element(s): ['C', 'Si'] AFLOW prototype label: AB_hR16_160_8a_8a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0954993', '19.618736', '0.96872441', '0.84370239', '0.71888931', '0.55210798', '0.46882949', '0.34389457', '0.26040292', '0.093870175', '9.3737699e-05', '0.87501304', '0.75013702', '0.58335042', '0.50003876', '0.37516302', '0.29167551', '0.12510724'] 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 = [[0.0000000e+00 0.0000000e+00 9.6872441e-01] [0.0000000e+00 0.0000000e+00 8.4370239e-01] [0.0000000e+00 0.0000000e+00 7.1888931e-01] [0.0000000e+00 0.0000000e+00 5.5210798e-01] [0.0000000e+00 0.0000000e+00 4.6882949e-01] [0.0000000e+00 0.0000000e+00 3.4389457e-01] [0.0000000e+00 0.0000000e+00 2.6040292e-01] [0.0000000e+00 0.0000000e+00 9.3870175e-02] [0.0000000e+00 0.0000000e+00 9.3737699e-05] [0.0000000e+00 0.0000000e+00 8.7501304e-01] [0.0000000e+00 0.0000000e+00 7.5013702e-01] [0.0000000e+00 0.0000000e+00 5.8335042e-01] [0.0000000e+00 0.0000000e+00 5.0003876e-01] [0.0000000e+00 0.0000000e+00 3.7516302e-01] [0.0000000e+00 0.0000000e+00 2.9167551e-01] [0.0000000e+00 0.0000000e+00 1.2510724e-01]] spacegroup = 160 cell = [[3.0955, 0, 0], [-1.54775, 2.6807816374147, 0], [0, 0, 60.7298]] ========================================= Step Time Energy fmax BFGS: 0 11:29:54 -646.084343 12.078702 BFGS: 1 11:29:56 -647.841429 11.879036 BFGS: 2 11:29:57 -649.595618 11.804035 BFGS: 3 11:29:57 -651.322045 11.664221 BFGS: 4 11:29:57 -653.037855 11.565023 BFGS: 5 11:29:57 -654.727242 11.419921 BFGS: 6 11:29:57 -656.404720 11.313742 BFGS: 7 11:29:57 -658.054941 11.160524 BFGS: 8 11:29:57 -659.691461 11.048227 BFGS: 9 11:29:58 -661.301069 10.898185 BFGS: 10 11:29:58 -662.891650 10.773813 BFGS: 11 11:29:58 -664.457152 10.629058 BFGS: 12 11:29:58 -665.998841 10.474865 BFGS: 13 11:29:58 -667.518137 10.322203 BFGS: 14 11:29:59 -669.012305 10.161063 BFGS: 15 11:29:59 -670.481490 9.993204 BFGS: 16 11:29:59 -671.926583 9.831410 BFGS: 17 11:29:59 -673.343077 9.647763 BFGS: 18 11:30:00 -674.735121 9.479574 BFGS: 19 11:30:00 -676.097050 9.289691 BFGS: 20 11:30:01 -677.431654 9.098323 BFGS: 21 11:30:01 -678.739628 8.918031 BFGS: 22 11:30:01 -680.014027 8.703844 BFGS: 23 11:30:01 -681.261537 8.518877 BFGS: 24 11:30:01 -682.473697 8.292644 BFGS: 25 11:30:02 -683.656700 8.093330 BFGS: 26 11:30:02 -684.805655 7.876099 BFGS: 27 11:30:02 -685.920604 7.633999 BFGS: 28 11:30:02 -687.004080 7.429789 BFGS: 29 11:30:03 -688.047950 7.169600 BFGS: 30 11:30:03 -689.058919 6.949443 BFGS: 31 11:30:03 -690.031445 6.700782 BFGS: 32 11:30:04 -690.966070 6.431534 BFGS: 33 11:30:04 -691.865026 6.201733 BFGS: 34 11:30:05 -692.723932 5.940204 BFGS: 35 11:30:05 -693.556469 5.713614 BFGS: 36 11:30:05 -694.343929 5.417228 BFGS: 37 11:30:06 -695.090893 5.150240 BFGS: 38 11:30:06 -695.793322 4.857992 BFGS: 39 11:30:07 -696.452560 4.556332 BFGS: 40 11:30:07 -697.070164 4.273617 BFGS: 41 11:30:08 -697.640725 3.963760 BFGS: 42 11:30:08 -698.166031 3.659902 BFGS: 43 11:30:09 -698.644059 3.343096 BFGS: 44 11:30:09 -699.074239 3.019370 BFGS: 45 11:30:10 -699.456415 2.694058 BFGS: 46 11:30:10 -699.789486 2.371061 BFGS: 47 11:30:11 -700.072908 2.008412 BFGS: 48 11:30:11 -700.307378 1.736271 BFGS: 49 11:30:11 -700.490646 1.272552 BFGS: 50 11:30:12 -700.626994 1.105305 BFGS: 51 11:30:12 -700.713803 0.590232 BFGS: 52 11:30:12 -700.754111 0.426439 BFGS: 53 11:30:12 -700.756455 0.445046 BFGS: 54 11:30:13 -700.761165 0.160976 BFGS: 55 11:30:13 -700.762634 0.249386 BFGS: 56 11:30:14 -700.765692 0.293054 BFGS: 57 11:30:14 -700.787692 0.555843 BFGS: 58 11:30:15 -700.816316 0.435171 BFGS: 59 11:30:16 -700.846131 0.408460 BFGS: 60 11:30:16 -700.864532 0.911049 BFGS: 61 11:30:17 -700.934230 0.600965 BFGS: 62 11:30:17 -700.994545 0.829673 BFGS: 63 11:30:18 -701.054825 1.049883 BFGS: 64 11:30:18 -701.116516 1.254854 BFGS: 65 11:30:18 -701.182062 1.443731 BFGS: 66 11:30:18 -701.253547 1.617028 BFGS: 67 11:30:19 -701.332461 1.775335 BFGS: 68 11:30:19 -701.419742 1.919933 BFGS: 69 11:30:20 -701.515840 2.053238 BFGS: 70 11:30:20 -701.620802 2.176059 BFGS: 71 11:30:21 -701.734528 2.291291 BFGS: 72 11:30:21 -701.856725 2.399106 BFGS: 73 11:30:22 -701.987153 2.502136 BFGS: 74 11:30:23 -702.125476 2.600142 BFGS: 75 11:30:23 -702.271473 2.695296 BFGS: 76 11:30:24 -702.424867 2.787185 BFGS: 77 11:30:24 -702.585500 2.877524 BFGS: 78 11:30:24 -702.753167 2.965883 BFGS: 79 11:30:25 -702.927773 3.053569 BFGS: 80 11:30:25 -703.109180 3.140217 BFGS: 81 11:30:26 -703.297340 3.226794 BFGS: 82 11:30:26 -703.492174 3.313025 BFGS: 83 11:30:27 -703.693722 3.404639 BFGS: 84 11:30:27 -703.901586 3.489305 BFGS: 85 11:30:28 -704.116693 3.581785 BFGS: 86 11:30:28 -704.338000 3.677609 BFGS: 87 11:30:28 -704.565869 3.763412 BFGS: 88 11:30:29 -704.801225 3.852356 BFGS: 89 11:30:29 -705.043319 3.942813 BFGS: 90 11:30:30 -705.292171 4.034154 BFGS: 91 11:30:31 -705.547876 4.126895 BFGS: 92 11:30:31 -705.810515 4.225810 BFGS: 93 11:30:31 -706.079659 4.323888 BFGS: 94 11:30:32 -706.356280 4.418996 BFGS: 95 11:30:32 -706.648786 4.528537 BFGS: 96 11:30:32 -706.940757 4.626528 BFGS: 97 11:30:33 -707.240621 4.727753 BFGS: 98 11:30:33 -707.547898 4.830293 BFGS: 99 11:30:34 -707.863632 4.956184 BFGS: 100 11:30:34 -708.185980 5.059704 BFGS: 101 11:30:34 -708.518924 5.169032 BFGS: 102 11:30:35 -708.859870 5.279142 BFGS: 103 11:30:35 -709.209414 5.391321 BFGS: 104 11:30:36 -709.567783 5.505762 BFGS: 105 11:30:36 -709.935372 5.622527 BFGS: 106 11:30:37 -710.312590 5.741923 BFGS: 107 11:30:37 -710.699939 5.864090 BFGS: 108 11:30:37 -711.098037 5.988682 BFGS: 109 11:30:37 -711.508781 6.118569 BFGS: 110 11:30:38 -711.930844 6.249593 BFGS: 111 11:30:38 -712.368758 6.388098 BFGS: 112 11:30:39 -712.820439 6.530519 BFGS: 113 11:30:39 -713.287840 6.677597 BFGS: 114 11:30:40 -713.774113 6.831433 BFGS: 115 11:30:40 -714.282215 6.992869 BFGS: 116 11:30:40 -714.816734 7.169430 BFGS: 117 11:30:40 -715.383805 7.358638 BFGS: 118 11:30:41 -715.991323 7.563148 BFGS: 119 11:30:41 -716.651190 7.778766 BFGS: 120 11:30:42 -717.379840 8.022851 BFGS: 121 11:30:43 -718.204789 8.292541 BFGS: 122 11:30:44 -719.156286 8.592837 BFGS: 123 11:30:44 -720.281791 8.945658 BFGS: 124 11:30:45 -721.623253 9.338742 BFGS: 125 11:30:45 -723.239204 9.785999 BFGS: 126 11:30:46 -725.197648 10.277264 BFGS: 127 11:30:46 -727.586066 10.817702 BFGS: 128 11:30:47 -730.520256 11.386051 BFGS: 129 11:30:47 -734.142465 11.984580 BFGS: 130 11:30:48 -738.623911 12.857846 BFGS: 131 11:30:48 -743.445169 13.415425 BFGS: 132 11:30:48 -746.427246 13.598970 BFGS: 133 11:30:49 -749.238145 13.929978 BFGS: 134 11:30:49 -751.777625 14.219168 BFGS: 135 11:30:49 -754.024856 14.477390 BFGS: 136 11:30:50 -756.024459 14.719445 BFGS: 137 11:30:50 -757.843987 14.948053 BFGS: 138 11:30:51 -759.545240 15.169925 BFGS: 139 11:30:51 -761.175764 15.371772 BFGS: 140 11:30:51 -762.769948 15.561766 BFGS: 141 11:30:51 -764.299559 15.720624 BFGS: 142 11:30:52 -765.709419 15.845725 BFGS: 143 11:30:52 -767.007427 15.944045 BFGS: 144 11:30:52 -768.207842 16.011708 BFGS: 145 11:30:52 -769.326516 16.058940 BFGS: 146 11:30:53 -770.380022 16.091484 BFGS: 147 11:30:53 -771.382686 16.113907 BFGS: 148 11:30:53 -772.345914 16.126487 BFGS: 149 11:30:54 -773.279979 16.137771 BFGS: 150 11:30:54 -774.189248 16.146180 BFGS: 151 11:30:55 -775.078677 16.152858 BFGS: 152 11:30:55 -775.952021 16.158591 BFGS: 153 11:30:56 -776.812214 16.166717 BFGS: 154 11:30:56 -777.660537 16.172111 BFGS: 155 11:30:57 -778.500052 16.177815 BFGS: 156 11:30:57 -779.332276 16.186021 BFGS: 157 11:30:57 -780.158580 16.193322 BFGS: 158 11:30:58 -780.979883 16.201404 BFGS: 159 11:30:58 -781.797153 16.212399 BFGS: 160 11:30:58 -782.610999 16.228201 BFGS: 161 11:30:59 -783.421437 16.239394 BFGS: 162 11:30:59 -784.230196 16.257125 BFGS: 163 11:30:59 -785.036936 16.269549 BFGS: 164 11:30:59 -785.844141 16.282823 BFGS: 165 11:31:00 -786.652850 16.298766 BFGS: 166 11:31:00 -787.464240 16.320817 BFGS: 167 11:31:00 -788.279090 16.343440 BFGS: 168 11:31:00 -789.099097 16.369828 BFGS: 169 11:31:00 -789.925437 16.399938 BFGS: 170 11:31:00 -790.759520 16.433857 BFGS: 171 11:31:01 -791.602866 16.471690 BFGS: 172 11:31:01 -792.457129 16.513569 BFGS: 173 11:31:01 -793.324143 16.559673 BFGS: 174 11:31:01 -794.205970 16.610230 BFGS: 175 11:31:01 -795.105083 16.671106 BFGS: 176 11:31:01 -796.023105 16.730826 BFGS: 177 11:31:01 -796.965024 16.800617 BFGS: 178 11:31:01 -797.936257 16.872238 BFGS: 179 11:31:01 -798.940395 16.956459 BFGS: 180 11:31:01 -799.984694 17.046293 BFGS: 181 11:31:01 -801.075396 17.140977 BFGS: 182 11:31:02 -802.223733 17.250616 BFGS: 183 11:31:02 -803.442004 17.369235 BFGS: 184 11:31:02 -804.744298 17.491792 BFGS: 185 11:31:02 -806.148028 17.634117 BFGS: 186 11:31:02 -807.665159 17.779017 BFGS: 187 11:31:03 -809.309524 17.923795 BFGS: 188 11:31:03 -811.094961 18.071757 BFGS: 189 11:31:03 -813.034247 18.221305 BFGS: 190 11:31:03 -815.141215 18.363519 BFGS: 191 11:31:03 -817.437980 18.511015 BFGS: 192 11:31:03 -819.939526 18.652014 BFGS: 193 11:31:03 -822.668869 18.787072 BFGS: 194 11:31:04 -825.646588 18.916156 BFGS: 195 11:31:04 -828.895160 19.038520 BFGS: 196 11:31:04 -832.436701 19.142864 BFGS: 197 11:31:04 -836.306623 19.223693 BFGS: 198 11:31:04 -840.540342 19.283125 BFGS: 199 11:31:04 -845.166204 19.317485 BFGS: 200 11:31:04 -850.229050 19.317507 BFGS: 201 11:31:05 -855.865780 19.286722 BFGS: 202 11:31:05 -861.116895 19.212867 BFGS: 203 11:31:05 -865.786118 19.116207 BFGS: 204 11:31:06 -869.258441 19.019493 BFGS: 205 11:31:06 -871.946458 18.934346 BFGS: 206 11:31:06 -874.167110 18.852223 BFGS: 207 11:31:06 -876.099448 18.780921 BFGS: 208 11:31:06 -877.841578 18.711403 BFGS: 209 11:31:07 -879.449904 18.653623 BFGS: 210 11:31:07 -880.958210 18.607391 BFGS: 211 11:31:07 -882.396224 18.555463 BFGS: 212 11:31:08 -883.777210 18.509014 BFGS: 213 11:31:08 -885.114681 18.475603 BFGS: 214 11:31:08 -886.421813 18.437895 BFGS: 215 11:31:09 -887.705975 18.405170 BFGS: 216 11:31:09 -888.976518 18.372390 BFGS: 217 11:31:10 -890.242886 18.351768 BFGS: 218 11:31:10 -891.515027 18.320529 BFGS: 219 11:31:10 -892.781003 18.299412 BFGS: 220 11:31:11 -894.042014 18.274341 BFGS: 221 11:31:11 -895.301361 18.260266 BFGS: 222 11:31:11 -896.569796 18.252201 BFGS: 223 11:31:12 -897.838093 18.254679 BFGS: 224 11:31:12 -899.112324 18.275995 BFGS: 225 11:31:12 -900.406874 18.311483 BFGS: 226 11:31:13 -901.731422 18.378039 BFGS: 227 11:31:13 -903.116397 18.456624 BFGS: 228 11:31:13 -904.564143 18.554787 BFGS: 229 11:31:14 -906.079751 18.667476 BFGS: 230 11:31:14 -907.656076 18.792801 BFGS: 231 11:31:14 -909.289246 18.927911 BFGS: 232 11:31:15 -910.976899 19.075454 BFGS: 233 11:31:15 -912.718224 19.225443 BFGS: 234 11:31:15 -914.512245 19.378855 BFGS: 235 11:31:16 -916.360101 19.536095 BFGS: 236 11:31:16 -918.262812 19.697156 BFGS: 237 11:31:16 -920.221997 19.857537 BFGS: 238 11:31:17 -922.242977 20.023124 BFGS: 239 11:31:17 -924.320662 20.187319 BFGS: 240 11:31:18 -926.464266 20.354884 BFGS: 241 11:31:18 -928.672438 20.522730 BFGS: 242 11:31:18 -930.948231 20.692945 BFGS: 243 11:31:19 -933.287383 20.870213 BFGS: 244 11:31:19 -935.682180 21.041535 BFGS: 245 11:31:19 -938.116139 21.214515 BFGS: 246 11:31:20 -940.557953 21.378523 BFGS: 247 11:31:20 -942.973022 21.532917 BFGS: 248 11:31:20 -945.314463 21.677369 BFGS: 249 11:31:21 -947.530951 21.795720 BFGS: 250 11:31:21 -949.539082 21.892639 BFGS: 251 11:31:21 -951.488971 21.971126 BFGS: 252 11:31:22 -953.287042 22.024247 BFGS: 253 11:31:22 -955.120331 22.081175 BFGS: 254 11:31:22 -957.469954 22.211016 BFGS: 255 11:31:22 -959.074352 22.221332 BFGS: 256 11:31:23 -960.647848 22.256346 BFGS: 257 11:31:23 -962.455138 22.289957 BFGS: 258 11:31:24 -964.264851 22.336867 BFGS: 259 11:31:24 -966.065764 22.372725 BFGS: 260 11:31:24 -967.868998 22.405471 BFGS: 261 11:31:25 -969.669031 22.435870 BFGS: 262 11:31:25 -971.470609 22.459633 BFGS: 263 11:31:25 -973.271224 22.477645 BFGS: 264 11:31:26 -975.075124 22.503694 BFGS: 265 11:31:26 -976.880266 22.515611 BFGS: 266 11:31:27 -978.688679 22.523407 BFGS: 267 11:31:27 -980.498663 22.533991 BFGS: 268 11:31:27 -982.311950 22.533100 BFGS: 269 11:31:28 -984.127347 22.526241 BFGS: 270 11:31:28 -985.945614 22.529381 BFGS: 271 11:31:28 -987.763825 22.512541 BFGS: 272 11:31:29 -989.584644 22.490762 BFGS: 273 11:31:29 -991.405008 22.461553 BFGS: 274 11:31:29 -993.226350 22.432570 BFGS: 275 11:31:30 -995.044967 22.401657 BFGS: 276 11:31:30 -996.863078 22.357436 BFGS: 277 11:31:31 -998.675507 22.312468 BFGS: 278 11:31:31 -1000.483940 22.254392 BFGS: 279 11:31:31 -1002.288486 22.188108 BFGS: 280 11:31:31 -1004.088364 22.115700 BFGS: 281 11:31:32 -1005.881498 22.040775 BFGS: 282 11:31:32 -1007.667284 21.961727 BFGS: 283 11:31:32 -1009.443459 21.869254 BFGS: 284 11:31:33 -1011.210208 21.771237 BFGS: 285 11:31:33 -1012.967420 21.666474 BFGS: 286 11:31:33 -1014.714219 21.555346 BFGS: 287 11:31:34 -1016.450210 21.438549 BFGS: 288 11:31:34 -1018.174550 21.315757 BFGS: 289 11:31:34 -1019.887617 21.193336 BFGS: 290 11:31:34 -1021.587368 21.071203 BFGS: 291 11:31:35 -1023.277259 20.936301 BFGS: 292 11:31:35 -1024.951417 20.795464 BFGS: 293 11:31:36 -1026.615159 20.654491 BFGS: 294 11:31:36 -1028.261092 20.498347 BFGS: 295 11:31:36 -1029.901027 20.355970 BFGS: 296 11:31:36 -1031.519090 20.194693 BFGS: 297 11:31:37 -1033.135652 20.052587 BFGS: 298 11:31:37 -1034.728347 19.878755 BFGS: 299 11:31:37 -1036.319223 19.732801 BFGS: 300 11:31:38 -1037.888888 19.566766 BFGS: 301 11:31:38 -1039.454312 19.420735 BFGS: 302 11:31:38 -1041.003571 19.255188 BFGS: 303 11:31:39 -1042.545986 19.105573 BFGS: 304 11:31:39 -1044.075538 18.944133 BFGS: 305 11:31:39 -1045.597995 18.790907 BFGS: 306 11:31:39 -1047.110669 18.638173 BFGS: 307 11:31:40 -1048.616581 18.491375 BFGS: 308 11:31:40 -1050.115518 18.346638 BFGS: 309 11:31:40 -1051.610551 18.209235 BFGS: 310 11:31:41 -1053.100864 18.062875 BFGS: 311 11:31:41 -1054.587359 17.920349 BFGS: 312 11:31:41 -1056.070528 17.784352 BFGS: 313 11:31:42 -1057.552184 17.648475 BFGS: 314 11:31:42 -1059.030627 17.511280 BFGS: 315 11:31:43 -1060.508004 17.376065 BFGS: 316 11:31:43 -1061.984587 17.242511 BFGS: 317 11:31:43 -1063.461207 17.104521 BFGS: 318 11:31:44 -1064.937232 16.961877 BFGS: 319 11:31:44 -1066.413106 16.816929 BFGS: 320 11:31:45 -1067.889167 16.672286 BFGS: 321 11:31:45 -1069.365116 16.529889 BFGS: 322 11:31:45 -1070.841016 16.378633 BFGS: 323 11:31:46 -1072.316700 16.224449 BFGS: 324 11:31:46 -1073.792078 16.066642 BFGS: 325 11:31:46 -1075.267926 15.912246 BFGS: 326 11:31:46 -1076.743181 15.762814 BFGS: 327 11:31:47 -1078.219086 15.616454 BFGS: 328 11:31:47 -1079.696448 15.449504 BFGS: 329 11:31:48 -1081.172686 15.285257 BFGS: 330 11:31:48 -1082.648085 15.112940 BFGS: 331 11:31:48 -1084.123884 14.948003 BFGS: 332 11:31:49 -1085.599735 14.769997 BFGS: 333 11:31:49 -1087.074797 14.591446 BFGS: 334 11:31:49 -1088.550018 14.407825 BFGS: 335 11:31:50 -1090.025616 14.224259 BFGS: 336 11:31:50 -1091.501042 14.038561 BFGS: 337 11:31:50 -1092.976176 13.842565 BFGS: 338 11:31:51 -1094.451992 13.645312 BFGS: 339 11:31:51 -1095.927751 13.445608 BFGS: 340 11:31:51 -1097.404203 13.245341 BFGS: 341 11:31:52 -1098.880271 13.037129 BFGS: 342 11:31:52 -1100.357081 12.824326 BFGS: 343 11:31:53 -1101.835000 12.625257 BFGS: 344 11:31:53 -1103.313816 12.402456 BFGS: 345 11:31:53 -1104.790900 12.170453 BFGS: 346 11:31:54 -1106.268140 11.923464 BFGS: 347 11:31:54 -1107.744192 11.673756 BFGS: 348 11:31:54 -1109.208735 11.389969 BFGS: 349 11:31:54 -1110.642554 11.060672 BFGS: 350 11:31:54 -1112.051189 10.678070 BFGS: 351 11:31:54 -1113.525436 10.363488 BFGS: 352 11:31:54 -1114.962253 9.987302 BFGS: 353 11:31:54 -1116.411343 9.585982 BFGS: 354 11:31:54 -1117.866076 9.455369 BFGS: 355 11:31:54 -1119.337455 9.511830 BFGS: 356 11:31:54 -1120.811343 9.546351 BFGS: 357 11:31:55 -1122.307904 9.595246 BFGS: 358 11:31:55 -1123.811256 9.622678 BFGS: 359 11:31:55 -1125.340937 9.661364 BFGS: 360 11:31:55 -1126.884921 9.678836 BFGS: 361 11:31:55 -1128.457888 9.725932 BFGS: 362 11:31:55 -1130.044564 9.724592 BFGS: 363 11:31:55 -1131.663246 9.735994 BFGS: 364 11:31:55 -1133.299242 9.716331 BFGS: 365 11:31:56 -1134.969091 9.711579 BFGS: 366 11:31:56 -1136.661688 9.823427 BFGS: 367 11:31:56 -1138.392256 9.970810 BFGS: 368 11:31:56 -1140.158882 10.149319 BFGS: 369 11:31:56 -1141.963029 10.392845 BFGS: 370 11:31:56 -1143.840426 10.712942 BFGS: 371 11:31:57 -1145.841392 11.103314 BFGS: 372 11:31:57 -1148.047498 11.597143 BFGS: 373 11:31:57 -1150.377728 12.228612 BFGS: 374 11:31:57 -1152.135366 12.780433 BFGS: 375 11:31:58 -1153.565708 13.203747 BFGS: 376 11:31:58 -1156.126214 14.047872 BFGS: 377 11:31:58 -1158.559215 14.899146 BFGS: 378 11:31:58 -1161.482246 15.875804 BFGS: 379 11:31:59 -1164.737182 16.942213 BFGS: 380 11:31:59 -1168.710115 17.995540 BFGS: 381 11:31:59 -1173.172461 19.012441 BFGS: 382 11:32:00 -1178.671068 19.601100 BFGS: 383 11:32:00 -1184.014041 19.669043 BFGS: 384 11:32:01 -1188.938750 19.228370 BFGS: 385 11:32:01 -1193.100227 19.894719 BFGS: 386 11:32:02 -1196.663199 20.628821 BFGS: 387 11:32:02 -1199.832558 21.170718 BFGS: 388 11:32:02 -1202.780700 21.576815 BFGS: 389 11:32:03 -1205.578196 21.906359 BFGS: 390 11:32:03 -1208.253977 22.101694 BFGS: 391 11:32:04 -1210.898189 22.269262 BFGS: 392 11:32:04 -1213.493386 22.347779 BFGS: 393 11:32:04 -1216.055984 22.399603 BFGS: 394 11:32:05 -1218.605365 22.368395 BFGS: 395 11:32:05 -1221.090657 22.320708 BFGS: 396 11:32:06 -1223.648253 22.189102 BFGS: 397 11:32:06 -1226.214222 22.022275 BFGS: 398 11:32:07 -1228.801623 21.739491 BFGS: 399 11:32:07 -1231.453636 21.448642 BFGS: 400 11:32:07 -1234.162498 20.975887 BFGS: 401 11:32:08 -1236.945205 20.489337 BFGS: 402 11:32:08 -1239.828191 19.696736 BFGS: 403 11:32:09 -1242.825707 19.041166 BFGS: 404 11:32:09 -1246.019872 19.286740 BFGS: 405 11:32:09 -1248.950720 19.134746 BFGS: 406 11:32:09 -1251.410526 19.793891 BFGS: 407 11:32:10 -1253.246024 18.832119 BFGS: 408 11:32:10 -1255.168517 20.853156 BFGS: 409 11:32:10 -1256.595549 19.610512 BFGS: 410 11:32:11 -1257.757642 19.434474 BFGS: 411 11:32:11 -1258.996277 19.034903 BFGS: 412 11:32:11 -1259.916165 18.362767 BFGS: 413 11:32:11 -1261.031704 17.894881 BFGS: 414 11:32:12 -1261.696647 16.974148 BFGS: 415 11:32:12 -1262.471466 16.154986 BFGS: 416 11:32:13 -1263.000348 15.005842 BFGS: 417 11:32:13 -1263.550224 13.626251 BFGS: 418 11:32:13 -1264.062173 11.796552 BFGS: 419 11:32:14 -1264.679285 10.054576 BFGS: 420 11:32:14 -1265.783354 9.620542 BFGS: 421 11:32:14 -1266.391688 9.647324 BFGS: 422 11:32:14 -1266.941135 9.372071 BFGS: 423 11:32:15 -1267.479996 8.866110 BFGS: 424 11:32:15 -1268.046804 8.762200 BFGS: 425 11:32:15 -1268.705538 9.228326 BFGS: 426 11:32:16 -1269.596891 10.506387 BFGS: 427 11:32:16 -1270.653040 10.795452 BFGS: 428 11:32:17 -1272.100607 9.987735 BFGS: 429 11:32:17 -1273.152509 9.728716 BFGS: 430 11:32:17 -1274.133914 9.978298 BFGS: 431 11:32:17 -1275.083507 9.824535 BFGS: 432 11:32:18 -1276.013853 9.840480 BFGS: 433 11:32:18 -1276.908621 9.776103 BFGS: 434 11:32:18 -1277.756475 9.407803 BFGS: 435 11:32:19 -1278.530746 8.702511 BFGS: 436 11:32:19 -1279.209672 7.603825 BFGS: 437 11:32:19 -1279.740985 6.037130 BFGS: 438 11:32:20 -1280.079910 3.680263 BFGS: 439 11:32:20 -1280.196206 2.321634 BFGS: 440 11:32:20 -1280.350060 0.977320 BFGS: 441 11:32:21 -1280.420513 1.475656 BFGS: 442 11:32:21 -1280.445147 1.795284 BFGS: 443 11:32:21 -1280.457519 1.701865 BFGS: 444 11:32:22 -1280.471124 1.447211 BFGS: 445 11:32:22 -1280.482984 1.149774 BFGS: 446 11:32:22 -1280.495471 0.947198 BFGS: 447 11:32:22 -1280.509203 1.028239 BFGS: 448 11:32:23 -1280.524695 0.848756 BFGS: 449 11:32:23 -1280.543313 0.793115 BFGS: 450 11:32:23 -1280.557058 0.832354 BFGS: 451 11:32:23 -1280.572737 0.821408 BFGS: 452 11:32:24 -1280.591598 0.674704 BFGS: 453 11:32:24 -1280.609952 0.536670 BFGS: 454 11:32:24 -1280.619052 0.380551 BFGS: 455 11:32:24 -1280.621224 0.299498 BFGS: 456 11:32:25 -1280.621929 0.269330 BFGS: 457 11:32:25 -1280.622557 0.280138 BFGS: 458 11:32:25 -1280.622989 0.284606 BFGS: 459 11:32:26 -1280.623644 0.266881 BFGS: 460 11:32:26 -1280.623979 0.265423 BFGS: 461 11:32:26 -1280.624200 0.266768 BFGS: 462 11:32:26 -1280.624287 0.262886 BFGS: 463 11:32:27 -1280.624343 0.256189 BFGS: 464 11:32:27 -1280.624361 0.254659 BFGS: 465 11:32:27 -1280.624531 0.242920 BFGS: 466 11:32:28 -1280.624833 0.235385 BFGS: 467 11:32:28 -1280.625704 0.320472 BFGS: 468 11:32:28 -1280.627689 0.429632 BFGS: 469 11:32:28 -1280.632139 0.548530 BFGS: 470 11:32:29 -1280.639839 0.584031 BFGS: 471 11:32:29 -1280.648346 0.413785 BFGS: 472 11:32:29 -1280.652498 0.138817 BFGS: 473 11:32:30 -1280.653221 0.020831 BFGS: 474 11:32:30 -1280.653268 0.004189 BFGS: 475 11:32:30 -1280.653269 0.001640 BFGS: 476 11:32:31 -1280.653269 0.000478 BFGS: 477 11:32:31 -1280.653269 0.000065 BFGS: 478 11:32:31 -1280.653269 0.000021 BFGS: 479 11:32:31 -1280.653269 0.000007 BFGS: 480 11:32:32 -1280.653269 0.000001 BFGS: 481 11:32:32 -1280.653269 0.000000 BFGS: 482 11:32:32 -1280.653269 0.000000 BFGS: 483 11:32:32 -1280.653269 0.000000 BFGS: 484 11:32:32 -1280.653269 0.000000 BFGS: 485 11:32:33 -1280.653269 0.000000 BFGS: 486 11:32:33 -1280.653269 0.000000 Minimization converged after 486 steps. Maximum force component: 6.981435681289274e-09 eV/Angstrom Maximum stress component: 1.4941518360873946e-10 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.48190337e-19 0.00000000e+00 9.81148636e-01] [6.66666667e-01 3.33333333e-01 3.14481969e-01] [3.33333333e-01 6.66666667e-01 6.47815302e-01] [4.73851600e-18 0.00000000e+00 8.15646031e-01] [6.66666667e-01 3.33333333e-01 1.48979365e-01] [3.33333333e-01 6.66666667e-01 4.82312698e-01] [8.52250716e-18 0.00000000e+00 7.13965848e-01] [6.66666667e-01 3.33333333e-01 4.72991810e-02] [3.33333333e-01 6.66666667e-01 3.80632514e-01] [8.53102790e-17 0.00000000e+00 5.49428875e-01] [6.66666667e-01 3.33333333e-01 8.82762208e-01] [3.33333333e-01 6.66666667e-01 2.16095541e-01] [8.78350551e-17 0.00000000e+00 4.48892563e-01] [6.66666667e-01 3.33333333e-01 7.82225897e-01] [3.33333333e-01 6.66666667e-01 1.15559230e-01] [9.16227401e-17 0.00000000e+00 3.47445060e-01] [6.66666667e-01 3.33333333e-01 6.80778393e-01] [3.33333333e-01 6.66666667e-01 1.41117264e-02] [9.41539785e-17 1.00000000e+00 2.23512583e-01] [6.66666667e-01 3.33333333e-01 5.56845916e-01] [3.33333333e-01 6.66666667e-01 8.90179249e-01] [9.92027958e-17 1.00000000e+00 8.15312843e-02] [6.66666667e-01 3.33333333e-01 4.14864618e-01] [3.33333333e-01 6.66666667e-01 7.48197951e-01] [1.02045841e-16 1.00000000e+00 3.02816619e-02] [6.66666667e-01 3.33333333e-01 3.63614995e-01] [3.33333333e-01 6.66666667e-01 6.96948329e-01] [3.78926274e-18 0.00000000e+00 8.68076974e-01] [6.66666667e-01 3.33333333e-01 2.01410307e-01] [3.33333333e-01 6.66666667e-01 5.34743640e-01] [7.57516207e-18 0.00000000e+00 7.65077308e-01] [6.66666667e-01 3.33333333e-01 9.84106412e-02] [3.33333333e-01 6.66666667e-01 4.31743975e-01] [8.43630937e-17 0.00000000e+00 5.97335769e-01] [6.66666667e-01 3.33333333e-01 9.30669103e-01] [3.33333333e-01 6.66666667e-01 2.64002436e-01] [8.68888754e-17 0.00000000e+00 4.99961131e-01] [6.66666667e-01 3.33333333e-01 8.33294464e-01] [3.33333333e-01 6.66666667e-01 1.66627798e-01] [9.06747662e-17 0.00000000e+00 3.98112736e-01] [6.66666667e-01 3.33333333e-01 7.31446069e-01] [3.33333333e-01 6.66666667e-01 6.47794026e-02] [9.32058791e-17 1.00000000e+00 2.98079115e-01] [6.66666667e-01 3.33333333e-01 6.31412448e-01] [3.33333333e-01 6.66666667e-01 9.64745782e-01] [9.82557734e-17 1.00000000e+00 1.32504415e-01] [6.66666667e-01 3.33333333e-01 4.65837748e-01] [3.33333333e-01 6.66666667e-01 7.99171081e-01]] cellpar = Cell([[2.9460427915383014, 4.365532485554996e-17, 1.0593452783535805e-16], [-1.4730213957691505, 2.5513478981082143, 1.6171042865196738e-14], [2.4783359082571727e-15, 3.617016057745101e-13, 36.275586899383455]]) forces = [[ 1.08546515e-25 1.58321543e-23 1.58783582e-09] [ 1.08546515e-25 1.58321543e-23 1.58783582e-09] [ 1.08546515e-25 1.58321543e-23 1.58783582e-09] [ 1.83798067e-25 2.68390024e-23 2.69171735e-09] [ 1.83831119e-25 2.68390024e-23 2.69171735e-09] [ 1.83798067e-25 2.68390024e-23 2.69171735e-09] [ 1.14680804e-25 1.67468353e-23 1.67955904e-09] [ 1.14680804e-25 1.67468353e-23 1.67955904e-09] [ 1.14680804e-25 1.67468353e-23 1.67955904e-09] [ 1.66714041e-25 2.43166105e-23 2.43875443e-09] [ 1.66714041e-25 2.43166105e-23 2.43875443e-09] [ 1.66680989e-25 2.43166105e-23 2.43875443e-09] [-1.00961227e-25 -1.47348217e-23 -1.47777698e-09] [-1.00961227e-25 -1.47348217e-23 -1.47777698e-09] [-1.00961227e-25 -1.47348217e-23 -1.47777698e-09] [ 1.33127544e-25 1.94390513e-23 1.94956535e-09] [ 1.33127544e-25 1.94390513e-23 1.94956535e-09] [ 1.33144070e-25 1.94390370e-23 1.94956535e-09] [ 9.32530417e-26 1.36122885e-23 1.36519360e-09] [ 9.32613049e-26 1.36122885e-23 1.36519360e-09] [ 9.32736996e-26 1.36122456e-23 1.36519360e-09] [-2.07224209e-25 -3.02725252e-23 -3.03605893e-09] [-2.07158104e-25 -3.02724680e-23 -3.03605893e-09] [-2.07224209e-25 -3.02725252e-23 -3.03605893e-09] [-6.54931595e-27 -9.65547244e-25 -9.68304140e-11] [-6.41710515e-27 -9.65604493e-25 -9.68304140e-11] [-6.51626325e-27 -9.65547244e-25 -9.68304140e-11] [-4.77101551e-25 -6.96113436e-23 -6.98143568e-09] [-4.77101551e-25 -6.96113436e-23 -6.98143568e-09] [-4.77101551e-25 -6.96113436e-23 -6.98143568e-09] [ 1.04967349e-25 1.53194966e-23 1.53641488e-09] [ 1.04967349e-25 1.53194966e-23 1.53641488e-09] [ 1.04967349e-25 1.53194966e-23 1.53641488e-09] [-2.97114919e-26 -4.33504816e-24 -4.34768367e-10] [-2.97032287e-26 -4.33504816e-24 -4.34768367e-10] [-2.97197551e-26 -4.33504816e-24 -4.34768367e-10] [ 2.22947525e-25 3.25381550e-23 3.26329950e-09] [ 2.22947525e-25 3.25381550e-23 3.26329950e-09] [ 2.22947525e-25 3.25381550e-23 3.26329950e-09] [-2.12214307e-25 -3.09522816e-23 -3.10426140e-09] [-2.12280412e-25 -3.09522816e-23 -3.10426140e-09] [-2.12214307e-25 -3.09522816e-23 -3.10426140e-09] [-1.29339316e-26 -1.87311829e-24 -1.87863534e-10] [-1.29008789e-26 -1.87311829e-24 -1.87863534e-10] [-1.29339316e-26 -1.87311829e-24 -1.87863534e-10] [-8.15283276e-26 -1.18986804e-23 -1.19333619e-09] [-8.15283276e-26 -1.18986804e-23 -1.19333619e-09] [-8.15283276e-26 -1.18986804e-23 -1.19333619e-09]] stress = [-3.17525564e-11 -3.17525564e-11 1.49415184e-10 -8.22839451e-25 3.24694104e-25 8.13051970e-27] energy per atom = -26.680276436509775 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0