element(s): ['Ca', 'Si'] AFLOW prototype label: AB2_tI24_141_c_h Parameter names: ['a', 'c/a', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8081', '3.520635', '0.031723534', '0.15005553'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Si'] representative atom coordinates = [[0. 0.25 0.125 ] [0. 0.78172353 0.27505553]] spacegroup = 141 cell = [[5.8081, 0, 0], [0, 5.8081, 0], [0, 0, 20.4482]] ========================================= Step Time Energy fmax BFGS: 0 13:43:23 -564.846588 20.2562 BFGS: 1 13:43:23 -568.988017 20.0258 BFGS: 2 13:43:23 -571.001887 19.7999 BFGS: 3 13:43:23 -572.250587 19.5752 BFGS: 4 13:43:23 -573.109129 18.8796 BFGS: 5 13:43:23 -573.979635 18.6517 BFGS: 6 13:43:23 -574.626530 18.4261 BFGS: 7 13:43:23 -575.108240 18.2032 BFGS: 8 13:43:23 -575.457086 17.9834 BFGS: 9 13:43:23 -575.692128 17.7671 BFGS: 10 13:43:23 -575.825994 17.5545 BFGS: 11 13:43:23 -575.866899 17.3460 BFGS: 12 13:43:23 -575.821452 17.1428 BFGS: 13 13:43:23 -575.698153 16.9481 BFGS: 14 13:43:23 -575.504967 16.7612 BFGS: 15 13:43:23 -575.248683 16.5814 BFGS: 16 13:43:23 -574.935121 16.4082 BFGS: 17 13:43:23 -574.570179 16.2409 BFGS: 18 13:43:23 -574.157616 16.0792 BFGS: 19 13:43:23 -573.702670 15.9224 BFGS: 20 13:43:23 -573.209244 15.7700 BFGS: 21 13:43:23 -572.680466 15.6218 BFGS: 22 13:43:23 -572.119688 15.4774 BFGS: 23 13:43:23 -571.529722 15.3365 BFGS: 24 13:43:23 -570.913188 15.1986 BFGS: 25 13:43:23 -570.272428 15.0637 BFGS: 26 13:43:23 -569.609912 14.9315 BFGS: 27 13:43:23 -568.927225 14.8017 BFGS: 28 13:43:23 -568.226336 14.6742 BFGS: 29 13:43:23 -567.508772 14.5487 BFGS: 30 13:43:23 -566.776192 14.4253 BFGS: 31 13:43:23 -566.029605 14.3037 BFGS: 32 13:43:23 -565.270310 14.1838 BFGS: 33 13:43:23 -564.500073 14.0654 BFGS: 34 13:43:23 -563.718813 13.9487 BFGS: 35 13:43:23 -562.928008 13.8334 BFGS: 36 13:43:23 -562.128527 13.7194 BFGS: 37 13:43:23 -561.320916 13.6068 BFGS: 38 13:43:23 -560.506041 13.4954 BFGS: 39 13:43:23 -559.684536 13.3853 BFGS: 40 13:43:23 -558.857088 13.2763 BFGS: 41 13:43:24 -558.024149 13.1683 BFGS: 42 13:43:24 -557.186164 13.0615 BFGS: 43 13:43:24 -556.343458 12.9557 BFGS: 44 13:43:24 -555.496676 12.8509 BFGS: 45 13:43:24 -554.646241 12.7470 BFGS: 46 13:43:24 -553.792268 12.6442 BFGS: 47 13:43:24 -552.935421 12.5422 BFGS: 48 13:43:24 -552.076176 12.4409 BFGS: 49 13:43:24 -551.214017 12.3407 BFGS: 50 13:43:24 -550.349591 12.2414 BFGS: 51 13:43:24 -549.483162 12.1429 BFGS: 52 13:43:24 -548.614996 12.0452 BFGS: 53 13:43:24 -547.745119 11.9484 BFGS: 54 13:43:24 -546.874443 11.8522 BFGS: 55 13:43:24 -546.002005 11.7569 BFGS: 56 13:43:24 -545.128400 11.6624 BFGS: 57 13:43:24 -544.254039 11.5686 BFGS: 58 13:43:24 -543.379063 11.4756 BFGS: 59 13:43:24 -542.503102 11.3833 BFGS: 60 13:43:24 -541.626700 11.2918 BFGS: 61 13:43:24 -540.749961 11.2010 BFGS: 62 13:43:25 -539.872850 11.1109 BFGS: 63 13:43:25 -538.995412 11.0215 BFGS: 64 13:43:25 -538.117904 10.9328 BFGS: 65 13:43:25 -537.241738 10.6281 BFGS: 66 13:43:25 -536.386860 10.5417 BFGS: 67 13:43:25 -535.529420 10.4558 BFGS: 68 13:43:25 -534.668578 10.3707 BFGS: 69 13:43:25 -533.805555 10.2860 BFGS: 70 13:43:25 -532.940654 10.2019 BFGS: 71 13:43:25 -532.073893 10.1185 BFGS: 72 13:43:25 -531.205949 10.0357 BFGS: 73 13:43:25 -530.336631 9.9535 BFGS: 74 13:43:25 -529.466683 9.8717 BFGS: 75 13:43:25 -528.595583 9.7907 BFGS: 76 13:43:25 -527.723897 9.7103 BFGS: 77 13:43:25 -526.851781 9.6305 BFGS: 78 13:43:25 -525.979335 9.5512 BFGS: 79 13:43:25 -525.106722 9.4726 BFGS: 80 13:43:26 -524.234060 9.3946 BFGS: 81 13:43:26 -523.361413 9.3171 BFGS: 82 13:43:26 -522.488867 9.2402 BFGS: 83 13:43:26 -521.616480 9.1639 BFGS: 84 13:43:26 -520.744573 9.0882 BFGS: 85 13:43:26 -519.874440 9.0132 BFGS: 86 13:43:26 -519.007216 8.9389 BFGS: 87 13:43:26 -518.142828 8.8654 BFGS: 88 13:43:26 -517.281395 8.7927 BFGS: 89 13:43:26 -516.422729 8.7206 BFGS: 90 13:43:26 -515.566887 8.6493 BFGS: 91 13:43:26 -514.714140 8.5786 BFGS: 92 13:43:26 -513.864123 8.5087 BFGS: 93 13:43:26 -513.016967 8.4395 BFGS: 94 13:43:26 -512.172715 8.3710 BFGS: 95 13:43:26 -511.331465 8.3032 BFGS: 96 13:43:26 -510.493089 8.2360 BFGS: 97 13:43:26 -509.657636 8.1695 BFGS: 98 13:43:26 -508.825205 8.1036 BFGS: 99 13:43:26 -507.995654 8.0384 BFGS: 100 13:43:26 -507.169069 7.9738 BFGS: 101 13:43:26 -506.345484 7.9099 BFGS: 102 13:43:26 -505.524775 7.8465 BFGS: 103 13:43:26 -504.706808 7.5055 BFGS: 104 13:43:26 -503.912282 7.4450 BFGS: 105 13:43:26 -503.118998 7.3850 BFGS: 106 13:43:26 -502.327176 7.3256 BFGS: 107 13:43:26 -501.536840 7.2668 BFGS: 108 13:43:26 -500.748319 7.2085 BFGS: 109 13:43:26 -499.961655 7.1507 BFGS: 110 13:43:26 -499.176814 7.0935 BFGS: 111 13:43:26 -498.394580 7.0367 BFGS: 112 13:43:26 -497.613832 6.9805 BFGS: 113 13:43:26 -496.835361 6.9249 BFGS: 114 13:43:26 -496.059144 6.8699 BFGS: 115 13:43:26 -495.285150 6.8153 BFGS: 116 13:43:26 -494.513571 6.7612 BFGS: 117 13:43:26 -493.744388 6.7077 BFGS: 118 13:43:26 -492.977564 6.6546 BFGS: 119 13:43:26 -492.213212 6.6021 BFGS: 120 13:43:26 -491.451334 6.5500 BFGS: 121 13:43:26 -490.691945 6.4984 BFGS: 122 13:43:26 -489.935088 6.4473 BFGS: 123 13:43:26 -489.180806 6.3967 BFGS: 124 13:43:26 -488.429531 6.3464 BFGS: 125 13:43:26 -487.680448 6.2967 BFGS: 126 13:43:26 -486.933850 6.2474 BFGS: 127 13:43:26 -486.189722 6.1986 BFGS: 128 13:43:26 -485.448228 6.1503 BFGS: 129 13:43:26 -484.709899 6.1022 BFGS: 130 13:43:27 -483.973548 6.0547 BFGS: 131 13:43:27 -483.239820 6.0077 BFGS: 132 13:43:27 -482.508915 5.9610 BFGS: 133 13:43:27 -481.780343 5.9148 BFGS: 134 13:43:27 -481.054355 5.8691 BFGS: 135 13:43:27 -480.330988 5.8237 BFGS: 136 13:43:27 -479.610184 5.7787 BFGS: 137 13:43:27 -478.891881 5.7342 BFGS: 138 13:43:27 -478.176168 5.6901 BFGS: 139 13:43:27 -477.463073 5.6463 BFGS: 140 13:43:27 -476.752535 5.6029 BFGS: 141 13:43:27 -476.044520 5.5600 BFGS: 142 13:43:27 -475.339253 5.5173 BFGS: 143 13:43:27 -474.636322 5.4751 BFGS: 144 13:43:27 -473.935900 5.4332 BFGS: 145 13:43:27 -473.237968 5.3918 BFGS: 146 13:43:27 -472.542536 5.3507 BFGS: 147 13:43:27 -471.849614 5.3099 BFGS: 148 13:43:27 -471.159464 5.2695 BFGS: 149 13:43:27 -470.471785 5.2295 BFGS: 150 13:43:27 -469.786301 5.1898 BFGS: 151 13:43:27 -469.103253 5.1505 BFGS: 152 13:43:27 -468.422681 5.1115 BFGS: 153 13:43:27 -467.744563 5.0728 BFGS: 154 13:43:27 -467.068849 5.0345 BFGS: 155 13:43:27 -466.395565 4.9966 BFGS: 156 13:43:27 -465.724705 4.9589 BFGS: 157 13:43:27 -465.056536 4.9215 BFGS: 158 13:43:27 -464.390431 4.8845 BFGS: 159 13:43:27 -463.726735 4.8478 BFGS: 160 13:43:27 -463.065433 4.8114 BFGS: 161 13:43:27 -462.406475 4.7754 BFGS: 162 13:43:27 -461.749814 4.7396 BFGS: 163 13:43:27 -461.095546 4.7042 BFGS: 164 13:43:27 -460.443646 4.6691 BFGS: 165 13:43:27 -459.794339 4.6341 BFGS: 166 13:43:27 -459.146979 4.5996 BFGS: 167 13:43:27 -458.501972 4.5654 BFGS: 168 13:43:27 -457.859286 4.5314 BFGS: 169 13:43:27 -457.218833 4.4977 BFGS: 170 13:43:27 -456.580637 4.4644 BFGS: 171 13:43:27 -455.944727 4.4312 BFGS: 172 13:43:27 -455.311049 4.3984 BFGS: 173 13:43:27 -454.679594 4.3659 BFGS: 174 13:43:27 -454.050410 4.3336 BFGS: 175 13:43:27 -453.423459 4.3016 BFGS: 176 13:43:27 -452.798650 4.2699 BFGS: 177 13:43:27 -452.176091 4.2384 BFGS: 178 13:43:27 -451.555760 4.2072 BFGS: 179 13:43:27 -450.937569 4.1762 BFGS: 180 13:43:27 -450.321573 4.1455 BFGS: 181 13:43:27 -449.707751 4.1151 BFGS: 182 13:43:27 -449.096038 4.0849 BFGS: 183 13:43:27 -448.486835 4.0549 BFGS: 184 13:43:28 -447.879422 4.0252 BFGS: 185 13:43:28 -447.274130 3.9957 BFGS: 186 13:43:28 -446.670922 3.9665 BFGS: 187 13:43:28 -446.069842 3.9376 BFGS: 188 13:43:28 -445.470854 3.9089 BFGS: 189 13:43:28 -444.873944 3.8804 BFGS: 190 13:43:28 -444.279157 3.8521 BFGS: 191 13:43:28 -443.686442 3.8241 BFGS: 192 13:43:28 -443.095752 3.7963 BFGS: 193 13:43:28 -442.507150 3.7687 BFGS: 194 13:43:28 -441.920561 3.7413 BFGS: 195 13:43:28 -441.335962 3.7142 BFGS: 196 13:43:28 -440.753275 3.5342 BFGS: 197 13:43:28 -440.180159 3.5087 BFGS: 198 13:43:28 -439.608747 3.4834 BFGS: 199 13:43:28 -439.039128 3.4582 BFGS: 200 13:43:28 -438.471850 3.4331 BFGS: 201 13:43:28 -437.905887 3.4083 BFGS: 202 13:43:28 -437.341886 3.3838 BFGS: 203 13:43:28 -436.779377 3.3594 BFGS: 204 13:43:28 -436.218628 3.3352 BFGS: 205 13:43:28 -435.659364 3.1052 BFGS: 206 13:43:28 -435.112520 3.0824 BFGS: 207 13:43:28 -434.567155 3.0597 BFGS: 208 13:43:28 -434.023236 3.0371 BFGS: 209 13:43:28 -433.481057 3.0147 BFGS: 210 13:43:28 -432.940785 2.9923 BFGS: 211 13:43:28 -432.401632 2.9703 BFGS: 212 13:43:28 -431.864090 2.9483 BFGS: 213 13:43:28 -431.328181 2.9265 BFGS: 214 13:43:28 -430.793959 2.9049 BFGS: 215 13:43:28 -430.261408 2.8834 BFGS: 216 13:43:28 -429.730477 2.8621 BFGS: 217 13:43:28 -429.201237 2.8409 BFGS: 218 13:43:28 -428.673727 2.8199 BFGS: 219 13:43:28 -428.147931 2.7990 BFGS: 220 13:43:28 -427.623780 2.7783 BFGS: 221 13:43:28 -427.101376 2.7577 BFGS: 222 13:43:28 -426.580678 2.7373 BFGS: 223 13:43:28 -426.061676 2.7170 BFGS: 224 13:43:28 -425.544400 2.6969 BFGS: 225 13:43:28 -425.028851 2.6770 BFGS: 226 13:43:28 -424.515004 2.6571 BFGS: 227 13:43:28 -424.003099 2.7565 BFGS: 228 13:43:28 -423.490682 2.6181 BFGS: 229 13:43:28 -422.985652 2.5991 BFGS: 230 13:43:28 -422.482156 2.5803 BFGS: 231 13:43:29 -421.980202 2.5616 BFGS: 232 13:43:29 -421.480069 2.5430 BFGS: 233 13:43:29 -420.981184 2.5245 BFGS: 234 13:43:29 -420.483866 2.5062 BFGS: 235 13:43:29 -419.988161 2.4880 BFGS: 236 13:43:29 -419.494010 2.4699 BFGS: 237 13:43:29 -419.001704 2.4518 BFGS: 238 13:43:29 -418.510772 2.4340 BFGS: 239 13:43:29 -418.021524 2.4162 BFGS: 240 13:43:29 -417.533725 2.3986 BFGS: 241 13:43:29 -417.047569 2.3811 BFGS: 242 13:43:29 -416.563007 2.3637 BFGS: 243 13:43:29 -416.080025 2.3465 BFGS: 244 13:43:29 -415.598683 2.3294 BFGS: 245 13:43:29 -415.118959 2.3124 BFGS: 246 13:43:29 -414.640796 2.2955 BFGS: 247 13:43:29 -414.164258 2.2787 BFGS: 248 13:43:29 -413.689595 2.3791 BFGS: 249 13:43:29 -413.213640 2.2457 BFGS: 250 13:43:29 -412.745013 2.2297 BFGS: 251 13:43:29 -412.277892 2.2138 BFGS: 252 13:43:29 -411.812189 2.1980 BFGS: 253 13:43:29 -411.348005 2.1823 BFGS: 254 13:43:29 -410.885312 2.1667 BFGS: 255 13:43:29 -410.424341 2.2676 BFGS: 256 13:43:29 -409.961879 2.1358 BFGS: 257 13:43:29 -409.506607 2.1209 BFGS: 258 13:43:29 -409.052733 2.1060 BFGS: 259 13:43:29 -408.600227 2.0912 BFGS: 260 13:43:29 -408.149289 2.0764 BFGS: 261 13:43:29 -407.699630 2.0618 BFGS: 262 13:43:29 -407.251444 2.0472 BFGS: 263 13:43:29 -406.804698 2.0328 BFGS: 264 13:43:29 -406.359428 2.0184 BFGS: 265 13:43:29 -405.915664 2.0040 BFGS: 266 13:43:29 -405.473246 1.9898 BFGS: 267 13:43:29 -405.032290 1.9757 BFGS: 268 13:43:29 -404.592811 1.9616 BFGS: 269 13:43:29 -404.154806 1.9477 BFGS: 270 13:43:29 -403.718266 1.9338 BFGS: 271 13:43:29 -403.283216 1.9200 BFGS: 272 13:43:29 -402.849561 1.9063 BFGS: 273 13:43:29 -402.417383 1.8927 BFGS: 274 13:43:29 -401.987284 1.8791 BFGS: 275 13:43:29 -401.558046 1.8657 BFGS: 276 13:43:30 -401.130286 1.8523 BFGS: 277 13:43:30 -400.704005 1.8391 BFGS: 278 13:43:30 -400.279117 1.8259 BFGS: 279 13:43:30 -399.855685 1.8128 BFGS: 280 13:43:30 -399.434048 1.9151 BFGS: 281 13:43:30 -399.010553 1.9023 BFGS: 282 13:43:30 -398.588143 1.7743 BFGS: 283 13:43:30 -398.173355 1.7619 BFGS: 284 13:43:30 -397.760214 1.8647 BFGS: 285 13:43:30 -397.344689 1.7373 BFGS: 286 13:43:30 -396.936788 1.7254 BFGS: 287 13:43:30 -396.530209 1.7136 BFGS: 288 13:43:30 -396.125008 1.7018 BFGS: 289 13:43:30 -395.721159 1.6901 BFGS: 290 13:43:30 -395.318669 1.6784 BFGS: 291 13:43:30 -394.917497 1.6668 BFGS: 292 13:43:30 -394.518291 1.8774 BFGS: 293 13:43:30 -394.113193 1.6438 BFGS: 294 13:43:30 -393.721383 1.6329 BFGS: 295 13:43:30 -393.330865 1.6221 BFGS: 296 13:43:30 -392.941641 1.6112 BFGS: 297 13:43:30 -392.553724 1.6005 BFGS: 298 13:43:30 -392.167107 1.5897 BFGS: 299 13:43:30 -391.781764 1.5791 BFGS: 300 13:43:30 -391.397751 1.5684 BFGS: 301 13:43:30 -391.015068 1.5578 BFGS: 302 13:43:30 -390.633680 1.5473 BFGS: 303 13:43:30 -390.253627 1.5368 BFGS: 304 13:43:30 -389.874885 1.5264 BFGS: 305 13:43:30 -389.497480 1.5160 BFGS: 306 13:43:30 -389.121387 1.5057 BFGS: 307 13:43:30 -388.746595 1.4954 BFGS: 308 13:43:30 -388.373113 1.4852 BFGS: 309 13:43:30 -388.001315 1.4749 BFGS: 310 13:43:30 -387.630472 1.4648 BFGS: 311 13:43:30 -387.260963 1.4547 BFGS: 312 13:43:30 -386.892786 1.4447 BFGS: 313 13:43:30 -386.525920 1.4348 BFGS: 314 13:43:30 -386.160666 1.4248 BFGS: 315 13:43:30 -385.796374 1.4150 BFGS: 316 13:43:30 -385.433393 1.4052 BFGS: 317 13:43:30 -385.071734 1.3955 BFGS: 318 13:43:30 -384.711370 1.3859 BFGS: 319 13:43:30 -384.352326 1.3763 BFGS: 320 13:43:30 -383.994568 1.3667 BFGS: 321 13:43:30 -383.638068 1.3573 BFGS: 322 13:43:30 -383.282865 1.3479 BFGS: 323 13:43:30 -382.928969 1.3385 BFGS: 324 13:43:30 -382.576382 1.3292 BFGS: 325 13:43:30 -382.225062 1.3200 BFGS: 326 13:43:30 -381.875064 1.3108 BFGS: 327 13:43:30 -381.526282 1.3017 BFGS: 328 13:43:30 -381.178788 1.2926 BFGS: 329 13:43:30 -380.832562 1.2836 BFGS: 330 13:43:30 -380.487634 1.2747 BFGS: 331 13:43:30 -380.143971 1.2658 BFGS: 332 13:43:30 -379.801575 1.2569 BFGS: 333 13:43:30 -379.460425 1.2482 BFGS: 334 13:43:30 -379.120521 1.2395 BFGS: 335 13:43:30 -378.781879 1.2308 BFGS: 336 13:43:31 -378.444502 1.2222 BFGS: 337 13:43:31 -378.108399 1.2137 BFGS: 338 13:43:31 -377.773543 1.2052 BFGS: 339 13:43:31 -377.439901 1.1967 BFGS: 340 13:43:31 -377.107505 1.1884 BFGS: 341 13:43:31 -376.776336 1.1801 BFGS: 342 13:43:31 -376.446421 1.1718 BFGS: 343 13:43:31 -376.117760 1.1636 BFGS: 344 13:43:31 -375.790332 1.1554 BFGS: 345 13:43:31 -375.464108 1.1474 BFGS: 346 13:43:31 -375.139117 1.1393 BFGS: 347 13:43:31 -374.815336 1.1313 BFGS: 348 13:43:31 -374.492793 1.1234 BFGS: 349 13:43:31 -374.171488 1.1155 BFGS: 350 13:43:31 -373.851387 1.1077 BFGS: 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0.1006 BFGS: 1341 13:43:46 -385.198259 0.0993 BFGS: 1342 13:43:46 -385.184568 0.0940 BFGS: 1343 13:43:46 -385.181604 0.0922 BFGS: 1344 13:43:46 -385.177340 0.0887 BFGS: 1345 13:43:46 -385.177070 0.0420 BFGS: 1346 13:43:46 -385.179107 0.0878 BFGS: 1347 13:43:46 -385.181372 0.0385 BFGS: 1348 13:43:46 -385.182287 0.0911 BFGS: 1349 13:43:46 -385.181685 0.0397 BFGS: 1350 13:43:46 -385.182435 0.0917 BFGS: 1351 13:43:46 -385.181809 0.0394 BFGS: 1352 13:43:46 -385.182421 0.0917 BFGS: 1353 13:43:46 -385.182396 0.0916 BFGS: 1354 13:43:46 -385.181310 0.0401 BFGS: 1355 13:43:46 -385.182688 0.1737 BFGS: 1356 13:43:46 -385.182035 0.0911 BFGS: 1357 13:43:46 -385.181399 0.0399 BFGS: 1358 13:43:46 -385.181449 0.0399 BFGS: 1359 13:43:46 -385.182769 0.0383 BFGS: 1360 13:43:46 -385.182836 0.0382 BFGS: 1361 13:43:46 -385.187181 0.0363 BFGS: 1362 13:43:46 -385.193828 0.0970 BFGS: 1363 13:43:46 -385.189842 0.0949 BFGS: 1364 13:43:46 -385.173651 0.0432 BFGS: 1365 13:43:46 -385.182236 0.0394 BFGS: 1366 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13:45:15 -386.670750 0.1327 BFGS: 9680 13:45:15 -386.670171 0.0001 BFGS: 9681 13:45:15 -386.670171 0.0001 BFGS: 9682 13:45:15 -386.670750 0.1327 BFGS: 9683 13:45:15 -386.670171 0.0001 BFGS: 9684 13:45:15 -386.670750 0.1327 BFGS: 9685 13:45:15 -386.670171 0.0001 BFGS: 9686 13:45:15 -386.670171 0.0001 BFGS: 9687 13:45:15 -386.671221 0.2161 BFGS: 9688 13:45:15 -386.670750 0.1327 BFGS: 9689 13:45:15 -386.670171 0.0001 BFGS: 9690 13:45:15 -386.670750 0.1327 BFGS: 9691 13:45:15 -386.670750 0.1327 BFGS: 9692 13:45:15 -386.670171 0.0001 BFGS: 9693 13:45:15 -386.670171 0.0001 BFGS: 9694 13:45:15 -386.671221 0.2161 BFGS: 9695 13:45:15 -386.670171 0.0001 BFGS: 9696 13:45:15 -386.670171 0.0001 BFGS: 9697 13:45:15 -386.670171 0.0001 BFGS: 9698 13:45:15 -386.671221 0.2161 BFGS: 9699 13:45:15 -386.670170 0.0001 BFGS: 9700 13:45:15 -386.670170 0.0001 BFGS: 9701 13:45:15 -386.670170 0.0001 BFGS: 9702 13:45:15 -386.670750 0.1327 BFGS: 9703 13:45:15 -386.670171 0.0001 BFGS: 9704 13:45:15 -386.670171 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13:45:15 -386.670171 0.0001 BFGS: 9731 13:45:15 -386.670171 0.0001 BFGS: 9732 13:45:15 -386.670171 0.0001 BFGS: 9733 13:45:16 -386.670750 0.1327 BFGS: 9734 13:45:16 -386.670171 0.0001 BFGS: 9735 13:45:16 -386.670171 0.0001 BFGS: 9736 13:45:16 -386.670171 0.0001 BFGS: 9737 13:45:16 -386.670750 0.1327 BFGS: 9738 13:45:16 -386.670171 0.0001 BFGS: 9739 13:45:16 -386.670171 0.0001 BFGS: 9740 13:45:16 -386.670750 0.1327 BFGS: 9741 13:45:16 -386.670171 0.0001 BFGS: 9742 13:45:16 -386.670171 0.0001 BFGS: 9743 13:45:16 -386.670171 0.0001 BFGS: 9744 13:45:16 -386.670171 0.0001 BFGS: 9745 13:45:16 -386.670171 0.0001 BFGS: 9746 13:45:16 -386.670171 0.0001 BFGS: 9747 13:45:16 -386.670171 0.0001 BFGS: 9748 13:45:16 -386.670171 0.0001 BFGS: 9749 13:45:16 -386.670171 0.0001 BFGS: 9750 13:45:16 -386.670750 0.1327 BFGS: 9751 13:45:16 -386.670171 0.0001 BFGS: 9752 13:45:16 -386.670171 0.0001 BFGS: 9753 13:45:16 -386.670171 0.0001 BFGS: 9754 13:45:16 -386.670750 0.1327 BFGS: 9755 13:45:16 -386.670171 0.0001 BFGS: 9756 13:45:16 -386.670171 0.0001 BFGS: 9757 13:45:16 -386.670750 0.1327 BFGS: 9758 13:45:16 -386.670171 0.0001 BFGS: 9759 13:45:16 -386.671221 0.2161 BFGS: 9760 13:45:16 -386.670750 0.1327 BFGS: 9761 13:45:16 -386.670750 0.1327 BFGS: 9762 13:45:16 -386.670171 0.0001 BFGS: 9763 13:45:16 -386.670171 0.0001 BFGS: 9764 13:45:16 -386.670171 0.0001 BFGS: 9765 13:45:16 -386.670750 0.1327 BFGS: 9766 13:45:16 -386.670750 0.1327 BFGS: 9767 13:45:16 -386.670171 0.0001 BFGS: 9768 13:45:16 -386.670171 0.0001 BFGS: 9769 13:45:16 -386.670171 0.0001 BFGS: 9770 13:45:16 -386.670750 0.1327 BFGS: 9771 13:45:16 -386.670171 0.0001 BFGS: 9772 13:45:16 -386.670750 0.1327 BFGS: 9773 13:45:16 -386.670171 0.0001 BFGS: 9774 13:45:16 -386.670171 0.0001 BFGS: 9775 13:45:16 -386.670750 0.1327 BFGS: 9776 13:45:16 -386.670171 0.0001 BFGS: 9777 13:45:16 -386.670171 0.0001 BFGS: 9778 13:45:16 -386.670171 0.0001 BFGS: 9779 13:45:16 -386.671221 0.2161 BFGS: 9780 13:45:16 -386.670171 0.0001 BFGS: 9781 13:45:16 -386.670171 0.0001 BFGS: 9782 13:45:16 -386.670750 0.1327 BFGS: 9783 13:45:16 -386.670171 0.0001 BFGS: 9784 13:45:16 -386.670171 0.0001 BFGS: 9785 13:45:16 -386.670171 0.0001 BFGS: 9786 13:45:16 -386.670171 0.0001 BFGS: 9787 13:45:16 -386.670171 0.0001 BFGS: 9788 13:45:16 -386.670750 0.1327 BFGS: 9789 13:45:16 -386.671221 0.2161 BFGS: 9790 13:45:16 -386.670171 0.0001 BFGS: 9791 13:45:16 -386.670171 0.0001 BFGS: 9792 13:45:16 -386.670750 0.1327 BFGS: 9793 13:45:16 -386.670171 0.0001 BFGS: 9794 13:45:16 -386.670171 0.0001 BFGS: 9795 13:45:16 -386.670171 0.0001 BFGS: 9796 13:45:16 -386.670171 0.0001 BFGS: 9797 13:45:16 -386.670171 0.0001 BFGS: 9798 13:45:16 -386.670171 0.0001 BFGS: 9799 13:45:16 -386.670171 0.0001 BFGS: 9800 13:45:16 -386.670171 0.0001 BFGS: 9801 13:45:16 -386.670750 0.1327 BFGS: 9802 13:45:16 -386.670171 0.0001 BFGS: 9803 13:45:16 -386.671221 0.2161 BFGS: 9804 13:45:16 -386.670171 0.0001 BFGS: 9805 13:45:16 -386.670750 0.1327 BFGS: 9806 13:45:16 -386.670750 0.1327 BFGS: 9807 13:45:16 -386.670171 0.0001 BFGS: 9808 13:45:16 -386.670171 0.0001 BFGS: 9809 13:45:16 -386.670171 0.0001 BFGS: 9810 13:45:16 -386.670171 0.0001 BFGS: 9811 13:45:16 -386.670171 0.0001 BFGS: 9812 13:45:16 -386.670750 0.1327 BFGS: 9813 13:45:16 -386.670750 0.1327 BFGS: 9814 13:45:16 -386.670171 0.0001 BFGS: 9815 13:45:16 -386.670171 0.0001 BFGS: 9816 13:45:16 -386.671221 0.2161 BFGS: 9817 13:45:16 -386.670750 0.1327 BFGS: 9818 13:45:16 -386.670171 0.0001 BFGS: 9819 13:45:16 -386.670171 0.0001 BFGS: 9820 13:45:16 -386.670750 0.1327 BFGS: 9821 13:45:16 -386.670750 0.1327 BFGS: 9822 13:45:16 -386.670171 0.0001 BFGS: 9823 13:45:16 -386.670750 0.1327 BFGS: 9824 13:45:16 -386.670171 0.0001 BFGS: 9825 13:45:16 -386.670171 0.0001 BFGS: 9826 13:45:16 -386.670750 0.1327 BFGS: 9827 13:45:16 -386.670171 0.0001 BFGS: 9828 13:45:16 -386.670750 0.1327 BFGS: 9829 13:45:16 -386.670171 0.0001 BFGS: 9830 13:45:16 -386.670171 0.0001 BFGS: 9831 13:45:16 -386.670171 0.0001 BFGS: 9832 13:45:16 -386.670171 0.0001 BFGS: 9833 13:45:16 -386.670171 0.0001 BFGS: 9834 13:45:16 -386.670171 0.0001 BFGS: 9835 13:45:17 -386.670171 0.0001 BFGS: 9836 13:45:17 -386.670171 0.0001 BFGS: 9837 13:45:17 -386.670171 0.0001 BFGS: 9838 13:45:17 -386.670750 0.1327 BFGS: 9839 13:45:17 -386.670171 0.0001 BFGS: 9840 13:45:17 -386.670750 0.1327 BFGS: 9841 13:45:17 -386.671221 0.2161 BFGS: 9842 13:45:17 -386.670171 0.0001 BFGS: 9843 13:45:17 -386.670750 0.1327 BFGS: 9844 13:45:17 -386.670750 0.1327 BFGS: 9845 13:45:17 -386.670171 0.0001 BFGS: 9846 13:45:17 -386.670750 0.1327 BFGS: 9847 13:45:17 -386.670750 0.1327 BFGS: 9848 13:45:17 -386.670750 0.1327 BFGS: 9849 13:45:17 -386.670171 0.0001 BFGS: 9850 13:45:17 -386.670171 0.0001 BFGS: 9851 13:45:17 -386.670171 0.0001 BFGS: 9852 13:45:17 -386.670171 0.0001 BFGS: 9853 13:45:17 -386.670171 0.0001 BFGS: 9854 13:45:17 -386.670171 0.0001 BFGS: 9855 13:45:17 -386.670750 0.1327 BFGS: 9856 13:45:17 -386.670750 0.1327 BFGS: 9857 13:45:17 -386.670171 0.0001 BFGS: 9858 13:45:17 -386.670171 0.0001 BFGS: 9859 13:45:17 -386.670171 0.0001 BFGS: 9860 13:45:17 -386.670171 0.0001 BFGS: 9861 13:45:17 -386.670171 0.0001 BFGS: 9862 13:45:17 -386.670171 0.0001 BFGS: 9863 13:45:17 -386.670171 0.0001 BFGS: 9864 13:45:17 -386.670171 0.0001 BFGS: 9865 13:45:17 -386.670171 0.0001 BFGS: 9866 13:45:17 -386.670171 0.0001 BFGS: 9867 13:45:17 -386.670750 0.1327 BFGS: 9868 13:45:17 -386.670171 0.0001 BFGS: 9869 13:45:17 -386.670171 0.0001 BFGS: 9870 13:45:17 -386.670171 0.0001 BFGS: 9871 13:45:17 -386.670750 0.1327 BFGS: 9872 13:45:17 -386.670171 0.0001 BFGS: 9873 13:45:17 -386.670171 0.0001 BFGS: 9874 13:45:17 -386.670171 0.0001 BFGS: 9875 13:45:17 -386.670171 0.0001 BFGS: 9876 13:45:17 -386.670171 0.0001 BFGS: 9877 13:45:17 -386.670171 0.0001 BFGS: 9878 13:45:17 -386.670750 0.1327 BFGS: 9879 13:45:17 -386.670171 0.0001 BFGS: 9880 13:45:17 -386.670171 0.0001 BFGS: 9881 13:45:17 -386.670171 0.0001 BFGS: 9882 13:45:17 -386.670750 0.1327 BFGS: 9883 13:45:17 -386.670171 0.0001 BFGS: 9884 13:45:17 -386.670171 0.0001 BFGS: 9885 13:45:17 -386.670171 0.0001 BFGS: 9886 13:45:17 -386.670171 0.0001 BFGS: 9887 13:45:17 -386.670750 0.1327 BFGS: 9888 13:45:17 -386.670171 0.0001 BFGS: 9889 13:45:17 -386.670750 0.1327 BFGS: 9890 13:45:17 -386.670750 0.1327 BFGS: 9891 13:45:17 -386.671221 0.2161 BFGS: 9892 13:45:17 -386.670750 0.1327 BFGS: 9893 13:45:17 -386.670171 0.0001 BFGS: 9894 13:45:17 -386.670750 0.1327 BFGS: 9895 13:45:17 -386.670171 0.0001 BFGS: 9896 13:45:17 -386.670750 0.1327 BFGS: 9897 13:45:17 -386.670750 0.1327 BFGS: 9898 13:45:17 -386.670171 0.0001 BFGS: 9899 13:45:17 -386.670171 0.0001 BFGS: 9900 13:45:17 -386.670750 0.1327 BFGS: 9901 13:45:17 -386.670750 0.1327 BFGS: 9902 13:45:17 -386.670750 0.1327 BFGS: 9903 13:45:17 -386.670750 0.1327 BFGS: 9904 13:45:17 -386.671221 0.2161 BFGS: 9905 13:45:17 -386.670171 0.0001 BFGS: 9906 13:45:17 -386.670171 0.0001 BFGS: 9907 13:45:17 -386.670750 0.1327 BFGS: 9908 13:45:17 -386.670171 0.0001 BFGS: 9909 13:45:17 -386.670750 0.1327 BFGS: 9910 13:45:17 -386.670750 0.1327 BFGS: 9911 13:45:17 -386.670171 0.0001 BFGS: 9912 13:45:17 -386.670171 0.0001 BFGS: 9913 13:45:17 -386.670171 0.0001 BFGS: 9914 13:45:17 -386.670171 0.0001 BFGS: 9915 13:45:17 -386.670171 0.0001 BFGS: 9916 13:45:17 -386.670171 0.0001 BFGS: 9917 13:45:17 -386.670171 0.0001 BFGS: 9918 13:45:17 -386.670171 0.0001 BFGS: 9919 13:45:17 -386.670171 0.0001 BFGS: 9920 13:45:17 -386.670171 0.0001 BFGS: 9921 13:45:17 -386.670171 0.0001 BFGS: 9922 13:45:17 -386.670171 0.0001 BFGS: 9923 13:45:17 -386.670750 0.1327 BFGS: 9924 13:45:17 -386.670171 0.0001 BFGS: 9925 13:45:17 -386.670750 0.1327 BFGS: 9926 13:45:17 -386.670750 0.1327 BFGS: 9927 13:45:17 -386.670171 0.0001 BFGS: 9928 13:45:17 -386.670171 0.0001 BFGS: 9929 13:45:17 -386.670171 0.0001 BFGS: 9930 13:45:17 -386.670750 0.1327 BFGS: 9931 13:45:17 -386.670171 0.0001 BFGS: 9932 13:45:17 -386.670750 0.1327 BFGS: 9933 13:45:17 -386.670171 0.0001 BFGS: 9934 13:45:17 -386.670171 0.0001 BFGS: 9935 13:45:17 -386.670750 0.1327 BFGS: 9936 13:45:17 -386.670171 0.0001 BFGS: 9937 13:45:18 -386.670171 0.0001 BFGS: 9938 13:45:18 -386.670171 0.0001 BFGS: 9939 13:45:18 -386.671221 0.2161 BFGS: 9940 13:45:18 -386.670171 0.0001 BFGS: 9941 13:45:18 -386.670750 0.1327 BFGS: 9942 13:45:18 -386.670750 0.1327 BFGS: 9943 13:45:18 -386.670750 0.1327 BFGS: 9944 13:45:18 -386.670171 0.0001 BFGS: 9945 13:45:18 -386.670750 0.1327 BFGS: 9946 13:45:18 -386.670750 0.1327 BFGS: 9947 13:45:18 -386.670750 0.1327 BFGS: 9948 13:45:18 -386.670171 0.0001 BFGS: 9949 13:45:18 -386.671221 0.2161 BFGS: 9950 13:45:18 -386.670171 0.0001 BFGS: 9951 13:45:18 -386.670750 0.1327 BFGS: 9952 13:45:18 -386.670171 0.0001 BFGS: 9953 13:45:18 -386.670750 0.1327 BFGS: 9954 13:45:18 -386.670750 0.1327 BFGS: 9955 13:45:18 -386.670171 0.0001 BFGS: 9956 13:45:18 -386.670171 0.0001 BFGS: 9957 13:45:18 -386.670750 0.1327 BFGS: 9958 13:45:18 -386.670171 0.0001 BFGS: 9959 13:45:18 -386.670171 0.0001 BFGS: 9960 13:45:18 -386.670750 0.1327 BFGS: 9961 13:45:18 -386.670171 0.0001 BFGS: 9962 13:45:18 -386.670171 0.0001 BFGS: 9963 13:45:18 -386.670171 0.0001 BFGS: 9964 13:45:18 -386.670171 0.0001 BFGS: 9965 13:45:18 -386.670750 0.1327 BFGS: 9966 13:45:18 -386.670750 0.1327 BFGS: 9967 13:45:18 -386.670171 0.0001 BFGS: 9968 13:45:18 -386.670171 0.0001 BFGS: 9969 13:45:18 -386.670171 0.0001 BFGS: 9970 13:45:18 -386.670171 0.0001 BFGS: 9971 13:45:18 -386.670171 0.0001 BFGS: 9972 13:45:18 -386.670750 0.1327 BFGS: 9973 13:45:18 -386.670171 0.0001 BFGS: 9974 13:45:18 -386.670171 0.0001 BFGS: 9975 13:45:18 -386.670750 0.1327 BFGS: 9976 13:45:18 -386.670171 0.0001 BFGS: 9977 13:45:18 -386.670750 0.1327 BFGS: 9978 13:45:18 -386.670171 0.0001 BFGS: 9979 13:45:18 -386.670750 0.1327 BFGS: 9980 13:45:18 -386.671221 0.2161 BFGS: 9981 13:45:18 -386.670750 0.1327 BFGS: 9982 13:45:18 -386.670171 0.0001 BFGS: 9983 13:45:18 -386.670171 0.0001 BFGS: 9984 13:45:18 -386.670171 0.0001 BFGS: 9985 13:45:18 -386.670171 0.0001 BFGS: 9986 13:45:18 -386.670750 0.1327 BFGS: 9987 13:45:18 -386.670750 0.1327 BFGS: 9988 13:45:18 -386.670750 0.1327 BFGS: 9989 13:45:18 -386.670171 0.0001 BFGS: 9990 13:45:18 -386.670750 0.1327 BFGS: 9991 13:45:18 -386.670171 0.0001 BFGS: 9992 13:45:18 -386.670171 0.0001 BFGS: 9993 13:45:18 -386.670171 0.0001 BFGS: 9994 13:45:18 -386.670171 0.0001 BFGS: 9995 13:45:18 -386.670171 0.0001 BFGS: 9996 13:45:18 -386.670171 0.0001 BFGS: 9997 13:45:18 -386.670750 0.1327 BFGS: 9998 13:45:18 -386.670750 0.1327 BFGS: 9999 13:45:18 -386.671221 0.2161 BFGS: 10000 13:45:18 -386.670171 0.0001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.598479323372339e-07 eV/Angstrom Maximum stress component: 5.852877953246927e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 3.75000000e-01] [7.50000000e-01 1.33805568e-16 8.75000000e-01] [2.50000000e-01 1.33805568e-16 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [0.00000000e+00 7.50000000e-01 1.25000000e-01] [0.00000000e+00 7.79712403e-01 3.89850479e-01] [5.00000000e-01 7.20287597e-01 8.89850479e-01] [2.20287597e-01 5.00000000e-01 6.39850479e-01] [2.79712403e-01 3.83150790e-18 1.39850479e-01] [5.00000000e-01 7.79712403e-01 3.60149521e-01] [0.00000000e+00 7.20287597e-01 8.60149521e-01] [2.79712403e-01 5.00000000e-01 1.10149521e-01] [2.20287597e-01 1.10858979e-16 6.10149521e-01] [7.79712403e-01 1.10858979e-16 6.10149521e-01] [7.20287597e-01 5.00000000e-01 1.10149521e-01] [7.20287597e-01 3.83150790e-18 1.39850479e-01] [7.79712403e-01 5.00000000e-01 6.39850479e-01] [5.00000000e-01 2.79712403e-01 8.89850479e-01] [0.00000000e+00 2.20287597e-01 3.89850479e-01] [0.00000000e+00 2.79712403e-01 8.60149521e-01] [5.00000000e-01 2.20287597e-01 3.60149521e-01]] cellpar = Cell([[13.750634228784476, 4.1039930227717724e-36, 4.4868112219756405e-37], [3.2336370366758063e-35, 13.750634228788993, -4.2433099603282236e-16], [-2.207033013929871e-36, -5.67573335545153e-15, 19.447021637855347]]) forces = [[ 1.41335987e-66 5.08468958e-31 -1.91762439e-30] [ 6.77958610e-31 8.47448263e-31 -1.91762439e-30] [-3.38979305e-31 -1.01171239e-67 -1.10608436e-68] [-1.69489653e-31 -6.77958610e-31 -4.79406097e-31] [ 3.38979305e-31 1.39917630e-46 -4.79406097e-31] [-1.08815129e-67 -2.79835260e-46 9.58812193e-31] [-6.77958610e-31 6.77958610e-31 9.58812193e-31] [ 1.41335987e-66 5.08468958e-31 -1.91762439e-30] [-1.35591722e-30 3.68532470e-08 -1.59847932e-07] [ 1.35591722e-30 -3.68532470e-08 -1.59847932e-07] [-3.68532470e-08 4.66526089e-23 -1.59847932e-07] [ 3.68532470e-08 4.66526014e-23 -1.59847932e-07] [ 1.35591722e-30 3.68532470e-08 1.59847932e-07] [ 1.35591722e-30 -3.68532470e-08 1.59847932e-07] [ 3.68532470e-08 -4.66526048e-23 1.59847932e-07] [-3.68532470e-08 -4.66526082e-23 1.59847932e-07] [ 3.68532470e-08 -4.66526055e-23 1.59847932e-07] [-3.68532470e-08 -4.66526034e-23 1.59847932e-07] [-3.68532470e-08 4.66526123e-23 -1.59847932e-07] [ 3.68532470e-08 4.66526082e-23 -1.59847932e-07] [ 1.04806175e-43 3.68532470e-08 -1.59847932e-07] [ 1.35591722e-30 -3.68532470e-08 -1.59847932e-07] [-1.35591722e-30 3.68532470e-08 1.59847932e-07] [ 2.71183444e-30 -3.68532470e-08 1.59847932e-07]] stress = [-5.85287795e-07 -5.85287795e-07 -5.84702017e-07 -1.37877776e-22 6.63004613e-44 2.77869058e-58] energy per atom = -16.11125714476279 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_tI24_141_c_h, while relaxed is AB2_cF48_227_c_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.