element(s): ['C', 'Si'] AFLOW prototype label: AB_hR14_160_7a_7a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0946842', '17.168344', '0.9642104', '0.58332227', '0.20240098', '0.82131012', '0.10711776', '0.39282761', '0.67860791', '6.4307886e-06', '0.6190462', '0.23813104', '0.85712052', '0.14281281', '0.42855833', '0.71431631'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.9642104 ] [0. 0. 0.58332227] [0. 0. 0.20240098] [0. 0. 0.82131012] [0. 0. 0.10711776] [0. 0. 0.39282761] [0. 0. 0.67860791] [0. 0. 0. ] [0. 0. 0.6190462 ] [0. 0. 0.23813104] [0. 0. 0.85712052] [0. 0. 0.14281281] [0. 0. 0.42855833] [0. 0. 0.71431631]] spacegroup = 160 cell = [[3.0947, 0, 0], [-1.54735, 2.6800888170917, 0], [0, 0, 53.1306]] ========================================= Step Time Energy fmax BFGS: 0 13:14:48 -96.842675 21.411114 BFGS: 1 13:14:48 -100.054300 21.305601 BFGS: 2 13:14:49 -103.064670 20.694916 BFGS: 3 13:14:49 -106.123333 20.337377 BFGS: 4 13:14:49 -109.117547 19.936378 BFGS: 5 13:14:50 -112.043812 19.567487 BFGS: 6 13:14:50 -114.917671 19.178286 BFGS: 7 13:14:50 -117.726781 18.825881 BFGS: 8 13:14:50 -120.479774 18.452797 BFGS: 9 13:14:51 -123.169633 18.122194 BFGS: 10 13:14:51 -125.813231 17.800613 BFGS: 11 13:14:51 -128.395889 17.481497 BFGS: 12 13:14:52 -130.923305 17.169003 BFGS: 13 13:14:53 -133.400037 16.867802 BFGS: 14 13:14:53 -135.824249 16.562621 BFGS: 15 13:14:54 -138.196109 16.268276 BFGS: 16 13:14:54 -140.517720 15.974758 BFGS: 17 13:14:54 -142.792207 15.687961 BFGS: 18 13:14:55 -145.015833 15.403984 BFGS: 19 13:14:55 -147.191551 15.126755 BFGS: 20 13:14:55 -149.318331 14.849895 BFGS: 21 13:14:55 -151.400508 14.583956 BFGS: 22 13:14:55 -153.436316 14.314497 BFGS: 23 13:14:55 -155.429276 14.054068 BFGS: 24 13:14:56 -157.379918 13.796356 BFGS: 25 13:14:56 -159.290939 13.536500 BFGS: 26 13:14:56 -161.165348 13.289609 BFGS: 27 13:14:56 -163.000806 13.030263 BFGS: 28 13:14:56 -164.801838 12.790517 BFGS: 29 13:14:56 -166.565060 12.541126 BFGS: 30 13:14:56 -168.293220 12.302342 BFGS: 31 13:14:56 -169.985584 12.062654 BFGS: 32 13:14:56 -171.643311 11.827960 BFGS: 33 13:14:56 -173.266592 11.595352 BFGS: 34 13:14:56 -174.856057 11.366155 BFGS: 35 13:14:57 -176.412125 11.139727 BFGS: 36 13:14:57 -177.935300 10.916304 BFGS: 37 13:14:57 -179.426042 10.695740 BFGS: 38 13:14:57 -180.884823 10.478048 BFGS: 39 13:14:57 -182.312100 10.263175 BFGS: 40 13:14:57 -183.708328 10.051095 BFGS: 41 13:14:57 -185.074857 9.853714 BFGS: 42 13:14:57 -186.421378 9.672866 BFGS: 43 13:14:57 -187.767202 9.648342 BFGS: 44 13:14:58 -189.113109 9.645278 BFGS: 45 13:14:58 -190.419946 9.624343 BFGS: 46 13:14:58 -191.718140 9.609244 BFGS: 47 13:14:58 -193.016102 9.594300 BFGS: 48 13:14:58 -194.315527 9.593118 BFGS: 49 13:14:58 -195.647470 9.613494 BFGS: 50 13:14:59 -197.036579 9.653615 BFGS: 51 13:14:59 -198.517412 9.714090 BFGS: 52 13:14:59 -200.027519 9.760971 BFGS: 53 13:14:59 -201.628145 9.817008 BFGS: 54 13:15:00 -203.230434 9.857558 BFGS: 55 13:15:00 -204.971108 9.914688 BFGS: 56 13:15:00 -206.762665 9.966786 BFGS: 57 13:15:00 -208.566882 9.990033 BFGS: 58 13:15:00 -210.353663 10.013007 BFGS: 59 13:15:00 -211.790676 10.000217 BFGS: 60 13:15:01 -213.177252 9.980146 BFGS: 61 13:15:02 -214.560398 9.957422 BFGS: 62 13:15:02 -215.945210 9.933915 BFGS: 63 13:15:02 -217.340780 9.915336 BFGS: 64 13:15:02 -218.737835 9.902349 BFGS: 65 13:15:03 -220.117860 9.891940 BFGS: 66 13:15:03 -221.461176 9.880910 BFGS: 67 13:15:03 -222.755202 9.867452 BFGS: 68 13:15:03 -223.996121 9.851840 BFGS: 69 13:15:04 -225.179729 9.835225 BFGS: 70 13:15:04 -226.296237 9.817747 BFGS: 71 13:15:04 -227.337575 9.798358 BFGS: 72 13:15:04 -228.309593 9.776263 BFGS: 73 13:15:05 -229.230693 9.751319 BFGS: 74 13:15:05 -230.119852 9.723337 BFGS: 75 13:15:05 -230.991538 9.691992 BFGS: 76 13:15:05 -231.856220 9.657142 BFGS: 77 13:15:05 -232.721576 9.618978 BFGS: 78 13:15:05 -233.593279 9.578014 BFGS: 79 13:15:05 -234.475565 9.535016 BFGS: 80 13:15:05 -235.371199 9.490850 BFGS: 81 13:15:06 -236.280602 9.446123 BFGS: 82 13:15:06 -237.200890 9.400691 BFGS: 83 13:15:06 -238.126385 9.353476 BFGS: 84 13:15:06 -239.050982 9.302868 BFGS: 85 13:15:06 -239.970412 9.247346 BFGS: 86 13:15:06 -240.882674 9.185806 BFGS: 87 13:15:07 -241.787111 9.117540 BFGS: 88 13:15:08 -242.683418 9.042041 BFGS: 89 13:15:08 -243.571304 8.958843 BFGS: 90 13:15:08 -244.450832 8.867454 BFGS: 91 13:15:08 -245.322996 8.767388 BFGS: 92 13:15:08 -246.189979 8.658189 BFGS: 93 13:15:08 -247.054889 8.539424 BFGS: 94 13:15:08 -247.921208 8.410670 BFGS: 95 13:15:09 -248.792403 8.271528 BFGS: 96 13:15:09 -249.671823 8.123306 BFGS: 97 13:15:09 -250.559720 7.964373 BFGS: 98 13:15:09 -251.457413 7.793755 BFGS: 99 13:15:09 -252.367952 7.611766 BFGS: 100 13:15:10 -253.293292 7.418396 BFGS: 101 13:15:10 -254.235554 7.226338 BFGS: 102 13:15:10 -255.213751 7.016547 BFGS: 103 13:15:10 -256.188342 6.788674 BFGS: 104 13:15:10 -257.178457 6.543001 BFGS: 105 13:15:10 -258.218488 6.279414 BFGS: 106 13:15:10 -259.316387 6.008970 BFGS: 107 13:15:11 -260.348346 5.758740 BFGS: 108 13:15:11 -261.376860 5.482834 BFGS: 109 13:15:11 -262.413942 5.174914 BFGS: 110 13:15:11 -263.463679 4.814870 BFGS: 111 13:15:11 -264.409484 4.393862 BFGS: 112 13:15:12 -265.228651 3.979007 BFGS: 113 13:15:12 -265.993828 4.555976 BFGS: 114 13:15:12 -266.685450 4.993740 BFGS: 115 13:15:12 -267.307446 5.254533 BFGS: 116 13:15:12 -267.861834 5.379320 BFGS: 117 13:15:13 -268.356624 5.366409 BFGS: 118 13:15:13 -268.799503 5.226654 BFGS: 119 13:15:13 -269.196874 4.968836 BFGS: 120 13:15:13 -269.553006 4.584754 BFGS: 121 13:15:14 -269.870357 4.012817 BFGS: 122 13:15:14 -270.149246 3.419366 BFGS: 123 13:15:14 -270.386139 2.842351 BFGS: 124 13:15:14 -270.577883 2.594074 BFGS: 125 13:15:14 -270.730020 2.688535 BFGS: 126 13:15:14 -270.814413 2.579369 BFGS: 127 13:15:14 -270.919312 2.390934 BFGS: 128 13:15:14 -271.187667 1.820644 BFGS: 129 13:15:15 -271.556010 3.381900 BFGS: 130 13:15:15 -271.788077 4.346915 BFGS: 131 13:15:15 -272.991811 6.863019 BFGS: 132 13:15:15 -274.071685 5.183715 BFGS: 133 13:15:15 -274.448482 6.628273 BFGS: 134 13:15:15 -274.869926 2.433276 BFGS: 135 13:15:15 -275.162691 2.465648 BFGS: 136 13:15:15 -275.734849 2.596637 BFGS: 137 13:15:15 -275.923370 2.832811 BFGS: 138 13:15:15 -276.118871 2.670018 BFGS: 139 13:15:15 -276.507909 2.923608 BFGS: 140 13:15:15 -276.842846 2.727050 BFGS: 141 13:15:16 -277.023729 2.561469 BFGS: 142 13:15:16 -277.102706 2.077846 BFGS: 143 13:15:16 -277.150042 1.908622 BFGS: 144 13:15:16 -277.205614 1.690575 BFGS: 145 13:15:16 -277.255865 1.582848 BFGS: 146 13:15:16 -277.305987 1.617156 BFGS: 147 13:15:17 -277.343732 1.910850 BFGS: 148 13:15:17 -277.375247 2.137023 BFGS: 149 13:15:17 -277.395002 2.176040 BFGS: 150 13:15:17 -277.404321 2.106653 BFGS: 151 13:15:17 -277.408716 2.054977 BFGS: 152 13:15:17 -277.411092 2.044467 BFGS: 153 13:15:18 -277.412475 2.065823 BFGS: 154 13:15:18 -277.413630 2.117602 BFGS: 155 13:15:18 -277.414305 2.159925 BFGS: 156 13:15:18 -277.415013 2.202550 BFGS: 157 13:15:18 -277.415667 2.215335 BFGS: 158 13:15:18 -277.416696 2.194338 BFGS: 159 13:15:19 -277.417711 2.132577 BFGS: 160 13:15:19 -277.418555 2.057320 BFGS: 161 13:15:19 -277.419147 2.012645 BFGS: 162 13:15:19 -277.419709 2.002659 BFGS: 163 13:15:19 -277.420302 2.033566 BFGS: 164 13:15:19 -277.420801 2.097822 BFGS: 165 13:15:20 -277.421100 2.154782 BFGS: 166 13:15:20 -277.421279 2.186744 BFGS: 167 13:15:20 -277.421410 2.203000 BFGS: 168 13:15:21 -277.421497 2.205911 BFGS: 169 13:15:21 -277.421549 2.201663 BFGS: 170 13:15:21 -277.421573 2.196703 BFGS: 171 13:15:22 -277.421584 2.192924 BFGS: 172 13:15:22 -277.421589 2.191108 BFGS: 173 13:15:23 -277.421590 2.189381 BFGS: 174 13:15:23 -277.421590 2.189376 BFGS: 175 13:15:23 -277.421591 2.189284 BFGS: 176 13:15:23 -277.421593 2.189528 BFGS: 177 13:15:24 -277.421596 2.190432 BFGS: 178 13:15:24 -277.421602 2.192515 BFGS: 179 13:15:24 -277.421607 2.195146 BFGS: 180 13:15:25 -277.421609 2.196513 BFGS: 181 13:15:25 -277.421610 2.196583 BFGS: 182 13:15:25 -277.421610 2.196467 BFGS: 183 13:15:25 -277.421610 2.196295 BFGS: 184 13:15:26 -277.421610 2.196275 BFGS: 185 13:15:26 -277.421610 2.196030 BFGS: 186 13:15:26 -277.421610 2.195764 BFGS: 187 13:15:26 -277.421611 2.195247 BFGS: 188 13:15:26 -277.421613 2.194458 BFGS: 189 13:15:27 -277.421620 2.193136 BFGS: 190 13:15:27 -277.421636 2.190988 BFGS: 191 13:15:27 -277.421678 2.187422 BFGS: 192 13:15:27 -277.421788 2.181457 BFGS: 193 13:15:27 -277.422076 2.171273 BFGS: 194 13:15:27 -277.422830 2.153440 BFGS: 195 13:15:28 -277.424796 2.121106 BFGS: 196 13:15:28 -277.429888 2.060075 BFGS: 197 13:15:28 -277.442869 1.940368 BFGS: 198 13:15:28 -277.474623 1.701070 BFGS: 199 13:15:28 -277.534252 1.419764 BFGS: 200 13:15:28 -277.602934 1.311376 BFGS: 201 13:15:28 -277.677531 1.220348 BFGS: 202 13:15:28 -277.736601 1.104046 BFGS: 203 13:15:28 -277.797418 0.821299 BFGS: 204 13:15:28 -277.837977 0.499784 BFGS: 205 13:15:28 -277.858311 0.183662 BFGS: 206 13:15:29 -277.859967 0.072368 BFGS: 207 13:15:29 -277.860076 0.019936 BFGS: 208 13:15:29 -277.860102 0.003777 BFGS: 209 13:15:29 -277.860102 0.001163 BFGS: 210 13:15:29 -277.860102 0.000076 BFGS: 211 13:15:29 -277.860102 0.000015 BFGS: 212 13:15:30 -277.860102 0.000001 BFGS: 213 13:15:30 -277.860102 0.000000 BFGS: 214 13:15:30 -277.860102 0.000000 BFGS: 215 13:15:30 -277.860102 0.000000 BFGS: 216 13:15:31 -277.860102 0.000000 Minimization converged after 216 steps. Maximum force component: 5.55052672342645e-09 eV/Angstrom Maximum stress component: 9.266786740586114e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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'] basis = [[4.05048156e-18 2.96515830e-18 9.68449345e-01] [6.66666667e-01 3.33333333e-01 3.01782678e-01] [3.33333333e-01 6.66666667e-01 6.35116011e-01] [4.71574273e-17 3.45216328e-17 5.84383325e-01] [6.66666667e-01 3.33333333e-01 9.17716659e-01] [3.33333333e-01 6.66666667e-01 2.51049992e-01] [9.02681260e-17 6.60808545e-17 1.99048302e-01] [6.66666667e-01 3.33333333e-01 5.32381635e-01] [3.33333333e-01 6.66666667e-01 8.65714968e-01] [2.02231951e-17 1.48044063e-17 8.18116631e-01] [6.66666667e-01 3.33333333e-01 1.51449964e-01] [3.33333333e-01 6.66666667e-01 4.84783298e-01] [1.01051787e-16 7.39750425e-17 1.20569778e-01] [6.66666667e-01 3.33333333e-01 4.53903111e-01] [3.33333333e-01 6.66666667e-01 7.87236445e-01] [6.87166263e-17 5.03040618e-17 4.03408737e-01] [6.66666667e-01 3.33333333e-01 7.36742071e-01] [3.33333333e-01 6.66666667e-01 7.00754039e-02] [3.63734921e-17 2.66272443e-17 6.85909448e-01] [6.66666667e-01 3.33333333e-01 1.92427812e-02] [3.33333333e-01 6.66666667e-01 3.52576115e-01] [1.13174821e-16 8.28497188e-17 6.61589496e-03] [6.66666667e-01 3.33333333e-01 3.39949228e-01] [3.33333333e-01 6.66666667e-01 6.73282562e-01] [4.31143780e-17 3.15619152e-17 6.22497755e-01] [6.66666667e-01 3.33333333e-01 9.55831088e-01] [3.33333333e-01 6.66666667e-01 2.89164421e-01] [8.62243829e-17 6.31206291e-17 2.38362066e-01] [6.66666667e-01 3.33333333e-01 5.71695399e-01] [3.33333333e-01 6.66666667e-01 9.05028733e-01] [1.61703595e-17 1.18375247e-17 8.54146317e-01] [6.66666667e-01 3.33333333e-01 1.87479651e-01] [3.33333333e-01 6.66666667e-01 5.20812984e-01] [9.70120065e-17 7.10177177e-17 1.59557961e-01] [6.66666667e-01 3.33333333e-01 4.92891295e-01] [3.33333333e-01 6.66666667e-01 8.26224628e-01] [6.46728085e-17 4.73437817e-17 4.41558757e-01] [6.66666667e-01 3.33333333e-01 7.74892090e-01] [3.33333333e-01 6.66666667e-01 1.08225423e-01] [3.23322004e-17 2.36688134e-17 7.24084841e-01] [6.66666667e-01 3.33333333e-01 5.74181740e-02] [3.33333333e-01 6.66666667e-01 3.90751507e-01]] cellpar = Cell([[3.5340480910179495, 6.220200086495781e-17, 2.3442503957516875e-15], [-1.7670240455089747, 3.0605754250174417, -2.346644440344344e-15], [4.341650547914939e-14, -2.4715588673119277e-14, 56.58945602949905]]) forces = [[ 8.87219492e-25 -5.05064878e-25 1.15640971e-09] [ 8.87219492e-25 -5.05064878e-25 1.15640971e-09] [ 8.87219492e-25 -5.05064878e-25 1.15640971e-09] [-3.94173697e-25 2.24390122e-25 -5.13769471e-10] [-3.94173697e-25 2.24390122e-25 -5.13769471e-10] [-3.94173697e-25 2.24390122e-25 -5.13769471e-10] [ 4.25846952e-24 -2.42420665e-24 5.55052672e-09] [ 4.25846952e-24 -2.42420665e-24 5.55052672e-09] [ 4.25846952e-24 -2.42420665e-24 5.55052672e-09] [-3.73455337e-24 2.12595841e-24 -4.86764978e-09] [-3.73455337e-24 2.12595841e-24 -4.86764978e-09] [-3.73455337e-24 2.12595841e-24 -4.86764978e-09] [ 6.60624270e-25 -3.76071670e-25 8.61063498e-10] [ 6.60624270e-25 -3.76071670e-25 8.61063498e-10] [ 6.60624270e-25 -3.76071670e-25 8.61063498e-10] [ 9.76763139e-25 -5.56039499e-25 1.27312007e-09] [ 9.76763139e-25 -5.56040572e-25 1.27312007e-09] [ 9.76763139e-25 -5.56040572e-25 1.27312007e-09] [ 5.44613052e-25 -3.10030299e-25 7.09853454e-10] [ 5.44613052e-25 -3.10030299e-25 7.09853454e-10] [ 5.44613052e-25 -3.10030299e-25 7.09853454e-10] [-6.14992656e-25 3.50095093e-25 -8.01586850e-10] [-6.14992656e-25 3.50095093e-25 -8.01586850e-10] [-6.14992656e-25 3.50095093e-25 -8.01586850e-10] [ 1.41422830e-24 -8.05076599e-25 1.84330471e-09] [ 1.41422830e-24 -8.05076599e-25 1.84330471e-09] [ 1.41422830e-24 -8.05076599e-25 1.84330471e-09] [-1.77567212e-24 1.01083027e-24 -2.31443316e-09] [-1.77567708e-24 1.01083456e-24 -2.31443316e-09] [-1.77567212e-24 1.01083027e-24 -2.31443316e-09] [ 1.14088131e-24 -6.49466210e-25 1.48703476e-09] [ 1.14088131e-24 -6.49466210e-25 1.48703476e-09] [ 1.14088131e-24 -6.49466210e-25 1.48703476e-09] [-1.60748721e-24 9.15089603e-25 -2.09521301e-09] [-1.60748721e-24 9.15089603e-25 -2.09521301e-09] [-1.60748721e-24 9.15089603e-25 -2.09521301e-09] [ 5.30343264e-27 -3.01612818e-27 6.92546082e-12] [ 5.30343264e-27 -3.01612818e-27 6.92546082e-12] [ 5.30343264e-27 -3.01612818e-27 6.92546082e-12] [-1.76121508e-24 1.00260182e-24 -2.29558327e-09] [-1.76121508e-24 1.00260182e-24 -2.29558327e-09] [-1.76121508e-24 1.00260182e-24 -2.29558327e-09]] stress = [ 3.74515585e-11 3.74515585e-11 9.26678674e-11 2.43621705e-26 -4.24732487e-26 -4.45607993e-27] energy per atom = -6.615716716884595 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0