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 13:13:48 -564.846588 20.256238 BFGS: 1 13:13:48 -568.988017 20.025810 BFGS: 2 13:13:48 -571.001887 19.799929 BFGS: 3 13:13:49 -572.250587 19.575196 BFGS: 4 13:13:49 -573.109129 18.879606 BFGS: 5 13:13:49 -573.979635 18.651683 BFGS: 6 13:13:49 -574.626530 18.426095 BFGS: 7 13:13:49 -575.108240 18.203224 BFGS: 8 13:13:49 -575.457086 17.983432 BFGS: 9 13:13:50 -575.692128 17.767096 BFGS: 10 13:13:50 -575.825994 17.554496 BFGS: 11 13:13:50 -575.866899 17.346031 BFGS: 12 13:13:50 -575.821452 17.142835 BFGS: 13 13:13:50 -575.698153 16.948090 BFGS: 14 13:13:50 -575.504967 16.761151 BFGS: 15 13:13:50 -575.248683 16.581381 BFGS: 16 13:13:51 -574.935121 16.408175 BFGS: 17 13:13:51 -574.570179 16.240933 BFGS: 18 13:13:51 -574.157616 16.079177 BFGS: 19 13:13:51 -573.702670 15.922383 BFGS: 20 13:13:51 -573.209244 15.769998 BFGS: 21 13:13:51 -572.680466 15.621816 BFGS: 22 13:13:52 -572.119688 15.477418 BFGS: 23 13:13:52 -571.529722 15.336467 BFGS: 24 13:13:52 -570.913188 15.198633 BFGS: 25 13:13:52 -570.272428 15.063727 BFGS: 26 13:13:52 -569.609912 14.931474 BFGS: 27 13:13:53 -568.927225 14.801680 BFGS: 28 13:13:53 -568.226336 14.674158 BFGS: 29 13:13:53 -567.508772 14.548750 BFGS: 30 13:13:54 -566.776192 14.425301 BFGS: 31 13:13:55 -566.029605 14.303693 BFGS: 32 13:13:55 -565.270310 14.183812 BFGS: 33 13:13:56 -564.500073 14.065393 BFGS: 34 13:13:56 -563.718813 13.948665 BFGS: 35 13:13:56 -562.928008 13.833382 BFGS: 36 13:13:56 -562.128527 13.719397 BFGS: 37 13:13:57 -561.320916 13.606797 BFGS: 38 13:13:57 -560.506041 13.495447 BFGS: 39 13:13:57 -559.684536 13.385293 BFGS: 40 13:13:57 -558.857088 13.276267 BFGS: 41 13:13:57 -558.024149 13.168325 BFGS: 42 13:13:57 -557.186164 13.061489 BFGS: 43 13:13:57 -556.343458 12.955687 BFGS: 44 13:13:57 -555.496676 12.850882 BFGS: 45 13:13:57 -554.646241 12.747045 BFGS: 46 13:13:57 -553.792268 12.644156 BFGS: 47 13:13:57 -552.935421 12.542182 BFGS: 48 13:13:57 -552.076176 12.440890 BFGS: 49 13:13:57 -551.214017 12.340698 BFGS: 50 13:13:57 -550.349591 12.241367 BFGS: 51 13:13:57 -549.483162 12.142875 BFGS: 52 13:13:58 -548.614996 12.045206 BFGS: 53 13:13:58 -547.745119 11.948351 BFGS: 54 13:13:58 -546.874443 11.852162 BFGS: 55 13:13:59 -546.002005 11.756886 BFGS: 56 13:13:59 -545.128400 11.662385 BFGS: 57 13:13:59 -544.254039 11.568637 BFGS: 58 13:13:59 -543.379063 11.475601 BFGS: 59 13:13:59 -542.503102 11.383345 BFGS: 60 13:14:00 -541.626700 11.291814 BFGS: 61 13:14:00 -540.749961 11.201000 BFGS: 62 13:14:00 -539.872850 11.110897 BFGS: 63 13:14:00 -538.995412 11.021497 BFGS: 64 13:14:00 -538.117904 10.932791 BFGS: 65 13:14:01 -537.241738 10.628076 BFGS: 66 13:14:01 -536.386860 10.541733 BFGS: 67 13:14:02 -535.529420 10.455839 BFGS: 68 13:14:02 -534.668578 10.370654 BFGS: 69 13:14:02 -533.805555 10.286039 BFGS: 70 13:14:03 -532.940654 10.201945 BFGS: 71 13:14:03 -532.073893 10.118541 BFGS: 72 13:14:03 -531.205949 10.035655 BFGS: 73 13:14:04 -530.336631 9.953453 BFGS: 74 13:14:04 -529.466683 9.871669 BFGS: 75 13:14:04 -528.595583 9.790675 BFGS: 76 13:14:04 -527.723897 9.710276 BFGS: 77 13:14:04 -526.851781 9.630457 BFGS: 78 13:14:05 -525.979335 9.551245 BFGS: 79 13:14:05 -525.106722 9.472620 BFGS: 80 13:14:05 -524.234060 9.394579 BFGS: 81 13:14:05 -523.361413 9.317122 BFGS: 82 13:14:05 -522.488867 9.240244 BFGS: 83 13:14:06 -521.616480 9.163945 BFGS: 84 13:14:06 -520.744573 9.088211 BFGS: 85 13:14:06 -519.874440 9.013191 BFGS: 86 13:14:06 -519.007216 8.938930 BFGS: 87 13:14:06 -518.142828 8.865421 BFGS: 88 13:14:06 -517.281395 8.792653 BFGS: 89 13:14:06 -516.422729 8.720619 BFGS: 90 13:14:06 -515.566887 8.649308 BFGS: 91 13:14:06 -514.714140 8.578610 BFGS: 92 13:14:06 -513.864123 8.508717 BFGS: 93 13:14:06 -513.016967 8.439521 BFGS: 94 13:14:06 -512.172715 8.371010 BFGS: 95 13:14:06 -511.331465 8.303174 BFGS: 96 13:14:07 -510.493089 8.236005 BFGS: 97 13:14:07 -509.657636 8.169496 BFGS: 98 13:14:07 -508.825205 8.103634 BFGS: 99 13:14:07 -507.995654 8.038417 BFGS: 100 13:14:07 -507.169069 7.973833 BFGS: 101 13:14:07 -506.345484 7.909873 BFGS: 102 13:14:07 -505.524775 7.846533 BFGS: 103 13:14:08 -504.706808 7.505483 BFGS: 104 13:14:08 -503.912282 7.444974 BFGS: 105 13:14:08 -503.118998 7.385027 BFGS: 106 13:14:08 -502.327176 7.325634 BFGS: 107 13:14:09 -501.536840 7.266798 BFGS: 108 13:14:09 -500.748319 7.208511 BFGS: 109 13:14:09 -499.961655 7.150724 BFGS: 110 13:14:09 -499.176814 7.093528 BFGS: 111 13:14:09 -498.394580 7.036659 BFGS: 112 13:14:09 -497.613832 6.980537 BFGS: 113 13:14:09 -496.835361 6.924936 BFGS: 114 13:14:09 -496.059144 6.869858 BFGS: 115 13:14:09 -495.285150 6.815294 BFGS: 116 13:14:10 -494.513571 6.761238 BFGS: 117 13:14:10 -493.744388 6.707687 BFGS: 118 13:14:10 -492.977564 6.654636 BFGS: 119 13:14:10 -492.213212 6.602080 BFGS: 120 13:14:10 -491.451334 6.550010 BFGS: 121 13:14:10 -490.691945 6.498423 BFGS: 122 13:14:10 -489.935088 6.447314 BFGS: 123 13:14:10 -489.180806 6.396674 BFGS: 124 13:14:11 -488.429531 6.346384 BFGS: 125 13:14:11 -487.680448 6.296662 BFGS: 126 13:14:11 -486.933850 6.247411 BFGS: 127 13:14:11 -486.189722 6.198615 BFGS: 128 13:14:11 -485.448228 6.150264 BFGS: 129 13:14:11 -484.709899 6.102160 BFGS: 130 13:14:11 -483.973548 6.054693 BFGS: 131 13:14:11 -483.239820 6.007655 BFGS: 132 13:14:11 -482.508915 5.961014 BFGS: 133 13:14:11 -481.780343 5.914828 BFGS: 134 13:14:11 -481.054355 5.869057 BFGS: 135 13:14:11 -480.330988 5.823699 BFGS: 136 13:14:11 -479.610184 5.778749 BFGS: 137 13:14:12 -478.891881 5.734205 BFGS: 138 13:14:12 -478.176168 5.690060 BFGS: 139 13:14:12 -477.463073 5.646309 BFGS: 140 13:14:12 -476.752535 5.602947 BFGS: 141 13:14:13 -476.044520 5.559972 BFGS: 142 13:14:13 -475.339253 5.517280 BFGS: 143 13:14:13 -474.636322 5.475067 BFGS: 144 13:14:13 -473.935900 5.433229 BFGS: 145 13:14:13 -473.237968 5.391763 BFGS: 146 13:14:14 -472.542536 5.350662 BFGS: 147 13:14:14 -471.849614 5.309922 BFGS: 148 13:14:14 -471.159464 5.269524 BFGS: 149 13:14:14 -470.471785 5.229469 BFGS: 150 13:14:14 -469.786301 5.189794 BFGS: 151 13:14:14 -469.103253 5.150469 BFGS: 152 13:14:14 -468.422681 5.111485 BFGS: 153 13:14:14 -467.744563 5.072839 BFGS: 154 13:14:15 -467.068849 5.034530 BFGS: 155 13:14:15 -466.395565 4.996553 BFGS: 156 13:14:15 -465.724705 4.958905 BFGS: 157 13:14:15 -465.056536 4.921473 BFGS: 158 13:14:15 -464.390431 4.884476 BFGS: 159 13:14:15 -463.726735 4.847797 BFGS: 160 13:14:15 -463.065433 4.811432 BFGS: 161 13:14:15 -462.406475 4.775380 BFGS: 162 13:14:15 -461.749814 4.739638 BFGS: 163 13:14:15 -461.095546 4.704200 BFGS: 164 13:14:15 -460.443646 4.669063 BFGS: 165 13:14:15 -459.794339 4.634135 BFGS: 166 13:14:15 -459.146979 4.599599 BFGS: 167 13:14:16 -458.501972 4.565354 BFGS: 168 13:14:16 -457.859286 4.531398 BFGS: 169 13:14:16 -457.218833 4.497732 BFGS: 170 13:14:16 -456.580637 4.464350 BFGS: 171 13:14:16 -455.944727 4.431248 BFGS: 172 13:14:16 -455.311049 4.398425 BFGS: 173 13:14:16 -454.679594 4.365879 BFGS: 174 13:14:17 -454.050410 4.333604 BFGS: 175 13:14:17 -453.423459 4.301599 BFGS: 176 13:14:17 -452.798650 4.269863 BFGS: 177 13:14:17 -452.176091 4.238391 BFGS: 178 13:14:17 -451.555760 4.207180 BFGS: 179 13:14:17 -450.937569 4.176230 BFGS: 180 13:14:17 -450.321573 4.145536 BFGS: 181 13:14:17 -449.707751 4.115095 BFGS: 182 13:14:18 -449.096038 4.084908 BFGS: 183 13:14:18 -448.486835 4.054873 BFGS: 184 13:14:18 -447.879422 4.025184 BFGS: 185 13:14:18 -447.274130 3.995740 BFGS: 186 13:14:18 -446.670922 3.966538 BFGS: 187 13:14:18 -446.069842 3.937576 BFGS: 188 13:14:18 -445.470854 3.908850 BFGS: 189 13:14:18 -444.873944 3.880361 BFGS: 190 13:14:19 -444.279157 3.852102 BFGS: 191 13:14:19 -443.686442 3.824074 BFGS: 192 13:14:19 -443.095752 3.796275 BFGS: 193 13:14:19 -442.507150 3.768700 BFGS: 194 13:14:19 -441.920561 3.741350 BFGS: 195 13:14:19 -441.335962 3.714224 BFGS: 196 13:14:19 -440.753275 3.534184 BFGS: 197 13:14:19 -440.180159 3.508679 BFGS: 198 13:14:19 -439.608747 3.483362 BFGS: 199 13:14:19 -439.039128 3.458230 BFGS: 200 13:14:19 -438.471850 3.433103 BFGS: 201 13:14:19 -437.905887 3.408350 BFGS: 202 13:14:19 -437.341886 3.383764 BFGS: 203 13:14:19 -436.779377 3.359384 BFGS: 204 13:14:19 -436.218628 3.335190 BFGS: 205 13:14:19 -435.659364 3.105199 BFGS: 206 13:14:19 -435.112520 3.082358 BFGS: 207 13:14:19 -434.567155 3.059661 BFGS: 208 13:14:19 -434.023236 3.037114 BFGS: 209 13:14:19 -433.481057 3.014681 BFGS: 210 13:14:20 -432.940785 2.992348 BFGS: 211 13:14:20 -432.401632 2.970252 BFGS: 212 13:14:20 -431.864090 2.948308 BFGS: 213 13:14:20 -431.328181 2.926517 BFGS: 214 13:14:20 -430.793959 2.904878 BFGS: 215 13:14:20 -430.261408 2.883392 BFGS: 216 13:14:20 -429.730477 2.862062 BFGS: 217 13:14:20 -429.201237 2.840884 BFGS: 218 13:14:21 -428.673727 2.819859 BFGS: 219 13:14:21 -428.147931 2.798987 BFGS: 220 13:14:21 -427.623780 2.778270 BFGS: 221 13:14:21 -427.101376 2.757703 BFGS: 222 13:14:21 -426.580678 2.737289 BFGS: 223 13:14:21 -426.061676 2.717026 BFGS: 224 13:14:21 -425.544400 2.696913 BFGS: 225 13:14:21 -425.029055 2.796224 BFGS: 226 13:14:21 -424.513219 2.657255 BFGS: 227 13:14:22 -424.004822 2.638035 BFGS: 228 13:14:22 -423.497933 2.618929 BFGS: 229 13:14:22 -422.992589 2.599941 BFGS: 230 13:14:22 -422.488748 2.581072 BFGS: 231 13:14:22 -421.986513 2.562323 BFGS: 232 13:14:22 -421.486090 2.543630 BFGS: 233 13:14:22 -420.986943 2.525127 BFGS: 234 13:14:22 -420.489632 2.625036 BFGS: 235 13:14:22 -419.991343 2.488598 BFGS: 236 13:14:23 -419.500308 2.470881 BFGS: 237 13:14:23 -419.010911 2.453172 BFGS: 238 13:14:23 -418.522715 2.435652 BFGS: 239 13:14:23 -418.036155 2.418208 BFGS: 240 13:14:23 -417.550916 2.400890 BFGS: 241 13:14:23 -417.067201 2.383674 BFGS: 242 13:14:23 -416.584973 2.366562 BFGS: 243 13:14:23 -416.104278 2.349557 BFGS: 244 13:14:23 -415.625099 2.332657 BFGS: 245 13:14:23 -415.147464 2.315865 BFGS: 246 13:14:23 -414.671392 2.299180 BFGS: 247 13:14:23 -414.196839 2.282604 BFGS: 248 13:14:24 -413.723847 2.266136 BFGS: 249 13:14:24 -413.252416 2.249777 BFGS: 250 13:14:24 -412.782515 2.233528 BFGS: 251 13:14:24 -412.314122 2.217389 BFGS: 252 13:14:24 -411.847377 2.201357 BFGS: 253 13:14:24 -411.382181 2.185434 BFGS: 254 13:14:24 -410.918475 2.169623 BFGS: 255 13:14:24 -410.456355 2.153919 BFGS: 256 13:14:24 -409.995787 2.138323 BFGS: 257 13:14:24 -409.536785 2.122836 BFGS: 258 13:14:24 -409.079374 2.107456 BFGS: 259 13:14:24 -408.623514 2.092183 BFGS: 260 13:14:24 -408.169257 2.076987 BFGS: 261 13:14:24 -407.716425 2.061931 BFGS: 262 13:14:24 -407.265164 2.046981 BFGS: 263 13:14:24 -406.815428 2.032137 BFGS: 264 13:14:24 -406.367249 2.017399 BFGS: 265 13:14:24 -405.920687 2.002740 BFGS: 266 13:14:24 -405.475503 1.988213 BFGS: 267 13:14:24 -405.031879 1.973789 BFGS: 268 13:14:24 -404.589790 1.959469 BFGS: 269 13:14:24 -404.149609 2.135099 BFGS: 270 13:14:24 -403.705896 1.931314 BFGS: 271 13:14:24 -403.273265 1.917912 BFGS: 272 13:14:24 -402.842008 1.904574 BFGS: 273 13:14:24 -402.412370 2.006840 BFGS: 274 13:14:24 -401.981306 1.878088 BFGS: 275 13:14:24 -401.556902 1.865286 BFGS: 276 13:14:24 -401.133841 1.852535 BFGS: 277 13:14:24 -400.712124 1.839838 BFGS: 278 13:14:24 -400.291754 1.827197 BFGS: 279 13:14:24 -399.872691 1.814615 BFGS: 280 13:14:24 -399.455032 1.802093 BFGS: 281 13:14:25 -399.038747 1.789632 BFGS: 282 13:14:25 -398.623839 1.777235 BFGS: 283 13:14:25 -398.210317 1.764902 BFGS: 284 13:14:25 -397.798192 1.752635 BFGS: 285 13:14:25 -397.387428 1.740435 BFGS: 286 13:14:25 -396.978045 1.728303 BFGS: 287 13:14:25 -396.570033 1.716239 BFGS: 288 13:14:25 -396.163438 1.704244 BFGS: 289 13:14:25 -395.758229 1.692319 BFGS: 290 13:14:25 -395.354423 1.680463 BFGS: 291 13:14:25 -394.952000 1.668678 BFGS: 292 13:14:25 -394.551188 1.772103 BFGS: 293 13:14:25 -394.148228 1.645273 BFGS: 294 13:14:25 -393.752665 1.633975 BFGS: 295 13:14:25 -393.358825 1.737823 BFGS: 296 13:14:25 -392.962141 1.611594 BFGS: 297 13:14:25 -392.573307 1.600722 BFGS: 298 13:14:26 -392.185809 1.589898 BFGS: 299 13:14:26 -391.799584 1.579123 BFGS: 300 13:14:26 -391.414708 1.568398 BFGS: 301 13:14:26 -391.031150 1.557725 BFGS: 302 13:14:26 -390.648927 1.547104 BFGS: 303 13:14:26 -390.268358 1.651725 BFGS: 304 13:14:26 -389.884807 1.526053 BFGS: 305 13:14:26 -389.509618 1.631037 BFGS: 306 13:14:26 -389.131273 1.505642 BFGS: 307 13:14:26 -388.760971 1.495702 BFGS: 308 13:14:26 -388.391949 1.485801 BFGS: 309 13:14:26 -388.024573 1.475847 BFGS: 310 13:14:26 -387.658133 1.466029 BFGS: 311 13:14:26 -387.292999 1.456254 BFGS: 312 13:14:26 -386.929160 1.446523 BFGS: 313 13:14:26 -386.566625 1.436837 BFGS: 314 13:14:26 -386.205726 1.427095 BFGS: 315 13:14:26 -385.845758 1.417505 BFGS: 316 13:14:26 -385.487047 1.407965 BFGS: 317 13:14:26 -385.129647 1.398473 BFGS: 318 13:14:26 -384.773534 1.389030 BFGS: 319 13:14:26 -384.418723 1.379636 BFGS: 320 13:14:26 -384.065197 1.370294 BFGS: 321 13:14:26 -383.712968 1.361002 BFGS: 322 13:14:26 -383.362011 1.351762 BFGS: 323 13:14:26 -383.012317 1.342574 BFGS: 324 13:14:26 -382.663906 1.333438 BFGS: 325 13:14:27 -382.316770 1.324355 BFGS: 326 13:14:27 -381.970908 1.315324 BFGS: 327 13:14:27 -381.626343 1.306346 BFGS: 328 13:14:27 -381.283045 1.297421 BFGS: 329 13:14:27 -380.941016 1.288549 BFGS: 330 13:14:27 -380.600237 1.279731 BFGS: 331 13:14:27 -380.260707 1.270967 BFGS: 332 13:14:27 -379.922423 1.262257 BFGS: 333 13:14:27 -379.585420 1.253599 BFGS: 334 13:14:27 -379.249682 1.244995 BFGS: 335 13:14:27 -378.915195 1.236445 BFGS: 336 13:14:27 -378.581952 1.227948 BFGS: 337 13:14:27 -378.249944 1.219506 BFGS: 338 13:14:27 -377.919168 1.211117 BFGS: 339 13:14:27 -377.589640 1.202782 BFGS: 340 13:14:27 -377.261377 1.194499 BFGS: 341 13:14:27 -376.934327 1.186271 BFGS: 342 13:14:27 -376.608527 1.178094 BFGS: 343 13:14:27 -376.283952 1.169972 BFGS: 344 13:14:27 -375.960575 1.161903 BFGS: 345 13:14:27 -375.638430 1.153887 BFGS: 346 13:14:27 -375.317524 1.145923 BFGS: 347 13:14:28 -374.997834 1.138012 BFGS: 348 13:14:28 -374.679376 1.130152 BFGS: 349 13:14:28 -374.362134 1.122345 BFGS: 350 13:14:28 -374.046074 1.114591 BFGS: 351 13:14:28 -373.731224 1.106889 BFGS: 352 13:14:28 -373.417583 1.099238 BFGS: 353 13:14:28 -373.106050 1.091383 BFGS: 354 13:14:28 -372.794821 1.083842 BFGS: 355 13:14:28 -372.484792 1.076350 BFGS: 356 13:14:28 -372.175943 1.068910 BFGS: 357 13:14:28 -371.868263 1.061522 BFGS: 358 13:14:28 -371.561789 1.054183 BFGS: 359 13:14:28 -371.256540 1.046893 BFGS: 360 13:14:28 -370.952476 1.039653 BFGS: 361 13:14:28 -370.649585 1.032463 BFGS: 362 13:14:28 -370.347879 1.025323 BFGS: 363 13:14:28 -370.047330 1.018232 BFGS: 364 13:14:28 -369.747981 1.011190 BFGS: 365 13:14:28 -369.449793 1.004197 BFGS: 366 13:14:28 -369.152785 0.997253 BFGS: 367 13:14:28 -368.856976 0.990355 BFGS: 368 13:14:28 -368.562348 0.983505 BFGS: 369 13:14:28 -368.268877 0.976704 BFGS: 370 13:14:28 -367.976539 0.969951 BFGS: 371 13:14:28 -367.685395 0.963244 BFGS: 372 13:14:28 -367.395405 0.956584 BFGS: 373 13:14:29 -367.106576 0.949971 BFGS: 374 13:14:29 -366.818897 0.943405 BFGS: 375 13:14:29 -366.532390 0.936885 BFGS: 376 13:14:29 -366.247020 0.930411 BFGS: 377 13:14:29 -365.962796 0.923983 BFGS: 378 13:14:29 -365.679736 0.917600 BFGS: 379 13:14:29 -365.397825 0.911263 BFGS: 380 13:14:29 -365.117094 0.904969 BFGS: 381 13:14:29 -364.837495 0.898720 BFGS: 382 13:14:29 -364.558990 0.892518 BFGS: 383 13:14:29 -364.281640 0.886359 BFGS: 384 13:14:30 -364.005436 0.880244 BFGS: 385 13:14:30 -363.730367 0.874172 BFGS: 386 13:14:30 -363.456441 0.868144 BFGS: 387 13:14:30 -363.183673 0.862159 BFGS: 388 13:14:30 -362.912043 0.856216 BFGS: 389 13:14:30 -362.641508 0.850317 BFGS: 390 13:14:30 -362.372084 0.844461 BFGS: 391 13:14:30 -362.103808 0.838647 BFGS: 392 13:14:30 -361.836646 0.832874 BFGS: 393 13:14:30 -361.570619 0.827144 BFGS: 394 13:14:30 -361.305717 0.821454 BFGS: 395 13:14:30 -361.041956 0.815806 BFGS: 396 13:14:30 -360.779273 0.810199 BFGS: 397 13:14:30 -360.517723 0.804633 BFGS: 398 13:14:31 -360.257284 0.799107 BFGS: 399 13:14:31 -359.997949 0.793622 BFGS: 400 13:14:31 -359.739734 0.788177 BFGS: 401 13:14:31 -359.482641 0.782771 BFGS: 402 13:14:31 -359.226667 0.777404 BFGS: 403 13:14:31 -358.971757 0.772078 BFGS: 404 13:14:31 -358.717979 0.766791 BFGS: 405 13:14:31 -358.465300 0.761542 BFGS: 406 13:14:32 -358.213714 0.756332 BFGS: 407 13:14:32 -357.963226 0.751160 BFGS: 408 13:14:32 -357.713849 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0.000000 BFGS: 9866 13:19:10 -382.185033 0.000000 BFGS: 9867 13:19:10 -382.185033 0.000000 BFGS: 9868 13:19:10 -382.185033 0.000000 BFGS: 9869 13:19:10 -382.185033 0.000000 BFGS: 9870 13:19:10 -382.185033 0.000000 BFGS: 9871 13:19:10 -382.185032 0.000000 BFGS: 9872 13:19:10 -382.185033 0.000000 BFGS: 9873 13:19:10 -382.185033 0.000000 BFGS: 9874 13:19:10 -382.185033 0.000000 BFGS: 9875 13:19:10 -382.185033 0.000000 BFGS: 9876 13:19:10 -382.185033 0.000000 BFGS: 9877 13:19:10 -382.185033 0.000000 BFGS: 9878 13:19:10 -382.185032 0.000000 BFGS: 9879 13:19:10 -382.185032 0.000000 BFGS: 9880 13:19:10 -382.185033 0.000000 BFGS: 9881 13:19:10 -382.185033 0.000000 BFGS: 9882 13:19:10 -382.185033 0.000000 BFGS: 9883 13:19:10 -382.185033 0.000000 BFGS: 9884 13:19:10 -382.185033 0.000000 BFGS: 9885 13:19:10 -382.185032 0.000000 BFGS: 9886 13:19:10 -382.185033 0.000000 BFGS: 9887 13:19:10 -382.185033 0.000000 BFGS: 9888 13:19:10 -382.185033 0.000000 BFGS: 9889 13:19:10 -382.185033 0.000000 BFGS: 9890 13:19:10 -382.185032 0.000000 BFGS: 9891 13:19:10 -382.185033 0.000000 BFGS: 9892 13:19:10 -382.185033 0.000000 BFGS: 9893 13:19:10 -382.185033 0.000000 BFGS: 9894 13:19:10 -382.185033 0.000000 BFGS: 9895 13:19:10 -382.185033 0.000000 BFGS: 9896 13:19:10 -382.185033 0.000000 BFGS: 9897 13:19:10 -382.185033 0.000000 BFGS: 9898 13:19:10 -382.185032 0.000000 BFGS: 9899 13:19:10 -382.185033 0.000000 BFGS: 9900 13:19:10 -382.185033 0.000000 BFGS: 9901 13:19:10 -382.185033 0.000000 BFGS: 9902 13:19:11 -382.185032 0.000000 BFGS: 9903 13:19:11 -382.185033 0.000000 BFGS: 9904 13:19:11 -382.185033 0.000000 BFGS: 9905 13:19:11 -382.185033 0.000000 BFGS: 9906 13:19:11 -382.185033 0.000000 BFGS: 9907 13:19:11 -382.185033 0.000000 BFGS: 9908 13:19:11 -382.185033 0.000000 BFGS: 9909 13:19:11 -382.185032 0.000000 BFGS: 9910 13:19:11 -382.185033 0.000000 BFGS: 9911 13:19:11 -382.185033 0.000000 BFGS: 9912 13:19:11 -382.185033 0.000000 BFGS: 9913 13:19:11 -382.185033 0.000000 BFGS: 9914 13:19:11 -382.185032 0.000000 BFGS: 9915 13:19:11 -382.185033 0.000000 BFGS: 9916 13:19:11 -382.185033 0.000000 BFGS: 9917 13:19:11 -382.185033 0.000000 BFGS: 9918 13:19:11 -382.185033 0.000000 BFGS: 9919 13:19:11 -382.185032 0.000000 BFGS: 9920 13:19:11 -382.185033 0.000000 BFGS: 9921 13:19:11 -382.185033 0.000000 BFGS: 9922 13:19:11 -382.185033 0.000000 BFGS: 9923 13:19:11 -382.185033 0.000000 BFGS: 9924 13:19:11 -382.185033 0.000000 BFGS: 9925 13:19:11 -382.185033 0.000000 BFGS: 9926 13:19:11 -382.185033 0.000000 BFGS: 9927 13:19:11 -382.185033 0.000000 BFGS: 9928 13:19:11 -382.185032 0.000000 BFGS: 9929 13:19:11 -382.185033 0.000000 BFGS: 9930 13:19:11 -382.185033 0.000000 BFGS: 9931 13:19:11 -382.185033 0.000000 BFGS: 9932 13:19:11 -382.185033 0.000000 BFGS: 9933 13:19:11 -382.185033 0.000000 BFGS: 9934 13:19:11 -382.185033 0.000000 BFGS: 9935 13:19:11 -382.185033 0.000000 BFGS: 9936 13:19:11 -382.185033 0.000000 BFGS: 9937 13:19:11 -382.185033 0.000000 BFGS: 9938 13:19:11 -382.185032 0.000000 BFGS: 9939 13:19:11 -382.185033 0.000000 BFGS: 9940 13:19:11 -382.185033 0.000000 BFGS: 9941 13:19:11 -382.185033 0.000000 BFGS: 9942 13:19:11 -382.185033 0.000000 BFGS: 9943 13:19:11 -382.185033 0.000000 BFGS: 9944 13:19:11 -382.185033 0.000000 BFGS: 9945 13:19:11 -382.185033 0.000000 BFGS: 9946 13:19:11 -382.185032 0.000000 BFGS: 9947 13:19:11 -382.185033 0.000000 BFGS: 9948 13:19:11 -382.185033 0.000000 BFGS: 9949 13:19:11 -382.185033 0.000000 BFGS: 9950 13:19:11 -382.185033 0.000000 BFGS: 9951 13:19:11 -382.185033 0.000000 BFGS: 9952 13:19:11 -382.185033 0.000000 BFGS: 9953 13:19:11 -382.185033 0.000000 BFGS: 9954 13:19:11 -382.185033 0.000000 BFGS: 9955 13:19:11 -382.185033 0.000000 BFGS: 9956 13:19:11 -382.185033 0.000000 BFGS: 9957 13:19:11 -382.185032 0.000000 BFGS: 9958 13:19:11 -382.185033 0.000000 BFGS: 9959 13:19:11 -382.185033 0.000000 BFGS: 9960 13:19:11 -382.185033 0.000000 BFGS: 9961 13:19:11 -382.185033 0.000000 BFGS: 9962 13:19:11 -382.185033 0.000000 BFGS: 9963 13:19:11 -382.185033 0.000000 BFGS: 9964 13:19:11 -382.185033 0.000000 BFGS: 9965 13:19:11 -382.185032 0.000000 BFGS: 9966 13:19:11 -382.185033 0.000000 BFGS: 9967 13:19:11 -382.185033 0.000000 BFGS: 9968 13:19:11 -382.185033 0.000000 BFGS: 9969 13:19:11 -382.185032 0.000000 BFGS: 9970 13:19:11 -382.185033 0.000000 BFGS: 9971 13:19:11 -382.185033 0.000000 BFGS: 9972 13:19:11 -382.185033 0.000000 BFGS: 9973 13:19:12 -382.185033 0.000000 BFGS: 9974 13:19:12 -382.185033 0.000000 BFGS: 9975 13:19:12 -382.185033 0.000000 BFGS: 9976 13:19:12 -382.185032 0.000000 BFGS: 9977 13:19:12 -382.185033 0.000000 BFGS: 9978 13:19:12 -382.185033 0.000000 BFGS: 9979 13:19:12 -382.185033 0.000000 BFGS: 9980 13:19:12 -382.185033 0.000000 BFGS: 9981 13:19:12 -382.185032 0.000000 BFGS: 9982 13:19:12 -382.185033 0.000000 BFGS: 9983 13:19:12 -382.185033 0.000000 BFGS: 9984 13:19:12 -382.185033 0.000000 BFGS: 9985 13:19:12 -382.185033 0.000000 BFGS: 9986 13:19:12 -382.185032 0.000000 BFGS: 9987 13:19:12 -382.185033 0.000000 BFGS: 9988 13:19:12 -382.185033 0.000000 BFGS: 9989 13:19:12 -382.185033 0.000000 BFGS: 9990 13:19:12 -382.185033 0.000000 BFGS: 9991 13:19:12 -382.185033 0.000000 BFGS: 9992 13:19:12 -382.185033 0.000000 BFGS: 9993 13:19:12 -382.185033 0.000000 BFGS: 9994 13:19:12 -382.185032 0.000000 BFGS: 9995 13:19:12 -382.185033 0.000000 BFGS: 9996 13:19:12 -382.185033 0.000000 BFGS: 9997 13:19:12 -382.185033 0.000000 BFGS: 9998 13:19:12 -382.185033 0.000000 BFGS: 9999 13:19:12 -382.185033 0.000000 BFGS: 10000 13:19:12 -382.185032 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.603634375505041e-08 eV/Angstrom Maximum stress component: 3.314940290787606e-10 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 = [[2.05541530e-31 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] [2.31066368e-31 7.50000000e-01 1.25000000e-01] [1.77523655e-31 7.37169927e-01 4.34637751e-01] [5.00000000e-01 7.62830073e-01 9.34637751e-01] [2.62830073e-01 5.00000000e-01 6.84637751e-01] [2.37169927e-01 3.83150790e-18 1.84637751e-01] [5.00000000e-01 7.37169927e-01 3.15362249e-01] [4.04402597e-32 7.62830073e-01 8.15362249e-01] [2.37169927e-01 5.00000000e-01 6.53622490e-02] [2.62830073e-01 1.10858979e-16 5.65362249e-01] [7.37169927e-01 1.10858979e-16 5.65362249e-01] [7.62830073e-01 5.00000000e-01 6.53622490e-02] [7.62830073e-01 3.83150790e-18 1.84637751e-01] [7.37169927e-01 5.00000000e-01 6.84637751e-01] [5.00000000e-01 2.37169927e-01 9.34637751e-01] [6.71474084e-32 2.62830073e-01 4.34637751e-01] [0.00000000e+00 2.37169927e-01 8.15362249e-01] [5.00000000e-01 2.62830073e-01 3.15362249e-01]] cellpar = Cell([[14.939910013727268, -9.86503050960916e-36, -3.483315694730302e-35], [1.9803972238905977e-35, 14.939910013727268, -1.5436445384992333e-16], [3.429666718003685e-35, -5.263826422313645e-15, 17.122734651358094]]) forces = [[-1.56526317e-30 -3.68297217e-31 4.22107999e-31] [-3.03845204e-30 4.86612525e-47 -1.58290499e-31] [ 4.60371521e-31 1.10489165e-30 4.22107999e-31] [ 5.06408673e-31 1.28904026e-30 2.77008374e-31] [-4.60371521e-31 1.84148608e-30 3.69344499e-31] [ 3.68297217e-31 4.05126938e-30 4.22107999e-31] [-8.28668738e-31 -3.68297217e-31 6.33161998e-31] [-1.28904026e-30 8.51171223e-67 3.00546266e-66] [-1.74941178e-30 6.78934813e-09 1.60363438e-08] [ 4.48862233e-31 -6.78934813e-09 1.60363438e-08] [-6.78934813e-09 -4.92984876e-24 1.60363438e-08] [ 6.78934813e-09 -4.92985060e-24 1.60363438e-08] [-6.44520129e-31 6.78934813e-09 -1.60363438e-08] [-6.76746136e-30 -6.78934813e-09 -1.60363438e-08] [ 6.78934813e-09 4.92985465e-24 -1.60363438e-08] [-6.78934813e-09 4.92984323e-24 -1.60363438e-08] [ 6.78934813e-09 4.92984876e-24 -1.60363438e-08] [-6.78934813e-09 4.92985318e-24 -1.60363438e-08] [-6.78934813e-09 -4.92985539e-24 1.60363438e-08] [ 6.78934813e-09 -4.92985170e-24 1.60363438e-08] [-4.08004260e-30 6.78934813e-09 1.60363438e-08] [-3.68297217e-31 -6.78934813e-09 1.60363438e-08] [-1.42715172e-30 6.78934813e-09 -1.60363438e-08] [-5.89275547e-30 -6.78934813e-09 -1.60363438e-08]] stress = [ 5.53404011e-11 5.53404011e-11 -3.31494029e-10 5.33791314e-26 -9.83023600e-46 9.48068330e-62] energy per atom = -15.924376353072693 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0