element(s): ['C', 'Si'] AFLOW prototype label: AB_hP20_156_4a3b3c_4a3b3c 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0941', '8.1799231', '0.27491466', '0.4748928', '0.67489327', '0.87501291', '0.80001665', '0.59995858', '0.39995549', '0.19990981', '0.17501274', '0.57517517', '0.9749142', '0.89991171', '0.49997354', '0.10001454', '0.77517566', '0.37517381', '0.075175348', '0.29997456', '0.99997257', '0.69997199'] 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.27491466] [0. 0. 0.4748928 ] [0. 0. 0.67489327] [0. 0. 0.87501291] [0.33333333 0.66666667 0.17501274] [0.33333333 0.66666667 0.57517517] [0.33333333 0.66666667 0.9749142 ] [0.66666667 0.33333333 0.77517566] [0.66666667 0.33333333 0.37517381] [0.66666667 0.33333333 0.07517535] [0. 0. 0.80001665] [0. 0. 0.59995858] [0. 0. 0.39995549] [0. 0. 0.19990981] [0.33333333 0.66666667 0.89991171] [0.33333333 0.66666667 0.49997354] [0.33333333 0.66666667 0.10001454] [0.66666667 0.33333333 0.29997456] [0.66666667 0.33333333 0.99997257] [0.66666667 0.33333333 0.69997199]] spacegroup = 156 cell = [[3.0941, 0, 0], [-1.54705, 2.6795692018494, 0], [0, 0, 25.3095]] ========================================= Step Time Energy fmax BFGS: 0 15:27:48 -269.444269 12.1596 BFGS: 1 15:27:48 -271.169294 11.7577 BFGS: 2 15:27:48 -272.880166 11.6086 BFGS: 3 15:27:48 -274.517780 11.1847 BFGS: 4 15:27:48 -276.133561 10.9573 BFGS: 5 15:27:48 -277.670804 10.5526 BFGS: 6 15:27:48 -279.164791 10.2194 BFGS: 7 15:27:48 -280.586532 9.7732 BFGS: 8 15:27:48 -281.953370 9.3745 BFGS: 9 15:27:48 -283.244301 8.8927 BFGS: 10 15:27:48 -284.466981 8.4108 BFGS: 11 15:27:48 -285.613640 7.9149 BFGS: 12 15:27:49 -286.675944 7.3350 BFGS: 13 15:27:49 -287.658192 6.7889 BFGS: 14 15:27:49 -288.547802 6.1892 BFGS: 15 15:27:49 -289.355238 5.5559 BFGS: 16 15:27:49 -290.069834 4.8900 BFGS: 17 15:27:49 -290.678327 4.2272 BFGS: 18 15:27:49 -291.177923 3.4380 BFGS: 19 15:27:49 -291.577577 2.6823 BFGS: 20 15:27:49 -291.858929 2.0012 BFGS: 21 15:27:49 -292.027274 1.1310 BFGS: 22 15:27:49 -292.089427 1.2672 BFGS: 23 15:27:49 -292.070317 2.2672 BFGS: 24 15:27:49 -292.088123 1.5860 BFGS: 25 15:27:49 -292.086146 1.4046 BFGS: 26 15:27:49 -292.103786 0.8746 BFGS: 27 15:27:49 -292.090185 1.8207 BFGS: 28 15:27:49 -292.111715 0.7021 BFGS: 29 15:27:49 -292.113726 0.9680 BFGS: 30 15:27:49 -292.122523 1.0043 BFGS: 31 15:27:49 -292.161713 1.1229 BFGS: 32 15:27:49 -292.203611 1.9515 BFGS: 33 15:27:49 -292.249255 2.9538 BFGS: 34 15:27:49 -291.358112 10.2036 BFGS: 35 15:27:49 -292.148059 5.6398 BFGS: 36 15:27:49 -292.316392 2.7014 BFGS: 37 15:27:49 -292.367437 1.5096 BFGS: 38 15:27:49 -292.408302 1.6516 BFGS: 39 15:27:49 -292.494948 2.3229 BFGS: 40 15:27:49 -292.639880 3.8832 BFGS: 41 15:27:49 -292.624348 6.6927 BFGS: 42 15:27:49 -292.834208 4.9171 BFGS: 43 15:27:50 -292.988050 4.2892 BFGS: 44 15:27:50 -293.139825 3.8380 BFGS: 45 15:27:50 -293.289041 3.2588 BFGS: 46 15:27:50 -293.611629 3.2488 BFGS: 47 15:27:50 -293.938165 3.3157 BFGS: 48 15:27:50 -294.213938 3.0874 BFGS: 49 15:27:50 -294.410364 2.9217 BFGS: 50 15:27:50 -294.743973 3.3579 BFGS: 51 15:27:50 -295.090487 3.7708 BFGS: 52 15:27:50 -295.413076 4.3111 BFGS: 53 15:27:50 -295.795185 4.8215 BFGS: 54 15:27:50 -296.167609 5.1475 BFGS: 55 15:27:50 -296.562282 5.4679 BFGS: 56 15:27:50 -296.972693 5.7699 BFGS: 57 15:27:50 -297.402743 6.0775 BFGS: 58 15:27:50 -297.852924 6.3932 BFGS: 59 15:27:50 -298.322066 6.7118 BFGS: 60 15:27:50 -298.813134 7.0388 BFGS: 61 15:27:50 -299.327245 7.3855 BFGS: 62 15:27:50 -299.863451 7.7404 BFGS: 63 15:27:50 -300.423002 8.0986 BFGS: 64 15:27:50 -301.009459 8.4730 BFGS: 65 15:27:50 -301.623266 8.8496 BFGS: 66 15:27:50 -302.268754 9.2454 BFGS: 67 15:27:50 -302.947290 9.6514 BFGS: 68 15:27:50 -303.664216 10.0761 BFGS: 69 15:27:50 -304.424281 10.5256 BFGS: 70 15:27:50 -305.234154 10.9945 BFGS: 71 15:27:50 -306.101789 11.4904 BFGS: 72 15:27:50 -307.037232 12.0216 BFGS: 73 15:27:50 -308.051951 12.5781 BFGS: 74 15:27:50 -309.159607 13.1867 BFGS: 75 15:27:51 -310.373957 13.8007 BFGS: 76 15:27:51 -311.706536 14.4408 BFGS: 77 15:27:51 -313.169025 15.0755 BFGS: 78 15:27:51 -314.767957 15.6920 BFGS: 79 15:27:51 -316.501189 16.2585 BFGS: 80 15:27:51 -318.358795 16.7674 BFGS: 81 15:27:51 -320.316593 17.2086 BFGS: 82 15:27:51 -322.307235 17.5301 BFGS: 83 15:27:51 -323.828608 17.7028 BFGS: 84 15:27:51 -325.079474 17.8399 BFGS: 85 15:27:51 -326.210695 17.9517 BFGS: 86 15:27:51 -327.293976 18.0469 BFGS: 87 15:27:51 -328.359303 18.1130 BFGS: 88 15:27:51 -329.419048 18.1615 BFGS: 89 15:27:51 -330.476475 18.1977 BFGS: 90 15:27:51 -331.531217 18.2092 BFGS: 91 15:27:51 -332.584617 18.2028 BFGS: 92 15:27:51 -333.637061 18.1819 BFGS: 93 15:27:51 -334.689053 18.1516 BFGS: 94 15:27:51 -335.740914 18.1080 BFGS: 95 15:27:51 -336.793347 18.0480 BFGS: 96 15:27:51 -337.847851 17.9747 BFGS: 97 15:27:51 -338.903476 17.8752 BFGS: 98 15:27:51 -339.962534 17.7657 BFGS: 99 15:27:51 -341.023864 17.6270 BFGS: 100 15:27:51 -342.089369 17.4865 BFGS: 101 15:27:51 -343.155409 17.3164 BFGS: 102 15:27:51 -344.222355 17.1297 BFGS: 103 15:27:51 -345.289014 16.9234 BFGS: 104 15:27:51 -346.356170 16.7191 BFGS: 105 15:27:51 -347.420458 16.4863 BFGS: 106 15:27:51 -348.484591 16.2522 BFGS: 107 15:27:52 -349.546261 16.0063 BFGS: 108 15:27:52 -350.607569 15.7423 BFGS: 109 15:27:52 -351.667933 15.4494 BFGS: 110 15:27:52 -352.733875 15.3369 BFGS: 111 15:27:52 -353.795150 16.1028 BFGS: 112 15:27:52 -354.857169 16.6770 BFGS: 113 15:27:52 -355.918718 17.4467 BFGS: 114 15:27:52 -356.981831 18.0153 BFGS: 115 15:27:52 -358.045072 18.7903 BFGS: 116 15:27:52 -359.110580 19.4283 BFGS: 117 15:27:52 -360.178123 20.5019 BFGS: 118 15:27:52 -361.247110 21.7779 BFGS: 119 15:27:52 -362.321612 22.9111 BFGS: 120 15:27:52 -363.398662 24.2556 BFGS: 121 15:27:52 -364.481978 25.4595 BFGS: 122 15:27:52 -365.569220 26.8836 BFGS: 123 15:27:52 -366.663908 28.1528 BFGS: 124 15:27:52 -367.763181 29.6647 BFGS: 125 15:27:52 -368.871081 30.9985 BFGS: 126 15:27:52 -369.983202 32.6153 BFGS: 127 15:27:52 -371.106593 33.9941 BFGS: 128 15:27:52 -372.231207 35.7344 BFGS: 129 15:27:52 -373.370175 37.1351 BFGS: 130 15:27:52 -374.506709 39.0016 BFGS: 131 15:27:52 -375.660284 40.3911 BFGS: 132 15:27:52 -376.803799 42.3923 BFGS: 133 15:27:52 -377.967350 43.7256 BFGS: 134 15:27:52 -379.110350 45.8456 BFGS: 135 15:27:52 -380.277013 47.1649 BFGS: 136 15:27:52 -381.417709 49.3046 BFGS: 137 15:27:52 -382.579552 50.6289 BFGS: 138 15:27:53 -383.707967 52.7380 BFGS: 139 15:27:53 -384.859115 54.1261 BFGS: 140 15:27:53 -385.975098 56.1188 BFGS: 141 15:27:53 -387.118923 57.6306 BFGS: 142 15:27:53 -388.230626 59.4353 BFGS: 143 15:27:53 -389.379733 61.1283 BFGS: 144 15:27:53 -390.508197 62.6939 BFGS: 145 15:27:53 -391.684004 64.5986 BFGS: 146 15:27:53 -392.821990 65.9447 BFGS: 147 15:27:53 -393.919694 67.7354 BFGS: 148 15:27:53 -394.986905 68.8615 BFGS: 149 15:27:53 -396.026786 70.4598 BFGS: 150 15:27:53 -397.038455 71.3324 BFGS: 151 15:27:53 -398.008996 72.7256 BFGS: 152 15:27:53 -398.927791 73.0097 BFGS: 153 15:27:53 -399.777653 74.2150 BFGS: 154 15:27:53 -400.644354 73.5665 BFGS: 155 15:27:53 -401.750105 75.5475 BFGS: 156 15:27:53 -403.016072 74.2200 BFGS: 157 15:27:53 -404.535546 75.1665 BFGS: 158 15:27:53 -406.266379 73.3490 BFGS: 159 15:27:53 -408.259709 73.0817 BFGS: 160 15:27:53 -410.409577 71.2173 BFGS: 161 15:27:53 -412.557620 70.0504 BFGS: 162 15:27:53 -414.754688 68.2340 BFGS: 163 15:27:53 -416.977824 66.5244 BFGS: 164 15:27:53 -419.255053 64.5376 BFGS: 165 15:27:53 -421.584063 62.4483 BFGS: 166 15:27:53 -423.971965 60.2130 BFGS: 167 15:27:54 -426.311682 57.9734 BFGS: 168 15:27:54 -428.489961 55.8517 BFGS: 169 15:27:54 -430.542274 53.8378 BFGS: 170 15:27:54 -432.496368 51.9204 BFGS: 171 15:27:54 -434.373469 50.0771 BFGS: 172 15:27:54 -436.190156 48.3120 BFGS: 173 15:27:54 -437.959073 46.5649 BFGS: 174 15:27:54 -439.685471 44.8538 BFGS: 175 15:27:54 -441.374035 43.1508 BFGS: 176 15:27:54 -443.024677 41.4462 BFGS: 177 15:27:54 -444.638986 39.7226 BFGS: 178 15:27:54 -446.219424 37.9750 BFGS: 179 15:27:54 -447.769606 36.2042 BFGS: 180 15:27:54 -449.301191 34.4220 BFGS: 181 15:27:54 -450.821474 32.6518 BFGS: 182 15:27:54 -452.337503 30.8946 BFGS: 183 15:27:54 -453.853013 29.1653 BFGS: 184 15:27:54 -455.368660 27.4722 BFGS: 185 15:27:54 -456.885169 25.8093 BFGS: 186 15:27:54 -458.403291 24.1674 BFGS: 187 15:27:54 -459.925477 22.5283 BFGS: 188 15:27:54 -461.451414 20.8742 BFGS: 189 15:27:54 -462.986541 19.2407 BFGS: 190 15:27:54 -464.534850 18.0669 BFGS: 191 15:27:54 -466.099901 16.8495 BFGS: 192 15:27:54 -467.683880 15.5806 BFGS: 193 15:27:54 -469.157480 14.3622 BFGS: 194 15:27:55 -470.487558 13.2307 BFGS: 195 15:27:55 -471.697651 12.1725 BFGS: 196 15:27:55 -472.808435 11.1837 BFGS: 197 15:27:55 -473.835976 10.2335 BFGS: 198 15:27:55 -474.794855 9.3286 BFGS: 199 15:27:55 -475.694714 8.4662 BFGS: 200 15:27:55 -476.544284 7.6318 BFGS: 201 15:27:55 -477.351252 7.3470 BFGS: 202 15:27:55 -478.121025 7.4319 BFGS: 203 15:27:55 -478.859591 7.3636 BFGS: 204 15:27:55 -479.571865 7.1154 BFGS: 205 15:27:55 -480.260707 6.6664 BFGS: 206 15:27:55 -480.928765 5.9853 BFGS: 207 15:27:55 -481.573757 5.3996 BFGS: 208 15:27:55 -482.201681 6.1234 BFGS: 209 15:27:55 -482.812252 6.8663 BFGS: 210 15:27:55 -483.409023 7.5311 BFGS: 211 15:27:55 -483.997705 8.0062 BFGS: 212 15:27:55 -484.525500 8.0554 BFGS: 213 15:27:55 -485.012393 7.6843 BFGS: 214 15:27:55 -485.514433 7.2737 BFGS: 215 15:27:55 -486.069501 7.7519 BFGS: 216 15:27:55 -486.718047 7.9470 BFGS: 217 15:27:55 -487.515195 7.7424 BFGS: 218 15:27:55 -488.221435 7.2416 BFGS: 219 15:27:55 -488.862425 6.6561 BFGS: 220 15:27:56 -489.462813 6.5312 BFGS: 221 15:27:56 -490.029656 6.2359 BFGS: 222 15:27:56 -490.564316 5.7876 BFGS: 223 15:27:56 -491.064363 5.2547 BFGS: 224 15:27:56 -491.526478 5.5325 BFGS: 225 15:27:56 -491.943134 6.6724 BFGS: 226 15:27:56 -492.311587 7.9352 BFGS: 227 15:27:56 -492.631039 10.1981 BFGS: 228 15:27:56 -492.898969 12.3758 BFGS: 229 15:27:56 -493.153933 14.0414 BFGS: 230 15:27:56 -493.448555 15.2778 BFGS: 231 15:27:56 -493.798400 15.9528 BFGS: 232 15:27:56 -494.197056 16.3223 BFGS: 233 15:27:56 -494.642564 15.8853 BFGS: 234 15:27:56 -495.050176 15.5096 BFGS: 235 15:27:56 -495.423142 14.1440 BFGS: 236 15:27:56 -495.770508 12.7622 BFGS: 237 15:27:56 -496.169553 10.5501 BFGS: 238 15:27:56 -496.609496 7.6754 BFGS: 239 15:27:56 -497.016654 5.2781 BFGS: 240 15:27:56 -497.258702 3.4954 BFGS: 241 15:27:56 -497.392379 3.6992 BFGS: 242 15:27:56 -497.514949 3.3098 BFGS: 243 15:27:56 -497.673113 3.3917 BFGS: 244 15:27:57 -497.816426 3.8681 BFGS: 245 15:27:57 -497.957576 4.2938 BFGS: 246 15:27:57 -498.090993 4.6457 BFGS: 247 15:27:57 -498.219767 4.9827 BFGS: 248 15:27:57 -498.344052 5.3121 BFGS: 249 15:27:57 -498.462311 5.6347 BFGS: 250 15:27:57 -498.581270 5.9204 BFGS: 251 15:27:57 -498.709919 6.1747 BFGS: 252 15:27:57 -499.033279 5.9876 BFGS: 253 15:27:57 -499.234081 6.1990 BFGS: 254 15:27:57 -499.439857 6.2130 BFGS: 255 15:27:57 -499.859202 7.2623 BFGS: 256 15:27:57 -500.263844 8.1455 BFGS: 257 15:27:57 -500.674413 9.1443 BFGS: 258 15:27:57 -501.062072 10.2320 BFGS: 259 15:27:57 -501.730939 10.2003 BFGS: 260 15:27:57 -502.271263 11.0056 BFGS: 261 15:27:57 -502.865075 11.7293 BFGS: 262 15:27:57 -503.488054 12.4629 BFGS: 263 15:27:57 -504.134020 13.1693 BFGS: 264 15:27:57 -504.801358 13.8583 BFGS: 265 15:27:57 -505.486829 14.5365 BFGS: 266 15:27:57 -506.187095 15.1854 BFGS: 267 15:27:57 -506.901530 15.8477 BFGS: 268 15:27:58 -507.624163 16.4505 BFGS: 269 15:27:58 -508.354440 17.0559 BFGS: 270 15:27:58 -509.086491 17.5968 BFGS: 271 15:27:58 -509.819028 18.1130 BFGS: 272 15:27:58 -510.542631 18.5597 BFGS: 273 15:27:58 -511.257766 18.9631 BFGS: 274 15:27:58 -511.955506 19.3020 BFGS: 275 15:27:58 -512.640696 19.5854 BFGS: 276 15:27:58 -513.299797 19.7798 BFGS: 277 15:27:58 -513.957245 19.9083 BFGS: 278 15:27:58 -514.575876 19.9428 BFGS: 279 15:27:58 -515.215378 19.9141 BFGS: 280 15:27:58 -515.835587 19.7841 BFGS: 281 15:27:58 -516.480420 19.5648 BFGS: 282 15:27:58 -517.160109 19.2544 BFGS: 283 15:27:58 -517.853968 19.3364 BFGS: 284 15:27:58 -518.615690 19.7878 BFGS: 285 15:27:58 -519.378814 19.6643 BFGS: 286 15:27:58 -520.225932 20.0351 BFGS: 287 15:27:58 -521.055007 19.3208 BFGS: 288 15:27:58 -521.955517 19.3739 BFGS: 289 15:27:58 -522.843986 18.2265 BFGS: 290 15:27:58 -523.759893 17.9547 BFGS: 291 15:27:59 -524.645240 16.6865 BFGS: 292 15:27:59 -525.529752 15.7642 BFGS: 293 15:27:59 -526.364706 14.7474 BFGS: 294 15:27:59 -527.193272 13.5149 BFGS: 295 15:27:59 -527.960081 12.6185 BFGS: 296 15:27:59 -528.712835 11.5764 BFGS: 297 15:27:59 -529.422735 10.7693 BFGS: 298 15:27:59 -530.115004 10.0288 BFGS: 299 15:27:59 -530.778772 9.4095 BFGS: 300 15:27:59 -531.428060 9.6587 BFGS: 301 15:27:59 -532.054617 9.9958 BFGS: 302 15:27:59 -532.667154 10.2802 BFGS: 303 15:27:59 -533.259386 10.5607 BFGS: 304 15:27:59 -533.840281 10.7319 BFGS: 305 15:27:59 -534.402085 10.9950 BFGS: 306 15:27:59 -534.955961 11.0527 BFGS: 307 15:27:59 -535.493537 11.3128 BFGS: 308 15:27:59 -536.025315 11.3086 BFGS: 309 15:27:59 -536.547375 11.5226 BFGS: 310 15:27:59 -537.063078 11.5017 BFGS: 311 15:27:59 -537.572779 11.6718 BFGS: 312 15:27:59 -538.078605 11.6176 BFGS: 313 15:27:59 -538.580735 11.7616 BFGS: 314 15:28:00 -539.078504 11.6523 BFGS: 315 15:28:00 -539.573032 11.7490 BFGS: 316 15:28:00 -540.065365 11.6040 BFGS: 317 15:28:00 -540.556336 11.6613 BFGS: 318 15:28:00 -541.046125 11.5217 BFGS: 319 15:28:00 -541.535493 11.5291 BFGS: 320 15:28:00 -542.024245 11.6769 BFGS: 321 15:28:00 -542.515726 11.8782 BFGS: 322 15:28:00 -543.007572 12.0691 BFGS: 323 15:28:00 -543.502815 12.2385 BFGS: 324 15:28:00 -544.000562 12.4054 BFGS: 325 15:28:00 -544.506197 12.5646 BFGS: 326 15:28:00 -545.013342 12.7058 BFGS: 327 15:28:00 -545.532342 12.8504 BFGS: 328 15:28:00 -546.051028 12.9694 BFGS: 329 15:28:00 -546.585213 13.0950 BFGS: 330 15:28:00 -547.118858 13.2092 BFGS: 331 15:28:00 -547.674044 13.3191 BFGS: 332 15:28:00 -548.223832 13.4136 BFGS: 333 15:28:00 -548.800007 13.5031 BFGS: 334 15:28:00 -549.369682 13.5725 BFGS: 335 15:28:00 -549.962627 13.5724 BFGS: 336 15:28:00 -550.560069 13.5521 BFGS: 337 15:28:01 -551.166056 13.4468 BFGS: 338 15:28:01 -551.791498 13.1977 BFGS: 339 15:28:01 -552.388178 12.9197 BFGS: 340 15:28:01 -553.010270 12.2078 BFGS: 341 15:28:01 -553.574035 11.5049 BFGS: 342 15:28:01 -554.122914 10.1400 BFGS: 343 15:28:01 -554.586081 8.8892 BFGS: 344 15:28:01 -554.979364 7.0603 BFGS: 345 15:28:01 -555.280216 5.7854 BFGS: 346 15:28:01 -555.505477 4.9414 BFGS: 347 15:28:01 -555.675264 5.1977 BFGS: 348 15:28:01 -555.805819 5.4866 BFGS: 349 15:28:01 -555.920711 5.6297 BFGS: 350 15:28:01 -556.026831 5.5820 BFGS: 351 15:28:01 -556.130563 5.5729 BFGS: 352 15:28:01 -556.237065 5.3362 BFGS: 353 15:28:01 -556.339685 5.2491 BFGS: 354 15:28:01 -556.441134 4.9835 BFGS: 355 15:28:01 -556.536514 5.5714 BFGS: 356 15:28:01 -556.625719 5.8972 BFGS: 357 15:28:01 -556.711345 6.3001 BFGS: 358 15:28:01 -556.792144 6.6123 BFGS: 359 15:28:02 -556.872439 6.8853 BFGS: 360 15:28:02 -556.962966 7.2325 BFGS: 361 15:28:02 -557.078513 7.5226 BFGS: 362 15:28:02 -557.220356 7.9513 BFGS: 363 15:28:02 -557.400067 7.9347 BFGS: 364 15:28:02 -557.572361 8.0267 BFGS: 365 15:28:02 -557.833675 8.0695 BFGS: 366 15:28:02 -558.131928 8.4845 BFGS: 367 15:28:02 -558.471985 8.5842 BFGS: 368 15:28:02 -558.851649 9.1547 BFGS: 369 15:28:02 -559.231282 11.6234 BFGS: 370 15:28:02 -559.609819 14.7696 BFGS: 371 15:28:02 -559.985863 17.9613 BFGS: 372 15:28:02 -560.358035 21.1564 BFGS: 373 15:28:02 -560.723503 24.3276 BFGS: 374 15:28:02 -561.082201 27.4497 BFGS: 375 15:28:02 -561.431987 30.4793 BFGS: 376 15:28:02 -561.772877 33.4048 BFGS: 377 15:28:02 -562.106135 36.2135 BFGS: 378 15:28:02 -562.428917 38.8655 BFGS: 379 15:28:02 -562.739242 41.2769 BFGS: 380 15:28:02 -563.040333 43.4549 BFGS: 381 15:28:03 -563.330132 45.7487 BFGS: 382 15:28:03 -563.609023 48.0641 BFGS: 383 15:28:03 -563.878677 50.0337 BFGS: 384 15:28:03 -564.141947 51.5358 BFGS: 385 15:28:03 -564.400881 52.7801 BFGS: 386 15:28:03 -564.664640 53.1015 BFGS: 387 15:28:03 -564.942557 53.4456 BFGS: 388 15:28:03 -565.254496 52.1543 BFGS: 389 15:28:03 -565.601165 51.4471 BFGS: 390 15:28:03 -566.023624 47.9327 BFGS: 391 15:28:03 -566.523715 44.9160 BFGS: 392 15:28:03 -567.168557 38.5812 BFGS: 393 15:28:03 -568.007901 29.5914 BFGS: 394 15:28:03 -569.034609 12.1587 BFGS: 395 15:28:03 -569.364000 6.2068 BFGS: 396 15:28:03 -569.489031 7.3234 BFGS: 397 15:28:03 -569.570705 5.9145 BFGS: 398 15:28:03 -569.601293 5.7095 BFGS: 399 15:28:03 -569.623216 5.7750 BFGS: 400 15:28:03 -569.644678 6.0204 BFGS: 401 15:28:04 -569.670049 5.6526 BFGS: 402 15:28:04 -569.682777 5.2980 BFGS: 403 15:28:04 -569.688940 5.2657 BFGS: 404 15:28:04 -569.692116 4.9348 BFGS: 405 15:28:04 -569.694133 4.8674 BFGS: 406 15:28:04 -569.695479 4.8303 BFGS: 407 15:28:04 -569.696269 4.8373 BFGS: 408 15:28:04 -569.696708 4.8653 BFGS: 409 15:28:04 -569.697073 4.9293 BFGS: 410 15:28:04 -569.697251 4.9491 BFGS: 411 15:28:04 -569.697389 4.9817 BFGS: 412 15:28:04 -569.697437 5.0007 BFGS: 413 15:28:04 -569.697461 5.0193 BFGS: 414 15:28:04 -569.697463 5.0220 BFGS: 415 15:28:04 -569.697466 5.0255 BFGS: 416 15:28:04 -569.697467 5.0270 BFGS: 417 15:28:04 -569.697475 5.0317 BFGS: 418 15:28:04 -569.697490 5.0377 BFGS: 419 15:28:04 -569.697535 5.0468 BFGS: 420 15:28:05 -569.697645 5.0603 BFGS: 421 15:28:05 -569.697938 5.0802 BFGS: 422 15:28:05 -569.698698 5.1100 BFGS: 423 15:28:05 -569.700688 5.1534 BFGS: 424 15:28:05 -569.705896 5.4012 BFGS: 425 15:28:05 -569.712595 5.6509 BFGS: 426 15:28:05 -569.720248 5.8161 BFGS: 427 15:28:05 -569.728657 5.9319 BFGS: 428 15:28:05 -569.737620 6.0191 BFGS: 429 15:28:05 -569.746997 6.0861 BFGS: 430 15:28:05 -569.756693 6.1386 BFGS: 431 15:28:05 -569.766643 6.1802 BFGS: 432 15:28:05 -569.776797 6.2131 BFGS: 433 15:28:05 -569.787119 6.2389 BFGS: 434 15:28:05 -569.797582 6.2590 BFGS: 435 15:28:05 -569.808159 6.2741 BFGS: 436 15:28:05 -569.818815 6.2825 BFGS: 437 15:28:05 -569.829553 6.2899 BFGS: 438 15:28:05 -569.840358 6.2943 BFGS: 439 15:28:06 -569.851221 6.2958 BFGS: 440 15:28:06 -569.862132 6.2946 BFGS: 441 15:28:06 -569.873082 6.2912 BFGS: 442 15:28:06 -569.884063 6.2858 BFGS: 443 15:28:06 -569.895069 6.2785 BFGS: 444 15:28:06 -569.906093 6.2695 BFGS: 445 15:28:06 -569.917131 6.2590 BFGS: 446 15:28:06 -569.928176 6.2472 BFGS: 447 15:28:06 -569.939225 6.2341 BFGS: 448 15:28:06 -569.950272 6.2199 BFGS: 449 15:28:06 -569.961314 6.2047 BFGS: 450 15:28:06 -569.972348 6.1885 BFGS: 451 15:28:06 -569.983370 6.1715 BFGS: 452 15:28:06 -569.994376 6.1537 BFGS: 453 15:28:06 -570.005365 6.1352 BFGS: 454 15:28:06 -570.016334 6.1161 BFGS: 455 15:28:06 -570.027279 6.0964 BFGS: 456 15:28:06 -570.038200 6.0762 BFGS: 457 15:28:06 -570.049094 6.0554 BFGS: 458 15:28:07 -570.059960 6.0343 BFGS: 459 15:28:07 -570.070795 6.0127 BFGS: 460 15:28:07 -570.081599 5.9907 BFGS: 461 15:28:07 -570.092369 5.9684 BFGS: 462 15:28:07 -570.103105 5.9458 BFGS: 463 15:28:07 -570.113805 5.9229 BFGS: 464 15:28:07 -570.124469 5.8997 BFGS: 465 15:28:07 -570.135095 5.8763 BFGS: 466 15:28:07 -570.145683 5.8527 BFGS: 467 15:28:07 -570.156232 5.8289 BFGS: 468 15:28:07 -570.166740 5.8049 BFGS: 469 15:28:07 -570.177208 5.7807 BFGS: 470 15:28:07 -570.187635 5.7564 BFGS: 471 15:28:07 -570.198020 5.7319 BFGS: 472 15:28:07 -570.208362 5.7073 BFGS: 473 15:28:07 -570.218662 5.6826 BFGS: 474 15:28:07 -570.228919 5.6577 BFGS: 475 15:28:07 -570.239132 5.6327 BFGS: 476 15:28:08 -570.249301 5.6077 BFGS: 477 15:28:08 -570.259426 5.5825 BFGS: 478 15:28:08 -570.269506 5.5573 BFGS: 479 15:28:08 -570.279541 5.5320 BFGS: 480 15:28:08 -570.289531 5.5066 BFGS: 481 15:28:08 -570.299476 5.4812 BFGS: 482 15:28:08 -570.309376 5.4556 BFGS: 483 15:28:08 -570.319229 5.4301 BFGS: 484 15:28:08 -570.329037 5.4044 BFGS: 485 15:28:08 -570.338799 5.3787 BFGS: 486 15:28:08 -570.348514 5.3530 BFGS: 487 15:28:08 -570.358183 5.3272 BFGS: 488 15:28:08 -570.367805 5.3013 BFGS: 489 15:28:08 -570.377381 5.2755 BFGS: 490 15:28:08 -570.386910 5.2495 BFGS: 491 15:28:08 -570.396392 5.2236 BFGS: 492 15:28:08 -570.405827 5.1976 BFGS: 493 15:28:08 -570.415215 5.1715 BFGS: 494 15:28:08 -570.424556 5.1454 BFGS: 495 15:28:09 -570.433850 5.1193 BFGS: 496 15:28:09 -570.443096 5.0932 BFGS: 497 15:28:09 -570.452295 5.0670 BFGS: 498 15:28:09 -570.461446 5.0408 BFGS: 499 15:28:09 -570.470550 5.0145 BFGS: 500 15:28:09 -570.479606 4.9883 BFGS: 501 15:28:09 -570.488618 4.9620 BFGS: 502 15:28:09 -570.497595 4.9407 BFGS: 503 15:28:09 -570.506519 4.9147 BFGS: 504 15:28:09 -570.515395 4.8880 BFGS: 505 15:28:09 -570.524222 4.8615 BFGS: 506 15:28:09 -570.533001 4.8349 BFGS: 507 15:28:09 -570.541731 4.8084 BFGS: 508 15:28:09 -570.550414 4.7818 BFGS: 509 15:28:09 -570.559047 4.7552 BFGS: 510 15:28:09 -570.567633 4.7286 BFGS: 511 15:28:09 -570.576170 4.7020 BFGS: 512 15:28:09 -570.584658 4.6754 BFGS: 513 15:28:09 -570.593106 4.6488 BFGS: 514 15:28:10 -570.601519 4.6266 BFGS: 515 15:28:10 -570.609878 4.6014 BFGS: 516 15:28:10 -570.618188 4.5747 BFGS: 517 15:28:10 -570.626448 4.5480 BFGS: 518 15:28:10 -570.634659 4.5212 BFGS: 519 15:28:10 -570.642820 4.4943 BFGS: 520 15:28:10 -570.650933 4.4673 BFGS: 521 15:28:10 -570.658996 4.4404 BFGS: 522 15:28:10 -570.667009 4.4135 BFGS: 523 15:28:10 -570.674974 4.3865 BFGS: 524 15:28:10 -570.682890 4.3595 BFGS: 525 15:28:10 -570.690756 4.3325 BFGS: 526 15:28:10 -570.698573 4.3055 BFGS: 527 15:28:10 -570.706341 4.2785 BFGS: 528 15:28:10 -570.714060 4.2515 BFGS: 529 15:28:10 -570.721730 4.2245 BFGS: 530 15:28:10 -570.729350 4.1975 BFGS: 531 15:28:10 -570.736921 4.1704 BFGS: 532 15:28:11 -570.744443 4.1433 BFGS: 533 15:28:11 -570.751916 4.1163 BFGS: 534 15:28:11 -570.759340 4.0892 BFGS: 535 15:28:11 -570.766714 4.0620 BFGS: 536 15:28:11 -570.774039 4.0349 BFGS: 537 15:28:11 -570.781315 4.0078 BFGS: 538 15:28:11 -570.788541 3.9806 BFGS: 539 15:28:11 -570.795718 3.9534 BFGS: 540 15:28:11 -570.802845 3.9262 BFGS: 541 15:28:11 -570.809924 3.8990 BFGS: 542 15:28:11 -570.816952 3.8718 BFGS: 543 15:28:11 -570.823932 3.8446 BFGS: 544 15:28:11 -570.830861 3.8173 BFGS: 545 15:28:11 -570.837742 3.7900 BFGS: 546 15:28:11 -570.844572 3.7627 BFGS: 547 15:28:11 -570.851353 3.7354 BFGS: 548 15:28:11 -570.858085 3.7081 BFGS: 549 15:28:11 -570.864767 3.6808 BFGS: 550 15:28:11 -570.871399 3.6534 BFGS: 551 15:28:12 -570.877982 3.6260 BFGS: 552 15:28:12 -570.884515 3.5986 BFGS: 553 15:28:12 -570.890998 3.5712 BFGS: 554 15:28:12 -570.897431 3.5438 BFGS: 555 15:28:12 -570.903815 3.5163 BFGS: 556 15:28:12 -570.910149 3.4889 BFGS: 557 15:28:12 -570.916433 3.4614 BFGS: 558 15:28:12 -570.922667 3.4339 BFGS: 559 15:28:12 -570.928851 3.4064 BFGS: 560 15:28:12 -570.934986 3.3788 BFGS: 561 15:28:12 -570.941070 3.3513 BFGS: 562 15:28:12 -570.947105 3.3237 BFGS: 563 15:28:12 -570.953089 3.2962 BFGS: 564 15:28:12 -570.959023 3.2686 BFGS: 565 15:28:12 -570.964908 3.2409 BFGS: 566 15:28:12 -570.970742 3.2133 BFGS: 567 15:28:12 -570.976526 3.1857 BFGS: 568 15:28:12 -570.982260 3.1580 BFGS: 569 15:28:12 -570.987944 3.1303 BFGS: 570 15:28:13 -570.993578 3.1026 BFGS: 571 15:28:13 -570.999163 3.0749 BFGS: 572 15:28:13 -571.004715 3.0528 BFGS: 573 15:28:13 -571.010212 3.0270 BFGS: 574 15:28:13 -571.015657 2.9995 BFGS: 575 15:28:13 -571.021053 2.9719 BFGS: 576 15:28:13 -571.026398 2.9443 BFGS: 577 15:28:13 -571.031694 2.9166 BFGS: 578 15:28:13 -571.036939 2.8889 BFGS: 579 15:28:13 -571.042134 2.8612 BFGS: 580 15:28:13 -571.047279 2.8334 BFGS: 581 15:28:13 -571.052373 2.8056 BFGS: 582 15:28:13 -571.057418 2.7778 BFGS: 583 15:28:13 -571.062412 2.7500 BFGS: 584 15:28:13 -571.067355 2.7222 BFGS: 585 15:28:13 -571.072248 2.6943 BFGS: 586 15:28:13 -571.077091 2.6664 BFGS: 587 15:28:13 -571.081883 2.6385 BFGS: 588 15:28:13 -571.086625 2.6106 BFGS: 589 15:28:14 -571.091316 2.5826 BFGS: 590 15:28:14 -571.095957 2.5547 BFGS: 591 15:28:14 -571.100547 2.5267 BFGS: 592 15:28:14 -571.105086 2.4987 BFGS: 593 15:28:14 -571.109575 2.4707 BFGS: 594 15:28:14 -571.114013 2.4427 BFGS: 595 15:28:14 -571.118400 2.4146 BFGS: 596 15:28:14 -571.122736 2.3865 BFGS: 597 15:28:14 -571.127022 2.3585 BFGS: 598 15:28:14 -571.131257 2.3304 BFGS: 599 15:28:14 -571.135441 2.3022 BFGS: 600 15:28:14 -571.139574 2.2741 BFGS: 601 15:28:14 -571.143656 2.2460 BFGS: 602 15:28:14 -571.147688 2.2178 BFGS: 603 15:28:14 -571.151668 2.1896 BFGS: 604 15:28:14 -571.155597 2.1614 BFGS: 605 15:28:14 -571.159476 2.1332 BFGS: 606 15:28:14 -571.163303 2.1050 BFGS: 607 15:28:14 -571.167080 2.0768 BFGS: 608 15:28:14 -571.170805 2.0485 BFGS: 609 15:28:15 -571.174480 2.0203 BFGS: 610 15:28:15 -571.178103 1.9920 BFGS: 611 15:28:15 -571.181675 1.9637 BFGS: 612 15:28:15 -571.185197 1.9354 BFGS: 613 15:28:15 -571.188666 1.9071 BFGS: 614 15:28:15 -571.192085 1.8788 BFGS: 615 15:28:15 -571.195453 1.8504 BFGS: 616 15:28:15 -571.198769 1.8221 BFGS: 617 15:28:15 -571.202035 1.7937 BFGS: 618 15:28:15 -571.205248 1.7654 BFGS: 619 15:28:15 -571.208411 1.7370 BFGS: 620 15:28:15 -571.211523 1.7086 BFGS: 621 15:28:15 -571.214583 1.6802 BFGS: 622 15:28:15 -571.217592 1.6517 BFGS: 623 15:28:15 -571.220549 1.6233 BFGS: 624 15:28:15 -571.223455 1.5949 BFGS: 625 15:28:15 -571.226310 1.5664 BFGS: 626 15:28:15 -571.229114 1.5379 BFGS: 627 15:28:15 -571.231866 1.5095 BFGS: 628 15:28:16 -571.234567 1.4810 BFGS: 629 15:28:16 -571.237221 1.4499 BFGS: 630 15:28:16 -571.239821 1.4189 BFGS: 631 15:28:16 -571.242378 1.3907 BFGS: 632 15:28:16 -571.244886 1.3660 BFGS: 633 15:28:16 -571.247342 1.3410 BFGS: 634 15:28:16 -571.249747 1.3133 BFGS: 635 15:28:16 -571.252101 1.2859 BFGS: 636 15:28:16 -571.254405 1.2583 BFGS: 637 15:28:16 -571.256658 1.2306 BFGS: 638 15:28:16 -571.258869 1.2028 BFGS: 639 15:28:16 -571.261031 1.1782 BFGS: 640 15:28:16 -571.263142 1.1514 BFGS: 641 15:28:16 -571.265201 1.1236 BFGS: 642 15:28:16 -571.267209 1.0958 BFGS: 643 15:28:16 -571.269167 1.0678 BFGS: 644 15:28:16 -571.271073 1.0399 BFGS: 645 15:28:16 -571.272929 1.0119 BFGS: 646 15:28:16 -571.274733 0.9838 BFGS: 647 15:28:17 -571.276487 0.9557 BFGS: 648 15:28:17 -571.278189 0.9275 BFGS: 649 15:28:17 -571.279840 0.8993 BFGS: 650 15:28:17 -571.281440 0.8711 BFGS: 651 15:28:17 -571.282988 0.8428 BFGS: 652 15:28:17 -571.284485 0.8145 BFGS: 653 15:28:17 -571.285930 0.7861 BFGS: 654 15:28:17 -571.287325 0.7577 BFGS: 655 15:28:17 -571.288667 0.7292 BFGS: 656 15:28:17 -571.289958 0.7008 BFGS: 657 15:28:17 -571.291198 0.6723 BFGS: 658 15:28:17 -571.292386 0.6437 BFGS: 659 15:28:17 -571.293523 0.6152 BFGS: 660 15:28:17 -571.294608 0.5866 BFGS: 661 15:28:17 -571.295641 0.5580 BFGS: 662 15:28:17 -571.296622 0.5294 BFGS: 663 15:28:17 -571.297555 0.5007 BFGS: 664 15:28:17 -571.298446 0.4704 BFGS: 665 15:28:17 -571.299285 0.4399 BFGS: 666 15:28:17 -571.300069 0.4113 BFGS: 667 15:28:18 -571.300802 0.3836 BFGS: 668 15:28:18 -571.301483 0.3557 BFGS: 669 15:28:18 -571.302113 0.3280 BFGS: 670 15:28:18 -571.302692 0.3004 BFGS: 671 15:28:18 -571.303219 0.2727 BFGS: 672 15:28:18 -571.303695 0.2450 BFGS: 673 15:28:18 -571.304120 0.2173 BFGS: 674 15:28:18 -571.304493 0.1895 BFGS: 675 15:28:18 -571.304815 0.1617 BFGS: 676 15:28:18 -571.305086 0.1339 BFGS: 677 15:28:18 -571.305305 0.1060 BFGS: 678 15:28:18 -571.305473 0.0780 BFGS: 679 15:28:18 -571.305589 0.0500 BFGS: 680 15:28:18 -571.305653 0.0219 BFGS: 681 15:28:18 -571.305668 0.0005 BFGS: 682 15:28:18 -571.305668 0.0004 BFGS: 683 15:28:18 -571.305668 0.0003 BFGS: 684 15:28:18 -571.305668 0.0002 BFGS: 685 15:28:18 -571.305668 0.0001 BFGS: 686 15:28:18 -571.305668 0.0000 BFGS: 687 15:28:19 -571.305668 0.0000 BFGS: 688 15:28:19 -571.305668 0.0000 BFGS: 689 15:28:19 -571.305668 0.0000 BFGS: 690 15:28:19 -571.305668 0.0000 BFGS: 691 15:28:19 -571.305668 0.0000 BFGS: 692 15:28:19 -571.305668 0.0000 BFGS: 693 15:28:19 -571.305668 0.0000 Minimization converged after 693 steps. Maximum force component: 3.9653288874024264e-09 eV/Angstrom Maximum stress component: 8.600800455234796e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 8.03667082e-01] [0.00000000e+00 0.00000000e+00 9.50611302e-01] [0.00000000e+00 0.00000000e+00 1.46006551e-01] [0.00000000e+00 0.00000000e+00 4.06595608e-01] [3.33333333e-01 6.66666667e-01 7.02123428e-01] [3.33333333e-01 6.66666667e-01 1.16300119e-01] [3.33333333e-01 6.66666667e-01 4.35154516e-01] [6.66666667e-01 3.33333333e-01 3.78040133e-01] [6.66666667e-01 3.33333333e-01 9.20822300e-01] [6.66666667e-01 3.33333333e-01 6.01328615e-01] [0.00000000e+00 0.00000000e+00 2.62182891e-01] [0.00000000e+00 0.00000000e+00 6.67061242e-02] [0.00000000e+00 0.00000000e+00 8.70991686e-01] [0.00000000e+00 6.83501469e-30 6.51719873e-01] [3.33333333e-01 6.66666667e-01 3.28775367e-01] [3.33333333e-01 6.66666667e-01 2.29987445e-04] [3.33333333e-01 6.66666667e-01 5.50925083e-01] [6.66666667e-01 3.33333333e-01 7.52580854e-01] [6.66666667e-01 3.33333333e-01 4.84424230e-01] [6.66666667e-01 3.33333333e-01 1.95573092e-01]] cellpar = Cell([[2.132309944688929, 1.862468504798375e-16, 6.805021196691557e-15], [-1.0661549723444645, 1.8466345808428035, -1.1866777329587743e-15], [3.011779709866766e-14, -5.024419158818306e-15, 26.536111154363244]]) forces = [[ 7.11241990e-25 -1.18653362e-25 6.26659262e-10] [ 2.14262830e-24 -3.57445222e-25 1.88782143e-09] [-4.50054532e-24 7.50806112e-25 -3.96532889e-09] [ 1.81802666e-24 -3.03092639e-25 1.60207519e-09] [-1.23547273e-24 2.06108462e-25 -1.08854713e-09] [ 1.39285920e-24 -2.32163829e-25 1.22746974e-09] [ 2.15389064e-24 -3.59324069e-25 1.89774442e-09] [-1.22472016e-24 2.04314659e-25 -1.07907329e-09] [-2.86250575e-25 4.77539200e-26 -2.52208920e-10] [ 1.39789320e-24 -2.33204353e-25 1.23165214e-09] [ 1.92131790e-24 -3.20524985e-25 1.69282983e-09] [ 2.81175016e-24 -4.69071869e-25 2.47736959e-09] [-1.57742249e-24 2.63154432e-25 -1.38983135e-09] [ 4.59366709e-25 -7.66341206e-26 4.04737638e-10] [-1.08114786e-24 1.80363125e-25 -9.52574972e-10] [ 2.64954891e-25 -4.42012551e-26 2.33445774e-10] [-4.80522562e-25 8.01634581e-26 -4.23377582e-10] [-1.00303208e-24 1.67331415e-25 -8.83748926e-10] [-1.95168372e-24 3.25590781e-25 -1.71958447e-09] [-1.73382105e-24 2.89346076e-25 -1.52750412e-09]] stress = [-7.77068746e-11 -7.77068746e-11 -8.60080046e-11 8.84895257e-26 3.62679909e-25 -5.23315171e-25] energy per atom = -28.56528340834103 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0