element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 16:26:12 -625.894107 38.583425 BFGS: 1 16:26:12 -624.922443 37.970090 BFGS: 2 16:26:13 -623.624214 37.409695 BFGS: 3 16:26:13 -622.217037 36.881686 BFGS: 4 16:26:13 -620.770879 36.373085 BFGS: 5 16:26:14 -619.315483 36.054847 BFGS: 6 16:26:14 -617.829357 35.397496 BFGS: 7 16:26:14 -616.398242 34.920088 BFGS: 8 16:26:14 -614.973300 34.451897 BFGS: 9 16:26:14 -613.557010 33.991729 BFGS: 10 16:26:14 -612.150206 32.757326 BFGS: 11 16:26:15 -610.901969 32.299271 BFGS: 12 16:26:15 -609.618460 32.116016 BFGS: 13 16:26:15 -608.295499 31.438514 BFGS: 14 16:26:15 -607.041343 31.026321 BFGS: 15 16:26:15 -605.801421 30.628455 BFGS: 16 16:26:15 -604.583227 30.243517 BFGS: 17 16:26:15 -603.391864 29.870299 BFGS: 18 16:26:15 -602.231470 29.507666 BFGS: 19 16:26:15 -601.105412 29.154509 BFGS: 20 16:26:15 -600.016972 28.809573 BFGS: 21 16:26:15 -598.969066 28.471563 BFGS: 22 16:26:15 -597.963555 28.139206 BFGS: 23 16:26:15 -597.001602 27.811253 BFGS: 24 16:26:15 -596.083193 27.486595 BFGS: 25 16:26:15 -595.207064 26.444267 BFGS: 26 16:26:15 -594.488205 26.115467 BFGS: 27 16:26:16 -593.777279 25.792203 BFGS: 28 16:26:16 -593.084593 25.471805 BFGS: 29 16:26:16 -592.411871 25.501084 BFGS: 30 16:26:17 -591.689975 24.838076 BFGS: 31 16:26:17 -591.042084 24.516014 BFGS: 32 16:26:17 -590.395795 24.231515 BFGS: 33 16:26:17 -589.751976 23.976185 BFGS: 34 16:26:17 -589.109431 23.726311 BFGS: 35 16:26:17 -588.466052 23.481361 BFGS: 36 16:26:18 -587.819684 23.240639 BFGS: 37 16:26:18 -587.173996 23.006030 BFGS: 38 16:26:18 -586.531277 22.778058 BFGS: 39 16:26:18 -585.889612 22.555763 BFGS: 40 16:26:18 -585.247731 22.338098 BFGS: 41 16:26:18 -584.604629 22.124126 BFGS: 42 16:26:18 -583.959646 21.913130 BFGS: 43 16:26:18 -583.312479 21.704304 BFGS: 44 16:26:18 -582.662787 21.497048 BFGS: 45 16:26:18 -582.010615 21.290710 BFGS: 46 16:26:18 -581.355411 21.085001 BFGS: 47 16:26:18 -580.696981 20.879388 BFGS: 48 16:26:18 -580.034648 20.673729 BFGS: 49 16:26:18 -579.367682 20.467685 BFGS: 50 16:26:18 -578.695525 20.851980 BFGS: 51 16:26:18 -577.941407 20.631158 BFGS: 52 16:26:18 -577.191511 20.411253 BFGS: 53 16:26:19 -576.440224 20.191779 BFGS: 54 16:26:19 -575.684812 20.139492 BFGS: 55 16:26:19 -574.915472 19.756367 BFGS: 56 16:26:19 -574.168954 19.545010 BFGS: 57 16:26:19 -573.421046 19.337267 BFGS: 58 16:26:19 -572.670829 19.133721 BFGS: 59 16:26:19 -571.918215 18.934372 BFGS: 60 16:26:19 -571.163183 18.739357 BFGS: 61 16:26:19 -570.405617 18.548760 BFGS: 62 16:26:19 -569.645557 18.362546 BFGS: 63 16:26:19 -568.883123 18.180900 BFGS: 64 16:26:19 -568.118765 18.008355 BFGS: 65 16:26:19 -567.352738 17.888571 BFGS: 66 16:26:19 -566.585631 17.770276 BFGS: 67 16:26:19 -565.817953 17.653279 BFGS: 68 16:26:19 -565.050233 17.537448 BFGS: 69 16:26:19 -564.283163 17.422623 BFGS: 70 16:26:19 -563.517330 17.308689 BFGS: 71 16:26:19 -562.753200 17.195550 BFGS: 72 16:26:19 -561.991526 17.083112 BFGS: 73 16:26:19 -561.232388 16.639404 BFGS: 74 16:26:19 -560.509160 16.525875 BFGS: 75 16:26:19 -559.783227 16.412467 BFGS: 76 16:26:19 -559.056898 15.378599 BFGS: 77 16:26:19 -558.422481 15.277975 BFGS: 78 16:26:19 -557.771990 15.176084 BFGS: 79 16:26:19 -557.112547 15.073366 BFGS: 80 16:26:19 -556.448584 14.970094 BFGS: 81 16:26:20 -555.783085 14.866420 BFGS: 82 16:26:20 -555.117956 14.762424 BFGS: 83 16:26:20 -554.454580 14.658138 BFGS: 84 16:26:20 -553.793456 14.553575 BFGS: 85 16:26:20 -553.135253 14.448685 BFGS: 86 16:26:20 -552.479934 14.343521 BFGS: 87 16:26:20 -551.827547 14.238025 BFGS: 88 16:26:20 -551.177852 14.132155 BFGS: 89 16:26:21 -550.530499 14.025931 BFGS: 90 16:26:21 -549.885144 14.296545 BFGS: 91 16:26:21 -549.184265 13.809505 BFGS: 92 16:26:21 -548.522286 13.700877 BFGS: 93 16:26:21 -547.857417 13.591643 BFGS: 94 16:26:21 -547.189812 13.481928 BFGS: 95 16:26:21 -546.519128 13.371900 BFGS: 96 16:26:22 -545.845073 13.261580 BFGS: 97 16:26:22 -545.167214 13.151024 BFGS: 98 16:26:22 -544.484949 13.040292 BFGS: 99 16:26:22 -543.797716 12.929444 BFGS: 100 16:26:22 -543.104966 12.818540 BFGS: 101 16:26:23 -542.406154 13.039824 BFGS: 102 16:26:23 -541.657528 12.595160 BFGS: 103 16:26:23 -540.935150 12.483847 BFGS: 104 16:26:23 -540.203602 12.372613 BFGS: 105 16:26:23 -539.463418 12.261591 BFGS: 106 16:26:23 -538.714781 12.150888 BFGS: 107 16:26:23 -537.958103 12.040574 BFGS: 108 16:26:24 -537.193617 11.930735 BFGS: 109 16:26:24 -536.421695 11.821362 BFGS: 110 16:26:24 -535.642671 11.712568 BFGS: 111 16:26:24 -534.856780 11.604376 BFGS: 112 16:26:24 -534.064566 11.496814 BFGS: 113 16:26:24 -533.266311 11.389923 BFGS: 114 16:26:25 -532.462478 11.283727 BFGS: 115 16:26:25 -531.653539 11.187204 BFGS: 116 16:26:25 -530.839916 11.103108 BFGS: 117 16:26:25 -530.022055 11.019370 BFGS: 118 16:26:25 -529.200232 10.936051 BFGS: 119 16:26:25 -528.374948 10.853145 BFGS: 120 16:26:25 -527.546606 10.770671 BFGS: 121 16:26:25 -526.715501 10.688626 BFGS: 122 16:26:25 -525.881985 10.607049 BFGS: 123 16:26:25 -525.046258 10.525970 BFGS: 124 16:26:25 -524.208691 10.445350 BFGS: 125 16:26:25 -523.369425 10.365234 BFGS: 126 16:26:25 -522.528763 10.285665 BFGS: 127 16:26:25 -521.686906 10.206604 BFGS: 128 16:26:25 -520.843800 10.128095 BFGS: 129 16:26:25 -519.999759 10.050124 BFGS: 130 16:26:25 -519.154831 9.972693 BFGS: 131 16:26:25 -518.309480 9.895808 BFGS: 132 16:26:25 -517.463259 9.819366 BFGS: 133 16:26:25 -516.616412 9.743531 BFGS: 134 16:26:25 -515.769013 9.891399 BFGS: 135 16:26:25 -514.892095 9.592401 BFGS: 136 16:26:25 -514.035954 9.734486 BFGS: 137 16:26:25 -513.150420 9.441399 BFGS: 138 16:26:25 -512.284824 9.366326 BFGS: 139 16:26:26 -511.417711 9.291821 BFGS: 140 16:26:26 -510.549761 9.217907 BFGS: 141 16:26:26 -509.681396 9.144579 BFGS: 142 16:26:26 -508.812718 9.071820 BFGS: 143 16:26:26 -507.943868 8.999728 BFGS: 144 16:26:26 -507.075383 9.123635 BFGS: 145 16:26:26 -506.182306 8.856246 BFGS: 146 16:26:26 -505.308027 8.785020 BFGS: 147 16:26:26 -504.433143 8.714357 BFGS: 148 16:26:26 -503.557999 8.644275 BFGS: 149 16:26:26 -502.683234 8.574516 BFGS: 150 16:26:26 -501.808406 8.505581 BFGS: 151 16:26:26 -500.933741 8.437293 BFGS: 152 16:26:26 -500.059437 8.369580 BFGS: 153 16:26:26 -499.185545 8.302437 BFGS: 154 16:26:26 -498.312077 8.235857 BFGS: 155 16:26:26 -497.439229 8.169827 BFGS: 156 16:26:26 -496.566840 8.104353 BFGS: 157 16:26:26 -495.695063 8.039360 BFGS: 158 16:26:26 -494.823781 7.974969 BFGS: 159 16:26:26 -493.953184 7.911085 BFGS: 160 16:26:26 -493.083109 7.847758 BFGS: 161 16:26:26 -492.213649 7.784957 BFGS: 162 16:26:26 -491.345062 7.722628 BFGS: 163 16:26:26 -490.476919 7.660856 BFGS: 164 16:26:26 -489.609550 7.599554 BFGS: 165 16:26:26 -488.742837 7.538794 BFGS: 166 16:26:26 -487.876790 7.478530 BFGS: 167 16:26:26 -487.011592 7.418697 BFGS: 168 16:26:26 -486.149142 7.359545 BFGS: 169 16:26:26 -485.290901 7.301089 BFGS: 170 16:26:26 -484.436862 7.243356 BFGS: 171 16:26:26 -483.587001 7.186308 BFGS: 172 16:26:26 -482.741291 7.129939 BFGS: 173 16:26:26 -481.899731 7.074229 BFGS: 174 16:26:26 -481.062412 7.019152 BFGS: 175 16:26:27 -480.229067 6.964732 BFGS: 176 16:26:27 -479.399753 6.910937 BFGS: 177 16:26:27 -478.574636 6.857718 BFGS: 178 16:26:27 -477.753345 6.805139 BFGS: 179 16:26:27 -476.936023 6.753153 BFGS: 180 16:26:27 -476.122624 6.701747 BFGS: 181 16:26:27 -475.313179 6.650908 BFGS: 182 16:26:27 -474.507602 6.600629 BFGS: 183 16:26:27 -473.705905 6.550898 BFGS: 184 16:26:27 -472.908120 6.618064 BFGS: 185 16:26:27 -472.102011 6.452569 BFGS: 186 16:26:27 -471.310259 6.404061 BFGS: 187 16:26:27 -470.521856 6.356069 BFGS: 188 16:26:27 -469.736977 6.308578 BFGS: 189 16:26:27 -468.955687 6.261583 BFGS: 190 16:26:27 -468.178014 6.215073 BFGS: 191 16:26:27 -467.404022 6.169039 BFGS: 192 16:26:27 -466.633751 6.123472 BFGS: 193 16:26:27 -465.867241 6.078365 BFGS: 194 16:26:27 -465.104517 6.033711 BFGS: 195 16:26:27 -464.345562 5.989502 BFGS: 196 16:26:27 -463.590449 5.945731 BFGS: 197 16:26:27 -462.839291 5.902355 BFGS: 198 16:26:27 -462.091943 5.958123 BFGS: 199 16:26:27 -461.338305 5.816569 BFGS: 200 16:26:27 -460.596925 5.774213 BFGS: 201 16:26:27 -459.859101 5.732271 BFGS: 202 16:26:27 -459.125067 5.690728 BFGS: 203 16:26:27 -458.395092 5.649577 BFGS: 204 16:26:27 -457.668976 5.608813 BFGS: 205 16:26:27 -456.946986 5.568426 BFGS: 206 16:26:27 -456.229455 5.528167 BFGS: 207 16:26:27 -455.515030 5.398673 BFGS: 208 16:26:27 -454.812654 5.326304 BFGS: 209 16:26:27 -454.116696 5.288344 BFGS: 210 16:26:27 -453.424636 5.250684 BFGS: 211 16:26:27 -452.736765 5.213242 BFGS: 212 16:26:27 -452.053102 5.176208 BFGS: 213 16:26:27 -451.373710 5.139532 BFGS: 214 16:26:27 -450.698934 5.103141 BFGS: 215 16:26:27 -450.028858 5.067032 BFGS: 216 16:26:28 -449.363600 5.031192 BFGS: 217 16:26:28 -448.703289 4.995587 BFGS: 218 16:26:28 -448.047886 4.960262 BFGS: 219 16:26:28 -447.398622 5.016389 BFGS: 220 16:26:28 -446.742976 4.889834 BFGS: 221 16:26:28 -446.100141 4.855025 BFGS: 222 16:26:28 -445.462038 4.820458 BFGS: 223 16:26:28 -444.829030 4.786069 BFGS: 224 16:26:28 -444.202114 4.840747 BFGS: 225 16:26:28 -443.569329 4.717526 BFGS: 226 16:26:28 -442.949353 4.683501 BFGS: 227 16:26:28 -442.334314 4.649631 BFGS: 228 16:26:28 -441.724359 4.615901 BFGS: 229 16:26:28 -441.119595 4.582294 BFGS: 230 16:26:28 -440.520015 4.548796 BFGS: 231 16:26:28 -439.925757 4.515359 BFGS: 232 16:26:28 -439.336624 4.482050 BFGS: 233 16:26:28 -438.752709 4.448813 BFGS: 234 16:26:28 -438.174222 4.415598 BFGS: 235 16:26:28 -437.600599 4.382474 BFGS: 236 16:26:29 -437.032215 4.349302 BFGS: 237 16:26:29 -436.468595 4.316301 BFGS: 238 16:26:29 -435.910017 4.283262 BFGS: 239 16:26:29 -435.357173 4.399087 BFGS: 240 16:26:29 -434.793027 4.216727 BFGS: 241 16:26:29 -434.246119 4.328330 BFGS: 242 16:26:29 -433.687781 4.149822 BFGS: 243 16:26:29 -433.146008 4.257332 BFGS: 244 16:26:29 -432.592918 4.082543 BFGS: 245 16:26:29 -432.054765 4.048947 BFGS: 246 16:26:29 -431.520464 4.015297 BFGS: 247 16:26:29 -430.989526 3.981607 BFGS: 248 16:26:29 -430.462282 3.947876 BFGS: 249 16:26:29 -429.938784 3.914100 BFGS: 250 16:26:29 -429.418687 3.674038 BFGS: 251 16:26:29 -428.917115 3.641272 BFGS: 252 16:26:30 -428.417624 3.608469 BFGS: 253 16:26:30 -427.920670 3.575617 BFGS: 254 16:26:30 -427.426414 3.542716 BFGS: 255 16:26:30 -426.935044 3.509731 BFGS: 256 16:26:30 -426.446686 3.604368 BFGS: 257 16:26:30 -425.949439 3.570540 BFGS: 258 16:26:30 -425.455297 3.410106 BFGS: 259 16:26:30 -424.973522 3.376993 BFGS: 260 16:26:30 -424.493932 3.343877 BFGS: 261 16:26:30 -424.016583 3.310795 BFGS: 262 16:26:30 -423.541519 3.277745 BFGS: 263 16:26:30 -423.068811 3.244741 BFGS: 264 16:26:30 -422.598417 3.211793 BFGS: 265 16:26:30 -422.130359 3.178918 BFGS: 266 16:26:30 -421.664545 3.146134 BFGS: 267 16:26:30 -421.200990 3.113452 BFGS: 268 16:26:30 -420.739668 3.080890 BFGS: 269 16:26:30 -420.280528 3.048467 BFGS: 270 16:26:30 -419.823544 3.016197 BFGS: 271 16:26:30 -419.368730 2.984097 BFGS: 272 16:26:31 -418.916030 2.952189 BFGS: 273 16:26:31 -418.465470 2.920486 BFGS: 274 16:26:31 -418.016996 2.788870 BFGS: 275 16:26:31 -417.578999 2.757971 BFGS: 276 16:26:31 -417.142902 2.727280 BFGS: 277 16:26:31 -416.708345 2.696914 BFGS: 278 16:26:31 -416.275763 2.666837 BFGS: 279 16:26:31 -415.845212 2.637066 BFGS: 280 16:26:31 -415.416903 2.607550 BFGS: 281 16:26:31 -414.990617 2.578440 BFGS: 282 16:26:31 -414.566481 2.549683 BFGS: 283 16:26:31 -414.144507 2.521291 BFGS: 284 16:26:31 -413.724715 2.493277 BFGS: 285 16:26:31 -413.307052 2.465653 BFGS: 286 16:26:31 -412.891548 2.438433 BFGS: 287 16:26:31 -412.478154 2.411625 BFGS: 288 16:26:31 -412.066711 2.385275 BFGS: 289 16:26:31 -411.657454 2.359323 BFGS: 290 16:26:32 -411.250174 2.333809 BFGS: 291 16:26:32 -410.844826 2.308742 BFGS: 292 16:26:32 -410.441378 2.284125 BFGS: 293 16:26:32 -410.039739 2.259960 BFGS: 294 16:26:32 -409.639835 2.236253 BFGS: 295 16:26:32 -409.241595 2.213003 BFGS: 296 16:26:32 -408.844958 2.190209 BFGS: 297 16:26:32 -408.449797 2.167871 BFGS: 298 16:26:32 -408.056314 2.145967 BFGS: 299 16:26:32 -407.663878 2.124530 BFGS: 300 16:26:32 -407.272697 2.103532 BFGS: 301 16:26:32 -406.882662 2.082966 BFGS: 302 16:26:33 -406.493713 2.062823 BFGS: 303 16:26:33 -406.105754 2.043093 BFGS: 304 16:26:33 -405.718715 2.023764 BFGS: 305 16:26:33 -405.332538 2.004823 BFGS: 306 16:26:33 -404.947162 1.986255 BFGS: 307 16:26:33 -404.562680 1.967997 BFGS: 308 16:26:33 -404.178767 1.950136 BFGS: 309 16:26:33 -403.795528 1.932602 BFGS: 310 16:26:33 -403.412945 1.915379 BFGS: 311 16:26:33 -403.030998 1.898451 BFGS: 312 16:26:33 -402.649687 1.881801 BFGS: 313 16:26:34 -402.269030 1.865409 BFGS: 314 16:26:34 -401.889010 1.849262 BFGS: 315 16:26:34 -401.509681 1.833340 BFGS: 316 16:26:34 -401.131046 1.817630 BFGS: 317 16:26:34 -400.753160 1.802115 BFGS: 318 16:26:34 -400.376055 1.786780 BFGS: 319 16:26:34 -399.999756 1.771613 BFGS: 320 16:26:34 -399.624349 1.756598 BFGS: 321 16:26:34 -399.249865 1.741726 BFGS: 322 16:26:34 -398.876265 1.726988 BFGS: 323 16:26:34 -398.503932 1.712271 BFGS: 324 16:26:35 -398.132545 1.697766 BFGS: 325 16:26:35 -397.762280 1.683366 BFGS: 326 16:26:35 -397.393190 1.669062 BFGS: 327 16:26:35 -397.025526 1.654800 BFGS: 328 16:26:35 -396.659077 1.640621 BFGS: 329 16:26:35 -396.293896 1.626577 BFGS: 330 16:26:35 -395.930108 1.612609 BFGS: 331 16:26:35 -395.567763 1.617927 BFGS: 332 16:26:35 -395.206911 1.640033 BFGS: 333 16:26:35 -394.847555 1.661420 BFGS: 334 16:26:35 -394.489763 1.682118 BFGS: 335 16:26:35 -394.133075 1.702195 BFGS: 336 16:26:35 -393.804048 1.714698 BFGS: 337 16:26:35 -393.475875 1.727371 BFGS: 338 16:26:35 -393.148886 1.740140 BFGS: 339 16:26:35 -392.823204 1.752908 BFGS: 340 16:26:35 -392.499028 1.765608 BFGS: 341 16:26:35 -392.176484 1.778158 BFGS: 342 16:26:36 -391.855654 1.790490 BFGS: 343 16:26:36 -391.536572 1.802544 BFGS: 344 16:26:36 -391.219341 1.814269 BFGS: 345 16:26:36 -390.903948 1.825619 BFGS: 346 16:26:36 -390.590452 1.836562 BFGS: 347 16:26:36 -390.278854 1.847065 BFGS: 348 16:26:36 -389.969162 1.857101 BFGS: 349 16:26:36 -389.661401 1.866651 BFGS: 350 16:26:36 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0.005726 BFGS: 9931 16:28:47 -346.169162 0.005381 BFGS: 9932 16:28:47 -345.931945 0.089362 BFGS: 9933 16:28:47 -346.155692 0.005076 BFGS: 9934 16:28:47 -346.143669 0.004803 BFGS: 9935 16:28:47 -345.931679 0.089364 BFGS: 9936 16:28:47 -346.132860 0.004558 BFGS: 9937 16:28:47 -346.123100 0.004337 BFGS: 9938 16:28:47 -345.931528 0.089366 BFGS: 9939 16:28:47 -346.114237 0.004136 BFGS: 9940 16:28:47 -346.105954 0.085550 BFGS: 9941 16:28:47 -346.113864 0.004128 BFGS: 9942 16:28:47 -346.113509 0.004120 BFGS: 9943 16:28:47 -345.930498 0.089389 BFGS: 9944 16:28:47 -346.105246 0.085566 BFGS: 9945 16:28:47 -346.552641 0.014100 BFGS: 9946 16:28:47 -346.489294 0.012657 BFGS: 9947 16:28:47 -346.042010 0.086951 BFGS: 9948 16:28:47 -346.432416 0.011362 BFGS: 9949 16:28:47 -346.387276 0.010335 BFGS: 9950 16:28:47 -345.940377 0.089166 BFGS: 9951 16:28:47 -346.340824 0.009280 BFGS: 9952 16:28:47 -346.303060 0.008422 BFGS: 9953 16:28:47 -345.932615 0.089343 BFGS: 9954 16:28:47 -346.271137 0.007697 BFGS: 9955 16:28:47 -346.244284 0.007086 BFGS: 9956 16:28:47 -345.932473 0.089346 BFGS: 9957 16:28:47 -346.221369 0.006566 BFGS: 9958 16:28:47 -346.201590 0.006117 BFGS: 9959 16:28:47 -345.932026 0.089359 BFGS: 9960 16:28:47 -346.184321 0.005726 BFGS: 9961 16:28:47 -346.169133 0.005381 BFGS: 9962 16:28:47 -345.931988 0.089361 BFGS: 9963 16:28:47 -346.155668 0.005075 BFGS: 9964 16:28:47 -346.143650 0.004803 BFGS: 9965 16:28:47 -345.931637 0.089366 BFGS: 9966 16:28:47 -346.132840 0.004558 BFGS: 9967 16:28:47 -346.123080 0.004337 BFGS: 9968 16:28:47 -345.931526 0.089366 BFGS: 9969 16:28:47 -346.114219 0.004136 BFGS: 9970 16:28:47 -346.105938 0.085551 BFGS: 9971 16:28:47 -346.113847 0.004128 BFGS: 9972 16:28:47 -346.113492 0.004120 BFGS: 9973 16:28:47 -345.930505 0.089380 BFGS: 9974 16:28:47 -346.105230 0.085566 BFGS: 9975 16:28:47 -346.552468 0.014088 BFGS: 9976 16:28:47 -346.489158 0.012651 BFGS: 9977 16:28:47 -346.042195 0.086933 BFGS: 9978 16:28:47 -346.432331 0.011360 BFGS: 9979 16:28:47 -346.387227 0.010334 BFGS: 9980 16:28:47 -345.940376 0.089163 BFGS: 9981 16:28:47 -346.340784 0.009280 BFGS: 9982 16:28:47 -346.303027 0.008422 BFGS: 9983 16:28:47 -345.932634 0.089343 BFGS: 9984 16:28:47 -346.271110 0.007696 BFGS: 9985 16:28:47 -346.244263 0.007086 BFGS: 9986 16:28:47 -345.932491 0.089345 BFGS: 9987 16:28:47 -346.221352 0.006565 BFGS: 9988 16:28:47 -346.201577 0.006117 BFGS: 9989 16:28:47 -345.932057 0.089360 BFGS: 9990 16:28:47 -346.184311 0.005725 BFGS: 9991 16:28:47 -346.169126 0.005381 BFGS: 9992 16:28:47 -345.931931 0.089363 BFGS: 9993 16:28:47 -346.155659 0.005075 BFGS: 9994 16:28:47 -346.143639 0.004802 BFGS: 9995 16:28:47 -345.931623 0.089364 BFGS: 9996 16:28:47 -346.132830 0.004558 BFGS: 9997 16:28:47 -346.123070 0.004337 BFGS: 9998 16:28:47 -345.931543 0.089365 BFGS: 9999 16:28:47 -346.114210 0.004136 BFGS: 10000 16:28:47 -346.105930 0.085551 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.0742645852386414e-05 eV/Angstrom Maximum stress component: 0.0007505927347176799 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.85918757e-01 2.80466518e-30 3.15696994e-01] [2.14081243e-01 7.87790568e-31 6.84303006e-01] [2.85918757e-01 5.00000000e-01 3.15696994e-01] [7.14081243e-01 5.00000000e-01 6.84303006e-01] [5.29990318e-01 8.49898538e-31 8.12855343e-01] [4.70009682e-01 2.95830068e-31 1.87144657e-01] [2.99903176e-02 5.00000000e-01 8.12855343e-01] [9.70009682e-01 5.00000000e-01 1.87144657e-01] [6.59082644e-01 0.00000000e+00 5.92679396e-02] [3.40917356e-01 0.00000000e+00 9.40732060e-01] [1.59082644e-01 5.00000000e-01 5.92679396e-02] [8.40917356e-01 5.00000000e-01 9.40732060e-01] [4.05320294e-01 5.71229883e-30 5.66128399e-01] [5.94679706e-01 0.00000000e+00 4.33871601e-01] [9.05320294e-01 5.00000000e-01 5.66128399e-01] [9.46797062e-02 5.00000000e-01 4.33871601e-01]] cellpar = Cell([[30.880522112504785, 4.2286888557732995e-17, 0.8359028599677446], [2.1957128674014125e-17, 5.656111787656913, 5.369982134084827e-17], [1.9582767353592867, -4.417038343742079e-17, 15.332365527796448]]) forces = [[-7.20870681e-06 -8.72496633e-23 2.50394460e-05] [ 7.20870681e-06 8.72496633e-23 -2.50394460e-05] [-7.20870681e-06 -8.72496633e-23 2.50394460e-05] [ 7.20870681e-06 8.72496633e-23 -2.50394460e-05] [ 1.87103747e-06 -8.89965477e-23 2.99097400e-05] [-1.87103747e-06 8.89965477e-23 -2.99097400e-05] [ 1.87103747e-06 -8.89965477e-23 2.99097400e-05] [-1.87103747e-06 8.89965477e-23 -2.99097400e-05] [-1.39140410e-06 -1.26952409e-22 4.07426459e-05] [ 1.39140410e-06 1.26952409e-22 -4.07426459e-05] [-1.39140410e-06 -1.26952409e-22 4.07426459e-05] [ 1.39140410e-06 1.26952409e-22 -4.07426459e-05] [ 2.27764980e-06 -8.01815884e-23 2.72275992e-05] [-2.27764980e-06 8.01815884e-23 -2.72275992e-05] [ 2.27764980e-06 -8.01815884e-23 2.72275992e-05] [-2.27764980e-06 8.01815884e-23 -2.72275992e-05]] stress = [ 7.50416752e-04 7.50592735e-04 7.49972769e-04 -1.30453675e-22 -3.89340484e-08 -2.81539890e-21] energy per atom = -21.631620647301265 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0