element(s): ['C', 'Si'] AFLOW prototype label: AB_hP32_186_3a5b_3a5b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0942', '13.086549', '0.17181941', '0.29680615', '0.42188013', '0.12494433', '0.24997167', '0.3750065', '0.54697954', '0.10937979', '0.73447861', '0.35947992', '0.98431959', '0.49998096', '0.062505179', '0.68748233', '0.31248069', '0.93744522'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.17181941] [0. 0. 0.29680615] [0. 0. 0.42188013] [0.33333333 0.66666667 0.04697954] [0.33333333 0.66666667 0.60937979] [0.33333333 0.66666667 0.23447861] [0.33333333 0.66666667 0.85947992] [0.33333333 0.66666667 0.48431959] [0. 0. 0.12494433] [0. 0. 0.24997167] [0. 0. 0.3750065 ] [0.33333333 0.66666667 0.99998096] [0.33333333 0.66666667 0.56250518] [0.33333333 0.66666667 0.18748233] [0.33333333 0.66666667 0.81248069] [0.33333333 0.66666667 0.43744522]] spacegroup = 186 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 40.4924]] ========================================= Step Time Energy fmax BFGS: 0 15:32:47 -431.092446 12.1436 BFGS: 1 15:32:47 -432.830411 11.8490 BFGS: 2 15:32:47 -434.567143 11.7471 BFGS: 3 15:32:47 -436.258547 11.5221 BFGS: 4 15:32:47 -437.932892 11.3629 BFGS: 5 15:32:47 -439.567209 11.1365 BFGS: 6 15:32:47 -441.178889 10.9726 BFGS: 7 15:32:47 -442.745933 10.7519 BFGS: 8 15:32:47 -444.283087 10.5394 BFGS: 9 15:32:47 -445.780846 10.2924 BFGS: 10 15:32:47 -447.244519 10.0576 BFGS: 11 15:32:47 -448.667681 9.7986 BFGS: 12 15:32:47 -450.051184 9.5285 BFGS: 13 15:32:47 -451.395902 9.2681 BFGS: 14 15:32:47 -452.693461 8.9628 BFGS: 15 15:32:47 -453.949724 8.6841 BFGS: 16 15:32:47 -455.158375 8.3727 BFGS: 17 15:32:47 -456.319414 8.0395 BFGS: 18 15:32:47 -457.433363 7.7333 BFGS: 19 15:32:47 -458.491468 7.3649 BFGS: 20 15:32:48 -459.500179 7.0304 BFGS: 21 15:32:48 -460.452874 6.6675 BFGS: 22 15:32:48 -461.347081 6.2604 BFGS: 23 15:32:48 -462.191764 5.9513 BFGS: 24 15:32:48 -462.979855 5.5260 BFGS: 25 15:32:48 -463.707714 5.0719 BFGS: 26 15:32:48 -464.379145 4.7079 BFGS: 27 15:32:48 -464.977682 4.2337 BFGS: 28 15:32:48 -465.509438 3.7599 BFGS: 29 15:32:48 -465.985707 3.3597 BFGS: 30 15:32:48 -466.382619 2.8537 BFGS: 31 15:32:48 -466.705560 2.3467 BFGS: 32 15:32:48 -466.972236 1.9028 BFGS: 33 15:32:48 -467.158856 1.3945 BFGS: 34 15:32:48 -467.274947 0.8610 BFGS: 35 15:32:48 -467.324434 0.5823 BFGS: 36 15:32:48 -467.326494 0.5897 BFGS: 37 15:32:48 -467.334048 0.3057 BFGS: 38 15:32:48 -467.337060 0.3650 BFGS: 39 15:32:48 -467.344026 0.3944 BFGS: 40 15:32:48 -467.373519 0.8326 BFGS: 41 15:32:49 -467.420013 0.8139 BFGS: 42 15:32:49 -467.475344 0.7816 BFGS: 43 15:32:49 -467.488661 2.0347 BFGS: 44 15:32:49 -467.595136 1.3836 BFGS: 45 15:32:49 -467.697632 1.1056 BFGS: 46 15:32:49 -467.797752 1.3001 BFGS: 47 15:32:49 -467.905326 1.4596 BFGS: 48 15:32:49 -468.022059 1.6101 BFGS: 49 15:32:49 -468.148541 1.7586 BFGS: 50 15:32:49 -468.284974 1.9056 BFGS: 51 15:32:49 -468.431412 2.0541 BFGS: 52 15:32:49 -468.587938 2.2026 BFGS: 53 15:32:49 -468.754558 2.3530 BFGS: 54 15:32:49 -468.931333 2.5039 BFGS: 55 15:32:49 -469.118273 2.6566 BFGS: 56 15:32:49 -469.315474 2.8154 BFGS: 57 15:32:49 -469.522749 2.9683 BFGS: 58 15:32:49 -469.740628 3.1252 BFGS: 59 15:32:49 -469.969072 3.3039 BFGS: 60 15:32:49 -470.206753 3.4556 BFGS: 61 15:32:50 -470.456257 3.6166 BFGS: 62 15:32:50 -470.716222 3.7795 BFGS: 63 15:32:50 -470.986766 3.9444 BFGS: 64 15:32:50 -471.268181 4.1112 BFGS: 65 15:32:50 -471.566566 4.2938 BFGS: 66 15:32:50 -471.870434 4.4638 BFGS: 67 15:32:50 -472.185461 4.6368 BFGS: 68 15:32:50 -472.511502 4.8121 BFGS: 69 15:32:50 -472.848715 4.9897 BFGS: 70 15:32:50 -473.197433 5.1806 BFGS: 71 15:32:50 -473.557379 5.3829 BFGS: 72 15:32:50 -473.928995 5.5642 BFGS: 73 15:32:50 -474.314704 5.7538 BFGS: 74 15:32:50 -474.712463 5.9463 BFGS: 75 15:32:50 -475.122910 6.1406 BFGS: 76 15:32:50 -475.547943 6.3429 BFGS: 77 15:32:50 -475.984562 6.5457 BFGS: 78 15:32:50 -476.434957 6.7529 BFGS: 79 15:32:50 -476.899563 6.9646 BFGS: 80 15:32:50 -477.379041 7.1800 BFGS: 81 15:32:50 -477.876123 7.4152 BFGS: 82 15:32:51 -478.389241 7.6459 BFGS: 83 15:32:51 -478.920341 7.8824 BFGS: 84 15:32:51 -479.469263 8.1241 BFGS: 85 15:32:51 -480.039307 8.3873 BFGS: 86 15:32:51 -480.630090 8.6469 BFGS: 87 15:32:51 -481.245923 8.9172 BFGS: 88 15:32:51 -481.888350 9.1985 BFGS: 89 15:32:51 -482.560638 9.4927 BFGS: 90 15:32:51 -483.266745 9.8016 BFGS: 91 15:32:51 -484.011584 10.1269 BFGS: 92 15:32:51 -484.801261 10.4707 BFGS: 93 15:32:51 -485.643344 10.8353 BFGS: 94 15:32:51 -486.547147 11.2280 BFGS: 95 15:32:51 -487.524388 11.6397 BFGS: 96 15:32:51 -488.588109 12.0854 BFGS: 97 15:32:51 -489.756553 12.5602 BFGS: 98 15:32:51 -491.042814 13.0412 BFGS: 99 15:32:51 -492.460144 13.5361 BFGS: 100 15:32:51 -494.025320 14.0239 BFGS: 101 15:32:51 -495.745375 14.4885 BFGS: 102 15:32:51 -497.622813 14.9122 BFGS: 103 15:32:51 -499.665191 15.3210 BFGS: 104 15:32:51 -501.736277 15.6370 BFGS: 105 15:32:52 -503.257687 15.8261 BFGS: 106 15:32:52 -504.434965 15.9915 BFGS: 107 15:32:52 -505.485890 16.1620 BFGS: 108 15:32:52 -506.492679 16.3225 BFGS: 109 15:32:52 -507.489847 16.4801 BFGS: 110 15:32:52 -508.485733 16.6167 BFGS: 111 15:32:52 -509.484445 16.7493 BFGS: 112 15:32:52 -510.485491 16.8692 BFGS: 113 15:32:52 -511.487464 16.9854 BFGS: 114 15:32:52 -512.488767 17.0963 BFGS: 115 15:32:52 -513.486759 17.1919 BFGS: 116 15:32:52 -514.481336 17.2805 BFGS: 117 15:32:52 -515.470411 17.3672 BFGS: 118 15:32:52 -516.451959 17.4496 BFGS: 119 15:32:52 -517.425646 17.5154 BFGS: 120 15:32:52 -518.393328 17.5750 BFGS: 121 15:32:52 -519.356208 17.6339 BFGS: 122 15:32:52 -520.315448 17.6724 BFGS: 123 15:32:52 -521.273415 17.7020 BFGS: 124 15:32:52 -522.229929 17.7213 BFGS: 125 15:32:52 -523.185018 17.7357 BFGS: 126 15:32:52 -524.137738 17.7389 BFGS: 127 15:32:53 -525.087600 17.7266 BFGS: 128 15:32:53 -526.034814 17.7099 BFGS: 129 15:32:53 -526.978542 17.6784 BFGS: 130 15:32:53 -527.919830 17.6386 BFGS: 131 15:32:53 -528.858963 17.5911 BFGS: 132 15:32:53 -529.796563 17.5364 BFGS: 133 15:32:53 -530.733182 17.4748 BFGS: 134 15:32:53 -531.669226 17.4161 BFGS: 135 15:32:53 -532.605107 17.4651 BFGS: 136 15:32:53 -533.540990 18.1221 BFGS: 137 15:32:53 -534.475839 18.7669 BFGS: 138 15:32:53 -535.410621 19.4031 BFGS: 139 15:32:53 -536.347720 20.0167 BFGS: 140 15:32:53 -537.278379 20.6617 BFGS: 141 15:32:53 -538.206103 21.2947 BFGS: 142 15:32:53 -539.130447 21.9169 BFGS: 143 15:32:53 -540.051223 22.5248 BFGS: 144 15:32:53 -540.968159 23.1169 BFGS: 145 15:32:53 -541.881163 23.6921 BFGS: 146 15:32:53 -542.790000 24.2501 BFGS: 147 15:32:53 -543.694795 24.7904 BFGS: 148 15:32:53 -544.595696 25.3138 BFGS: 149 15:32:53 -545.493079 25.8229 BFGS: 150 15:32:54 -546.387219 26.3167 BFGS: 151 15:32:54 -547.278694 26.7969 BFGS: 152 15:32:54 -548.168028 27.2667 BFGS: 153 15:32:54 -549.055753 27.7292 BFGS: 154 15:32:54 -549.943005 28.1822 BFGS: 155 15:32:54 -550.829108 28.6445 BFGS: 156 15:32:54 -551.715867 29.1221 BFGS: 157 15:32:54 -552.606149 29.5868 BFGS: 158 15:32:54 -553.500134 30.0673 BFGS: 159 15:32:54 -554.397171 30.5736 BFGS: 160 15:32:54 -555.301213 31.0725 BFGS: 161 15:32:54 -556.208872 31.5898 BFGS: 162 15:32:54 -557.122183 32.1140 BFGS: 163 15:32:54 -558.040613 32.6491 BFGS: 164 15:32:54 -558.963766 33.1936 BFGS: 165 15:32:54 -559.891184 33.7485 BFGS: 166 15:32:54 -560.822582 34.3121 BFGS: 167 15:32:54 -561.757682 34.8836 BFGS: 168 15:32:54 -562.696477 35.4611 BFGS: 169 15:32:54 -563.638524 36.0407 BFGS: 170 15:32:55 -564.583123 36.6301 BFGS: 171 15:32:55 -565.531741 37.2114 BFGS: 172 15:32:55 -566.483889 37.7969 BFGS: 173 15:32:55 -567.440440 38.3740 BFGS: 174 15:32:55 -568.403093 38.9372 BFGS: 175 15:32:55 -569.369798 39.5003 BFGS: 176 15:32:55 -570.341326 40.0598 BFGS: 177 15:32:55 -571.319850 40.5960 BFGS: 178 15:32:55 -572.305081 41.1290 BFGS: 179 15:32:55 -573.301648 41.6086 BFGS: 180 15:32:55 -574.307574 42.0514 BFGS: 181 15:32:55 -575.310533 42.5986 BFGS: 182 15:32:55 -576.328400 43.0299 BFGS: 183 15:32:55 -577.346967 43.5592 BFGS: 184 15:32:55 -578.377527 43.9806 BFGS: 185 15:32:55 -579.413144 44.4523 BFGS: 186 15:32:55 -580.459884 44.8555 BFGS: 187 15:32:55 -581.511929 45.2945 BFGS: 188 15:32:55 -582.573623 45.6808 BFGS: 189 15:32:55 -583.638289 46.1104 BFGS: 190 15:32:55 -584.710862 46.4978 BFGS: 191 15:32:55 -585.787249 46.9119 BFGS: 192 15:32:56 -586.870777 47.2933 BFGS: 193 15:32:56 -587.958600 47.7001 BFGS: 194 15:32:56 -589.054994 48.0594 BFGS: 195 15:32:56 -590.156023 48.4568 BFGS: 196 15:32:56 -591.269785 48.8013 BFGS: 197 15:32:56 -592.393824 49.1713 BFGS: 198 15:32:56 -593.541238 49.4603 BFGS: 199 15:32:56 -594.709674 49.7848 BFGS: 200 15:32:56 -595.915833 49.9748 BFGS: 201 15:32:56 -597.155487 50.2247 BFGS: 202 15:32:56 -598.450196 50.3272 BFGS: 203 15:32:56 -599.796642 50.4528 BFGS: 204 15:32:56 -601.212805 50.4133 BFGS: 205 15:32:56 -602.680715 50.4626 BFGS: 206 15:32:56 -604.229660 50.3128 BFGS: 207 15:32:56 -605.836539 50.2526 BFGS: 208 15:32:56 -607.526865 50.0138 BFGS: 209 15:32:56 -609.281020 49.8260 BFGS: 210 15:32:56 -611.113882 49.5256 BFGS: 211 15:32:56 -613.015052 49.2525 BFGS: 212 15:32:57 -614.994922 48.9047 BFGS: 213 15:32:57 -617.033478 48.5393 BFGS: 214 15:32:57 -619.036611 48.1637 BFGS: 215 15:32:57 -621.013074 47.7894 BFGS: 216 15:32:57 -622.977579 47.3860 BFGS: 217 15:32:57 -624.941273 46.9822 BFGS: 218 15:32:57 -626.907938 46.5987 BFGS: 219 15:32:57 -628.885798 46.2200 BFGS: 220 15:32:57 -630.881670 45.8401 BFGS: 221 15:32:57 -632.897431 45.4719 BFGS: 222 15:32:57 -634.943092 45.0574 BFGS: 223 15:32:57 -637.017187 44.6671 BFGS: 224 15:32:58 -639.122719 44.2823 BFGS: 225 15:32:58 -641.260809 43.9192 BFGS: 226 15:32:58 -643.435926 43.5488 BFGS: 227 15:32:58 -645.647746 43.1828 BFGS: 228 15:32:58 -647.901874 42.8003 BFGS: 229 15:32:58 -650.189508 42.4706 BFGS: 230 15:32:58 -652.521397 42.0547 BFGS: 231 15:32:58 -654.889639 41.6580 BFGS: 232 15:32:58 -657.294022 41.2074 BFGS: 233 15:32:58 -659.730340 40.7107 BFGS: 234 15:32:58 -662.196038 40.1196 BFGS: 235 15:32:58 -664.683358 39.4505 BFGS: 236 15:32:58 -667.183414 38.6726 BFGS: 237 15:32:58 -669.691385 37.7513 BFGS: 238 15:32:58 -672.194899 36.6652 BFGS: 239 15:32:59 -674.669180 35.4505 BFGS: 240 15:32:59 -677.110364 33.9198 BFGS: 241 15:32:59 -679.491132 32.1228 BFGS: 242 15:32:59 -681.814616 29.9248 BFGS: 243 15:32:59 -684.142529 27.1542 BFGS: 244 15:32:59 -686.681867 23.6654 BFGS: 245 15:32:59 -688.952413 20.8111 BFGS: 246 15:32:59 -690.924410 19.3950 BFGS: 247 15:32:59 -692.728958 18.8545 BFGS: 248 15:32:59 -694.411012 18.7280 BFGS: 249 15:32:59 -696.013602 18.7830 BFGS: 250 15:32:59 -697.573745 18.9105 BFGS: 251 15:32:59 -699.122863 19.0614 BFGS: 252 15:32:59 -700.685863 19.1899 BFGS: 253 15:32:59 -702.282230 19.2985 BFGS: 254 15:32:59 -703.922043 19.3663 BFGS: 255 15:32:59 -705.608959 19.3851 BFGS: 256 15:32:59 -707.283706 19.3726 BFGS: 257 15:32:59 -708.956849 19.3221 BFGS: 258 15:32:59 -710.635743 19.2175 BFGS: 259 15:32:59 -712.325149 19.0677 BFGS: 260 15:33:00 -714.027808 18.8867 BFGS: 261 15:33:00 -715.737985 19.2697 BFGS: 262 15:33:00 -717.445092 19.7164 BFGS: 263 15:33:00 -719.122301 20.1867 BFGS: 264 15:33:00 -720.754167 20.6771 BFGS: 265 15:33:00 -722.324928 21.0966 BFGS: 266 15:33:00 -723.819508 21.4352 BFGS: 267 15:33:00 -725.252206 21.5907 BFGS: 268 15:33:00 -726.771939 21.4949 BFGS: 269 15:33:00 -728.294629 21.1659 BFGS: 270 15:33:00 -730.020146 21.7515 BFGS: 271 15:33:00 -732.002505 22.8957 BFGS: 272 15:33:00 -734.173062 24.1502 BFGS: 273 15:33:00 -736.436836 25.5048 BFGS: 274 15:33:00 -738.682425 26.8700 BFGS: 275 15:33:00 -740.823885 28.1086 BFGS: 276 15:33:00 -742.822667 29.1609 BFGS: 277 15:33:00 -744.708474 29.9761 BFGS: 278 15:33:00 -746.510734 30.5640 BFGS: 279 15:33:00 -748.264938 30.9448 BFGS: 280 15:33:01 -749.977723 31.1449 BFGS: 281 15:33:01 -751.677860 31.1550 BFGS: 282 15:33:01 -753.376805 31.0352 BFGS: 283 15:33:01 -755.062442 30.8185 BFGS: 284 15:33:01 -756.759213 30.4298 BFGS: 285 15:33:01 -758.424455 30.0115 BFGS: 286 15:33:01 -760.085236 29.4731 BFGS: 287 15:33:01 -761.702573 28.9382 BFGS: 288 15:33:01 -763.298543 28.3217 BFGS: 289 15:33:01 -764.840843 27.7100 BFGS: 290 15:33:01 -766.345838 27.0488 BFGS: 291 15:33:01 -767.778598 26.3737 BFGS: 292 15:33:01 -769.148515 25.6709 BFGS: 293 15:33:01 -770.443685 24.9660 BFGS: 294 15:33:01 -771.663253 24.2375 BFGS: 295 15:33:01 -772.810116 23.4931 BFGS: 296 15:33:01 -773.894046 22.8272 BFGS: 297 15:33:01 -774.930609 22.9457 BFGS: 298 15:33:01 -775.947351 23.0176 BFGS: 299 15:33:01 -776.960041 23.0996 BFGS: 300 15:33:01 -778.005416 23.1214 BFGS: 301 15:33:02 -779.090519 23.0920 BFGS: 302 15:33:02 -780.252329 22.9569 BFGS: 303 15:33:02 -781.491269 22.7560 BFGS: 304 15:33:02 -782.834855 22.4176 BFGS: 305 15:33:02 -784.239862 22.0311 BFGS: 306 15:33:02 -785.710431 21.4341 BFGS: 307 15:33:02 -787.118710 20.8314 BFGS: 308 15:33:02 -788.424748 19.7655 BFGS: 309 15:33:02 -789.522377 19.1789 BFGS: 310 15:33:02 -790.625119 17.3764 BFGS: 311 15:33:02 -791.873715 17.7070 BFGS: 312 15:33:02 -792.740430 15.0894 BFGS: 313 15:33:02 -793.346310 14.5859 BFGS: 314 15:33:02 -793.990668 14.1306 BFGS: 315 15:33:02 -794.621227 13.7420 BFGS: 316 15:33:02 -795.251174 13.1586 BFGS: 317 15:33:02 -796.082209 12.1446 BFGS: 318 15:33:02 -797.031443 11.4686 BFGS: 319 15:33:03 -797.991516 10.3389 BFGS: 320 15:33:03 -798.716924 10.4277 BFGS: 321 15:33:03 -799.322148 10.2873 BFGS: 322 15:33:03 -799.795379 10.1146 BFGS: 323 15:33:03 -800.214264 9.4928 BFGS: 324 15:33:03 -800.641908 9.6911 BFGS: 325 15:33:03 -801.041738 11.0921 BFGS: 326 15:33:03 -801.462435 11.7262 BFGS: 327 15:33:03 -802.049927 11.3485 BFGS: 328 15:33:03 -802.928894 8.9565 BFGS: 329 15:33:03 -803.755904 5.6234 BFGS: 330 15:33:03 -804.305460 6.2052 BFGS: 331 15:33:03 -804.795507 5.6982 BFGS: 332 15:33:03 -805.303535 4.2178 BFGS: 333 15:33:04 -805.768533 2.5337 BFGS: 334 15:33:04 -805.909606 2.0975 BFGS: 335 15:33:04 -805.952314 2.3564 BFGS: 336 15:33:04 -805.974788 2.3974 BFGS: 337 15:33:04 -805.994744 2.5601 BFGS: 338 15:33:04 -806.010972 2.9249 BFGS: 339 15:33:04 -806.024352 3.0667 BFGS: 340 15:33:04 -806.030257 3.0871 BFGS: 341 15:33:04 -806.032822 3.0705 BFGS: 342 15:33:04 -806.033542 3.0529 BFGS: 343 15:33:04 -806.045825 2.9050 BFGS: 344 15:33:04 -806.082203 2.5373 BFGS: 345 15:33:04 -806.181131 2.0849 BFGS: 346 15:33:04 -806.353745 2.4821 BFGS: 347 15:33:04 -806.511165 2.8821 BFGS: 348 15:33:04 -806.653980 3.2991 BFGS: 349 15:33:04 -806.759636 3.7132 BFGS: 350 15:33:05 -806.793543 3.9375 BFGS: 351 15:33:05 -806.801647 3.9363 BFGS: 352 15:33:05 -806.819999 3.9715 BFGS: 353 15:33:05 -806.833321 3.9825 BFGS: 354 15:33:05 -806.904635 4.0738 BFGS: 355 15:33:05 -807.032495 4.2831 BFGS: 356 15:33:05 -807.165189 4.4852 BFGS: 357 15:33:05 -807.307524 4.7040 BFGS: 358 15:33:05 -807.455123 4.9776 BFGS: 359 15:33:05 -807.599221 5.5007 BFGS: 360 15:33:05 -807.738622 6.0254 BFGS: 361 15:33:05 -807.867229 6.5542 BFGS: 362 15:33:05 -807.993351 6.9801 BFGS: 363 15:33:05 -808.119321 7.3688 BFGS: 364 15:33:05 -808.244510 7.7597 BFGS: 365 15:33:06 -808.363801 8.2032 BFGS: 366 15:33:06 -808.485797 8.5946 BFGS: 367 15:33:06 -808.605621 9.0151 BFGS: 368 15:33:06 -808.724637 9.4260 BFGS: 369 15:33:06 -808.842443 9.8476 BFGS: 370 15:33:06 -808.960088 10.2621 BFGS: 371 15:33:06 -809.074376 10.8416 BFGS: 372 15:33:06 -809.189954 11.4616 BFGS: 373 15:33:06 -809.306511 12.0919 BFGS: 374 15:33:06 -809.411186 12.7456 BFGS: 375 15:33:06 -809.528730 13.3583 BFGS: 376 15:33:06 -809.642431 14.0088 BFGS: 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686 15:33:26 -868.068711 2.3242 BFGS: 687 15:33:26 -868.260541 2.2268 BFGS: 688 15:33:26 -868.469810 2.0888 BFGS: 689 15:33:27 -868.699685 2.0024 BFGS: 690 15:33:27 -868.949324 1.8970 BFGS: 691 15:33:27 -869.222200 1.8843 BFGS: 692 15:33:27 -869.522294 2.0128 BFGS: 693 15:33:27 -869.846406 2.1486 BFGS: 694 15:33:27 -870.195831 2.3090 BFGS: 695 15:33:27 -870.573786 2.4796 BFGS: 696 15:33:27 -870.982028 2.6578 BFGS: 697 15:33:27 -871.422992 2.8489 BFGS: 698 15:33:27 -871.900531 3.0619 BFGS: 699 15:33:27 -872.419072 3.2856 BFGS: 700 15:33:27 -872.982291 3.5249 BFGS: 701 15:33:27 -873.594302 3.7814 BFGS: 702 15:33:27 -874.261210 4.0702 BFGS: 703 15:33:27 -874.993024 4.6112 BFGS: 704 15:33:27 -875.792580 5.2653 BFGS: 705 15:33:28 -876.667504 5.9691 BFGS: 706 15:33:28 -877.626593 6.7369 BFGS: 707 15:33:28 -878.679559 7.5451 BFGS: 708 15:33:28 -879.835532 8.4028 BFGS: 709 15:33:28 -881.103739 9.2878 BFGS: 710 15:33:28 -882.488618 10.1855 BFGS: 711 15:33:28 -883.992122 11.0478 BFGS: 712 15:33:28 -885.608346 11.8104 BFGS: 713 15:33:28 -887.311465 12.3378 BFGS: 714 15:33:28 -889.057074 12.5683 BFGS: 715 15:33:28 -890.766766 13.4744 BFGS: 716 15:33:28 -892.341764 14.0465 BFGS: 717 15:33:28 -893.661687 14.2715 BFGS: 718 15:33:28 -894.693681 13.4608 BFGS: 719 15:33:28 -895.246293 12.7090 BFGS: 720 15:33:28 -895.673668 12.1323 BFGS: 721 15:33:29 -896.058878 11.5955 BFGS: 722 15:33:29 -896.412100 11.0538 BFGS: 723 15:33:29 -896.753731 10.4943 BFGS: 724 15:33:29 -897.078412 10.1471 BFGS: 725 15:33:29 -897.395600 9.8482 BFGS: 726 15:33:29 -897.699732 9.5816 BFGS: 727 15:33:29 -898.000021 9.2950 BFGS: 728 15:33:29 -898.291599 8.9757 BFGS: 729 15:33:29 -898.575344 8.6446 BFGS: 730 15:33:29 -898.848928 8.3135 BFGS: 731 15:33:29 -899.114993 7.9720 BFGS: 732 15:33:29 -899.371525 7.6248 BFGS: 733 15:33:29 -899.619675 7.2752 BFGS: 734 15:33:29 -899.856998 6.9163 BFGS: 735 15:33:29 -900.086016 6.5512 BFGS: 736 15:33:30 -900.305231 6.2115 BFGS: 737 15:33:30 -900.513168 5.8283 BFGS: 738 15:33:30 -900.710125 5.4582 BFGS: 739 15:33:30 -900.895079 5.0723 BFGS: 740 15:33:30 -901.068807 4.6949 BFGS: 741 15:33:30 -901.230558 4.2991 BFGS: 742 15:33:30 -901.379730 3.9039 BFGS: 743 15:33:30 -901.516022 3.5019 BFGS: 744 15:33:30 -901.639231 3.0980 BFGS: 745 15:33:30 -901.749171 2.7087 BFGS: 746 15:33:30 -901.845715 2.3157 BFGS: 747 15:33:30 -901.928824 1.9028 BFGS: 748 15:33:30 -901.998497 1.7868 BFGS: 749 15:33:30 -902.054149 1.8765 BFGS: 750 15:33:30 -902.095927 2.0009 BFGS: 751 15:33:31 -902.123619 2.3786 BFGS: 752 15:33:31 -902.137778 2.7409 BFGS: 753 15:33:31 -902.141329 2.8926 BFGS: 754 15:33:31 -902.143302 2.9908 BFGS: 755 15:33:31 -902.144675 3.0234 BFGS: 756 15:33:31 -902.145998 2.9764 BFGS: 757 15:33:31 -902.146692 2.8793 BFGS: 758 15:33:31 -902.147101 2.7729 BFGS: 759 15:33:31 -902.147274 2.7091 BFGS: 760 15:33:31 -902.147352 2.6577 BFGS: 761 15:33:31 -902.147373 2.6462 BFGS: 762 15:33:31 -902.147422 2.6267 BFGS: 763 15:33:31 -902.147460 2.6181 BFGS: 764 15:33:31 -902.147602 2.6029 BFGS: 765 15:33:31 -902.147906 2.5876 BFGS: 766 15:33:31 -902.148747 2.5666 BFGS: 767 15:33:32 -902.150894 2.5427 BFGS: 768 15:33:32 -902.156651 2.5211 BFGS: 769 15:33:32 -902.172214 2.5274 BFGS: 770 15:33:32 -902.214013 2.6361 BFGS: 771 15:33:32 -902.258799 2.7938 BFGS: 772 15:33:32 -902.309845 2.9833 BFGS: 773 15:33:32 -902.363591 3.2336 BFGS: 774 15:33:32 -902.420228 3.4707 BFGS: 775 15:33:32 -902.478876 3.6943 BFGS: 776 15:33:32 -902.539230 3.9051 BFGS: 777 15:33:32 -902.601139 4.1020 BFGS: 778 15:33:32 -902.664481 4.2839 BFGS: 779 15:33:32 -902.729141 4.4489 BFGS: 780 15:33:32 -902.794670 4.7320 BFGS: 781 15:33:32 -902.861778 5.1307 BFGS: 782 15:33:32 -902.927912 5.4925 BFGS: 783 15:33:33 -902.996149 5.8837 BFGS: 784 15:33:33 -903.066112 6.2875 BFGS: 785 15:33:33 -903.136609 6.6801 BFGS: 786 15:33:33 -903.206110 7.0499 BFGS: 787 15:33:33 -903.279404 7.4327 BFGS: 788 15:33:33 -903.356083 7.7954 BFGS: 789 15:33:33 -903.437790 8.0927 BFGS: 790 15:33:33 -903.534204 8.2935 BFGS: 791 15:33:33 -903.667177 8.0079 BFGS: 792 15:33:33 -903.811516 7.0177 BFGS: 793 15:33:33 -904.031724 4.9090 BFGS: 794 15:33:33 -904.222569 2.4775 BFGS: 795 15:33:33 -904.291584 0.8842 BFGS: 796 15:33:33 -904.297445 0.2961 BFGS: 797 15:33:33 -904.298561 0.0464 BFGS: 798 15:33:34 -904.298596 0.0097 BFGS: 799 15:33:34 -904.298597 0.0023 BFGS: 800 15:33:34 -904.298597 0.0004 BFGS: 801 15:33:34 -904.298597 0.0001 BFGS: 802 15:33:34 -904.298597 0.0000 BFGS: 803 15:33:34 -904.298597 0.0000 BFGS: 804 15:33:34 -904.298597 0.0000 BFGS: 805 15:33:34 -904.298597 0.0000 BFGS: 806 15:33:34 -904.298597 0.0000 BFGS: 807 15:33:34 -904.298597 0.0000 BFGS: 808 15:33:34 -904.298597 0.0000 BFGS: 809 15:33:34 -904.298597 0.0000 Minimization converged after 809 steps. Maximum force component: 6.077987361671756e-09 eV/Angstrom Maximum stress component: 3.1366389140149095e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 1.40841820e-01] [0.00000000e+00 0.00000000e+00 6.40841820e-01] [2.68621687e-30 0.00000000e+00 2.62876872e-01] [0.00000000e+00 0.00000000e+00 7.62876872e-01] [0.00000000e+00 0.00000000e+00 4.33647458e-01] [0.00000000e+00 0.00000000e+00 9.33647458e-01] [3.33333333e-01 6.66666667e-01 1.20598591e-01] [6.66666667e-01 3.33333333e-01 6.20598591e-01] [3.33333333e-01 6.66666667e-01 6.30733020e-01] [6.66666667e-01 3.33333333e-01 1.30733020e-01] [3.33333333e-01 6.66666667e-01 2.47921115e-01] [6.66666667e-01 3.33333333e-01 7.47921115e-01] [3.33333333e-01 6.66666667e-01 8.69862301e-01] [6.66666667e-01 3.33333333e-01 3.69862301e-01] [3.33333333e-01 6.66666667e-01 4.98359857e-01] [6.66666667e-01 3.33333333e-01 9.98359857e-01] [0.00000000e+00 0.00000000e+00 9.04056629e-02] [0.00000000e+00 0.00000000e+00 5.90405663e-01] [0.00000000e+00 0.00000000e+00 2.14906580e-01] [0.00000000e+00 0.00000000e+00 7.14906580e-01] [0.00000000e+00 0.00000000e+00 3.37941989e-01] [0.00000000e+00 0.00000000e+00 8.37941989e-01] [3.33333333e-01 6.66666667e-01 9.65622487e-01] [6.66666667e-01 3.33333333e-01 4.65622487e-01] [3.33333333e-01 6.66666667e-01 5.45964962e-01] [6.66666667e-01 3.33333333e-01 4.59649625e-02] [3.33333333e-01 6.66666667e-01 1.70992237e-01] [6.66666667e-01 3.33333333e-01 6.70992237e-01] [3.33333333e-01 6.66666667e-01 7.93729745e-01] [6.66666667e-01 3.33333333e-01 2.93729745e-01] [3.33333333e-01 6.66666667e-01 4.01748943e-01] [6.66666667e-01 3.33333333e-01 9.01748943e-01]] cellpar = Cell([[2.3363116361881624, -1.0744911817467897e-16, -5.4255330481675e-15], [-1.1681558180940812, 2.023305228096095, -4.184177446732114e-15], [-4.596207459228635e-14, -4.644815919226775e-14, 37.77628815618099]]) forces = [[ 2.72157689e-24 2.75094994e-24 -2.23712606e-09] [ 2.72185211e-24 2.75047324e-24 -2.23712606e-09] [ 7.39503329e-24 7.47303720e-24 -6.07798736e-09] [ 7.39493500e-24 7.47313935e-24 -6.07798736e-09] [ 3.78647857e-24 3.82653700e-24 -3.11211564e-09] [ 3.78648349e-24 3.82652849e-24 -3.11211564e-09] [-2.90983444e-24 -2.94103954e-24 2.39172593e-09] [-2.91022762e-24 -2.94090333e-24 2.39172593e-09] [ 7.98082638e-25 8.07083478e-25 -6.56276379e-10] [ 7.98800189e-25 8.06657850e-25 -6.56276379e-10] [-2.44634133e-24 -2.47207709e-24 2.01065108e-09] [-2.44622338e-24 -2.47214519e-24 2.01065108e-09] [ 1.66136192e-24 1.67906549e-24 -1.36555628e-09] [ 1.66154499e-24 1.67898037e-24 -1.36555628e-09] [-3.53069873e-24 -3.56795703e-24 2.90188178e-09] [-3.53065450e-24 -3.56799959e-24 2.90188178e-09] [ 3.39853141e-24 3.43456717e-24 -2.79330581e-09] [ 3.39866903e-24 3.43439692e-24 -2.79330581e-09] [-4.89835719e-24 -4.95012707e-24 4.02596607e-09] [-4.89835719e-24 -4.95012707e-24 4.02596607e-09] [-1.29838099e-24 -1.31207264e-24 1.06710869e-09] [-1.29836133e-24 -1.31203859e-24 1.06710869e-09] [ 1.32358459e-24 1.33759670e-24 -1.08783971e-09] [ 1.32364356e-24 1.33756265e-24 -1.08783971e-09] [ 1.47995003e-24 1.49560165e-24 -1.21637283e-09] [ 1.47995003e-24 1.49560165e-24 -1.21637283e-09] [-2.58870051e-24 -2.61612626e-24 2.12764011e-09] [-2.58872017e-24 -2.61612626e-24 2.12764011e-09] [-1.06120388e-24 -1.07241275e-24 8.72220989e-10] [-1.06124320e-24 -1.07241275e-24 8.72220989e-10] [-3.83186488e-24 -3.87237705e-24 3.14939044e-09] [-3.83176659e-24 -3.87237705e-24 3.14939044e-09]] stress = [ 6.70372968e-12 6.70372968e-12 -3.13663891e-11 -1.13420927e-25 -3.91454096e-26 1.36967728e-28] energy per atom = -28.259331150179136 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0