element(s): ['C', 'Si'] AFLOW prototype label: AB_hP28_156_5a5b4c_5a5b4c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0947', '11.445794', '0.12500581', '0.3394197', '0.55370349', '0.9820652', '0.76799098', '0.92850683', '0.71427041', '0.49998105', '0.28569517', '0.071448827', '0.8392917', '0.053701694', '0.26778602', '0.41071898', '0.69635676', '0.99998378', '0.21422164', '0.35715942', '0.64279114', '0.78573303', '0.48206864', '0.62500602', '0.91073311', '0.19645099', '0.14283871', '0.42850091', '0.57144885', '0.85712116'] 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', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.12500581] [0. 0. 0.3394197 ] [0. 0. 0.55370349] [0. 0. 0.9820652 ] [0. 0. 0.76799098] [0.33333333 0.66666667 0.8392917 ] [0.33333333 0.66666667 0.05370169] [0.33333333 0.66666667 0.26778602] [0.33333333 0.66666667 0.41071898] [0.33333333 0.66666667 0.69635676] [0.66666667 0.33333333 0.48206864] [0.66666667 0.33333333 0.62500602] [0.66666667 0.33333333 0.91073311] [0.66666667 0.33333333 0.19645099] [0. 0. 0.92850683] [0. 0. 0.71427041] [0. 0. 0.49998105] [0. 0. 0.28569517] [0. 0. 0.07144883] [0.33333333 0.66666667 0.99998378] [0.33333333 0.66666667 0.21422164] [0.33333333 0.66666667 0.35715942] [0.33333333 0.66666667 0.64279114] [0.33333333 0.66666667 0.78573303] [0.66666667 0.33333333 0.14283871] [0.66666667 0.33333333 0.42850091] [0.66666667 0.33333333 0.57144885] [0.66666667 0.33333333 0.85712116]] spacegroup = 156 cell = [[3.0947, 0, 0], [-1.54735, 2.6800888170917, 0], [0, 0, 35.4213]] ========================================= Step Time Energy fmax BFGS: 0 12:45:41 -377.122191 12.089882 BFGS: 1 12:45:42 -378.861688 11.790804 BFGS: 2 12:45:42 -380.592989 11.685984 BFGS: 3 12:45:43 -382.274931 11.407199 BFGS: 4 12:45:44 -383.940223 11.231620 BFGS: 5 12:45:44 -385.557226 10.974851 BFGS: 6 12:45:45 -387.144516 10.771568 BFGS: 7 12:45:45 -388.683163 10.485754 BFGS: 8 12:45:46 -390.188560 10.233806 BFGS: 9 12:45:46 -391.646569 9.940404 BFGS: 10 12:45:47 -393.061984 9.643130 BFGS: 11 12:45:48 -394.431525 9.340924 BFGS: 12 12:45:48 -395.749818 9.002621 BFGS: 13 12:45:48 -397.020454 8.673767 BFGS: 14 12:45:49 -398.236828 8.321500 BFGS: 15 12:45:49 -399.397536 7.936312 BFGS: 16 12:45:50 -400.504323 7.571104 BFGS: 17 12:45:51 -401.547862 7.161842 BFGS: 18 12:45:51 -402.530262 6.733162 BFGS: 19 12:45:52 -403.452209 6.322157 BFGS: 20 12:45:52 -404.307458 5.904345 BFGS: 21 12:45:53 -405.102707 5.421370 BFGS: 22 12:45:53 -405.829374 4.967333 BFGS: 23 12:45:53 -406.477956 4.454846 BFGS: 24 12:45:53 -407.050957 3.907100 BFGS: 25 12:45:53 -407.553971 3.410708 BFGS: 26 12:45:53 -407.970034 2.862911 BFGS: 27 12:45:53 -408.299612 2.234131 BFGS: 28 12:45:53 -408.548383 1.702464 BFGS: 29 12:45:53 -408.717534 1.198896 BFGS: 30 12:45:53 -408.784768 1.463283 BFGS: 31 12:45:54 -408.775539 2.033509 BFGS: 32 12:45:54 -408.804087 1.136351 BFGS: 33 12:45:54 -408.763394 2.895153 BFGS: 34 12:45:54 -408.813138 0.710687 BFGS: 35 12:45:54 -408.806352 1.098635 BFGS: 36 12:45:54 -408.817926 0.538111 BFGS: 37 12:45:54 -408.799357 1.491644 BFGS: 38 12:45:54 -408.822541 0.296814 BFGS: 39 12:45:55 -408.818859 0.899347 BFGS: 40 12:45:55 -408.827307 0.546338 BFGS: 41 12:45:56 -408.828851 1.123589 BFGS: 42 12:45:56 -408.842000 1.019741 BFGS: 43 12:45:57 -408.879306 1.161878 BFGS: 44 12:45:57 -408.916544 1.764283 BFGS: 45 12:45:58 -408.953804 2.726139 BFGS: 46 12:45:59 -408.990781 3.815235 BFGS: 47 12:45:59 -409.027708 4.800712 BFGS: 48 12:45:59 -409.064708 5.820565 BFGS: 49 12:46:00 -409.102138 6.823622 BFGS: 50 12:46:00 -409.140266 7.827211 BFGS: 51 12:46:01 -409.179438 8.818488 BFGS: 52 12:46:01 -409.220048 9.802731 BFGS: 53 12:46:01 -409.262563 10.769691 BFGS: 54 12:46:02 -409.307491 11.724080 BFGS: 55 12:46:03 -409.355556 12.654762 BFGS: 56 12:46:03 -409.407473 13.552362 BFGS: 57 12:46:04 -409.463920 14.433085 BFGS: 58 12:46:05 -409.525739 15.293146 BFGS: 59 12:46:05 -409.593793 16.115139 BFGS: 60 12:46:06 -409.668997 16.911986 BFGS: 61 12:46:06 -409.752683 17.662670 BFGS: 62 12:46:06 -409.846083 18.383701 BFGS: 63 12:46:06 -409.950940 19.043680 BFGS: 64 12:46:06 -410.069478 19.671239 BFGS: 65 12:46:07 -410.204127 20.221741 BFGS: 66 12:46:07 -410.358200 20.762462 BFGS: 67 12:46:07 -410.538506 21.241747 BFGS: 68 12:46:07 -410.743613 21.625095 BFGS: 69 12:46:08 -410.983771 21.954151 BFGS: 70 12:46:08 -411.268279 22.162867 BFGS: 71 12:46:08 -411.614213 22.276228 BFGS: 72 12:46:08 -412.048524 22.222305 BFGS: 73 12:46:08 -412.619897 22.001390 BFGS: 74 12:46:08 -413.420511 21.478218 BFGS: 75 12:46:08 -414.617511 20.636042 BFGS: 76 12:46:08 -416.181974 19.444929 BFGS: 77 12:46:08 -418.051575 18.127317 BFGS: 78 12:46:08 -420.208326 16.708678 BFGS: 79 12:46:08 -422.623847 15.301909 BFGS: 80 12:46:08 -425.293022 13.961028 BFGS: 81 12:46:09 -427.913528 12.943286 BFGS: 82 12:46:09 -431.006159 12.603986 BFGS: 83 12:46:09 -433.627166 12.531187 BFGS: 84 12:46:09 -436.035840 11.885262 BFGS: 85 12:46:09 -438.036398 12.094506 BFGS: 86 12:46:09 -439.471806 12.092592 BFGS: 87 12:46:09 -440.664842 11.988554 BFGS: 88 12:46:09 -441.733995 13.133798 BFGS: 89 12:46:09 -442.737970 14.464901 BFGS: 90 12:46:09 -443.717879 15.688466 BFGS: 91 12:46:09 -444.698350 16.923905 BFGS: 92 12:46:09 -445.715641 18.152378 BFGS: 93 12:46:09 -446.836422 19.466741 BFGS: 94 12:46:09 -448.245696 20.836648 BFGS: 95 12:46:10 -449.978903 21.704919 BFGS: 96 12:46:10 -451.905588 22.328657 BFGS: 97 12:46:10 -453.926106 22.645407 BFGS: 98 12:46:10 -455.704227 22.696709 BFGS: 99 12:46:10 -456.959215 22.760997 BFGS: 100 12:46:10 -457.971873 22.636837 BFGS: 101 12:46:10 -458.905077 22.553197 BFGS: 102 12:46:10 -459.802309 22.719598 BFGS: 103 12:46:10 -460.692030 23.750498 BFGS: 104 12:46:10 -461.581228 24.794189 BFGS: 105 12:46:10 -462.451545 25.902804 BFGS: 106 12:46:10 -463.309299 27.107211 BFGS: 107 12:46:10 -464.155000 28.170711 BFGS: 108 12:46:10 -465.007014 29.335402 BFGS: 109 12:46:10 -465.860480 30.395315 BFGS: 110 12:46:11 -466.719084 31.536514 BFGS: 111 12:46:11 -467.579364 32.696718 BFGS: 112 12:46:11 -468.457566 33.875833 BFGS: 113 12:46:11 -469.375496 34.986767 BFGS: 114 12:46:11 -470.372526 36.120153 BFGS: 115 12:46:11 -471.512045 37.075350 BFGS: 116 12:46:12 -472.900172 38.144828 BFGS: 117 12:46:12 -474.658909 38.741347 BFGS: 118 12:46:12 -476.879795 40.103167 BFGS: 119 12:46:12 -478.991973 40.272107 BFGS: 120 12:46:12 -480.716937 41.647195 BFGS: 121 12:46:12 -482.029173 42.455540 BFGS: 122 12:46:12 -483.232015 43.487094 BFGS: 123 12:46:12 -484.395720 44.228445 BFGS: 124 12:46:12 -485.571147 44.948989 BFGS: 125 12:46:12 -486.661890 46.118099 BFGS: 126 12:46:12 -488.177599 46.249818 BFGS: 127 12:46:12 -489.724358 46.276362 BFGS: 128 12:46:12 -491.421111 45.888456 BFGS: 129 12:46:12 -493.076983 45.400255 BFGS: 130 12:46:12 -494.612462 44.565974 BFGS: 131 12:46:12 -495.963954 43.495506 BFGS: 132 12:46:12 -497.123994 42.403661 BFGS: 133 12:46:12 -498.213381 41.209191 BFGS: 134 12:46:12 -499.304826 39.903342 BFGS: 135 12:46:12 -500.444703 38.374071 BFGS: 136 12:46:12 -501.666353 36.618914 BFGS: 137 12:46:12 -502.991025 34.566421 BFGS: 138 12:46:12 -504.450338 32.685197 BFGS: 139 12:46:12 -506.078011 31.405952 BFGS: 140 12:46:12 -507.912059 29.250876 BFGS: 141 12:46:12 -510.018866 25.483475 BFGS: 142 12:46:12 -511.968798 22.662858 BFGS: 143 12:46:13 -513.659527 24.963527 BFGS: 144 12:46:13 -515.293401 26.723033 BFGS: 145 12:46:13 -516.888944 27.804058 BFGS: 146 12:46:13 -518.454823 28.236837 BFGS: 147 12:46:13 -519.907019 28.191528 BFGS: 148 12:46:13 -521.264383 27.864514 BFGS: 149 12:46:13 -522.538161 27.417614 BFGS: 150 12:46:13 -523.738858 26.909155 BFGS: 151 12:46:13 -524.878875 26.399450 BFGS: 152 12:46:13 -525.975677 25.874941 BFGS: 153 12:46:13 -527.044528 25.342128 BFGS: 154 12:46:13 -528.098035 24.790852 BFGS: 155 12:46:13 -529.144810 24.210834 BFGS: 156 12:46:13 -530.193619 23.600900 BFGS: 157 12:46:13 -531.254646 22.953678 BFGS: 158 12:46:13 -532.341209 22.303911 BFGS: 159 12:46:13 -533.451116 21.685540 BFGS: 160 12:46:13 -534.790563 23.121322 BFGS: 161 12:46:13 -536.937497 26.766196 BFGS: 162 12:46:13 -539.507071 30.659029 BFGS: 163 12:46:13 -542.491601 34.304408 BFGS: 164 12:46:13 -545.798246 37.152989 BFGS: 165 12:46:13 -549.340512 38.782629 BFGS: 166 12:46:13 -552.988940 38.972838 BFGS: 167 12:46:13 -556.626090 37.710949 BFGS: 168 12:46:13 -560.186111 35.250600 BFGS: 169 12:46:14 -563.773138 31.650653 BFGS: 170 12:46:14 -567.512381 27.033487 BFGS: 171 12:46:14 -570.955386 22.268576 BFGS: 172 12:46:14 -573.717429 18.388701 BFGS: 173 12:46:14 -576.019674 16.371200 BFGS: 174 12:46:14 -577.934143 14.284211 BFGS: 175 12:46:14 -579.619571 13.763377 BFGS: 176 12:46:14 -581.220540 13.028603 BFGS: 177 12:46:14 -582.710600 12.385887 BFGS: 178 12:46:14 -584.095218 11.585525 BFGS: 179 12:46:14 -585.339692 10.444946 BFGS: 180 12:46:14 -586.520731 9.846677 BFGS: 181 12:46:14 -587.597953 8.986834 BFGS: 182 12:46:14 -588.581994 8.219617 BFGS: 183 12:46:14 -589.508809 8.055111 BFGS: 184 12:46:15 -590.249867 8.515684 BFGS: 185 12:46:15 -590.964436 8.475313 BFGS: 186 12:46:15 -591.552871 8.173088 BFGS: 187 12:46:15 -592.143657 7.079952 BFGS: 188 12:46:15 -592.594634 5.665263 BFGS: 189 12:46:16 -593.040674 5.705883 BFGS: 190 12:46:16 -593.380193 6.637410 BFGS: 191 12:46:16 -593.752856 7.815001 BFGS: 192 12:46:16 -594.064327 7.039988 BFGS: 193 12:46:16 -594.350056 7.323197 BFGS: 194 12:46:16 -594.645827 5.292819 BFGS: 195 12:46:16 -594.947634 4.502793 BFGS: 196 12:46:17 -595.269674 7.151968 BFGS: 197 12:46:17 -595.603198 4.899837 BFGS: 198 12:46:17 -595.941485 5.161469 BFGS: 199 12:46:17 -596.368435 5.548327 BFGS: 200 12:46:17 -596.731501 6.007000 BFGS: 201 12:46:17 -597.139532 6.266480 BFGS: 202 12:46:17 -597.503150 6.561900 BFGS: 203 12:46:17 -597.858674 6.822790 BFGS: 204 12:46:17 -598.206642 7.026680 BFGS: 205 12:46:17 -598.550839 7.810681 BFGS: 206 12:46:17 -598.890327 8.637071 BFGS: 207 12:46:17 -599.232598 9.423849 BFGS: 208 12:46:17 -599.571639 10.083537 BFGS: 209 12:46:17 -599.922900 10.638484 BFGS: 210 12:46:17 -600.264868 11.156354 BFGS: 211 12:46:17 -600.650981 11.668203 BFGS: 212 12:46:17 -600.993802 12.098619 BFGS: 213 12:46:17 -601.418695 12.586952 BFGS: 214 12:46:17 -601.784189 12.875007 BFGS: 215 12:46:17 -602.234924 13.092174 BFGS: 216 12:46:17 -602.630371 13.227168 BFGS: 217 12:46:17 -603.133545 13.542226 BFGS: 218 12:46:18 -603.590230 13.630738 BFGS: 219 12:46:18 -604.068481 13.658717 BFGS: 220 12:46:18 -604.564780 13.444133 BFGS: 221 12:46:18 -605.072224 13.110995 BFGS: 222 12:46:18 -605.578109 13.308177 BFGS: 223 12:46:18 -606.060602 13.555759 BFGS: 224 12:46:18 -606.503551 13.812396 BFGS: 225 12:46:18 -606.916616 14.245130 BFGS: 226 12:46:18 -607.263501 14.733676 BFGS: 227 12:46:18 -607.583212 15.491536 BFGS: 228 12:46:18 -607.871604 15.776435 BFGS: 229 12:46:18 -608.149669 16.484383 BFGS: 230 12:46:18 -608.410753 16.709644 BFGS: 231 12:46:18 -608.671620 17.293894 BFGS: 232 12:46:18 -608.928835 17.554528 BFGS: 233 12:46:18 -609.200273 18.024870 BFGS: 234 12:46:18 -609.479715 18.276363 BFGS: 235 12:46:18 -609.781192 18.654405 BFGS: 236 12:46:18 -610.102895 18.868589 BFGS: 237 12:46:18 -610.461122 19.149507 BFGS: 238 12:46:19 -610.854124 19.279597 BFGS: 239 12:46:19 -611.304157 19.482852 BFGS: 240 12:46:19 -611.797890 19.484907 BFGS: 241 12:46:19 -612.379169 19.610030 BFGS: 242 12:46:20 -613.041644 19.417158 BFGS: 243 12:46:20 -613.815565 19.474043 BFGS: 244 12:46:20 -614.698287 19.108326 BFGS: 245 12:46:21 -615.523068 19.249653 BFGS: 246 12:46:21 -616.419676 18.996515 BFGS: 247 12:46:21 -617.331026 19.245697 BFGS: 248 12:46:21 -618.321491 19.320462 BFGS: 249 12:46:21 -619.339687 19.763158 BFGS: 250 12:46:21 -620.411495 20.322371 BFGS: 251 12:46:22 -621.437644 21.119595 BFGS: 252 12:46:22 -622.485173 22.016194 BFGS: 253 12:46:22 -623.484329 23.099856 BFGS: 254 12:46:22 -624.501613 24.095227 BFGS: 255 12:46:22 -625.465124 25.429804 BFGS: 256 12:46:22 -626.456514 26.354853 BFGS: 257 12:46:22 -627.409135 27.869128 BFGS: 258 12:46:22 -628.394674 28.747824 BFGS: 259 12:46:22 -629.217134 30.220065 BFGS: 260 12:46:22 -630.032230 30.773849 BFGS: 261 12:46:22 -630.710979 32.012518 BFGS: 262 12:46:22 -631.451355 32.535099 BFGS: 263 12:46:22 -632.064933 33.352572 BFGS: 264 12:46:22 -632.753243 33.956970 BFGS: 265 12:46:22 -633.352179 34.436574 BFGS: 266 12:46:23 -633.990916 34.982333 BFGS: 267 12:46:23 -634.588612 35.243535 BFGS: 268 12:46:23 -635.203689 35.699916 BFGS: 269 12:46:23 -635.787972 35.727612 BFGS: 270 12:46:23 -636.387824 36.139135 BFGS: 271 12:46:23 -636.962716 36.039276 BFGS: 272 12:46:23 -637.546619 36.310723 BFGS: 273 12:46:23 -638.104403 36.146264 BFGS: 274 12:46:23 -638.673878 36.290945 BFGS: 275 12:46:23 -639.226553 36.141482 BFGS: 276 12:46:23 -639.781723 36.110363 BFGS: 277 12:46:23 -640.327079 35.951749 BFGS: 278 12:46:23 -640.866175 35.778050 BFGS: 279 12:46:24 -641.402065 35.581682 BFGS: 280 12:46:24 -641.926562 35.295070 BFGS: 281 12:46:24 -642.456227 35.024923 BFGS: 282 12:46:24 -642.976636 34.632432 BFGS: 283 12:46:25 -643.498449 34.258129 BFGS: 284 12:46:25 -644.025333 33.766604 BFGS: 285 12:46:25 -644.573773 33.298436 BFGS: 286 12:46:26 -645.102006 32.709024 BFGS: 287 12:46:26 -647.020582 34.876975 BFGS: 288 12:46:26 -647.799246 34.193117 BFGS: 289 12:46:26 -648.548174 33.630992 BFGS: 290 12:46:26 -649.298734 33.117294 BFGS: 291 12:46:26 -650.049766 32.599465 BFGS: 292 12:46:26 -650.800462 32.029005 BFGS: 293 12:46:26 -651.540388 31.375980 BFGS: 294 12:46:27 -652.252632 30.491456 BFGS: 295 12:46:27 -652.936802 29.329701 BFGS: 296 12:46:27 -654.173975 29.135364 BFGS: 297 12:46:27 -655.288633 28.829967 BFGS: 298 12:46:27 -656.462222 28.656883 BFGS: 299 12:46:27 -657.695467 28.511304 BFGS: 300 12:46:27 -658.972684 28.455027 BFGS: 301 12:46:27 -660.303114 28.420564 BFGS: 302 12:46:27 -661.691696 28.503231 BFGS: 303 12:46:28 -663.152764 28.635538 BFGS: 304 12:46:28 -664.699620 28.938846 BFGS: 305 12:46:28 -666.357552 29.367059 BFGS: 306 12:46:28 -668.023081 30.056647 BFGS: 307 12:46:28 -669.621730 30.917491 BFGS: 308 12:46:28 -671.125065 32.034156 BFGS: 309 12:46:28 -672.555068 33.250278 BFGS: 310 12:46:28 -673.898463 34.685696 BFGS: 311 12:46:28 -675.206128 35.879984 BFGS: 312 12:46:28 -676.349067 37.030002 BFGS: 313 12:46:28 -677.372811 37.563941 BFGS: 314 12:46:28 -678.359307 38.363607 BFGS: 315 12:46:28 -679.330532 39.620763 BFGS: 316 12:46:28 -680.302763 40.681043 BFGS: 317 12:46:28 -681.278415 41.480904 BFGS: 318 12:46:28 -682.253375 41.899862 BFGS: 319 12:46:28 -683.210968 41.887280 BFGS: 320 12:46:29 -684.179105 41.340538 BFGS: 321 12:46:29 -685.162886 40.950301 BFGS: 322 12:46:29 -686.070830 39.771016 BFGS: 323 12:46:29 -686.834967 39.621163 BFGS: 324 12:46:29 -687.514359 38.604926 BFGS: 325 12:46:29 -688.113268 38.284620 BFGS: 326 12:46:29 -688.681522 38.006937 BFGS: 327 12:46:29 -689.212261 37.510600 BFGS: 328 12:46:29 -689.723392 37.442901 BFGS: 329 12:46:29 -690.223193 37.090486 BFGS: 330 12:46:29 -690.704689 37.240252 BFGS: 331 12:46:29 -691.185139 36.759580 BFGS: 332 12:46:29 -691.656513 36.911273 BFGS: 333 12:46:29 -692.121731 36.668293 BFGS: 334 12:46:29 -692.597073 36.567499 BFGS: 335 12:46:29 -693.053316 36.614652 BFGS: 336 12:46:29 -693.528449 36.256066 BFGS: 337 12:46:29 -693.985989 36.475120 BFGS: 338 12:46:29 -694.463616 36.014684 BFGS: 339 12:46:29 -694.926247 36.267805 BFGS: 340 12:46:29 -695.405204 35.874203 BFGS: 341 12:46:30 -695.879207 35.981859 BFGS: 342 12:46:30 -696.361688 35.745405 BFGS: 343 12:46:30 -696.846048 35.673745 BFGS: 344 12:46:30 -697.333405 35.567392 BFGS: 345 12:46:30 -697.829125 35.383197 BFGS: 346 12:46:30 -698.326433 35.342162 BFGS: 347 12:46:30 -698.832075 35.047680 BFGS: 348 12:46:30 -699.340485 35.104896 BFGS: 349 12:46:30 -699.856596 34.740518 BFGS: 350 12:46:30 -700.377756 34.750267 BFGS: 351 12:46:30 -700.903846 34.478916 BFGS: 352 12:46:30 -701.438180 34.387692 BFGS: 353 12:46:30 -701.976376 34.186896 BFGS: 354 12:46:30 -702.522312 34.040135 BFGS: 355 12:46:30 -703.075832 33.871428 BFGS: 356 12:46:30 -703.634508 33.693360 BFGS: 357 12:46:30 -704.202221 33.534401 BFGS: 358 12:46:30 -704.774746 33.348957 BFGS: 359 12:46:31 -705.357954 33.167102 BFGS: 360 12:46:31 -705.943755 33.015071 BFGS: 361 12:46:31 -706.542695 32.801082 BFGS: 362 12:46:32 -707.143227 32.661160 BFGS: 363 12:46:32 -707.756196 32.445822 BFGS: 364 12:46:32 -708.372051 32.314486 BFGS: 365 12:46:33 -708.998732 32.093528 BFGS: 366 12:46:33 -709.629052 31.969630 BFGS: 367 12:46:33 -710.268421 31.744247 BFGS: 368 12:46:33 -710.911988 31.618748 BFGS: 369 12:46:33 -711.562318 31.396056 BFGS: 370 12:46:33 -712.218508 31.280015 BFGS: 371 12:46:34 -712.878692 31.046127 BFGS: 372 12:46:34 -713.544968 30.934743 BFGS: 373 12:46:34 -714.209800 30.721141 BFGS: 374 12:46:34 -714.883601 30.606378 BFGS: 375 12:46:34 -715.553029 30.415747 BFGS: 376 12:46:34 -716.229780 30.278912 BFGS: 377 12:46:34 -716.902159 30.126367 BFGS: 378 12:46:34 -717.579593 29.980018 BFGS: 379 12:46:34 -718.253569 29.842073 BFGS: 380 12:46:34 -718.927626 29.698852 BFGS: 381 12:46:34 -719.600156 29.575373 BFGS: 382 12:46:34 -720.269012 29.440984 BFGS: 383 12:46:34 -720.937589 29.301925 BFGS: 384 12:46:34 -721.597155 29.209626 BFGS: 385 12:46:35 -722.261069 29.067456 BFGS: 386 12:46:35 -722.908462 28.980820 BFGS: 387 12:46:35 -723.560591 28.831247 BFGS: 388 12:46:35 -724.191869 28.775635 BFGS: 389 12:46:35 -724.826236 28.646187 BFGS: 390 12:46:35 -725.442449 28.570961 BFGS: 391 12:46:35 -726.054532 28.487384 BFGS: 392 12:46:35 -726.654336 28.371923 BFGS: 393 12:46:36 -727.242875 28.324447 BFGS: 394 12:46:36 -727.819958 28.212764 BFGS: 395 12:46:36 -728.381871 28.184793 BFGS: 396 12:46:36 -728.933743 28.073479 BFGS: 397 12:46:36 -729.466915 28.050641 BFGS: 398 12:46:36 -729.989723 27.952407 BFGS: 399 12:46:36 -730.492072 27.911404 BFGS: 400 12:46:36 -730.982548 27.849712 BFGS: 401 12:46:36 -731.454157 27.775674 BFGS: 402 12:46:36 -731.912405 27.723557 BFGS: 403 12:46:36 -732.351586 27.637466 BFGS: 404 12:46:36 -732.775194 27.610057 BFGS: 405 12:46:36 -733.177202 27.484545 BFGS: 406 12:46:36 -733.564092 27.492124 BFGS: 407 12:46:36 -733.929978 27.352004 BFGS: 408 12:46:36 -734.279216 27.350715 BFGS: 409 12:46:36 -734.609418 27.202831 BFGS: 410 12:46:36 -734.921580 27.186859 BFGS: 411 12:46:36 -735.218176 27.031387 BFGS: 412 12:46:37 -735.497261 26.989040 BFGS: 413 12:46:37 -735.762824 26.817495 BFGS: 414 12:46:37 -736.013450 26.737372 BFGS: 415 12:46:37 -736.253505 26.526398 BFGS: 416 12:46:37 -736.480479 26.414201 BFGS: 417 12:46:37 -736.700966 26.128180 BFGS: 418 12:46:37 -736.913394 26.199024 BFGS: 419 12:46:37 -737.123273 26.098011 BFGS: 420 12:46:37 -737.332784 26.271422 BFGS: 421 12:46:37 -737.550249 25.909523 BFGS: 422 12:46:37 -737.789435 25.711781 BFGS: 423 12:46:37 -738.078867 24.709794 BFGS: 424 12:46:37 -738.483228 23.389495 BFGS: 425 12:46:37 -739.112604 20.718696 BFGS: 426 12:46:37 -740.249446 18.575420 BFGS: 427 12:46:37 -741.755300 15.221418 BFGS: 428 12:46:37 -743.033951 11.543004 BFGS: 429 12:46:37 -744.100161 6.357343 BFGS: 430 12:46:37 -744.554362 4.859088 BFGS: 431 12:46:38 -744.736628 4.082909 BFGS: 432 12:46:38 -744.793126 6.379895 BFGS: 433 12:46:38 -744.829831 4.591715 BFGS: 434 12:46:38 -744.867587 2.896694 BFGS: 435 12:46:38 -744.894085 2.068375 BFGS: 436 12:46:38 -744.915346 1.967349 BFGS: 437 12:46:38 -744.924262 1.598848 BFGS: 438 12:46:38 -744.929681 1.304185 BFGS: 439 12:46:38 -744.933751 1.318716 BFGS: 440 12:46:38 -744.937175 1.365647 BFGS: 441 12:46:38 -744.940162 1.532108 BFGS: 442 12:46:38 -744.942124 1.464932 BFGS: 443 12:46:38 -744.943318 1.405659 BFGS: 444 12:46:38 -744.944022 1.234898 BFGS: 445 12:46:38 -744.944444 1.126403 BFGS: 446 12:46:38 -744.944676 1.041023 BFGS: 447 12:46:38 -744.944818 0.981505 BFGS: 448 12:46:38 -744.944913 0.981287 BFGS: 449 12:46:38 -744.945110 1.032766 BFGS: 450 12:46:39 -744.945448 1.091614 BFGS: 451 12:46:39 -744.946354 1.250411 BFGS: 452 12:46:39 -744.948339 1.544095 BFGS: 453 12:46:39 -744.953130 1.968025 BFGS: 454 12:46:39 -744.964639 2.508878 BFGS: 455 12:46:39 -744.994196 3.303976 BFGS: 456 12:46:39 -745.043151 4.005087 BFGS: 457 12:46:39 -745.099516 4.546226 BFGS: 458 12:46:39 -745.160382 5.051585 BFGS: 459 12:46:39 -745.244573 5.416910 BFGS: 460 12:46:39 -745.357627 5.638561 BFGS: 461 12:46:39 -745.501440 5.702085 BFGS: 462 12:46:39 -745.667570 5.698299 BFGS: 463 12:46:39 -745.854726 5.634305 BFGS: 464 12:46:39 -746.061826 5.541795 BFGS: 465 12:46:39 -746.290093 5.426436 BFGS: 466 12:46:39 -746.540591 5.313872 BFGS: 467 12:46:39 -746.813658 5.181253 BFGS: 468 12:46:39 -747.112454 5.064242 BFGS: 469 12:46:40 -747.440320 4.954897 BFGS: 470 12:46:40 -747.801000 4.881429 BFGS: 471 12:46:40 -748.199766 4.807142 BFGS: 472 12:46:40 -748.641425 4.775293 BFGS: 473 12:46:40 -749.130961 4.759049 BFGS: 474 12:46:40 -749.675773 4.934830 BFGS: 475 12:46:40 -750.284395 5.683630 BFGS: 476 12:46:40 -750.966181 6.508628 BFGS: 477 12:46:40 -751.729603 7.379225 BFGS: 478 12:46:40 -752.584636 8.312072 BFGS: 479 12:46:40 -753.536696 9.203666 BFGS: 480 12:46:40 -754.590723 10.007948 BFGS: 481 12:46:40 -755.746290 10.591226 BFGS: 482 12:46:40 -756.980081 10.625467 BFGS: 483 12:46:40 -758.191455 9.905280 BFGS: 484 12:46:40 -759.280024 9.837269 BFGS: 485 12:46:40 -760.198277 9.565230 BFGS: 486 12:46:40 -760.934417 8.608051 BFGS: 487 12:46:40 -761.510306 6.770308 BFGS: 488 12:46:41 -761.939013 4.896392 BFGS: 489 12:46:41 -762.211987 3.723892 BFGS: 490 12:46:41 -762.306054 3.350133 BFGS: 491 12:46:41 -762.314599 2.836923 BFGS: 492 12:46:41 -762.326852 2.182396 BFGS: 493 12:46:41 -762.327836 1.964586 BFGS: 494 12:46:41 -762.328461 1.926600 BFGS: 495 12:46:41 -762.328652 1.838607 BFGS: 496 12:46:41 -762.328792 1.833144 BFGS: 497 12:46:41 -762.328883 1.830637 BFGS: 498 12:46:41 -762.329326 1.811617 BFGS: 499 12:46:41 -762.330221 1.782525 BFGS: 500 12:46:41 -762.332737 1.860748 BFGS: 501 12:46:41 -762.338858 2.243258 BFGS: 502 12:46:41 -762.352887 2.676570 BFGS: 503 12:46:41 -762.371545 2.837588 BFGS: 504 12:46:41 -762.391746 2.761305 BFGS: 505 12:46:41 -762.412496 2.522595 BFGS: 506 12:46:41 -762.432339 2.159720 BFGS: 507 12:46:41 -762.449794 1.696697 BFGS: 508 12:46:42 -762.463378 1.146637 BFGS: 509 12:46:42 -762.471624 0.508104 BFGS: 510 12:46:42 -762.473321 0.073204 BFGS: 511 12:46:42 -762.473352 0.032760 BFGS: 512 12:46:42 -762.473363 0.001291 BFGS: 513 12:46:42 -762.473363 0.000324 BFGS: 514 12:46:42 -762.473363 0.000115 BFGS: 515 12:46:42 -762.473363 0.000043 BFGS: 516 12:46:42 -762.473363 0.000007 BFGS: 517 12:46:42 -762.473363 0.000002 BFGS: 518 12:46:42 -762.473363 0.000001 BFGS: 519 12:46:42 -762.473363 0.000000 BFGS: 520 12:46:42 -762.473363 0.000000 BFGS: 521 12:46:42 -762.473363 0.000000 BFGS: 522 12:46:42 -762.473363 0.000000 BFGS: 523 12:46:42 -762.473363 0.000000 Minimization converged after 523 steps. Maximum force component: 4.745917619617889e-09 eV/Angstrom Maximum stress component: 3.648125177126519e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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'] basis = [[4.89456575e-30 6.79854659e-30 1.42491747e-01] [4.86385254e-30 1.12229975e-29 3.46049247e-01] [6.30546642e-30 2.15826876e-29 6.21631518e-01] [0.00000000e+00 3.84171839e-29 7.06658646e-03] [6.00596291e-29 4.83452202e-29 8.37660938e-01] [3.33333333e-01 6.66666667e-01 9.06268336e-01] [3.33333333e-01 6.66666667e-01 1.21684067e-01] [3.33333333e-01 6.66666667e-01 3.25211764e-01] [3.33333333e-01 6.66666667e-01 4.25978523e-01] [3.33333333e-01 6.66666667e-01 7.22495380e-01] [6.66666667e-01 3.33333333e-01 5.41678852e-01] [6.66666667e-01 3.33333333e-01 6.42527911e-01] [6.66666667e-01 3.33333333e-01 9.27119012e-01] [6.66666667e-01 3.33333333e-01 2.56604582e-01] [3.07392779e-29 3.75538764e-29 9.61335716e-01] [4.85666098e-30 3.06474164e-29 7.57519060e-01] [3.43773434e-30 3.88488376e-30 5.06649376e-01] [0.00000000e+00 4.74819127e-30 2.91149498e-01] [4.27779833e-31 1.07913438e-31 8.76209202e-02] [3.33333333e-01 6.66666667e-01 4.20938489e-02] [3.33333333e-01 6.66666667e-01 2.22034841e-01] [3.33333333e-01 6.66666667e-01 3.80248940e-01] [3.33333333e-01 6.66666667e-01 6.76764990e-01] [3.33333333e-01 6.66666667e-01 8.03088809e-01] [6.66666667e-01 3.33333333e-01 1.76565881e-01] [6.66666667e-01 3.33333333e-01 4.61009672e-01] [6.66666667e-01 3.33333333e-01 5.87410800e-01] [6.66666667e-01 3.33333333e-01 8.72205641e-01]] cellpar = Cell([[2.110251813179522, 2.912015307884935e-17, -4.722453982054169e-15], [-1.055125906589761, 1.827531678595616, 1.0512813879836512e-16], [-3.427411628767568e-14, -6.104368886385729e-15, 39.03419886226195]]) forces = [[-3.14059140e-24 -5.59352960e-25 3.57676528e-09] [-2.41506696e-24 -4.30133908e-25 2.75047803e-09] [ 8.43662444e-25 1.50257571e-25 -9.60817414e-10] [ 6.51025425e-27 1.15950454e-27 -7.41441609e-12] [-1.84281952e-25 -3.28214155e-26 2.09875531e-10] [ 8.81568054e-26 1.57011097e-26 -1.00400262e-10] [ 4.16716974e-24 7.42191020e-25 -4.74591762e-09] [ 1.26239661e-24 2.24838316e-25 -1.43772169e-09] [-1.61652712e-26 -2.87910498e-27 1.84103481e-11] [-1.61409471e-24 -2.87477274e-25 1.83826458e-09] [-3.30009674e-25 -5.87576151e-26 3.75822093e-10] [-1.19963658e-24 -2.13660482e-25 1.36624537e-09] [ 1.43050698e-24 2.54779503e-25 -1.62917969e-09] [ 5.76026487e-25 1.02592818e-25 -6.56026614e-10] [-5.06233664e-25 -9.01624130e-26 5.76540773e-10] [ 8.67273829e-25 1.54465234e-25 -9.87723179e-10] [ 7.05005615e-26 1.25564560e-26 -8.02918714e-11] [-7.85848134e-25 -1.39962964e-25 8.94988862e-10] [-2.52927437e-24 -4.50474745e-25 2.88054688e-09] [ 1.25783580e-25 2.24026016e-26 -1.43252746e-10] [-5.17805346e-25 -9.21878804e-26 5.89689228e-10] [ 1.99184891e-24 3.54756936e-25 -2.26848230e-09] [ 1.58286547e-24 2.81915212e-25 -1.80269814e-09] [ 2.55866796e-26 4.55709871e-27 -2.91402273e-11] [ 1.45768304e-24 2.59619677e-25 -1.66013003e-09] [-2.47926565e-25 -4.41565998e-26 2.82358018e-10] [-7.39167030e-25 -1.31648857e-25 8.41824560e-10] [-2.69864653e-25 -4.80640661e-26 3.07344190e-10]] stress = [ 2.70496032e-11 2.70496032e-11 3.64812518e-11 6.16949461e-26 8.38643020e-26 -5.25417687e-27] energy per atom = -27.2311915494348 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0