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 16:47:57 -564.846588 20.2562 BFGS: 1 16:47:57 -568.988017 20.0258 BFGS: 2 16:47:57 -571.001887 19.7999 BFGS: 3 16:47:57 -572.250587 19.5752 BFGS: 4 16:47:57 -573.109129 18.8796 BFGS: 5 16:47:57 -573.979635 18.6517 BFGS: 6 16:47:57 -574.626530 18.4261 BFGS: 7 16:47:57 -575.108240 18.2032 BFGS: 8 16:47:57 -575.457086 17.9834 BFGS: 9 16:47:57 -575.692128 17.7671 BFGS: 10 16:47:57 -575.825994 17.5545 BFGS: 11 16:47:57 -575.866899 17.3460 BFGS: 12 16:47:57 -575.821452 17.1428 BFGS: 13 16:47:57 -575.698153 16.9481 BFGS: 14 16:47:57 -575.504967 16.7612 BFGS: 15 16:47:57 -575.248683 16.5814 BFGS: 16 16:47:57 -574.935121 16.4082 BFGS: 17 16:47:57 -574.570179 16.2409 BFGS: 18 16:47:57 -574.157616 16.0792 BFGS: 19 16:47:57 -573.702670 15.9224 BFGS: 20 16:47:57 -573.209244 15.7700 BFGS: 21 16:47:57 -572.680466 15.6218 BFGS: 22 16:47:57 -572.119688 15.4774 BFGS: 23 16:47:57 -571.529722 15.3365 BFGS: 24 16:47:57 -570.913188 15.1986 BFGS: 25 16:47:57 -570.272428 15.0637 BFGS: 26 16:47:57 -569.609912 14.9315 BFGS: 27 16:47:57 -568.927225 14.8017 BFGS: 28 16:47:57 -568.226336 14.6742 BFGS: 29 16:47:57 -567.508772 14.5487 BFGS: 30 16:47:57 -566.776192 14.4253 BFGS: 31 16:47:57 -566.029605 14.3037 BFGS: 32 16:47:57 -565.270310 14.1838 BFGS: 33 16:47:57 -564.500073 14.0654 BFGS: 34 16:47:57 -563.718813 13.9487 BFGS: 35 16:47:57 -562.928008 13.8334 BFGS: 36 16:47:57 -562.128527 13.7194 BFGS: 37 16:47:57 -561.320916 13.6068 BFGS: 38 16:47:57 -560.506041 13.4954 BFGS: 39 16:47:57 -559.684536 13.3853 BFGS: 40 16:47:57 -558.857088 13.2763 BFGS: 41 16:47:57 -558.024149 13.1683 BFGS: 42 16:47:57 -557.186164 13.0615 BFGS: 43 16:47:57 -556.343458 12.9557 BFGS: 44 16:47:57 -555.496676 12.8509 BFGS: 45 16:47:57 -554.646241 12.7470 BFGS: 46 16:47:57 -553.792268 12.6442 BFGS: 47 16:47:57 -552.935421 12.5422 BFGS: 48 16:47:57 -552.076176 12.4409 BFGS: 49 16:47:57 -551.214017 12.3407 BFGS: 50 16:47:57 -550.349591 12.2414 BFGS: 51 16:47:57 -549.483162 12.1429 BFGS: 52 16:47:57 -548.614996 12.0452 BFGS: 53 16:47:57 -547.745119 11.9484 BFGS: 54 16:47:57 -546.874443 11.8522 BFGS: 55 16:47:57 -546.002005 11.7569 BFGS: 56 16:47:57 -545.128400 11.6624 BFGS: 57 16:47:57 -544.254039 11.5686 BFGS: 58 16:47:57 -543.379063 11.4756 BFGS: 59 16:47:57 -542.503102 11.3833 BFGS: 60 16:47:57 -541.626700 11.2918 BFGS: 61 16:47:57 -540.749961 11.2010 BFGS: 62 16:47:57 -539.872850 11.1109 BFGS: 63 16:47:57 -538.995412 11.0215 BFGS: 64 16:47:57 -538.117904 10.9328 BFGS: 65 16:47:57 -537.241738 10.6281 BFGS: 66 16:47:57 -536.386860 10.5417 BFGS: 67 16:47:57 -535.529420 10.4558 BFGS: 68 16:47:57 -534.668578 10.3707 BFGS: 69 16:47:58 -533.805555 10.2860 BFGS: 70 16:47:58 -532.940654 10.2019 BFGS: 71 16:47:58 -532.073893 10.1185 BFGS: 72 16:47:58 -531.205949 10.0357 BFGS: 73 16:47:58 -530.336631 9.9535 BFGS: 74 16:47:58 -529.466683 9.8717 BFGS: 75 16:47:58 -528.595583 9.7907 BFGS: 76 16:47:58 -527.723897 9.7103 BFGS: 77 16:47:58 -526.851781 9.6305 BFGS: 78 16:47:58 -525.979335 9.5512 BFGS: 79 16:47:58 -525.106722 9.4726 BFGS: 80 16:47:58 -524.234060 9.3946 BFGS: 81 16:47:58 -523.361413 9.3171 BFGS: 82 16:47:58 -522.488867 9.2402 BFGS: 83 16:47:58 -521.616480 9.1639 BFGS: 84 16:47:58 -520.744573 9.0882 BFGS: 85 16:47:58 -519.874440 9.0132 BFGS: 86 16:47:58 -519.007216 8.9389 BFGS: 87 16:47:58 -518.142828 8.8654 BFGS: 88 16:47:58 -517.281395 8.7927 BFGS: 89 16:47:58 -516.422729 8.7206 BFGS: 90 16:47:58 -515.566887 8.6493 BFGS: 91 16:47:58 -514.714140 8.5786 BFGS: 92 16:47:58 -513.864123 8.5087 BFGS: 93 16:47:58 -513.016967 8.4395 BFGS: 94 16:47:58 -512.172715 8.3710 BFGS: 95 16:47:58 -511.331465 8.3032 BFGS: 96 16:47:58 -510.493089 8.2360 BFGS: 97 16:47:58 -509.657636 8.1695 BFGS: 98 16:47:58 -508.825205 8.1036 BFGS: 99 16:47:58 -507.995654 8.0384 BFGS: 100 16:47:58 -507.169069 7.9738 BFGS: 101 16:47:58 -506.345484 7.9099 BFGS: 102 16:47:58 -505.524775 7.8465 BFGS: 103 16:47:58 -504.706808 7.5055 BFGS: 104 16:47:58 -503.912282 7.4450 BFGS: 105 16:47:58 -503.118998 7.3850 BFGS: 106 16:47:58 -502.327176 7.3256 BFGS: 107 16:47:58 -501.536840 7.2668 BFGS: 108 16:47:58 -500.748319 7.2085 BFGS: 109 16:47:58 -499.961655 7.1507 BFGS: 110 16:47:58 -499.176814 7.0935 BFGS: 111 16:47:58 -498.394580 7.0367 BFGS: 112 16:47:58 -497.613832 6.9805 BFGS: 113 16:47:58 -496.835361 6.9249 BFGS: 114 16:47:58 -496.059144 6.8699 BFGS: 115 16:47:58 -495.285150 6.8153 BFGS: 116 16:47:58 -494.513571 6.7612 BFGS: 117 16:47:58 -493.744388 6.7077 BFGS: 118 16:47:58 -492.977564 6.6546 BFGS: 119 16:47:58 -492.213212 6.6021 BFGS: 120 16:47:58 -491.451334 6.5500 BFGS: 121 16:47:58 -490.691945 6.4984 BFGS: 122 16:47:59 -489.935088 6.4473 BFGS: 123 16:47:59 -489.180806 6.3967 BFGS: 124 16:47:59 -488.429531 6.3464 BFGS: 125 16:47:59 -487.680448 6.2967 BFGS: 126 16:47:59 -486.933850 6.2474 BFGS: 127 16:47:59 -486.189722 6.1986 BFGS: 128 16:47:59 -485.448228 6.1503 BFGS: 129 16:47:59 -484.709899 6.1022 BFGS: 130 16:47:59 -483.973548 6.0547 BFGS: 131 16:47:59 -483.239820 6.0077 BFGS: 132 16:48:00 -482.508915 5.9610 BFGS: 133 16:48:00 -481.780343 5.9148 BFGS: 134 16:48:00 -481.054355 5.8691 BFGS: 135 16:48:00 -480.330988 5.8237 BFGS: 136 16:48:00 -479.610184 5.7787 BFGS: 137 16:48:01 -478.891881 5.7342 BFGS: 138 16:48:01 -478.176168 5.6901 BFGS: 139 16:48:02 -477.463073 5.6463 BFGS: 140 16:48:02 -476.752535 5.6029 BFGS: 141 16:48:02 -476.044520 5.5600 BFGS: 142 16:48:02 -475.339253 5.5173 BFGS: 143 16:48:02 -474.636322 5.4751 BFGS: 144 16:48:02 -473.935900 5.4332 BFGS: 145 16:48:02 -473.237968 5.3918 BFGS: 146 16:48:03 -472.542536 5.3507 BFGS: 147 16:48:03 -471.849614 5.3099 BFGS: 148 16:48:03 -471.159464 5.2695 BFGS: 149 16:48:03 -470.471785 5.2295 BFGS: 150 16:48:03 -469.786301 5.1898 BFGS: 151 16:48:03 -469.103253 5.1505 BFGS: 152 16:48:03 -468.422681 5.1115 BFGS: 153 16:48:03 -467.744563 5.0728 BFGS: 154 16:48:04 -467.068849 5.0345 BFGS: 155 16:48:04 -466.395565 4.9966 BFGS: 156 16:48:04 -465.724705 4.9589 BFGS: 157 16:48:04 -465.056536 4.9215 BFGS: 158 16:48:04 -464.390431 4.8845 BFGS: 159 16:48:04 -463.726735 4.8478 BFGS: 160 16:48:04 -463.065433 4.8114 BFGS: 161 16:48:04 -462.406475 4.7754 BFGS: 162 16:48:04 -461.749814 4.7396 BFGS: 163 16:48:04 -461.095546 4.7042 BFGS: 164 16:48:05 -460.443646 4.6691 BFGS: 165 16:48:05 -459.794339 4.6341 BFGS: 166 16:48:05 -459.146979 4.5996 BFGS: 167 16:48:05 -458.501972 4.5654 BFGS: 168 16:48:05 -457.859286 4.5314 BFGS: 169 16:48:05 -457.218833 4.4977 BFGS: 170 16:48:05 -456.580637 4.4644 BFGS: 171 16:48:06 -455.944727 4.4312 BFGS: 172 16:48:06 -455.311049 4.3984 BFGS: 173 16:48:06 -454.679594 4.3659 BFGS: 174 16:48:06 -454.050410 4.3336 BFGS: 175 16:48:06 -453.423459 4.3016 BFGS: 176 16:48:07 -452.798650 4.2699 BFGS: 177 16:48:07 -452.176091 4.2384 BFGS: 178 16:48:07 -451.555760 4.2072 BFGS: 179 16:48:07 -450.937569 4.1762 BFGS: 180 16:48:08 -450.321573 4.1455 BFGS: 181 16:48:08 -449.707751 4.1151 BFGS: 182 16:48:08 -449.096038 4.0849 BFGS: 183 16:48:08 -448.486835 4.0549 BFGS: 184 16:48:09 -447.879422 4.0252 BFGS: 185 16:48:09 -447.274130 3.9957 BFGS: 186 16:48:09 -446.670922 3.9665 BFGS: 187 16:48:09 -446.069842 3.9376 BFGS: 188 16:48:09 -445.470854 3.9089 BFGS: 189 16:48:09 -444.873944 3.8804 BFGS: 190 16:48:10 -444.279157 3.8521 BFGS: 191 16:48:10 -443.686442 3.8241 BFGS: 192 16:48:10 -443.095752 3.7963 BFGS: 193 16:48:10 -442.507150 3.7687 BFGS: 194 16:48:10 -441.920561 3.7413 BFGS: 195 16:48:10 -441.335962 3.7142 BFGS: 196 16:48:11 -440.753275 3.5342 BFGS: 197 16:48:11 -440.180159 3.5087 BFGS: 198 16:48:11 -439.608747 3.4834 BFGS: 199 16:48:11 -439.039128 3.4582 BFGS: 200 16:48:11 -438.471850 3.4331 BFGS: 201 16:48:11 -437.905887 3.4083 BFGS: 202 16:48:12 -437.341886 3.3838 BFGS: 203 16:48:12 -436.779377 3.3594 BFGS: 204 16:48:12 -436.218628 3.3352 BFGS: 205 16:48:12 -435.659364 3.1052 BFGS: 206 16:48:12 -435.112520 3.0824 BFGS: 207 16:48:12 -434.567155 3.0597 BFGS: 208 16:48:13 -434.023236 3.0371 BFGS: 209 16:48:13 -433.481057 3.0147 BFGS: 210 16:48:13 -432.940785 2.9923 BFGS: 211 16:48:13 -432.401632 2.9703 BFGS: 212 16:48:13 -431.864090 2.9483 BFGS: 213 16:48:13 -431.328181 2.9265 BFGS: 214 16:48:14 -430.793959 2.9049 BFGS: 215 16:48:14 -430.261408 2.8834 BFGS: 216 16:48:14 -429.730477 2.8621 BFGS: 217 16:48:14 -429.201237 2.8409 BFGS: 218 16:48:15 -428.673727 2.8199 BFGS: 219 16:48:15 -428.147931 2.7990 BFGS: 220 16:48:15 -427.623780 2.7783 BFGS: 221 16:48:15 -427.101376 2.7577 BFGS: 222 16:48:15 -426.580678 2.7373 BFGS: 223 16:48:16 -426.061676 2.7170 BFGS: 224 16:48:16 -425.544400 2.6969 BFGS: 225 16:48:16 -425.028851 2.6770 BFGS: 226 16:48:16 -424.515004 2.6571 BFGS: 227 16:48:16 -424.003099 2.7565 BFGS: 228 16:48:16 -423.490682 2.6181 BFGS: 229 16:48:16 -422.985652 2.5991 BFGS: 230 16:48:16 -422.482156 2.5803 BFGS: 231 16:48:16 -421.980202 2.5616 BFGS: 232 16:48:16 -421.480069 2.5430 BFGS: 233 16:48:17 -420.981184 2.5245 BFGS: 234 16:48:17 -420.483866 2.5062 BFGS: 235 16:48:17 -419.988161 2.4880 BFGS: 236 16:48:17 -419.494010 2.4699 BFGS: 237 16:48:17 -419.001704 2.4518 BFGS: 238 16:48:18 -418.510772 2.4340 BFGS: 239 16:48:18 -418.021524 2.4162 BFGS: 240 16:48:18 -417.533725 2.3986 BFGS: 241 16:48:18 -417.047569 2.3811 BFGS: 242 16:48:18 -416.563007 2.3637 BFGS: 243 16:48:18 -416.080025 2.3465 BFGS: 244 16:48:18 -415.598683 2.3294 BFGS: 245 16:48:18 -415.118959 2.3124 BFGS: 246 16:48:19 -414.640796 2.2955 BFGS: 247 16:48:19 -414.164258 2.2787 BFGS: 248 16:48:19 -413.689595 2.3791 BFGS: 249 16:48:19 -413.213640 2.2457 BFGS: 250 16:48:19 -412.745013 2.2297 BFGS: 251 16:48:19 -412.277892 2.2138 BFGS: 252 16:48:19 -411.812189 2.1980 BFGS: 253 16:48:19 -411.348005 2.1823 BFGS: 254 16:48:20 -410.885312 2.1667 BFGS: 255 16:48:20 -410.424341 2.2676 BFGS: 256 16:48:20 -409.961879 2.1358 BFGS: 257 16:48:20 -409.506607 2.1209 BFGS: 258 16:48:20 -409.052733 2.1060 BFGS: 259 16:48:20 -408.600227 2.0912 BFGS: 260 16:48:20 -408.149289 2.0764 BFGS: 261 16:48:20 -407.699630 2.0618 BFGS: 262 16:48:21 -407.251444 2.0472 BFGS: 263 16:48:21 -406.804698 2.0328 BFGS: 264 16:48:21 -406.359428 2.0184 BFGS: 265 16:48:21 -405.915664 2.0040 BFGS: 266 16:48:21 -405.473246 1.9898 BFGS: 267 16:48:21 -405.032290 1.9757 BFGS: 268 16:48:21 -404.592811 1.9616 BFGS: 269 16:48:22 -404.154806 1.9477 BFGS: 270 16:48:22 -403.718266 1.9338 BFGS: 271 16:48:22 -403.283216 1.9200 BFGS: 272 16:48:22 -402.849561 1.9063 BFGS: 273 16:48:22 -402.417383 1.8927 BFGS: 274 16:48:22 -401.987284 1.8791 BFGS: 275 16:48:22 -401.558046 1.8657 BFGS: 276 16:48:23 -401.130286 1.8523 BFGS: 277 16:48:23 -400.704005 1.8391 BFGS: 278 16:48:23 -400.279117 1.8259 BFGS: 279 16:48:23 -399.855685 1.8128 BFGS: 280 16:48:23 -399.434048 1.9151 BFGS: 281 16:48:24 -399.010553 1.9023 BFGS: 282 16:48:24 -398.588143 1.7743 BFGS: 283 16:48:24 -398.173355 1.7619 BFGS: 284 16:48:24 -397.760214 1.8647 BFGS: 285 16:48:24 -397.344689 1.7373 BFGS: 286 16:48:24 -396.936788 1.7254 BFGS: 287 16:48:25 -396.530209 1.7136 BFGS: 288 16:48:25 -396.125008 1.7018 BFGS: 289 16:48:25 -395.721159 1.6901 BFGS: 290 16:48:25 -395.318669 1.6784 BFGS: 291 16:48:25 -394.917497 1.6668 BFGS: 292 16:48:25 -394.518291 1.8774 BFGS: 293 16:48:25 -394.113193 1.6438 BFGS: 294 16:48:26 -393.721383 1.6329 BFGS: 295 16:48:26 -393.330865 1.6221 BFGS: 296 16:48:26 -392.941641 1.6112 BFGS: 297 16:48:26 -392.553724 1.6005 BFGS: 298 16:48:26 -392.167107 1.5897 BFGS: 299 16:48:26 -391.781764 1.5791 BFGS: 300 16:48:26 -391.397751 1.5684 BFGS: 301 16:48:27 -391.015068 1.5578 BFGS: 302 16:48:27 -390.633680 1.5473 BFGS: 303 16:48:27 -390.253627 1.5368 BFGS: 304 16:48:27 -389.874885 1.5264 BFGS: 305 16:48:27 -389.497480 1.5160 BFGS: 306 16:48:27 -389.121387 1.5057 BFGS: 307 16:48:27 -388.746595 1.4954 BFGS: 308 16:48:28 -388.373113 1.4852 BFGS: 309 16:48:28 -388.001315 1.4749 BFGS: 310 16:48:28 -387.630472 1.4648 BFGS: 311 16:48:28 -387.260963 1.4547 BFGS: 312 16:48:28 -386.892786 1.4447 BFGS: 313 16:48:28 -386.525920 1.4348 BFGS: 314 16:48:28 -386.160666 1.4248 BFGS: 315 16:48:28 -385.796374 1.4150 BFGS: 316 16:48:29 -385.433393 1.4052 BFGS: 317 16:48:29 -385.071734 1.3955 BFGS: 318 16:48:29 -384.711370 1.3859 BFGS: 319 16:48:29 -384.352326 1.3763 BFGS: 320 16:48:29 -383.994568 1.3667 BFGS: 321 16:48:29 -383.638068 1.3573 BFGS: 322 16:48:29 -383.282865 1.3479 BFGS: 323 16:48:30 -382.928969 1.3385 BFGS: 324 16:48:30 -382.576382 1.3292 BFGS: 325 16:48:30 -382.225062 1.3200 BFGS: 326 16:48:30 -381.875064 1.3108 BFGS: 327 16:48:30 -381.526282 1.3017 BFGS: 328 16:48:30 -381.178788 1.2926 BFGS: 329 16:48:30 -380.832562 1.2836 BFGS: 330 16:48:31 -380.487634 1.2747 BFGS: 331 16:48:31 -380.143971 1.2658 BFGS: 332 16:48:31 -379.801575 1.2569 BFGS: 333 16:48:31 -379.460425 1.2482 BFGS: 334 16:48:31 -379.120521 1.2395 BFGS: 335 16:48:31 -378.781879 1.2308 BFGS: 336 16:48:31 -378.444502 1.2222 BFGS: 337 16:48:31 -378.108399 1.2137 BFGS: 338 16:48:32 -377.773543 1.2052 BFGS: 339 16:48:32 -377.439901 1.1967 BFGS: 340 16:48:32 -377.107505 1.1884 BFGS: 341 16:48:32 -376.776336 1.1801 BFGS: 342 16:48:32 -376.446421 1.1718 BFGS: 343 16:48:32 -376.117760 1.1636 BFGS: 344 16:48:32 -375.790332 1.1554 BFGS: 345 16:48:33 -375.464108 1.1474 BFGS: 346 16:48:33 -375.139117 1.1393 BFGS: 347 16:48:33 -374.815336 1.1313 BFGS: 348 16:48:33 -374.492793 1.1234 BFGS: 349 16:48:33 -374.171488 1.1155 BFGS: 350 16:48:33 -373.851387 1.1077 BFGS: 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0.1006 BFGS: 1341 16:50:54 -385.198259 0.0993 BFGS: 1342 16:50:54 -385.184568 0.0940 BFGS: 1343 16:50:54 -385.181604 0.0922 BFGS: 1344 16:50:54 -385.177340 0.0887 BFGS: 1345 16:50:54 -385.177070 0.0420 BFGS: 1346 16:50:54 -385.179107 0.0878 BFGS: 1347 16:50:54 -385.181372 0.0385 BFGS: 1348 16:50:54 -385.182287 0.0911 BFGS: 1349 16:50:55 -385.181685 0.0397 BFGS: 1350 16:50:55 -385.182435 0.0917 BFGS: 1351 16:50:55 -385.181809 0.0394 BFGS: 1352 16:50:55 -385.182421 0.0917 BFGS: 1353 16:50:55 -385.182396 0.0916 BFGS: 1354 16:50:55 -385.181310 0.0401 BFGS: 1355 16:50:55 -385.182688 0.1737 BFGS: 1356 16:50:55 -385.182035 0.0911 BFGS: 1357 16:50:55 -385.181399 0.0399 BFGS: 1358 16:50:56 -385.181449 0.0399 BFGS: 1359 16:50:56 -385.182769 0.0383 BFGS: 1360 16:50:56 -385.182836 0.0382 BFGS: 1361 16:50:56 -385.187181 0.0363 BFGS: 1362 16:50:56 -385.193828 0.0970 BFGS: 1363 16:50:56 -385.189842 0.0949 BFGS: 1364 16:50:56 -385.173651 0.0432 BFGS: 1365 16:50:56 -385.182236 0.0394 BFGS: 1366 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17:18:37 -386.670171 0.0001 BFGS: 9731 17:18:37 -386.670171 0.0001 BFGS: 9732 17:18:37 -386.670171 0.0001 BFGS: 9733 17:18:37 -386.670750 0.1327 BFGS: 9734 17:18:37 -386.670171 0.0001 BFGS: 9735 17:18:37 -386.670171 0.0001 BFGS: 9736 17:18:37 -386.670171 0.0001 BFGS: 9737 17:18:38 -386.670750 0.1327 BFGS: 9738 17:18:38 -386.670171 0.0001 BFGS: 9739 17:18:38 -386.670171 0.0001 BFGS: 9740 17:18:39 -386.670750 0.1327 BFGS: 9741 17:18:39 -386.670171 0.0001 BFGS: 9742 17:18:39 -386.670171 0.0001 BFGS: 9743 17:18:39 -386.670171 0.0001 BFGS: 9744 17:18:39 -386.670171 0.0001 BFGS: 9745 17:18:40 -386.670171 0.0001 BFGS: 9746 17:18:40 -386.670171 0.0001 BFGS: 9747 17:18:40 -386.670171 0.0001 BFGS: 9748 17:18:41 -386.670171 0.0001 BFGS: 9749 17:18:41 -386.670171 0.0001 BFGS: 9750 17:18:41 -386.670750 0.1327 BFGS: 9751 17:18:41 -386.670171 0.0001 BFGS: 9752 17:18:41 -386.670171 0.0001 BFGS: 9753 17:18:41 -386.670171 0.0001 BFGS: 9754 17:18:41 -386.670750 0.1327 BFGS: 9755 17:18:42 -386.670171 0.0001 BFGS: 9756 17:18:42 -386.670171 0.0001 BFGS: 9757 17:18:42 -386.670750 0.1327 BFGS: 9758 17:18:42 -386.670171 0.0001 BFGS: 9759 17:18:42 -386.671221 0.2161 BFGS: 9760 17:18:42 -386.670750 0.1327 BFGS: 9761 17:18:42 -386.670750 0.1327 BFGS: 9762 17:18:43 -386.670171 0.0001 BFGS: 9763 17:18:43 -386.670171 0.0001 BFGS: 9764 17:18:43 -386.670171 0.0001 BFGS: 9765 17:18:43 -386.670750 0.1327 BFGS: 9766 17:18:43 -386.670750 0.1327 BFGS: 9767 17:18:43 -386.670171 0.0001 BFGS: 9768 17:18:43 -386.670171 0.0001 BFGS: 9769 17:18:44 -386.670171 0.0001 BFGS: 9770 17:18:44 -386.670750 0.1327 BFGS: 9771 17:18:44 -386.670171 0.0001 BFGS: 9772 17:18:44 -386.670750 0.1327 BFGS: 9773 17:18:45 -386.670171 0.0001 BFGS: 9774 17:18:45 -386.670171 0.0001 BFGS: 9775 17:18:45 -386.670750 0.1327 BFGS: 9776 17:18:45 -386.670171 0.0001 BFGS: 9777 17:18:45 -386.670171 0.0001 BFGS: 9778 17:18:45 -386.670171 0.0001 BFGS: 9779 17:18:45 -386.671221 0.2161 BFGS: 9780 17:18:46 -386.670171 0.0001 BFGS: 9781 17:18:46 -386.670171 0.0001 BFGS: 9782 17:18:46 -386.670750 0.1327 BFGS: 9783 17:18:46 -386.670171 0.0001 BFGS: 9784 17:18:46 -386.670171 0.0001 BFGS: 9785 17:18:46 -386.670171 0.0001 BFGS: 9786 17:18:46 -386.670171 0.0001 BFGS: 9787 17:18:47 -386.670171 0.0001 BFGS: 9788 17:18:47 -386.670750 0.1327 BFGS: 9789 17:18:47 -386.671221 0.2161 BFGS: 9790 17:18:47 -386.670171 0.0001 BFGS: 9791 17:18:48 -386.670171 0.0001 BFGS: 9792 17:18:48 -386.670750 0.1327 BFGS: 9793 17:18:48 -386.670171 0.0001 BFGS: 9794 17:18:48 -386.670171 0.0001 BFGS: 9795 17:18:49 -386.670171 0.0001 BFGS: 9796 17:18:49 -386.670171 0.0001 BFGS: 9797 17:18:49 -386.670171 0.0001 BFGS: 9798 17:18:49 -386.670171 0.0001 BFGS: 9799 17:18:49 -386.670171 0.0001 BFGS: 9800 17:18:50 -386.670171 0.0001 BFGS: 9801 17:18:50 -386.670750 0.1327 BFGS: 9802 17:18:50 -386.670171 0.0001 BFGS: 9803 17:18:50 -386.671221 0.2161 BFGS: 9804 17:18:50 -386.670171 0.0001 BFGS: 9805 17:18:51 -386.670750 0.1327 BFGS: 9806 17:18:51 -386.670750 0.1327 BFGS: 9807 17:18:51 -386.670171 0.0001 BFGS: 9808 17:18:51 -386.670171 0.0001 BFGS: 9809 17:18:52 -386.670171 0.0001 BFGS: 9810 17:18:52 -386.670171 0.0001 BFGS: 9811 17:18:52 -386.670171 0.0001 BFGS: 9812 17:18:53 -386.670750 0.1327 BFGS: 9813 17:18:53 -386.670750 0.1327 BFGS: 9814 17:18:53 -386.670171 0.0001 BFGS: 9815 17:18:53 -386.670171 0.0001 BFGS: 9816 17:18:53 -386.671221 0.2161 BFGS: 9817 17:18:53 -386.670750 0.1327 BFGS: 9818 17:18:53 -386.670171 0.0001 BFGS: 9819 17:18:54 -386.670171 0.0001 BFGS: 9820 17:18:54 -386.670750 0.1327 BFGS: 9821 17:18:54 -386.670750 0.1327 BFGS: 9822 17:18:54 -386.670171 0.0001 BFGS: 9823 17:18:54 -386.670750 0.1327 BFGS: 9824 17:18:55 -386.670171 0.0001 BFGS: 9825 17:18:55 -386.670171 0.0001 BFGS: 9826 17:18:55 -386.670750 0.1327 BFGS: 9827 17:18:55 -386.670171 0.0001 BFGS: 9828 17:18:55 -386.670750 0.1327 BFGS: 9829 17:18:56 -386.670171 0.0001 BFGS: 9830 17:18:56 -386.670171 0.0001 BFGS: 9831 17:18:56 -386.670171 0.0001 BFGS: 9832 17:18:56 -386.670171 0.0001 BFGS: 9833 17:18:56 -386.670171 0.0001 BFGS: 9834 17:18:57 -386.670171 0.0001 BFGS: 9835 17:18:57 -386.670171 0.0001 BFGS: 9836 17:18:57 -386.670171 0.0001 BFGS: 9837 17:18:57 -386.670171 0.0001 BFGS: 9838 17:18:57 -386.670750 0.1327 BFGS: 9839 17:18:58 -386.670171 0.0001 BFGS: 9840 17:18:58 -386.670750 0.1327 BFGS: 9841 17:18:58 -386.671221 0.2161 BFGS: 9842 17:18:58 -386.670171 0.0001 BFGS: 9843 17:18:58 -386.670750 0.1327 BFGS: 9844 17:18:58 -386.670750 0.1327 BFGS: 9845 17:18:59 -386.670171 0.0001 BFGS: 9846 17:18:59 -386.670750 0.1327 BFGS: 9847 17:18:59 -386.670750 0.1327 BFGS: 9848 17:18:59 -386.670750 0.1327 BFGS: 9849 17:18:59 -386.670171 0.0001 BFGS: 9850 17:19:00 -386.670171 0.0001 BFGS: 9851 17:19:00 -386.670171 0.0001 BFGS: 9852 17:19:00 -386.670171 0.0001 BFGS: 9853 17:19:00 -386.670171 0.0001 BFGS: 9854 17:19:01 -386.670171 0.0001 BFGS: 9855 17:19:01 -386.670750 0.1327 BFGS: 9856 17:19:01 -386.670750 0.1327 BFGS: 9857 17:19:01 -386.670171 0.0001 BFGS: 9858 17:19:01 -386.670171 0.0001 BFGS: 9859 17:19:02 -386.670171 0.0001 BFGS: 9860 17:19:02 -386.670171 0.0001 BFGS: 9861 17:19:02 -386.670171 0.0001 BFGS: 9862 17:19:02 -386.670171 0.0001 BFGS: 9863 17:19:03 -386.670171 0.0001 BFGS: 9864 17:19:03 -386.670171 0.0001 BFGS: 9865 17:19:03 -386.670171 0.0001 BFGS: 9866 17:19:03 -386.670171 0.0001 BFGS: 9867 17:19:03 -386.670750 0.1327 BFGS: 9868 17:19:04 -386.670171 0.0001 BFGS: 9869 17:19:04 -386.670171 0.0001 BFGS: 9870 17:19:04 -386.670171 0.0001 BFGS: 9871 17:19:05 -386.670750 0.1327 BFGS: 9872 17:19:05 -386.670171 0.0001 BFGS: 9873 17:19:05 -386.670171 0.0001 BFGS: 9874 17:19:06 -386.670171 0.0001 BFGS: 9875 17:19:06 -386.670171 0.0001 BFGS: 9876 17:19:06 -386.670171 0.0001 BFGS: 9877 17:19:06 -386.670171 0.0001 BFGS: 9878 17:19:06 -386.670750 0.1327 BFGS: 9879 17:19:07 -386.670171 0.0001 BFGS: 9880 17:19:07 -386.670171 0.0001 BFGS: 9881 17:19:07 -386.670171 0.0001 BFGS: 9882 17:19:07 -386.670750 0.1327 BFGS: 9883 17:19:07 -386.670171 0.0001 BFGS: 9884 17:19:08 -386.670171 0.0001 BFGS: 9885 17:19:08 -386.670171 0.0001 BFGS: 9886 17:19:08 -386.670171 0.0001 BFGS: 9887 17:19:08 -386.670750 0.1327 BFGS: 9888 17:19:08 -386.670171 0.0001 BFGS: 9889 17:19:09 -386.670750 0.1327 BFGS: 9890 17:19:09 -386.670750 0.1327 BFGS: 9891 17:19:09 -386.671221 0.2161 BFGS: 9892 17:19:09 -386.670750 0.1327 BFGS: 9893 17:19:09 -386.670171 0.0001 BFGS: 9894 17:19:10 -386.670750 0.1327 BFGS: 9895 17:19:10 -386.670171 0.0001 BFGS: 9896 17:19:10 -386.670750 0.1327 BFGS: 9897 17:19:11 -386.670750 0.1327 BFGS: 9898 17:19:11 -386.670171 0.0001 BFGS: 9899 17:19:11 -386.670171 0.0001 BFGS: 9900 17:19:11 -386.670750 0.1327 BFGS: 9901 17:19:12 -386.670750 0.1327 BFGS: 9902 17:19:12 -386.670750 0.1327 BFGS: 9903 17:19:12 -386.670750 0.1327 BFGS: 9904 17:19:12 -386.671221 0.2161 BFGS: 9905 17:19:12 -386.670171 0.0001 BFGS: 9906 17:19:12 -386.670171 0.0001 BFGS: 9907 17:19:12 -386.670750 0.1327 BFGS: 9908 17:19:12 -386.670171 0.0001 BFGS: 9909 17:19:13 -386.670750 0.1327 BFGS: 9910 17:19:13 -386.670750 0.1327 BFGS: 9911 17:19:13 -386.670171 0.0001 BFGS: 9912 17:19:13 -386.670171 0.0001 BFGS: 9913 17:19:13 -386.670171 0.0001 BFGS: 9914 17:19:14 -386.670171 0.0001 BFGS: 9915 17:19:14 -386.670171 0.0001 BFGS: 9916 17:19:14 -386.670171 0.0001 BFGS: 9917 17:19:15 -386.670171 0.0001 BFGS: 9918 17:19:15 -386.670171 0.0001 BFGS: 9919 17:19:15 -386.670171 0.0001 BFGS: 9920 17:19:15 -386.670171 0.0001 BFGS: 9921 17:19:15 -386.670171 0.0001 BFGS: 9922 17:19:16 -386.670171 0.0001 BFGS: 9923 17:19:16 -386.670750 0.1327 BFGS: 9924 17:19:16 -386.670171 0.0001 BFGS: 9925 17:19:16 -386.670750 0.1327 BFGS: 9926 17:19:16 -386.670750 0.1327 BFGS: 9927 17:19:16 -386.670171 0.0001 BFGS: 9928 17:19:16 -386.670171 0.0001 BFGS: 9929 17:19:17 -386.670171 0.0001 BFGS: 9930 17:19:17 -386.670750 0.1327 BFGS: 9931 17:19:17 -386.670171 0.0001 BFGS: 9932 17:19:18 -386.670750 0.1327 BFGS: 9933 17:19:18 -386.670171 0.0001 BFGS: 9934 17:19:18 -386.670171 0.0001 BFGS: 9935 17:19:18 -386.670750 0.1327 BFGS: 9936 17:19:18 -386.670171 0.0001 BFGS: 9937 17:19:18 -386.670171 0.0001 BFGS: 9938 17:19:18 -386.670171 0.0001 BFGS: 9939 17:19:18 -386.671221 0.2161 BFGS: 9940 17:19:19 -386.670171 0.0001 BFGS: 9941 17:19:19 -386.670750 0.1327 BFGS: 9942 17:19:19 -386.670750 0.1327 BFGS: 9943 17:19:19 -386.670750 0.1327 BFGS: 9944 17:19:20 -386.670171 0.0001 BFGS: 9945 17:19:20 -386.670750 0.1327 BFGS: 9946 17:19:20 -386.670750 0.1327 BFGS: 9947 17:19:20 -386.670750 0.1327 BFGS: 9948 17:19:21 -386.670171 0.0001 BFGS: 9949 17:19:21 -386.671221 0.2161 BFGS: 9950 17:19:21 -386.670171 0.0001 BFGS: 9951 17:19:22 -386.670750 0.1327 BFGS: 9952 17:19:22 -386.670171 0.0001 BFGS: 9953 17:19:22 -386.670750 0.1327 BFGS: 9954 17:19:22 -386.670750 0.1327 BFGS: 9955 17:19:23 -386.670171 0.0001 BFGS: 9956 17:19:23 -386.670171 0.0001 BFGS: 9957 17:19:23 -386.670750 0.1327 BFGS: 9958 17:19:23 -386.670171 0.0001 BFGS: 9959 17:19:24 -386.670171 0.0001 BFGS: 9960 17:19:24 -386.670750 0.1327 BFGS: 9961 17:19:24 -386.670171 0.0001 BFGS: 9962 17:19:24 -386.670171 0.0001 BFGS: 9963 17:19:25 -386.670171 0.0001 BFGS: 9964 17:19:25 -386.670171 0.0001 BFGS: 9965 17:19:26 -386.670750 0.1327 BFGS: 9966 17:19:26 -386.670750 0.1327 BFGS: 9967 17:19:26 -386.670171 0.0001 BFGS: 9968 17:19:26 -386.670171 0.0001 BFGS: 9969 17:19:26 -386.670171 0.0001 BFGS: 9970 17:19:26 -386.670171 0.0001 BFGS: 9971 17:19:27 -386.670171 0.0001 BFGS: 9972 17:19:27 -386.670750 0.1327 BFGS: 9973 17:19:27 -386.670171 0.0001 BFGS: 9974 17:19:27 -386.670171 0.0001 BFGS: 9975 17:19:27 -386.670750 0.1327 BFGS: 9976 17:19:27 -386.670171 0.0001 BFGS: 9977 17:19:27 -386.670750 0.1327 BFGS: 9978 17:19:27 -386.670171 0.0001 BFGS: 9979 17:19:27 -386.670750 0.1327 BFGS: 9980 17:19:27 -386.671221 0.2161 BFGS: 9981 17:19:27 -386.670750 0.1327 BFGS: 9982 17:19:28 -386.670171 0.0001 BFGS: 9983 17:19:28 -386.670171 0.0001 BFGS: 9984 17:19:28 -386.670171 0.0001 BFGS: 9985 17:19:28 -386.670171 0.0001 BFGS: 9986 17:19:28 -386.670750 0.1327 BFGS: 9987 17:19:28 -386.670750 0.1327 BFGS: 9988 17:19:28 -386.670750 0.1327 BFGS: 9989 17:19:29 -386.670171 0.0001 BFGS: 9990 17:19:29 -386.670750 0.1327 BFGS: 9991 17:19:29 -386.670171 0.0001 BFGS: 9992 17:19:29 -386.670171 0.0001 BFGS: 9993 17:19:29 -386.670171 0.0001 BFGS: 9994 17:19:30 -386.670171 0.0001 BFGS: 9995 17:19:30 -386.670171 0.0001 BFGS: 9996 17:19:30 -386.670171 0.0001 BFGS: 9997 17:19:30 -386.670750 0.1327 BFGS: 9998 17:19:30 -386.670750 0.1327 BFGS: 9999 17:19:30 -386.671221 0.2161 BFGS: 10000 17:19:30 -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.