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 12:14:55 -646.084343 12.078702 BFGS: 1 12:14:55 -647.841429 11.879036 BFGS: 2 12:14:55 -649.595618 11.804035 BFGS: 3 12:14:55 -651.322045 11.664221 BFGS: 4 12:14:55 -653.037855 11.565023 BFGS: 5 12:14:55 -654.727242 11.419921 BFGS: 6 12:14:55 -656.404720 11.313742 BFGS: 7 12:14:55 -658.054941 11.160524 BFGS: 8 12:14:55 -659.691461 11.048227 BFGS: 9 12:14:55 -661.301069 10.898185 BFGS: 10 12:14:55 -662.891650 10.773813 BFGS: 11 12:14:55 -664.457152 10.629058 BFGS: 12 12:14:55 -665.998841 10.474865 BFGS: 13 12:14:55 -667.518137 10.322203 BFGS: 14 12:14:56 -669.012305 10.161063 BFGS: 15 12:14:56 -670.481490 9.993204 BFGS: 16 12:14:56 -671.926583 9.831410 BFGS: 17 12:14:56 -673.343077 9.647763 BFGS: 18 12:14:56 -674.735121 9.479574 BFGS: 19 12:14:56 -676.097050 9.289691 BFGS: 20 12:14:56 -677.431654 9.098323 BFGS: 21 12:14:56 -678.739628 8.918031 BFGS: 22 12:14:56 -680.014027 8.703844 BFGS: 23 12:14:56 -681.261537 8.518877 BFGS: 24 12:14:56 -682.473697 8.292644 BFGS: 25 12:14:56 -683.656700 8.093330 BFGS: 26 12:14:56 -684.805655 7.876099 BFGS: 27 12:14:57 -685.920604 7.633999 BFGS: 28 12:14:57 -687.004080 7.429789 BFGS: 29 12:14:57 -688.047950 7.169600 BFGS: 30 12:14:57 -689.058919 6.949443 BFGS: 31 12:14:57 -690.031445 6.700782 BFGS: 32 12:14:57 -690.966070 6.431534 BFGS: 33 12:14:57 -691.865026 6.201733 BFGS: 34 12:14:57 -692.723932 5.940204 BFGS: 35 12:14:57 -693.556469 5.713614 BFGS: 36 12:14:58 -694.343929 5.417228 BFGS: 37 12:14:58 -695.090893 5.150240 BFGS: 38 12:14:58 -695.793322 4.857992 BFGS: 39 12:14:58 -696.452560 4.556332 BFGS: 40 12:14:58 -697.070164 4.273617 BFGS: 41 12:14:58 -697.640725 3.963760 BFGS: 42 12:14:58 -698.166031 3.659902 BFGS: 43 12:14:58 -698.644059 3.343096 BFGS: 44 12:14:59 -699.074239 3.019370 BFGS: 45 12:14:59 -699.456415 2.694058 BFGS: 46 12:14:59 -699.789486 2.371061 BFGS: 47 12:14:59 -700.072908 2.008412 BFGS: 48 12:14:59 -700.307378 1.736271 BFGS: 49 12:14:59 -700.490646 1.272552 BFGS: 50 12:14:59 -700.626994 1.105305 BFGS: 51 12:14:59 -700.713803 0.590232 BFGS: 52 12:14:59 -700.754111 0.426439 BFGS: 53 12:14:59 -700.756455 0.445046 BFGS: 54 12:14:59 -700.761165 0.160976 BFGS: 55 12:14:59 -700.762634 0.249386 BFGS: 56 12:14:59 -700.765692 0.293054 BFGS: 57 12:14:59 -700.787692 0.555843 BFGS: 58 12:14:59 -700.816316 0.435171 BFGS: 59 12:15:00 -700.846131 0.408460 BFGS: 60 12:15:00 -700.864532 0.911049 BFGS: 61 12:15:00 -700.934230 0.600965 BFGS: 62 12:15:00 -700.994545 0.829673 BFGS: 63 12:15:00 -701.054825 1.049883 BFGS: 64 12:15:00 -701.116516 1.254854 BFGS: 65 12:15:00 -701.182062 1.443731 BFGS: 66 12:15:00 -701.253547 1.617028 BFGS: 67 12:15:00 -701.332461 1.775335 BFGS: 68 12:15:00 -701.419742 1.919933 BFGS: 69 12:15:00 -701.515840 2.053238 BFGS: 70 12:15:00 -701.620802 2.176059 BFGS: 71 12:15:00 -701.734528 2.291291 BFGS: 72 12:15:00 -701.856725 2.399106 BFGS: 73 12:15:00 -701.987153 2.502136 BFGS: 74 12:15:01 -702.125476 2.600142 BFGS: 75 12:15:01 -702.271473 2.695296 BFGS: 76 12:15:01 -702.424867 2.787185 BFGS: 77 12:15:01 -702.585500 2.877524 BFGS: 78 12:15:01 -702.753167 2.965883 BFGS: 79 12:15:01 -702.927773 3.053569 BFGS: 80 12:15:01 -703.109180 3.140217 BFGS: 81 12:15:01 -703.297340 3.226793 BFGS: 82 12:15:01 -703.492174 3.313025 BFGS: 83 12:15:01 -703.693722 3.404638 BFGS: 84 12:15:01 -703.901586 3.489305 BFGS: 85 12:15:01 -704.116693 3.581784 BFGS: 86 12:15:01 -704.338000 3.677609 BFGS: 87 12:15:01 -704.565869 3.763412 BFGS: 88 12:15:01 -704.801225 3.852356 BFGS: 89 12:15:01 -705.043319 3.942813 BFGS: 90 12:15:02 -705.292171 4.034154 BFGS: 91 12:15:02 -705.547876 4.126895 BFGS: 92 12:15:02 -705.810515 4.225810 BFGS: 93 12:15:02 -706.079659 4.323888 BFGS: 94 12:15:02 -706.356280 4.418996 BFGS: 95 12:15:02 -706.648786 4.528537 BFGS: 96 12:15:02 -706.940757 4.626528 BFGS: 97 12:15:02 -707.240621 4.727753 BFGS: 98 12:15:02 -707.547898 4.830293 BFGS: 99 12:15:02 -707.863632 4.956184 BFGS: 100 12:15:02 -708.185980 5.059704 BFGS: 101 12:15:02 -708.518924 5.169032 BFGS: 102 12:15:02 -708.859870 5.279142 BFGS: 103 12:15:02 -709.209414 5.391320 BFGS: 104 12:15:03 -709.567783 5.505762 BFGS: 105 12:15:03 -709.935372 5.622527 BFGS: 106 12:15:03 -710.312590 5.741923 BFGS: 107 12:15:03 -710.699939 5.864090 BFGS: 108 12:15:03 -711.098037 5.988682 BFGS: 109 12:15:03 -711.508781 6.118569 BFGS: 110 12:15:03 -711.930844 6.249593 BFGS: 111 12:15:03 -712.368758 6.388098 BFGS: 112 12:15:03 -712.820439 6.530519 BFGS: 113 12:15:03 -713.287840 6.677597 BFGS: 114 12:15:03 -713.774113 6.831433 BFGS: 115 12:15:03 -714.282215 6.992869 BFGS: 116 12:15:03 -714.816734 7.169430 BFGS: 117 12:15:04 -715.383805 7.358638 BFGS: 118 12:15:04 -715.991323 7.563148 BFGS: 119 12:15:04 -716.651190 7.778766 BFGS: 120 12:15:04 -717.379840 8.022851 BFGS: 121 12:15:04 -718.204789 8.292541 BFGS: 122 12:15:04 -719.156286 8.592837 BFGS: 123 12:15:04 -720.281791 8.945657 BFGS: 124 12:15:04 -721.623252 9.338742 BFGS: 125 12:15:04 -723.239204 9.785999 BFGS: 126 12:15:04 -725.197648 10.277264 BFGS: 127 12:15:04 -727.586065 10.817702 BFGS: 128 12:15:04 -730.520255 11.386051 BFGS: 129 12:15:04 -734.142464 11.984580 BFGS: 130 12:15:05 -738.623910 12.857845 BFGS: 131 12:15:05 -743.445168 13.415425 BFGS: 132 12:15:05 -746.427246 13.598970 BFGS: 133 12:15:05 -749.238143 13.929978 BFGS: 134 12:15:05 -751.777621 14.219168 BFGS: 135 12:15:05 -754.024851 14.477390 BFGS: 136 12:15:05 -756.024452 14.719445 BFGS: 137 12:15:05 -757.843980 14.948053 BFGS: 138 12:15:05 -759.545233 15.169926 BFGS: 139 12:15:05 -761.175757 15.371773 BFGS: 140 12:15:05 -762.769943 15.561767 BFGS: 141 12:15:05 -764.299556 15.720624 BFGS: 142 12:15:05 -765.709418 15.845726 BFGS: 143 12:15:05 -767.007429 15.944046 BFGS: 144 12:15:05 -768.207847 16.011709 BFGS: 145 12:15:05 -769.326524 16.058940 BFGS: 146 12:15:06 -770.380034 16.091485 BFGS: 147 12:15:06 -771.382701 16.113907 BFGS: 148 12:15:06 -772.345932 16.126487 BFGS: 149 12:15:06 -773.280000 16.137771 BFGS: 150 12:15:06 -774.189273 16.146180 BFGS: 151 12:15:06 -775.078705 16.152857 BFGS: 152 12:15:06 -775.952053 16.158591 BFGS: 153 12:15:06 -776.812249 16.166716 BFGS: 154 12:15:06 -777.660576 16.172110 BFGS: 155 12:15:06 -778.500094 16.177814 BFGS: 156 12:15:06 -779.332322 16.186019 BFGS: 157 12:15:06 -780.158629 16.193321 BFGS: 158 12:15:06 -780.979935 16.201402 BFGS: 159 12:15:07 -781.797208 16.212397 BFGS: 160 12:15:07 -782.611057 16.228199 BFGS: 161 12:15:07 -783.421499 16.239392 BFGS: 162 12:15:07 -784.230261 16.257122 BFGS: 163 12:15:07 -785.037004 16.269547 BFGS: 164 12:15:07 -785.844212 16.282820 BFGS: 165 12:15:07 -786.652924 16.298764 BFGS: 166 12:15:07 -787.464317 16.320816 BFGS: 167 12:15:07 -788.279170 16.343440 BFGS: 168 12:15:07 -789.099180 16.369829 BFGS: 169 12:15:07 -789.925523 16.399940 BFGS: 170 12:15:08 -790.759610 16.433862 BFGS: 171 12:15:08 -791.602959 16.471696 BFGS: 172 12:15:08 -792.457226 16.513577 BFGS: 173 12:15:08 -793.324244 16.559682 BFGS: 174 12:15:08 -794.206077 16.610242 BFGS: 175 12:15:08 -795.105196 16.671119 BFGS: 176 12:15:08 -796.023224 16.730841 BFGS: 177 12:15:08 -796.965151 16.800634 BFGS: 178 12:15:08 -797.936392 16.872257 BFGS: 179 12:15:08 -798.940539 16.956480 BFGS: 180 12:15:08 -799.984849 17.046316 BFGS: 181 12:15:08 -801.075565 17.141002 BFGS: 182 12:15:08 -802.223917 17.250644 BFGS: 183 12:15:09 -803.442207 17.369265 BFGS: 184 12:15:09 -804.744522 17.491824 BFGS: 185 12:15:09 -806.148277 17.634151 BFGS: 186 12:15:09 -807.665436 17.779052 BFGS: 187 12:15:09 -809.309831 17.923831 BFGS: 188 12:15:09 -811.095300 18.071793 BFGS: 189 12:15:09 -813.034622 18.221341 BFGS: 190 12:15:09 -815.141629 18.363554 BFGS: 191 12:15:09 -817.438436 18.511049 BFGS: 192 12:15:09 -819.940028 18.652047 BFGS: 193 12:15:09 -822.669422 18.787104 BFGS: 194 12:15:09 -825.647195 18.916186 BFGS: 195 12:15:09 -828.895826 19.038548 BFGS: 196 12:15:09 -832.437433 19.142889 BFGS: 197 12:15:09 -836.307428 19.223714 BFGS: 198 12:15:10 -840.541230 19.283142 BFGS: 199 12:15:10 -845.167191 19.317498 BFGS: 200 12:15:10 -850.230164 19.317515 BFGS: 201 12:15:10 -855.866608 19.286731 BFGS: 202 12:15:10 -861.117442 19.212883 BFGS: 203 12:15:10 -865.786979 19.116221 BFGS: 204 12:15:10 -869.259507 19.019503 BFGS: 205 12:15:11 -871.947644 18.934353 BFGS: 206 12:15:11 -874.168373 18.852227 BFGS: 207 12:15:11 -876.100765 18.780922 BFGS: 208 12:15:11 -877.842938 18.711401 BFGS: 209 12:15:11 -879.451298 18.653618 BFGS: 210 12:15:11 -880.959634 18.607384 BFGS: 211 12:15:11 -882.397673 18.555452 BFGS: 212 12:15:11 -883.778680 18.509000 BFGS: 213 12:15:11 -885.116169 18.475585 BFGS: 214 12:15:12 -886.423317 18.437875 BFGS: 215 12:15:12 -887.707489 18.405148 BFGS: 216 12:15:12 -888.978036 18.372365 BFGS: 217 12:15:12 -890.244404 18.351743 BFGS: 218 12:15:12 -891.516539 18.320506 BFGS: 219 12:15:12 -892.782498 18.299397 BFGS: 220 12:15:12 -894.043483 18.274340 BFGS: 221 12:15:12 -895.302795 18.260290 BFGS: 222 12:15:12 -896.571189 18.252263 BFGS: 223 12:15:12 -897.839445 18.254796 BFGS: 224 12:15:12 -899.113649 18.276188 BFGS: 225 12:15:12 -900.408211 18.311772 BFGS: 226 12:15:12 -901.732838 18.378439 BFGS: 227 12:15:12 -903.117966 18.457128 BFGS: 228 12:15:12 -904.565866 18.555381 BFGS: 229 12:15:12 -906.081591 18.668149 BFGS: 230 12:15:12 -907.658007 18.793544 BFGS: 231 12:15:13 -909.291258 18.928713 BFGS: 232 12:15:13 -910.978988 19.076310 BFGS: 233 12:15:13 -912.720391 19.226348 BFGS: 234 12:15:13 -914.514497 19.379803 BFGS: 235 12:15:13 -916.362448 19.537083 BFGS: 236 12:15:13 -918.265266 19.698179 BFGS: 237 12:15:13 -920.224577 19.858592 BFGS: 238 12:15:13 -922.245708 20.024211 BFGS: 239 12:15:13 -924.323570 20.188436 BFGS: 240 12:15:13 -926.467389 20.356032 BFGS: 241 12:15:13 -928.675819 20.523909 BFGS: 242 12:15:13 -930.951927 20.694158 BFGS: 243 12:15:13 -933.291459 20.871464 BFGS: 244 12:15:13 -935.686711 21.042829 BFGS: 245 12:15:13 -938.121201 21.215856 BFGS: 246 12:15:13 -940.563596 21.379913 BFGS: 247 12:15:14 -942.979268 21.534351 BFGS: 248 12:15:14 -945.321289 21.678834 BFGS: 249 12:15:14 -947.538343 21.797205 BFGS: 250 12:15:14 -949.547352 21.894173 BFGS: 251 12:15:14 -951.497398 21.972619 BFGS: 252 12:15:14 -953.297058 22.025914 BFGS: 253 12:15:14 -955.127625 22.082359 BFGS: 254 12:15:14 -957.740827 22.250495 BFGS: 255 12:15:14 -959.361821 22.264508 BFGS: 256 12:15:14 -960.884251 22.284968 BFGS: 257 12:15:14 -962.453813 22.293191 BFGS: 258 12:15:14 -964.447068 22.349349 BFGS: 259 12:15:14 -966.464573 22.398538 BFGS: 260 12:15:14 -968.398128 22.427875 BFGS: 261 12:15:14 -970.265540 22.437398 BFGS: 262 12:15:15 -972.078303 22.436508 BFGS: 263 12:15:15 -973.849962 22.423215 BFGS: 264 12:15:15 -975.581555 22.389965 BFGS: 265 12:15:15 -977.276438 22.346793 BFGS: 266 12:15:15 -978.941257 22.312004 BFGS: 267 12:15:15 -980.586268 22.255477 BFGS: 268 12:15:15 -982.197186 22.185856 BFGS: 269 12:15:15 -983.786920 22.118483 BFGS: 270 12:15:15 -985.349317 22.033668 BFGS: 271 12:15:15 -986.899678 21.948751 BFGS: 272 12:15:15 -988.429627 21.850114 BFGS: 273 12:15:15 -989.948395 21.752777 BFGS: 274 12:15:15 -991.449527 21.642105 BFGS: 275 12:15:15 -992.941823 21.529705 BFGS: 276 12:15:15 -994.419353 21.415253 BFGS: 277 12:15:16 -995.890714 21.291431 BFGS: 278 12:15:16 -997.347592 21.160468 BFGS: 279 12:15:16 -998.798262 21.031954 BFGS: 280 12:15:16 -1000.242123 20.891753 BFGS: 281 12:15:16 -1001.677138 20.747524 BFGS: 282 12:15:16 -1003.105881 20.601684 BFGS: 283 12:15:17 -1004.532429 20.452624 BFGS: 284 12:15:17 -1005.945302 20.292412 BFGS: 285 12:15:17 -1007.362614 20.138299 BFGS: 286 12:15:17 -1008.775229 19.982819 BFGS: 287 12:15:17 -1010.185417 19.813031 BFGS: 288 12:15:17 -1011.594840 19.632906 BFGS: 289 12:15:17 -1013.001447 19.449930 BFGS: 290 12:15:18 -1014.405257 19.264412 BFGS: 291 12:15:18 -1015.808694 19.072552 BFGS: 292 12:15:18 -1017.209664 18.872936 BFGS: 293 12:15:18 -1018.612583 18.675809 BFGS: 294 12:15:18 -1020.013741 18.467515 BFGS: 295 12:15:18 -1021.415247 18.259525 BFGS: 296 12:15:18 -1022.813908 18.049926 BFGS: 297 12:15:19 -1024.216023 17.836007 BFGS: 298 12:15:19 -1025.614542 17.614395 BFGS: 299 12:15:19 -1027.017063 17.397323 BFGS: 300 12:15:19 -1028.414814 17.170381 BFGS: 301 12:15:19 -1029.820272 16.958806 BFGS: 302 12:15:19 -1031.215001 16.731256 BFGS: 303 12:15:19 -1032.632033 16.525244 BFGS: 304 12:15:20 -1034.021494 16.283020 BFGS: 305 12:15:20 -1035.434557 16.088503 BFGS: 306 12:15:20 -1036.822074 15.847564 BFGS: 307 12:15:20 -1038.231133 15.658439 BFGS: 308 12:15:20 -1039.623841 15.435861 BFGS: 309 12:15:20 -1041.026548 15.245920 BFGS: 310 12:15:20 -1042.423971 15.045192 BFGS: 311 12:15:21 -1043.826453 14.875188 BFGS: 312 12:15:21 -1045.231741 14.701275 BFGS: 313 12:15:21 -1046.631796 14.546583 BFGS: 314 12:15:21 -1047.996827 14.428271 BFGS: 315 12:15:21 -1049.379407 14.384185 BFGS: 316 12:15:21 -1050.782079 14.340543 BFGS: 317 12:15:21 -1052.226175 14.326051 BFGS: 318 12:15:21 -1053.707978 14.317947 BFGS: 319 12:15:22 -1055.234555 14.328375 BFGS: 320 12:15:22 -1056.802533 14.339177 BFGS: 321 12:15:22 -1058.430570 14.374177 BFGS: 322 12:15:22 -1060.112088 14.418946 BFGS: 323 12:15:22 -1061.865938 14.476331 BFGS: 324 12:15:22 -1063.686861 14.535401 BFGS: 325 12:15:22 -1065.591527 14.607468 BFGS: 326 12:15:22 -1067.576494 14.731632 BFGS: 327 12:15:23 -1069.614343 14.818322 BFGS: 328 12:15:23 -1071.823606 14.938176 BFGS: 329 12:15:23 -1074.131805 15.067787 BFGS: 330 12:15:23 -1076.546662 15.204521 BFGS: 331 12:15:23 -1079.081891 15.342962 BFGS: 332 12:15:23 -1081.743156 15.484975 BFGS: 333 12:15:23 -1084.528988 15.626310 BFGS: 334 12:15:23 -1087.432700 15.759957 BFGS: 335 12:15:23 -1090.431591 15.890207 BFGS: 336 12:15:23 -1093.504744 16.028940 BFGS: 337 12:15:23 -1096.559361 16.103085 BFGS: 338 12:15:23 -1099.501871 16.136418 BFGS: 339 12:15:23 -1102.175735 16.111286 BFGS: 340 12:15:24 -1104.470329 16.002844 BFGS: 341 12:15:24 -1106.365248 15.839736 BFGS: 342 12:15:24 -1108.494412 16.221290 BFGS: 343 12:15:24 -1111.090304 16.684228 BFGS: 344 12:15:24 -1112.882927 17.091095 BFGS: 345 12:15:24 -1114.690061 17.396573 BFGS: 346 12:15:24 -1116.434488 17.856549 BFGS: 347 12:15:25 -1118.119516 18.119302 BFGS: 348 12:15:25 -1119.786005 18.596744 BFGS: 349 12:15:25 -1121.351634 18.838646 BFGS: 350 12:15:25 -1122.930410 19.235652 BFGS: 351 12:15:25 -1124.450300 19.512258 BFGS: 352 12:15:25 -1125.980763 19.828029 BFGS: 353 12:15:25 -1127.477023 20.076913 BFGS: 354 12:15:25 -1128.992430 20.331078 BFGS: 355 12:15:25 -1130.493587 20.535083 BFGS: 356 12:15:25 -1132.010670 20.735094 BFGS: 357 12:15:25 -1133.534202 20.965926 BFGS: 358 12:15:25 -1135.100628 21.184483 BFGS: 359 12:15:25 -1136.694343 21.394513 BFGS: 360 12:15:25 -1138.392168 21.582833 BFGS: 361 12:15:25 -1140.120521 21.772216 BFGS: 362 12:15:26 -1142.031968 21.958092 BFGS: 363 12:15:26 -1143.967001 22.176864 BFGS: 364 12:15:26 -1146.076231 22.352052 BFGS: 365 12:15:26 -1148.207756 22.596390 BFGS: 366 12:15:26 -1150.456339 22.805710 BFGS: 367 12:15:26 -1152.674133 23.066977 BFGS: 368 12:15:26 -1154.940040 23.288188 BFGS: 369 12:15:26 -1157.126049 23.526698 BFGS: 370 12:15:26 -1159.318064 23.716086 BFGS: 371 12:15:26 -1161.409199 23.893943 BFGS: 372 12:15:26 -1163.515663 24.013636 BFGS: 373 12:15:26 -1165.561859 24.107278 BFGS: 374 12:15:27 -1167.672207 24.133691 BFGS: 375 12:15:27 -1169.794902 24.134375 BFGS: 376 12:15:27 -1172.038255 24.070097 BFGS: 377 12:15:27 -1174.343656 23.982544 BFGS: 378 12:15:27 -1176.837810 23.856164 BFGS: 379 12:15:27 -1179.394525 24.578995 BFGS: 380 12:15:27 -1182.201496 26.175467 BFGS: 381 12:15:27 -1185.086941 27.726870 BFGS: 382 12:15:27 -1188.262028 29.148757 BFGS: 383 12:15:27 -1191.552503 30.538846 BFGS: 384 12:15:27 -1195.168061 31.673869 BFGS: 385 12:15:27 -1198.948780 32.714874 BFGS: 386 12:15:27 -1202.755645 33.076902 BFGS: 387 12:15:28 -1206.740175 33.065866 BFGS: 388 12:15:28 -1211.121349 31.605429 BFGS: 389 12:15:28 -1216.140793 28.824941 BFGS: 390 12:15:28 -1220.428773 24.473524 BFGS: 391 12:15:28 -1223.948577 21.563055 BFGS: 392 12:15:28 -1225.963752 21.263724 BFGS: 393 12:15:28 -1227.918840 21.156161 BFGS: 394 12:15:28 -1229.463951 21.158829 BFGS: 395 12:15:28 -1230.980768 21.390774 BFGS: 396 12:15:28 -1232.319772 21.433322 BFGS: 397 12:15:28 -1233.586620 21.514250 BFGS: 398 12:15:28 -1234.747605 21.526986 BFGS: 399 12:15:28 -1235.824421 21.530198 BFGS: 400 12:15:29 -1236.807024 21.478416 BFGS: 401 12:15:29 -1237.712898 21.410774 BFGS: 402 12:15:29 -1238.536289 21.306926 BFGS: 403 12:15:29 -1239.291684 21.185531 BFGS: 404 12:15:29 -1239.979941 21.037286 BFGS: 405 12:15:29 -1240.610356 20.857586 BFGS: 406 12:15:29 -1241.189472 20.678166 BFGS: 407 12:15:29 -1241.723132 20.484158 BFGS: 408 12:15:29 -1242.223473 20.287113 BFGS: 409 12:15:29 -1242.704203 20.096000 BFGS: 410 12:15:29 -1243.164502 19.907576 BFGS: 411 12:15:30 -1243.620882 19.733572 BFGS: 412 12:15:30 -1244.083454 19.578253 BFGS: 413 12:15:30 -1244.555791 19.438980 BFGS: 414 12:15:30 -1245.054847 19.323430 BFGS: 415 12:15:30 -1245.591553 19.231017 BFGS: 416 12:15:30 -1246.167261 19.154486 BFGS: 417 12:15:30 -1246.743965 19.131180 BFGS: 418 12:15:30 -1247.327158 19.091944 BFGS: 419 12:15:30 -1247.920274 19.076153 BFGS: 420 12:15:30 -1248.526747 19.041689 BFGS: 421 12:15:31 -1249.146696 19.031006 BFGS: 422 12:15:31 -1249.779466 18.982001 BFGS: 423 12:15:31 -1250.423194 18.950234 BFGS: 424 12:15:31 -1251.060374 18.848840 BFGS: 425 12:15:31 -1251.695116 18.734366 BFGS: 426 12:15:31 -1252.312294 18.556052 BFGS: 427 12:15:31 -1252.903539 18.358268 BFGS: 428 12:15:31 -1253.465343 18.063140 BFGS: 429 12:15:31 -1254.004236 17.741295 BFGS: 430 12:15:31 -1254.538065 17.233736 BFGS: 431 12:15:31 -1255.082439 16.672240 BFGS: 432 12:15:31 -1255.638985 15.506841 BFGS: 433 12:15:31 -1256.040613 15.055539 BFGS: 434 12:15:32 -1256.470513 13.446826 BFGS: 435 12:15:32 -1256.848005 13.434232 BFGS: 436 12:15:32 -1257.106652 13.016472 BFGS: 437 12:15:32 -1257.301259 12.707746 BFGS: 438 12:15:32 -1257.402329 12.349819 BFGS: 439 12:15:32 -1257.557208 11.424710 BFGS: 440 12:15:32 -1257.644380 11.176795 BFGS: 441 12:15:32 -1257.703946 11.081160 BFGS: 442 12:15:32 -1257.726842 10.912643 BFGS: 443 12:15:32 -1257.740070 10.680165 BFGS: 444 12:15:32 -1257.745092 10.575291 BFGS: 445 12:15:32 -1257.757202 10.315831 BFGS: 446 12:15:32 -1257.762850 10.411607 BFGS: 447 12:15:32 -1257.767709 10.451851 BFGS: 448 12:15:33 -1257.769544 10.445160 BFGS: 449 12:15:33 -1257.771523 10.400285 BFGS: 450 12:15:33 -1257.772243 10.386844 BFGS: 451 12:15:33 -1257.772688 10.386119 BFGS: 452 12:15:33 -1257.772874 10.393318 BFGS: 453 12:15:33 -1257.772986 10.409640 BFGS: 454 12:15:33 -1257.773008 10.412663 BFGS: 455 12:15:33 -1257.773064 10.427326 BFGS: 456 12:15:33 -1257.773074 10.426692 BFGS: 457 12:15:33 -1257.773101 10.422714 BFGS: 458 12:15:33 -1257.773179 10.415153 BFGS: 459 12:15:33 -1257.773342 10.403508 BFGS: 460 12:15:34 -1257.773817 10.382183 BFGS: 461 12:15:34 -1257.774938 10.350287 BFGS: 462 12:15:34 -1257.778064 10.295791 BFGS: 463 12:15:34 -1257.785741 10.311252 BFGS: 464 12:15:34 -1257.806511 10.347012 BFGS: 465 12:15:34 -1257.858717 10.387680 BFGS: 466 12:15:34 -1257.997550 10.422477 BFGS: 467 12:15:34 -1258.349697 10.465312 BFGS: 468 12:15:34 -1259.233393 10.613017 BFGS: 469 12:15:34 -1260.101738 10.489972 BFGS: 470 12:15:34 -1261.018915 10.281698 BFGS: 471 12:15:34 -1261.961734 10.045789 BFGS: 472 12:15:34 -1262.923753 9.806848 BFGS: 473 12:15:35 -1263.888990 9.548290 BFGS: 474 12:15:35 -1264.847882 9.285649 BFGS: 475 12:15:35 -1265.795934 9.018124 BFGS: 476 12:15:35 -1266.720423 8.750800 BFGS: 477 12:15:35 -1267.633153 8.473084 BFGS: 478 12:15:35 -1268.522032 8.189673 BFGS: 479 12:15:35 -1269.385455 7.898380 BFGS: 480 12:15:35 -1270.216456 7.595633 BFGS: 481 12:15:35 -1271.013942 7.298966 BFGS: 482 12:15:35 -1271.783270 6.988563 BFGS: 483 12:15:35 -1272.522346 6.665122 BFGS: 484 12:15:35 -1273.225642 6.332758 BFGS: 485 12:15:35 -1273.890917 5.995848 BFGS: 486 12:15:35 -1274.518135 5.647195 BFGS: 487 12:15:36 -1275.106366 5.287805 BFGS: 488 12:15:36 -1275.649030 4.926308 BFGS: 489 12:15:36 -1276.154629 4.548040 BFGS: 490 12:15:36 -1276.607158 4.188472 BFGS: 491 12:15:36 -1277.008248 3.854306 BFGS: 492 12:15:36 -1277.385607 3.484520 BFGS: 493 12:15:36 -1277.712894 3.095686 BFGS: 494 12:15:36 -1278.000474 2.706679 BFGS: 495 12:15:36 -1278.237669 2.300963 BFGS: 496 12:15:36 -1278.432861 2.511478 BFGS: 497 12:15:36 -1278.584048 2.825703 BFGS: 498 12:15:36 -1278.698372 3.136089 BFGS: 499 12:15:37 -1278.775436 3.401529 BFGS: 500 12:15:37 -1278.832181 3.678067 BFGS: 501 12:15:37 -1278.860304 3.764868 BFGS: 502 12:15:37 -1278.873500 3.905428 BFGS: 503 12:15:37 -1278.880322 3.869088 BFGS: 504 12:15:37 -1278.890294 3.790395 BFGS: 505 12:15:37 -1278.898125 3.748004 BFGS: 506 12:15:37 -1278.916682 3.787996 BFGS: 507 12:15:37 -1278.954388 3.926364 BFGS: 508 12:15:37 -1279.029625 3.998232 BFGS: 509 12:15:37 -1279.179021 3.897301 BFGS: 510 12:15:37 -1279.348692 3.650822 BFGS: 511 12:15:38 -1279.532939 3.559466 BFGS: 512 12:15:38 -1279.725000 3.535306 BFGS: 513 12:15:38 -1279.914514 3.338260 BFGS: 514 12:15:38 -1280.093555 3.009104 BFGS: 515 12:15:38 -1280.254491 2.572978 BFGS: 516 12:15:38 -1280.390029 2.045158 BFGS: 517 12:15:38 -1280.492541 1.435283 BFGS: 518 12:15:38 -1280.555397 1.036544 BFGS: 519 12:15:38 -1280.572353 1.014140 BFGS: 520 12:15:38 -1280.575856 0.940214 BFGS: 521 12:15:38 -1280.584661 0.740777 BFGS: 522 12:15:38 -1280.587096 0.863829 BFGS: 523 12:15:38 -1280.593470 1.057845 BFGS: 524 12:15:39 -1280.602149 1.143289 BFGS: 525 12:15:39 -1280.619972 1.073093 BFGS: 526 12:15:39 -1280.639494 0.711273 BFGS: 527 12:15:39 -1280.650898 0.232929 BFGS: 528 12:15:39 -1280.653105 0.045185 BFGS: 529 12:15:39 -1280.653261 0.011890 BFGS: 530 12:15:39 -1280.653268 0.003351 BFGS: 531 12:15:39 -1280.653269 0.001133 BFGS: 532 12:15:39 -1280.653269 0.000272 BFGS: 533 12:15:39 -1280.653269 0.000078 BFGS: 534 12:15:39 -1280.653269 0.000031 BFGS: 535 12:15:39 -1280.653269 0.000008 BFGS: 536 12:15:39 -1280.653269 0.000001 BFGS: 537 12:15:40 -1280.653269 0.000000 BFGS: 538 12:15:40 -1280.653269 0.000000 BFGS: 539 12:15:40 -1280.653269 0.000000 BFGS: 540 12:15:40 -1280.653269 0.000000 Minimization converged after 540 steps. Maximum force component: 9.893848240185353e-09 eV/Angstrom Maximum stress component: 4.964907744791436e-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 9.71073030e-01] [6.66666667e-01 3.33333333e-01 3.04406364e-01] [3.33333333e-01 6.66666667e-01 6.37739697e-01] [4.73851600e-18 0.00000000e+00 8.05570426e-01] [6.66666667e-01 3.33333333e-01 1.38903759e-01] [3.33333333e-01 6.66666667e-01 4.72237093e-01] [8.52250716e-18 0.00000000e+00 7.03890242e-01] [6.66666667e-01 3.33333333e-01 3.72235758e-02] [3.33333333e-01 6.66666667e-01 3.70556909e-01] [8.53102790e-17 0.00000000e+00 5.39353269e-01] [6.66666667e-01 3.33333333e-01 8.72686603e-01] [3.33333333e-01 6.66666667e-01 2.06019936e-01] [8.78350551e-17 0.00000000e+00 4.38816958e-01] [6.66666667e-01 3.33333333e-01 7.72150291e-01] [3.33333333e-01 6.66666667e-01 1.05483625e-01] [9.16227401e-17 0.00000000e+00 3.37369454e-01] [6.66666667e-01 3.33333333e-01 6.70702788e-01] [3.33333333e-01 6.66666667e-01 4.03612110e-03] [9.41539785e-17 1.00000000e+00 2.13436977e-01] [6.66666667e-01 3.33333333e-01 5.46770311e-01] [3.33333333e-01 6.66666667e-01 8.80103644e-01] [9.92027958e-17 1.00000000e+00 7.14556790e-02] [6.66666667e-01 3.33333333e-01 4.04789012e-01] [3.33333333e-01 6.66666667e-01 7.38122346e-01] [1.02045841e-16 1.00000000e+00 2.02060566e-02] [6.66666667e-01 3.33333333e-01 3.53539390e-01] [3.33333333e-01 6.66666667e-01 6.86872723e-01] [3.78926273e-18 0.00000000e+00 8.58001369e-01] [6.66666667e-01 3.33333333e-01 1.91334702e-01] [3.33333333e-01 6.66666667e-01 5.24668035e-01] [7.57516207e-18 0.00000000e+00 7.55001703e-01] [6.66666667e-01 3.33333333e-01 8.83350359e-02] [3.33333333e-01 6.66666667e-01 4.21668369e-01] [8.43630937e-17 0.00000000e+00 5.87260164e-01] [6.66666667e-01 3.33333333e-01 9.20593497e-01] [3.33333333e-01 6.66666667e-01 2.53926831e-01] [8.68888754e-17 0.00000000e+00 4.89885526e-01] [6.66666667e-01 3.33333333e-01 8.23218859e-01] [3.33333333e-01 6.66666667e-01 1.56552192e-01] [9.06747662e-17 0.00000000e+00 3.88037131e-01] [6.66666667e-01 3.33333333e-01 7.21370464e-01] [3.33333333e-01 6.66666667e-01 5.47037974e-02] [9.32058791e-17 1.00000000e+00 2.88003510e-01] [6.66666667e-01 3.33333333e-01 6.21336843e-01] [3.33333333e-01 6.66666667e-01 9.54670176e-01] [9.82557734e-17 1.00000000e+00 1.22428809e-01] [6.66666667e-01 3.33333333e-01 4.55762143e-01] [3.33333333e-01 6.66666667e-01 7.89095476e-01]] cellpar = Cell([[2.9460427915295404, 2.3502292080674817e-17, 2.7218243490034657e-15], [-1.47302139576477, 2.551347898100625, 1.3559723667333406e-14], [3.757077211908777e-14, 3.460237707951822e-13, 36.275586899440505]]) forces = [[-4.78801431e-24 -4.40972244e-23 -4.62295608e-09] [-4.78801431e-24 -4.40972244e-23 -4.62295608e-09] [-4.78801431e-24 -4.40972244e-23 -4.62295608e-09] [-9.46895240e-25 -8.72216068e-24 -9.14380372e-10] [-9.46895240e-25 -8.72216068e-24 -9.14380372e-10] [-9.46895240e-25 -8.72216068e-24 -9.14380372e-10] [-7.79189739e-24 -7.17627444e-23 -7.52328566e-09] [-7.79189739e-24 -7.17627444e-23 -7.52328566e-09] [-7.79189739e-24 -7.17627444e-23 -7.52328566e-09] [-4.26615049e-24 -3.92909008e-23 -4.11908258e-09] [-4.26615049e-24 -3.92909008e-23 -4.11908258e-09] [-4.26615049e-24 -3.92909008e-23 -4.11908258e-09] [ 6.93037042e-24 6.38281507e-23 6.69145828e-09] [ 6.93037042e-24 6.38281507e-23 6.69145828e-09] [ 6.93037042e-24 6.38281507e-23 6.69145828e-09] [-5.90336545e-24 -5.43695180e-23 -5.69985747e-09] [-5.90336545e-24 -5.43695180e-23 -5.69985747e-09] [-5.90336545e-24 -5.43695180e-23 -5.69985747e-09] [-4.89114323e-25 -4.50452250e-24 -4.72237024e-10] [-4.89110192e-25 -4.50452250e-24 -4.72237024e-10] [-4.89110192e-25 -4.50453682e-24 -4.72237024e-10] [ 2.78769900e-24 2.56758144e-23 2.69172571e-09] [ 2.78769900e-24 2.56758144e-23 2.69172571e-09] [ 2.78769900e-24 2.56758144e-23 2.69172571e-09] [ 4.85785406e-24 4.47416227e-23 4.69049992e-09] [ 4.85777142e-24 4.47416227e-23 4.69049992e-09] [ 4.85780448e-24 4.47416513e-23 4.69049992e-09] [ 5.09741913e-24 4.69468177e-23 4.92169472e-09] [ 5.09741913e-24 4.69468177e-23 4.92169472e-09] [ 5.09741913e-24 4.69468177e-23 4.92169472e-09] [-3.98081717e-25 -3.66630040e-24 -3.84358561e-10] [-3.98081717e-25 -3.66630040e-24 -3.84358561e-10] [-3.98081717e-25 -3.66630040e-24 -3.84358561e-10] [ 1.02470987e-23 9.43749493e-23 9.89384824e-09] [ 1.02470987e-23 9.43749493e-23 9.89384824e-09] [ 1.02470987e-23 9.43749493e-23 9.89384824e-09] [-1.01040692e-23 -9.30576596e-23 -9.75574946e-09] [-1.01040692e-23 -9.30576596e-23 -9.75574946e-09] [-1.01040692e-23 -9.30576596e-23 -9.75574946e-09] [-4.47252521e-24 -4.11915952e-23 -4.31834290e-09] [-4.47252521e-24 -4.11915952e-23 -4.31834290e-09] [-4.47252521e-24 -4.11915952e-23 -4.31834290e-09] [ 2.84015124e-25 2.61514749e-24 2.74160384e-10] [ 2.83982072e-25 2.61514749e-24 2.74160384e-10] [ 2.84031651e-25 2.61510455e-24 2.74160384e-10] [ 8.95570076e-24 8.24799471e-23 8.64684133e-09] [ 8.95576686e-24 8.24799471e-23 8.64684133e-09] [ 8.95570076e-24 8.24799471e-23 8.64684133e-09]] stress = [-1.60295728e-10 -1.60295728e-10 -4.96490774e-10 4.62382260e-24 2.93459512e-25 4.22118689e-26] energy per atom = -26.680276436509335 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0