 16:26:07 -290.394123 8.9577 BFGS: 166 16:26:07 -290.428141 8.9218 BFGS: 167 16:26:07 -290.459357 8.8860 BFGS: 168 16:26:07 -290.487828 8.8504 BFGS: 169 16:26:07 -290.512729 8.8148 BFGS: 170 16:26:07 -290.536062 8.7794 BFGS: 171 16:26:07 -290.556951 8.7441 BFGS: 172 16:26:07 -290.575433 8.7088 BFGS: 173 16:26:07 -290.591619 8.6736 BFGS: 174 16:26:07 -290.605515 8.6384 BFGS: 175 16:26:07 -290.617180 8.6032 BFGS: 176 16:26:07 -290.626678 8.5680 BFGS: 177 16:26:07 -290.634003 8.5327 BFGS: 178 16:26:07 -290.639161 8.4975 BFGS: 179 16:26:07 -290.642123 8.4622 BFGS: 180 16:26:07 -290.642901 8.4267 BFGS: 181 16:26:07 -290.641416 8.3912 BFGS: 182 16:26:07 -290.637592 8.3556 BFGS: 183 16:26:07 -290.631359 8.3198 BFGS: 184 16:26:07 -290.622602 8.2839 BFGS: 185 16:26:07 -290.611209 8.2478 BFGS: 186 16:26:07 -290.597028 8.2116 BFGS: 187 16:26:07 -290.579867 8.1751 BFGS: 188 16:26:07 -290.559569 8.1384 BFGS: 189 16:26:07 -290.535024 8.1015 BFGS: 190 16:26:07 -290.507892 8.0644 BFGS: 191 16:26:07 -290.476993 8.0269 BFGS: 192 16:26:07 -290.442077 7.9893 BFGS: 193 16:26:07 -290.402526 7.9514 BFGS: 194 16:26:07 -290.359026 7.9132 BFGS: 195 16:26:07 -290.310839 7.8747 BFGS: 196 16:26:07 -290.257800 7.8361 BFGS: 197 16:26:07 -290.198777 7.7974 BFGS: 198 16:26:07 -290.135476 7.7583 BFGS: 199 16:26:07 -290.067112 7.9443 BFGS: 200 16:26:07 -290.012257 7.6833 BFGS: 201 16:26:07 -289.930772 7.6430 BFGS: 202 16:26:07 -289.844566 7.6028 BFGS: 203 16:26:07 -289.753588 7.5625 BFGS: 204 16:26:07 -289.657765 7.5223 BFGS: 205 16:26:07 -289.557096 7.4821 BFGS: 206 16:26:07 -289.451635 7.4420 BFGS: 207 16:26:07 -289.341412 7.4020 BFGS: 208 16:26:07 -289.226430 7.3621 BFGS: 209 16:26:07 -289.106820 7.3223 BFGS: 210 16:26:07 -288.980824 7.2828 BFGS: 211 16:26:07 -288.852241 7.2433 BFGS: 212 16:26:07 -288.719327 7.2040 BFGS: 213 16:26:07 -288.582177 7.1648 BFGS: 214 16:26:07 -288.440945 7.1258 BFGS: 215 16:26:08 -288.295764 7.0870 BFGS: 216 16:26:08 -288.146812 7.0484 BFGS: 217 16:26:08 -287.994205 7.0101 BFGS: 218 16:26:08 -287.838095 6.9720 BFGS: 219 16:26:08 -287.678662 6.9341 BFGS: 220 16:26:08 -287.516022 6.8964 BFGS: 221 16:26:08 -287.350363 6.8589 BFGS: 222 16:26:08 -287.181819 6.8217 BFGS: 223 16:26:08 -287.010525 6.7847 BFGS: 224 16:26:08 -286.836984 6.9662 BFGS: 225 16:26:08 -286.673401 6.7144 BFGS: 226 16:26:08 -286.491032 6.6774 BFGS: 227 16:26:08 -286.306916 6.6408 BFGS: 228 16:26:08 -286.121076 6.6044 BFGS: 229 16:26:08 -285.933697 6.5683 BFGS: 230 16:26:08 -285.744807 6.5324 BFGS: 231 16:26:08 -285.554539 6.4969 BFGS: 232 16:26:08 -285.362980 6.4615 BFGS: 233 16:26:08 -285.170186 6.4265 BFGS: 234 16:26:08 -284.976263 6.3916 BFGS: 235 16:26:08 -284.780351 6.3573 BFGS: 236 16:26:08 -284.583454 6.3229 BFGS: 237 16:26:08 -284.386537 6.2888 BFGS: 238 16:26:08 -284.187839 6.2549 BFGS: 239 16:26:08 -283.989172 6.2212 BFGS: 240 16:26:08 -283.789753 6.1876 BFGS: 241 16:26:08 -283.589575 6.1542 BFGS: 242 16:26:08 -283.388694 6.1209 BFGS: 243 16:26:08 -283.186252 6.0879 BFGS: 244 16:26:08 -282.984120 6.0549 BFGS: 245 16:26:08 -282.781336 6.0221 BFGS: 246 16:26:08 -282.577993 5.9895 BFGS: 247 16:26:08 -282.374484 6.1659 BFGS: 248 16:26:08 -282.177578 5.9268 BFGS: 249 16:26:08 -281.966998 5.8934 BFGS: 250 16:26:08 -281.755925 5.8601 BFGS: 251 16:26:08 -281.544384 5.8270 BFGS: 252 16:26:08 -281.332377 5.7940 BFGS: 253 16:26:08 -281.119892 5.7612 BFGS: 254 16:26:09 -280.906940 5.7284 BFGS: 255 16:26:09 -280.693519 5.6958 BFGS: 256 16:26:09 -280.479575 5.6632 BFGS: 257 16:26:09 -280.265149 5.6308 BFGS: 258 16:26:09 -280.050248 5.5984 BFGS: 259 16:26:09 -279.834774 5.5661 BFGS: 260 16:26:09 -279.618800 5.5339 BFGS: 261 16:26:09 -279.402255 5.5018 BFGS: 262 16:26:09 -279.185173 5.4698 BFGS: 263 16:26:09 -278.967472 5.4378 BFGS: 264 16:26:09 -278.749195 5.4059 BFGS: 265 16:26:09 -278.530254 5.3741 BFGS: 266 16:26:09 -278.310693 5.3423 BFGS: 267 16:26:09 -278.089113 5.3106 BFGS: 268 16:26:09 -277.868192 5.2790 BFGS: 269 16:26:09 -277.646553 5.2474 BFGS: 270 16:26:09 -277.424189 5.2159 BFGS: 271 16:26:09 -277.201038 5.1845 BFGS: 272 16:26:09 -276.977140 5.1531 BFGS: 273 16:26:09 -276.752442 5.1218 BFGS: 274 16:26:09 -276.526904 5.0905 BFGS: 275 16:26:09 -276.300532 5.0593 BFGS: 276 16:26:09 -276.073307 5.0282 BFGS: 277 16:26:09 -275.845251 4.7784 BFGS: 278 16:26:09 -275.604103 4.7445 BFGS: 279 16:26:09 -275.361776 4.7108 BFGS: 280 16:26:09 -275.118251 4.6772 BFGS: 281 16:26:09 -274.873510 4.8604 BFGS: 282 16:26:09 -274.632036 4.6124 BFGS: 283 16:26:09 -274.377533 4.5778 BFGS: 284 16:26:09 -274.121637 4.5435 BFGS: 285 16:26:09 -273.864332 4.5093 BFGS: 286 16:26:09 -273.605660 4.4752 BFGS: 287 16:26:09 -273.345664 4.4414 BFGS: 288 16:26:09 -273.084380 4.6205 BFGS: 289 16:26:09 -272.825849 4.3761 BFGS: 290 16:26:09 -272.554302 4.3414 BFGS: 291 16:26:09 -272.281362 4.3071 BFGS: 292 16:26:10 -272.007093 4.2729 BFGS: 293 16:26:10 -271.731506 4.2389 BFGS: 294 16:26:10 -271.454721 4.2052 BFGS: 295 16:26:10 -271.176717 4.1716 BFGS: 296 16:26:10 -270.897598 4.1383 BFGS: 297 16:26:10 -270.617408 4.1051 BFGS: 298 16:26:10 -270.336141 4.0722 BFGS: 299 16:26:10 -270.053907 4.2459 BFGS: 300 16:26:10 -269.773988 4.0085 BFGS: 301 16:26:10 -269.481392 3.9749 BFGS: 302 16:26:10 -269.186042 3.9417 BFGS: 303 16:26:10 -268.891555 3.9087 BFGS: 304 16:26:10 -268.596164 3.8758 BFGS: 305 16:26:10 -268.299919 3.8431 BFGS: 306 16:26:10 -268.002858 3.8106 BFGS: 307 16:26:10 -267.705014 3.7784 BFGS: 308 16:26:10 -267.406439 3.7463 BFGS: 309 16:26:10 -267.107144 3.7144 BFGS: 310 16:26:10 -266.807171 3.6827 BFGS: 311 16:26:10 -266.506560 3.6512 BFGS: 312 16:26:10 -266.205325 3.6198 BFGS: 313 16:26:10 -265.903493 3.5887 BFGS: 314 16:26:10 -265.599307 3.5581 BFGS: 315 16:26:10 -265.296384 3.5273 BFGS: 316 16:26:10 -264.992919 3.4966 BFGS: 317 16:26:10 -264.688937 3.4661 BFGS: 318 16:26:10 -264.384499 3.4357 BFGS: 319 16:26:10 -264.079569 3.4056 BFGS: 320 16:26:10 -263.772428 3.3755 BFGS: 321 16:26:10 -263.465732 3.3457 BFGS: 322 16:26:10 -263.159521 3.3159 BFGS: 323 16:26:10 -262.853172 3.4789 BFGS: 324 16:26:10 -262.548091 3.2582 BFGS: 325 16:26:10 -262.232189 3.2281 BFGS: 326 16:26:10 -261.915953 3.1982 BFGS: 327 16:26:10 -261.599712 3.3587 BFGS: 328 16:26:10 -261.284736 3.1401 BFGS: 329 16:26:10 -260.959405 3.1098 BFGS: 330 16:26:10 -260.633843 3.0798 BFGS: 331 16:26:10 -260.308044 3.0500 BFGS: 332 16:26:10 -259.981220 3.0204 BFGS: 333 16:26:10 -259.655051 2.9909 BFGS: 334 16:26:10 -259.329074 3.1479 BFGS: 335 16:26:10 -259.004293 2.9337 BFGS: 336 16:26:10 -258.669779 2.9041 BFGS: 337 16:26:10 -258.335217 2.8747 BFGS: 338 16:26:10 -258.000567 2.8454 BFGS: 339 16:26:10 -257.665896 2.8164 BFGS: 340 16:26:11 -257.331176 2.7875 BFGS: 341 16:26:11 -256.996775 2.9412 BFGS: 342 16:26:11 -256.663866 2.9132 BFGS: 343 16:26:11 -256.330923 2.8418 BFGS: 344 16:26:11 -255.995351 2.5909 BFGS: 345 16:26:11 -255.649456 2.7840 BFGS: 346 16:26:11 -255.304877 2.5339 BFGS: 347 16:26:11 -254.949959 2.5043 BFGS: 348 16:26:11 -254.595248 2.4750 BFGS: 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-234.546360 0.0000 BFGS: 850 16:26:21 -234.546361 0.0000 BFGS: 851 16:26:21 -234.546360 0.0000 BFGS: 852 16:26:21 -234.546360 0.0000 BFGS: 853 16:26:21 -234.546360 0.0000 BFGS: 854 16:26:21 -234.546360 0.0000 BFGS: 855 16:26:21 -234.546360 0.0000 BFGS: 856 16:26:21 -234.546360 0.0000 BFGS: 857 16:26:21 -234.546360 0.0000 BFGS: 858 16:26:21 -234.546359 0.0000 BFGS: 859 16:26:21 -234.546359 0.0000 BFGS: 860 16:26:21 -234.546359 0.0000 BFGS: 861 16:26:21 -234.546359 0.0000 BFGS: 862 16:26:21 -234.546359 0.0000 BFGS: 863 16:26:21 -234.546359 0.0000 BFGS: 864 16:26:21 -234.546359 0.0000 BFGS: 865 16:26:21 -234.546359 0.0000 BFGS: 866 16:26:21 -234.546359 0.0000 BFGS: 867 16:26:21 -234.546359 0.0000 BFGS: 868 16:26:21 -234.546359 0.0000 BFGS: 869 16:26:21 -234.546359 0.0000 BFGS: 870 16:26:21 -234.546359 0.0000 BFGS: 871 16:26:21 -234.546359 0.0000 BFGS: 872 16:26:22 -234.546359 0.0000 BFGS: 873 16:26:22 -234.546359 0.0000 BFGS: 874 16:26:22 -234.546359 0.0000 BFGS: 875 16:26:22 -234.546359 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0.0000 BFGS: 955 16:26:23 -234.546359 0.0000 BFGS: 956 16:26:23 -234.546359 0.0000 BFGS: 957 16:26:23 -234.546359 0.0000 BFGS: 958 16:26:23 -234.546359 0.0000 BFGS: 959 16:26:23 -234.546359 0.0000 BFGS: 960 16:26:23 -234.546359 0.0000 BFGS: 961 16:26:23 -234.546359 0.0000 BFGS: 962 16:26:23 -234.546359 0.0000 BFGS: 963 16:26:23 -234.546359 0.0000 BFGS: 964 16:26:23 -234.546359 0.0000 BFGS: 965 16:26:23 -234.546359 0.0000 BFGS: 966 16:26:23 -234.546359 0.0000 BFGS: 967 16:26:23 -234.546359 0.0000 BFGS: 968 16:26:23 -234.546359 0.0000 BFGS: 969 16:26:23 -234.546359 0.0000 BFGS: 970 16:26:23 -234.546359 0.0000 BFGS: 971 16:26:23 -234.546359 0.0000 BFGS: 972 16:26:23 -234.546359 0.0000 BFGS: 973 16:26:23 -234.546359 0.0000 BFGS: 974 16:26:23 -234.546359 0.0000 BFGS: 975 16:26:23 -234.546359 0.0000 BFGS: 976 16:26:23 -234.546359 0.0000 BFGS: 977 16:26:23 -234.546359 0.0000 BFGS: 978 16:26:23 -234.546359 0.0000 BFGS: 979 16:26:23 -234.546359 0.0000 BFGS: 980 16:26:23 -234.546359 0.0000 BFGS: 981 16:26:23 -234.546359 0.0000 BFGS: 982 16:26:23 -234.546359 0.0000 BFGS: 983 16:26:23 -234.546359 0.0000 BFGS: 984 16:26:23 -234.546359 0.0000 BFGS: 985 16:26:23 -234.546359 0.0000 BFGS: 986 16:26:23 -234.546359 0.0000 BFGS: 987 16:26:23 -234.546359 0.0000 BFGS: 988 16:26:24 -234.546359 0.0000 BFGS: 989 16:26:24 -234.546359 0.0000 BFGS: 990 16:26:24 -234.546359 0.0000 BFGS: 991 16:26:24 -234.546359 0.0000 BFGS: 992 16:26:24 -234.546359 0.0000 BFGS: 993 16:26:24 -234.546359 0.0000 BFGS: 994 16:26:24 -234.546359 0.0000 BFGS: 995 16:26:24 -234.546359 0.0000 BFGS: 996 16:26:24 -234.546360 0.0000 BFGS: 997 16:26:24 -234.546360 0.0000 BFGS: 998 16:26:24 -234.546360 0.0000 Minimization converged after 998 steps. Maximum force component: 1.390478797610337e-09 eV/Angstrom Maximum stress component: 2.347819920403409e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.15123251e-33 2.50000000e-01 2.50000000e-01] [6.52269006e-33 7.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 2.50000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [3.33333333e-01 2.50000000e-01 2.50000000e-01] [6.66666667e-01 7.50000000e-01 7.50000000e-01] [6.66666667e-01 2.50000000e-01 2.50000000e-01] [3.33333333e-01 7.50000000e-01 7.50000000e-01] [8.33333333e-01 7.50000000e-01 2.50000000e-01] [1.66666667e-01 2.50000000e-01 7.50000000e-01] [1.66666667e-01 7.50000000e-01 2.50000000e-01] [8.33333333e-01 2.50000000e-01 7.50000000e-01]] cellpar = Cell([[16.099526365612473, -1.4726280266543812e-35, 0.0], [1.748704054815153e-35, 7.590572116644858, 0.0], [0.0, 0.0, 7.590572140317992]]) forces = [[ 1.54733135e-45 6.71647680e-10 0.00000000e+00] [-1.54733135e-45 -6.71647680e-10 0.00000000e+00] [ 1.54733135e-45 6.71647680e-10 0.00000000e+00] [-1.54733135e-45 -6.71647680e-10 0.00000000e+00] [ 1.39047880e-09 -7.01520210e-10 6.27877411e-24] [-1.39047880e-09 7.01520210e-10 -6.27877411e-24] [-1.39047880e-09 -7.01520210e-10 6.27877411e-24] [ 1.39047880e-09 7.01520210e-10 -6.27877411e-24] [ 1.39047880e-09 -7.01520210e-10 6.27877411e-24] [-1.39047880e-09 7.01520210e-10 -6.27877411e-24] [-1.39047880e-09 -7.01520210e-10 6.27877411e-24] [ 1.39047880e-09 7.01520210e-10 -6.27877411e-24]] stress = [ 2.15866651e-10 -2.34781992e-10 -9.99052290e-11 0.00000000e+00 0.00000000e+00 -5.04316124e-35] energy per atom = -19.545529979681767 =============================================== 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.