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 12:47:45 -431.092446 12.143566 BFGS: 1 12:47:45 -432.830411 11.848962 BFGS: 2 12:47:45 -434.567143 11.747090 BFGS: 3 12:47:45 -436.258547 11.522052 BFGS: 4 12:47:45 -437.932892 11.362946 BFGS: 5 12:47:45 -439.567209 11.136529 BFGS: 6 12:47:45 -441.178889 10.972628 BFGS: 7 12:47:45 -442.745933 10.751915 BFGS: 8 12:47:45 -444.283087 10.539441 BFGS: 9 12:47:45 -445.780846 10.292357 BFGS: 10 12:47:45 -447.244519 10.057621 BFGS: 11 12:47:46 -448.667681 9.798589 BFGS: 12 12:47:46 -450.051184 9.528518 BFGS: 13 12:47:46 -451.395902 9.268092 BFGS: 14 12:47:46 -452.693461 8.962814 BFGS: 15 12:47:47 -453.949724 8.684144 BFGS: 16 12:47:47 -455.158375 8.372725 BFGS: 17 12:47:48 -456.319414 8.039465 BFGS: 18 12:47:48 -457.433363 7.733282 BFGS: 19 12:47:49 -458.491468 7.364878 BFGS: 20 12:47:50 -459.500179 7.030361 BFGS: 21 12:47:51 -460.452874 6.667541 BFGS: 22 12:47:52 -461.347081 6.260373 BFGS: 23 12:47:53 -462.191764 5.951325 BFGS: 24 12:47:54 -462.979855 5.525959 BFGS: 25 12:47:54 -463.707714 5.071877 BFGS: 26 12:47:55 -464.379145 4.707860 BFGS: 27 12:47:55 -464.977682 4.233669 BFGS: 28 12:47:56 -465.509438 3.759872 BFGS: 29 12:47:56 -465.985707 3.359734 BFGS: 30 12:47:56 -466.382619 2.853669 BFGS: 31 12:47:57 -466.705560 2.346668 BFGS: 32 12:47:57 -466.972236 1.902816 BFGS: 33 12:47:57 -467.158856 1.394499 BFGS: 34 12:47:57 -467.274947 0.860965 BFGS: 35 12:47:57 -467.324434 0.582304 BFGS: 36 12:47:57 -467.326494 0.589714 BFGS: 37 12:47:57 -467.334048 0.305668 BFGS: 38 12:47:57 -467.337060 0.364959 BFGS: 39 12:47:58 -467.344026 0.394446 BFGS: 40 12:47:58 -467.373519 0.832563 BFGS: 41 12:47:58 -467.420013 0.813888 BFGS: 42 12:47:58 -467.475344 0.781550 BFGS: 43 12:47:59 -467.488661 2.034730 BFGS: 44 12:47:59 -467.595136 1.383615 BFGS: 45 12:47:59 -467.697632 1.105603 BFGS: 46 12:47:59 -467.797752 1.300099 BFGS: 47 12:47:59 -467.905326 1.459587 BFGS: 48 12:47:59 -468.022059 1.610095 BFGS: 49 12:47:59 -468.148541 1.758592 BFGS: 50 12:47:59 -468.284974 1.905570 BFGS: 51 12:47:59 -468.431412 2.054091 BFGS: 52 12:47:59 -468.587938 2.202608 BFGS: 53 12:47:59 -468.754558 2.352953 BFGS: 54 12:48:00 -468.931333 2.503933 BFGS: 55 12:48:00 -469.118273 2.656639 BFGS: 56 12:48:00 -469.315474 2.815422 BFGS: 57 12:48:00 -469.522749 2.968315 BFGS: 58 12:48:00 -469.740628 3.125196 BFGS: 59 12:48:00 -469.969072 3.303904 BFGS: 60 12:48:01 -470.206753 3.455569 BFGS: 61 12:48:01 -470.456257 3.616597 BFGS: 62 12:48:01 -470.716222 3.779487 BFGS: 63 12:48:01 -470.986766 3.944357 BFGS: 64 12:48:02 -471.268181 4.111174 BFGS: 65 12:48:02 -471.566566 4.293789 BFGS: 66 12:48:02 -471.870434 4.463845 BFGS: 67 12:48:02 -472.185461 4.636769 BFGS: 68 12:48:02 -472.511502 4.812084 BFGS: 69 12:48:03 -472.848715 4.989673 BFGS: 70 12:48:03 -473.197433 5.180596 BFGS: 71 12:48:03 -473.557379 5.382857 BFGS: 72 12:48:03 -473.928995 5.564157 BFGS: 73 12:48:03 -474.314704 5.753782 BFGS: 74 12:48:03 -474.712463 5.946319 BFGS: 75 12:48:03 -475.122910 6.140605 BFGS: 76 12:48:03 -475.547943 6.342917 BFGS: 77 12:48:03 -475.984562 6.545747 BFGS: 78 12:48:04 -476.434957 6.752903 BFGS: 79 12:48:04 -476.899563 6.964597 BFGS: 80 12:48:04 -477.379041 7.179974 BFGS: 81 12:48:04 -477.876123 7.415164 BFGS: 82 12:48:05 -478.389241 7.645860 BFGS: 83 12:48:05 -478.920341 7.882448 BFGS: 84 12:48:05 -479.469263 8.124071 BFGS: 85 12:48:05 -480.039307 8.387256 BFGS: 86 12:48:05 -480.630090 8.646923 BFGS: 87 12:48:05 -481.245923 8.917156 BFGS: 88 12:48:05 -481.888350 9.198538 BFGS: 89 12:48:06 -482.560638 9.492747 BFGS: 90 12:48:06 -483.266745 9.801551 BFGS: 91 12:48:06 -484.011584 10.126862 BFGS: 92 12:48:06 -484.801261 10.470744 BFGS: 93 12:48:06 -485.643344 10.835338 BFGS: 94 12:48:07 -486.547147 11.228004 BFGS: 95 12:48:07 -487.524388 11.639700 BFGS: 96 12:48:07 -488.588109 12.085370 BFGS: 97 12:48:07 -489.756553 12.560170 BFGS: 98 12:48:07 -491.042814 13.041169 BFGS: 99 12:48:07 -492.460144 13.536082 BFGS: 100 12:48:07 -494.025320 14.023893 BFGS: 101 12:48:07 -495.745375 14.488511 BFGS: 102 12:48:07 -497.622813 14.912200 BFGS: 103 12:48:07 -499.665191 15.321036 BFGS: 104 12:48:07 -501.736277 15.637014 BFGS: 105 12:48:07 -503.257687 15.826067 BFGS: 106 12:48:07 -504.434965 15.991457 BFGS: 107 12:48:08 -505.485890 16.162025 BFGS: 108 12:48:08 -506.492679 16.322467 BFGS: 109 12:48:08 -507.489847 16.480055 BFGS: 110 12:48:08 -508.485733 16.616710 BFGS: 111 12:48:08 -509.484445 16.749324 BFGS: 112 12:48:08 -510.485491 16.869153 BFGS: 113 12:48:09 -511.487464 16.985420 BFGS: 114 12:48:09 -512.488767 17.096270 BFGS: 115 12:48:09 -513.486759 17.191932 BFGS: 116 12:48:09 -514.481336 17.280456 BFGS: 117 12:48:09 -515.470411 17.367189 BFGS: 118 12:48:09 -516.451959 17.449617 BFGS: 119 12:48:09 -517.425646 17.515378 BFGS: 120 12:48:09 -518.393328 17.574970 BFGS: 121 12:48:10 -519.356208 17.633880 BFGS: 122 12:48:10 -520.315448 17.672418 BFGS: 123 12:48:10 -521.273416 17.702031 BFGS: 124 12:48:10 -522.229929 17.721342 BFGS: 125 12:48:10 -523.185018 17.735692 BFGS: 126 12:48:10 -524.137738 17.738907 BFGS: 127 12:48:10 -525.087600 17.726638 BFGS: 128 12:48:11 -526.034815 17.709922 BFGS: 129 12:48:11 -526.978542 17.678355 BFGS: 130 12:48:11 -527.919830 17.638578 BFGS: 131 12:48:11 -528.858963 17.591083 BFGS: 132 12:48:11 -529.796563 17.536395 BFGS: 133 12:48:11 -530.733182 17.474792 BFGS: 134 12:48:11 -531.669226 17.416084 BFGS: 135 12:48:12 -532.605107 17.465139 BFGS: 136 12:48:12 -533.540991 18.122066 BFGS: 137 12:48:12 -534.475839 18.766918 BFGS: 138 12:48:12 -535.410621 19.403118 BFGS: 139 12:48:12 -536.347720 20.016710 BFGS: 140 12:48:13 -537.278379 20.661741 BFGS: 141 12:48:13 -538.206104 21.294680 BFGS: 142 12:48:13 -539.130447 21.916869 BFGS: 143 12:48:13 -540.051224 22.524804 BFGS: 144 12:48:13 -540.968160 23.116926 BFGS: 145 12:48:13 -541.881163 23.692091 BFGS: 146 12:48:14 -542.790000 24.250092 BFGS: 147 12:48:14 -543.694795 24.790366 BFGS: 148 12:48:14 -544.595696 25.313770 BFGS: 149 12:48:14 -545.493079 25.822915 BFGS: 150 12:48:14 -546.387220 26.316668 BFGS: 151 12:48:14 -547.278694 26.796865 BFGS: 152 12:48:14 -548.168028 27.266749 BFGS: 153 12:48:14 -549.055753 27.729212 BFGS: 154 12:48:14 -549.943006 28.182231 BFGS: 155 12:48:14 -550.829108 28.644512 BFGS: 156 12:48:14 -551.715868 29.122135 BFGS: 157 12:48:14 -552.606149 29.586842 BFGS: 158 12:48:14 -553.500134 30.067348 BFGS: 159 12:48:15 -554.397171 30.573637 BFGS: 160 12:48:15 -555.301213 31.072534 BFGS: 161 12:48:15 -556.208873 31.589791 BFGS: 162 12:48:15 -557.122184 32.113974 BFGS: 163 12:48:15 -558.040614 32.649111 BFGS: 164 12:48:15 -558.963767 33.193623 BFGS: 165 12:48:15 -559.891185 33.748483 BFGS: 166 12:48:16 -560.822583 34.312144 BFGS: 167 12:48:16 -561.757683 34.883584 BFGS: 168 12:48:16 -562.696477 35.461069 BFGS: 169 12:48:16 -563.638524 36.040686 BFGS: 170 12:48:16 -564.583124 36.630102 BFGS: 171 12:48:16 -565.531742 37.211351 BFGS: 172 12:48:16 -566.483889 37.796876 BFGS: 173 12:48:16 -567.440441 38.374020 BFGS: 174 12:48:17 -568.403094 38.937209 BFGS: 175 12:48:17 -569.369798 39.500306 BFGS: 176 12:48:17 -570.341327 40.059831 BFGS: 177 12:48:17 -571.319851 40.595990 BFGS: 178 12:48:17 -572.305082 41.128980 BFGS: 179 12:48:18 -573.301649 41.608617 BFGS: 180 12:48:18 -574.307575 42.051382 BFGS: 181 12:48:18 -575.310534 42.598615 BFGS: 182 12:48:18 -576.328401 43.029938 BFGS: 183 12:48:18 -577.346968 43.559231 BFGS: 184 12:48:19 -578.377528 43.980624 BFGS: 185 12:48:19 -579.413145 44.452263 BFGS: 186 12:48:19 -580.459885 44.855493 BFGS: 187 12:48:19 -581.511930 45.294479 BFGS: 188 12:48:19 -582.573624 45.680845 BFGS: 189 12:48:20 -583.638290 46.110442 BFGS: 190 12:48:20 -584.710863 46.497761 BFGS: 191 12:48:20 -585.787251 46.911855 BFGS: 192 12:48:20 -586.870778 47.293322 BFGS: 193 12:48:20 -587.958602 47.700086 BFGS: 194 12:48:20 -589.054995 48.059423 BFGS: 195 12:48:20 -590.156024 48.456771 BFGS: 196 12:48:20 -591.269786 48.801324 BFGS: 197 12:48:21 -592.393825 49.171265 BFGS: 198 12:48:21 -593.541240 49.460279 BFGS: 199 12:48:21 -594.709676 49.784770 BFGS: 200 12:48:21 -595.915834 49.974774 BFGS: 201 12:48:21 -597.155488 50.224723 BFGS: 202 12:48:21 -598.450197 50.327156 BFGS: 203 12:48:21 -599.796643 50.452783 BFGS: 204 12:48:21 -601.212806 50.413260 BFGS: 205 12:48:21 -602.680717 50.462608 BFGS: 206 12:48:22 -604.229661 50.312772 BFGS: 207 12:48:22 -605.836541 50.252618 BFGS: 208 12:48:22 -607.526867 50.013844 BFGS: 209 12:48:22 -609.281022 49.825981 BFGS: 210 12:48:22 -611.113884 49.525576 BFGS: 211 12:48:22 -613.015054 49.252517 BFGS: 212 12:48:22 -614.994923 48.904731 BFGS: 213 12:48:22 -617.033480 48.539261 BFGS: 214 12:48:22 -619.036613 48.163662 BFGS: 215 12:48:23 -621.013075 47.789381 BFGS: 216 12:48:23 -622.977581 47.386047 BFGS: 217 12:48:23 -624.941275 46.982189 BFGS: 218 12:48:23 -626.907941 46.598720 BFGS: 219 12:48:23 -628.885800 46.219992 BFGS: 220 12:48:23 -630.881673 45.840102 BFGS: 221 12:48:23 -632.897434 45.471871 BFGS: 222 12:48:24 -634.943095 45.057377 BFGS: 223 12:48:24 -637.017190 44.667085 BFGS: 224 12:48:24 -639.122722 44.282336 BFGS: 225 12:48:24 -641.260813 43.919244 BFGS: 226 12:48:24 -643.435930 43.548804 BFGS: 227 12:48:25 -645.647750 43.182820 BFGS: 228 12:48:25 -647.901879 42.800318 BFGS: 229 12:48:25 -650.189513 42.470581 BFGS: 230 12:48:25 -652.521402 42.054674 BFGS: 231 12:48:25 -654.889644 41.658013 BFGS: 232 12:48:25 -657.294028 41.207392 BFGS: 233 12:48:26 -659.730346 40.710669 BFGS: 234 12:48:26 -662.196044 40.119647 BFGS: 235 12:48:26 -664.683365 39.450533 BFGS: 236 12:48:26 -667.183421 38.672556 BFGS: 237 12:48:26 -669.691391 37.751343 BFGS: 238 12:48:26 -672.194906 36.665205 BFGS: 239 12:48:26 -674.669187 35.450465 BFGS: 240 12:48:26 -677.110371 33.919830 BFGS: 241 12:48:27 -679.491140 32.122842 BFGS: 242 12:48:27 -681.814624 29.924777 BFGS: 243 12:48:27 -684.142538 27.154161 BFGS: 244 12:48:27 -686.681877 23.665378 BFGS: 245 12:48:27 -688.952423 20.811143 BFGS: 246 12:48:27 -690.924420 19.395047 BFGS: 247 12:48:27 -692.728969 18.854465 BFGS: 248 12:48:27 -694.411024 18.728016 BFGS: 249 12:48:27 -696.013614 18.782964 BFGS: 250 12:48:27 -697.573758 18.910533 BFGS: 251 12:48:27 -699.122877 19.061372 BFGS: 252 12:48:27 -700.685876 19.189886 BFGS: 253 12:48:28 -702.282244 19.298487 BFGS: 254 12:48:28 -703.922058 19.366265 BFGS: 255 12:48:28 -705.608975 19.385057 BFGS: 256 12:48:28 -707.283722 19.372569 BFGS: 257 12:48:28 -708.956867 19.322138 BFGS: 258 12:48:28 -710.635761 19.217503 BFGS: 259 12:48:28 -712.325169 19.067702 BFGS: 260 12:48:29 -714.027829 18.886704 BFGS: 261 12:48:29 -715.738008 19.269690 BFGS: 262 12:48:29 -717.445116 19.716441 BFGS: 263 12:48:29 -719.122325 20.186700 BFGS: 264 12:48:29 -720.754191 20.677151 BFGS: 265 12:48:29 -722.324949 21.096581 BFGS: 266 12:48:30 -723.819526 21.435222 BFGS: 267 12:48:30 -725.252219 21.590694 BFGS: 268 12:48:30 -726.771950 21.494918 BFGS: 269 12:48:30 -728.294635 21.165874 BFGS: 270 12:48:30 -730.020148 21.751503 BFGS: 271 12:48:30 -732.002499 22.895772 BFGS: 272 12:48:30 -734.173044 24.150264 BFGS: 273 12:48:31 -736.436804 25.504883 BFGS: 274 12:48:31 -738.682375 26.870106 BFGS: 275 12:48:31 -740.823817 28.108696 BFGS: 276 12:48:31 -742.822583 29.160910 BFGS: 277 12:48:31 -744.708376 29.976106 BFGS: 278 12:48:31 -746.510623 30.563980 BFGS: 279 12:48:31 -748.264808 30.944782 BFGS: 280 12:48:31 -749.977577 31.144818 BFGS: 281 12:48:31 -751.677700 31.154926 BFGS: 282 12:48:31 -753.376639 31.035163 BFGS: 283 12:48:32 -755.062270 30.818449 BFGS: 284 12:48:32 -756.759035 30.429646 BFGS: 285 12:48:32 -758.424273 30.011368 BFGS: 286 12:48:32 -760.085051 29.472993 BFGS: 287 12:48:32 -761.702384 28.938033 BFGS: 288 12:48:33 -763.298350 28.321531 BFGS: 289 12:48:33 -764.840648 27.709811 BFGS: 290 12:48:33 -766.345640 27.048616 BFGS: 291 12:48:33 -767.778398 26.373565 BFGS: 292 12:48:34 -769.148312 25.670772 BFGS: 293 12:48:34 -770.443480 24.965876 BFGS: 294 12:48:34 -771.663045 24.237343 BFGS: 295 12:48:34 -772.809907 23.492950 BFGS: 296 12:48:35 -773.893835 22.826876 BFGS: 297 12:48:35 -774.930398 22.945433 BFGS: 298 12:48:35 -775.947141 23.017289 BFGS: 299 12:48:35 -776.959833 23.099356 BFGS: 300 12:48:35 -778.005211 23.121138 BFGS: 301 12:48:36 -779.090317 23.091738 BFGS: 302 12:48:36 -780.252128 22.956706 BFGS: 303 12:48:36 -781.491070 22.755778 BFGS: 304 12:48:36 -782.834651 22.417458 BFGS: 305 12:48:36 -784.239658 22.031000 BFGS: 306 12:48:37 -785.710224 21.434035 BFGS: 307 12:48:37 -787.118505 20.831384 BFGS: 308 12:48:37 -788.424552 19.765576 BFGS: 309 12:48:37 -789.522194 19.179002 BFGS: 310 12:48:37 -790.624958 17.376631 BFGS: 311 12:48:38 -791.873572 17.707221 BFGS: 312 12:48:38 -792.740291 15.089379 BFGS: 313 12:48:38 -793.346170 14.585983 BFGS: 314 12:48:39 -793.990544 14.130636 BFGS: 315 12:48:39 -794.621107 13.741983 BFGS: 316 12:48:39 -795.251089 13.158500 BFGS: 317 12:48:39 -796.082128 12.144501 BFGS: 318 12:48:40 -797.031368 11.468453 BFGS: 319 12:48:40 -797.991416 10.338588 BFGS: 320 12:48:40 -798.716827 10.427636 BFGS: 321 12:48:40 -799.322060 10.287376 BFGS: 322 12:48:41 -799.795350 10.114788 BFGS: 323 12:48:41 -800.214186 9.493271 BFGS: 324 12:48:41 -800.641840 9.691205 BFGS: 325 12:48:41 -801.041664 11.092218 BFGS: 326 12:48:41 -801.462362 11.726529 BFGS: 327 12:48:41 -802.049876 11.348913 BFGS: 328 12:48:41 -802.928933 8.957076 BFGS: 329 12:48:41 -803.756041 5.623574 BFGS: 330 12:48:41 -804.305608 6.205345 BFGS: 331 12:48:41 -804.795660 5.698105 BFGS: 332 12:48:42 -805.303686 4.217259 BFGS: 333 12:48:42 -805.768629 2.532992 BFGS: 334 12:48:42 -805.909589 2.097556 BFGS: 335 12:48:42 -805.952291 2.356551 BFGS: 336 12:48:42 -805.974757 2.397496 BFGS: 337 12:48:42 -805.994718 2.560768 BFGS: 338 12:48:42 -806.010939 2.925195 BFGS: 339 12:48:42 -806.024316 3.066932 BFGS: 340 12:48:42 -806.030214 3.087100 BFGS: 341 12:48:42 -806.032774 3.070435 BFGS: 342 12:48:42 -806.033490 3.052901 BFGS: 343 12:48:42 -806.046129 2.901436 BFGS: 344 12:48:42 -806.083868 2.520542 BFGS: 345 12:48:42 -806.183689 2.087897 BFGS: 346 12:48:42 -806.356315 2.482468 BFGS: 347 12:48:42 -806.514462 2.881621 BFGS: 348 12:48:42 -806.658027 3.297663 BFGS: 349 12:48:43 -806.765814 3.710069 BFGS: 350 12:48:43 -806.803578 3.960163 BFGS: 351 12:48:43 -806.811985 3.953117 BFGS: 352 12:48:43 -806.832286 3.974434 BFGS: 353 12:48:43 -806.846855 3.979793 BFGS: 354 12:48:43 -806.925891 4.059313 BFGS: 355 12:48:43 -807.057927 4.249064 BFGS: 356 12:48:43 -807.194350 4.437822 BFGS: 357 12:48:43 -807.339727 4.645262 BFGS: 358 12:48:43 -807.489904 4.993422 BFGS: 359 12:48:43 -807.635285 5.519840 BFGS: 360 12:48:43 -807.774015 6.035473 BFGS: 361 12:48:43 -807.903518 6.489855 BFGS: 362 12:48:44 -808.052841 6.668746 BFGS: 363 12:48:44 -808.181860 7.095349 BFGS: 364 12:48:44 -808.316790 7.342730 BFGS: 365 12:48:44 -808.442019 7.717170 BFGS: 366 12:48:44 -808.571621 7.990056 BFGS: 367 12:48:44 -808.697511 8.324146 BFGS: 368 12:48:45 -808.822842 8.701497 BFGS: 369 12:48:45 -808.946306 9.289820 BFGS: 370 12:48:45 -809.066590 9.875874 BFGS: 371 12:48:45 -809.189631 10.455241 BFGS: 372 12:48:45 -809.308762 11.050609 BFGS: 373 12:48:45 -809.430967 11.624505 BFGS: 374 12:48:45 -809.539605 12.250492 BFGS: 375 12:48:45 -809.660779 12.823617 BFGS: 376 12:48:46 -809.779299 13.424378 BFGS: 377 12:48:46 -809.897875 13.990231 BFGS: 378 12:48:46 -810.017234 14.586700 BFGS: 379 12:48:46 -810.136478 15.151561 BFGS: 380 12:48:46 -810.256307 15.736154 BFGS: 381 12:48:46 -810.375605 16.296596 BFGS: 382 12:48:46 -810.495249 16.874766 BFGS: 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677 12:49:18 -867.322354 4.689591 BFGS: 678 12:49:18 -867.437349 4.654519 BFGS: 679 12:49:18 -867.559295 4.615476 BFGS: 680 12:49:18 -867.690066 4.571292 BFGS: 681 12:49:18 -867.828003 4.523879 BFGS: 682 12:49:18 -867.973999 4.466793 BFGS: 683 12:49:18 -868.130301 4.402678 BFGS: 684 12:49:19 -868.297607 4.352515 BFGS: 685 12:49:19 -868.475553 4.266888 BFGS: 686 12:49:19 -868.665681 4.181631 BFGS: 687 12:49:19 -868.868488 4.084126 BFGS: 688 12:49:19 -869.083124 3.978700 BFGS: 689 12:49:19 -869.311316 3.864580 BFGS: 690 12:49:19 -869.554130 3.742580 BFGS: 691 12:49:19 -869.812897 3.612298 BFGS: 692 12:49:19 -870.089262 3.472394 BFGS: 693 12:49:19 -870.385909 3.322628 BFGS: 694 12:49:19 -870.706709 3.160291 BFGS: 695 12:49:19 -871.050861 2.988543 BFGS: 696 12:49:19 -871.421662 3.025501 BFGS: 697 12:49:19 -871.824489 3.162331 BFGS: 698 12:49:19 -872.264330 3.316426 BFGS: 699 12:49:19 -872.750204 3.478876 BFGS: 700 12:49:20 -873.284071 3.650915 BFGS: 701 12:49:20 -873.878306 3.840683 BFGS: 702 12:49:20 -874.519722 4.045296 BFGS: 703 12:49:20 -875.209535 4.258977 BFGS: 704 12:49:20 -875.949370 4.474559 BFGS: 705 12:49:20 -876.743540 4.807243 BFGS: 706 12:49:20 -877.595524 5.556726 BFGS: 707 12:49:20 -878.511113 6.361447 BFGS: 708 12:49:20 -879.495463 7.221643 BFGS: 709 12:49:20 -880.553681 8.130242 BFGS: 710 12:49:20 -881.691432 9.081219 BFGS: 711 12:49:20 -882.915547 10.081743 BFGS: 712 12:49:20 -884.226492 11.094544 BFGS: 713 12:49:20 -885.631429 12.092802 BFGS: 714 12:49:20 -887.123658 13.051576 BFGS: 715 12:49:20 -888.697132 13.923782 BFGS: 716 12:49:20 -890.336989 14.706138 BFGS: 717 12:49:20 -892.016941 15.386302 BFGS: 718 12:49:21 -893.562231 15.663380 BFGS: 719 12:49:21 -894.965927 15.863859 BFGS: 720 12:49:21 -896.206043 16.744298 BFGS: 721 12:49:21 -897.292769 17.378036 BFGS: 722 12:49:21 -898.235834 17.778551 BFGS: 723 12:49:21 -899.036709 17.823986 BFGS: 724 12:49:21 -899.721169 17.712657 BFGS: 725 12:49:21 -900.245847 18.479221 BFGS: 726 12:49:21 -900.676123 19.895358 BFGS: 727 12:49:21 -900.928695 19.854617 BFGS: 728 12:49:22 -901.136306 21.330740 BFGS: 729 12:49:22 -901.260985 20.594777 BFGS: 730 12:49:22 -901.456702 19.376442 BFGS: 731 12:49:22 -901.565544 18.547838 BFGS: 732 12:49:22 -901.658924 18.121965 BFGS: 733 12:49:22 -901.756635 18.057850 BFGS: 734 12:49:22 -901.862657 18.115211 BFGS: 735 12:49:22 -901.971269 18.236005 BFGS: 736 12:49:22 -902.086039 18.453588 BFGS: 737 12:49:23 -902.204085 18.695882 BFGS: 738 12:49:23 -902.323342 18.926472 BFGS: 739 12:49:23 -902.441850 19.218433 BFGS: 740 12:49:23 -902.561758 19.541536 BFGS: 741 12:49:23 -902.680121 19.892497 BFGS: 742 12:49:24 -902.794684 20.250930 BFGS: 743 12:49:24 -902.908825 20.653655 BFGS: 744 12:49:24 -903.019033 21.057868 BFGS: 745 12:49:24 -903.123488 21.502360 BFGS: 746 12:49:24 -903.222448 21.951767 BFGS: 747 12:49:24 -903.314230 22.428182 BFGS: 748 12:49:24 -903.398332 22.913981 BFGS: 749 12:49:25 -903.473437 23.419667 BFGS: 750 12:49:25 -903.539202 23.930330 BFGS: 751 12:49:25 -903.594245 24.460382 BFGS: 752 12:49:25 -903.639143 24.974529 BFGS: 753 12:49:25 -903.673014 25.529651 BFGS: 754 12:49:25 -903.694975 25.967187 BFGS: 755 12:49:25 -903.705079 26.225864 BFGS: 756 12:49:26 -903.712309 26.378337 BFGS: 757 12:49:26 -903.716248 26.389231 BFGS: 758 12:49:26 -903.719511 26.275649 BFGS: 759 12:49:26 -903.720678 26.195933 BFGS: 760 12:49:26 -903.721186 26.108185 BFGS: 761 12:49:26 -903.721295 26.098172 BFGS: 762 12:49:26 -903.721887 26.047033 BFGS: 763 12:49:26 -903.722944 26.005448 BFGS: 764 12:49:27 -903.725871 25.913230 BFGS: 765 12:49:27 -903.733608 25.764735 BFGS: 766 12:49:27 -903.753655 25.469890 BFGS: 767 12:49:27 -903.805934 24.956296 BFGS: 768 12:49:28 -903.902538 24.346911 BFGS: 769 12:49:28 -904.075903 23.378459 BFGS: 770 12:49:28 -904.387968 21.726216 BFGS: 771 12:49:28 -905.003719 18.409722 BFGS: 772 12:49:28 -906.388968 9.195939 BFGS: 773 12:49:28 -906.695516 8.034324 BFGS: 774 12:49:28 -906.925556 7.302773 BFGS: 775 12:49:28 -907.129829 6.673661 BFGS: 776 12:49:28 -907.319383 6.088547 BFGS: 777 12:49:29 -907.492286 5.510527 BFGS: 778 12:49:29 -907.650694 4.890714 BFGS: 779 12:49:29 -907.791994 4.258836 BFGS: 780 12:49:29 -907.915691 3.613609 BFGS: 781 12:49:30 -908.017293 2.996579 BFGS: 782 12:49:30 -908.101695 2.354500 BFGS: 783 12:49:30 -908.165119 1.729496 BFGS: 784 12:49:30 -908.211067 0.993193 BFGS: 785 12:49:30 -908.230992 0.258238 BFGS: 786 12:49:30 -908.232310 0.043087 BFGS: 787 12:49:30 -908.232350 0.025788 BFGS: 788 12:49:31 -908.232367 0.004716 BFGS: 789 12:49:31 -908.232367 0.001474 BFGS: 790 12:49:31 -908.232367 0.000702 BFGS: 791 12:49:31 -908.232367 0.000116 BFGS: 792 12:49:32 -908.232367 0.000047 BFGS: 793 12:49:32 -908.232367 0.000002 BFGS: 794 12:49:32 -908.232367 0.000001 BFGS: 795 12:49:32 -908.232367 0.000000 BFGS: 796 12:49:32 -908.232367 0.000000 BFGS: 797 12:49:32 -908.232367 0.000000 BFGS: 798 12:49:33 -908.232367 0.000000 BFGS: 799 12:49:33 -908.232367 0.000000 Minimization converged after 799 steps. Maximum force component: 3.2170097265065128e-09 eV/Angstrom Maximum stress component: 7.341162206901514e-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 1.36416277e-01] [0.00000000e+00 0.00000000e+00 6.36416277e-01] [1.67856902e-29 0.00000000e+00 2.57631637e-01] [3.63904541e-31 0.00000000e+00 7.57631637e-01] [0.00000000e+00 0.00000000e+00 4.23730449e-01] [0.00000000e+00 0.00000000e+00 9.23730449e-01] [3.33333333e-01 6.66666667e-01 1.00836023e-01] [6.66666667e-01 3.33333333e-01 6.00836023e-01] [3.33333333e-01 6.66666667e-01 6.18628181e-01] [6.66666667e-01 3.33333333e-01 1.18628181e-01] [3.33333333e-01 6.66666667e-01 2.39139713e-01] [6.66666667e-01 3.33333333e-01 7.39139713e-01] [3.33333333e-01 6.66666667e-01 8.61095957e-01] [6.66666667e-01 3.33333333e-01 3.61095957e-01] [3.33333333e-01 6.66666667e-01 4.86828031e-01] [6.66666667e-01 3.33333333e-01 9.86828031e-01] [0.00000000e+00 0.00000000e+00 7.01926951e-02] [1.28839859e-29 0.00000000e+00 5.70192695e-01] [0.00000000e+00 0.00000000e+00 2.08316382e-01] [0.00000000e+00 0.00000000e+00 7.08316382e-01] [0.00000000e+00 0.00000000e+00 3.29775141e-01] [4.39068537e-29 0.00000000e+00 8.29775141e-01] [3.33333333e-01 6.66666667e-01 9.55081549e-01] [6.66666667e-01 3.33333333e-01 4.55081549e-01] [3.33333333e-01 6.66666667e-01 5.28648719e-01] [6.66666667e-01 3.33333333e-01 2.86487187e-02] [3.33333333e-01 6.66666667e-01 1.67043641e-01] [6.66666667e-01 3.33333333e-01 6.67043641e-01] [3.33333333e-01 6.66666667e-01 7.88444506e-01] [6.66666667e-01 3.33333333e-01 2.88444506e-01] [3.33333333e-01 6.66666667e-01 3.92409915e-01] [6.66666667e-01 3.33333333e-01 8.92409915e-01]] cellpar = Cell([[2.1307883389469673, 9.271019056871782e-17, 6.196412177605211e-15], [-1.0653941694734836, 1.845316831615764, 3.4481148671788305e-15], [3.974983936308858e-14, 2.2626922129603115e-14, 42.72986437899222]]) forces = [[ 6.26869507e-25 3.56608558e-25 6.73672854e-10] [ 6.26528845e-25 3.56763833e-25 6.73672854e-10] [-2.21545831e-24 -1.26111208e-24 -2.38155008e-09] [-2.21545831e-24 -1.26111208e-24 -2.38155008e-09] [ 2.62035965e-25 1.49174949e-25 2.81695122e-10] [ 2.62049412e-25 1.49167185e-25 2.81695122e-10] [ 3.38267799e-25 1.92718253e-25 3.63704656e-10] [ 3.38482953e-25 1.92594034e-25 3.63704656e-10] [ 2.99458259e-25 1.70379015e-25 3.21869943e-10] [ 2.99278963e-25 1.70441124e-25 3.21869943e-10] [ 5.64901919e-25 3.21479191e-25 6.07098135e-10] [ 5.64722623e-25 3.21541301e-25 6.07098135e-10] [-9.03055381e-25 -5.14110638e-25 -9.70814800e-10] [-9.03109170e-25 -5.14017474e-25 -9.70814800e-10] [-2.85594716e-25 -1.62632060e-25 -3.07005605e-10] [-2.85630575e-25 -1.62569950e-25 -3.07005605e-10] [-1.32640213e-24 -7.55093595e-25 -1.42589963e-09] [-1.32651867e-24 -7.55015958e-25 -1.42589963e-09] [ 2.99272385e-24 1.70345438e-24 3.21700973e-09] [ 2.99254456e-24 1.70357860e-24 3.21700973e-09] [ 7.47852282e-25 4.25599298e-25 8.03841288e-10] [ 7.47681951e-25 4.25707990e-25 8.03841288e-10] [-3.18422236e-25 -1.81256459e-25 -3.42294187e-10] [-3.18422236e-25 -1.81256459e-25 -3.42294187e-10] [ 1.09195280e-24 6.21554988e-25 1.17380630e-09] [ 1.09191694e-24 6.21570515e-25 1.17380630e-09] [-1.57940518e-24 -8.99070032e-25 -1.69785092e-09] [-1.57942311e-24 -8.99038977e-25 -1.69785092e-09] [-1.11437355e-24 -6.34328041e-25 -1.19789828e-09] [-1.11435562e-24 -6.34328041e-25 -1.19789828e-09] [ 8.19209563e-25 4.66321155e-25 8.80625283e-10] [ 8.19200598e-25 4.66336682e-25 8.80625283e-10]] stress = [-1.74481885e-11 -1.74481885e-11 -7.34116221e-11 2.69670788e-25 2.29714337e-25 5.02974967e-26] energy per atom = -28.38226146615239 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0