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 10:39:01 -96.842675 21.411114 BFGS: 1 10:39:01 -100.054300 21.305601 BFGS: 2 10:39:01 -103.064670 20.694916 BFGS: 3 10:39:01 -106.123333 20.337377 BFGS: 4 10:39:01 -109.117547 19.936378 BFGS: 5 10:39:01 -112.043812 19.567487 BFGS: 6 10:39:01 -114.917671 19.178286 BFGS: 7 10:39:01 -117.726781 18.825881 BFGS: 8 10:39:01 -120.479774 18.452797 BFGS: 9 10:39:01 -123.169633 18.122194 BFGS: 10 10:39:01 -125.813231 17.800613 BFGS: 11 10:39:01 -128.395889 17.481497 BFGS: 12 10:39:01 -130.923305 17.169003 BFGS: 13 10:39:01 -133.400037 16.867802 BFGS: 14 10:39:01 -135.824249 16.562621 BFGS: 15 10:39:01 -138.196109 16.268276 BFGS: 16 10:39:01 -140.517720 15.974758 BFGS: 17 10:39:01 -142.792207 15.687961 BFGS: 18 10:39:01 -145.015833 15.403984 BFGS: 19 10:39:01 -147.191551 15.126755 BFGS: 20 10:39:02 -149.318331 14.849895 BFGS: 21 10:39:02 -151.400508 14.583956 BFGS: 22 10:39:02 -153.436316 14.314497 BFGS: 23 10:39:02 -155.429276 14.054068 BFGS: 24 10:39:02 -157.379918 13.796356 BFGS: 25 10:39:02 -159.290939 13.536500 BFGS: 26 10:39:02 -161.165348 13.289609 BFGS: 27 10:39:02 -163.000806 13.030263 BFGS: 28 10:39:02 -164.801838 12.790517 BFGS: 29 10:39:02 -166.565060 12.541126 BFGS: 30 10:39:02 -168.293220 12.302342 BFGS: 31 10:39:03 -169.985584 12.062654 BFGS: 32 10:39:03 -171.643311 11.827960 BFGS: 33 10:39:03 -173.266592 11.595352 BFGS: 34 10:39:03 -174.856057 11.366155 BFGS: 35 10:39:03 -176.412125 11.139727 BFGS: 36 10:39:03 -177.935300 10.916304 BFGS: 37 10:39:03 -179.426042 10.695740 BFGS: 38 10:39:03 -180.884823 10.478048 BFGS: 39 10:39:03 -182.312100 10.263175 BFGS: 40 10:39:03 -183.708328 10.051095 BFGS: 41 10:39:03 -185.074857 9.853714 BFGS: 42 10:39:03 -186.421378 9.672866 BFGS: 43 10:39:03 -187.767202 9.648342 BFGS: 44 10:39:03 -189.113109 9.645278 BFGS: 45 10:39:03 -190.419946 9.624343 BFGS: 46 10:39:03 -191.718140 9.609244 BFGS: 47 10:39:03 -193.016102 9.594300 BFGS: 48 10:39:03 -194.315527 9.593118 BFGS: 49 10:39:03 -195.647470 9.613494 BFGS: 50 10:39:03 -197.036579 9.653615 BFGS: 51 10:39:03 -198.517412 9.714090 BFGS: 52 10:39:03 -200.027519 9.760971 BFGS: 53 10:39:03 -201.628145 9.817008 BFGS: 54 10:39:03 -203.230434 9.857558 BFGS: 55 10:39:03 -204.971108 9.914688 BFGS: 56 10:39:03 -206.762665 9.966786 BFGS: 57 10:39:03 -208.566882 9.990033 BFGS: 58 10:39:03 -210.353663 10.013007 BFGS: 59 10:39:03 -211.790676 10.000217 BFGS: 60 10:39:03 -213.177252 9.980146 BFGS: 61 10:39:03 -214.560398 9.957422 BFGS: 62 10:39:03 -215.945210 9.933915 BFGS: 63 10:39:03 -217.340780 9.915336 BFGS: 64 10:39:03 -218.737835 9.902349 BFGS: 65 10:39:03 -220.117860 9.891940 BFGS: 66 10:39:03 -221.461176 9.880910 BFGS: 67 10:39:03 -222.755202 9.867452 BFGS: 68 10:39:03 -223.996121 9.851840 BFGS: 69 10:39:03 -225.179729 9.835225 BFGS: 70 10:39:03 -226.296237 9.817747 BFGS: 71 10:39:03 -227.337575 9.798358 BFGS: 72 10:39:03 -228.309593 9.776263 BFGS: 73 10:39:03 -229.230693 9.751319 BFGS: 74 10:39:03 -230.119852 9.723337 BFGS: 75 10:39:03 -230.991538 9.691992 BFGS: 76 10:39:03 -231.856220 9.657142 BFGS: 77 10:39:03 -232.721576 9.618978 BFGS: 78 10:39:03 -233.593279 9.578014 BFGS: 79 10:39:04 -234.475565 9.535016 BFGS: 80 10:39:04 -235.371199 9.490850 BFGS: 81 10:39:04 -236.280602 9.446123 BFGS: 82 10:39:04 -237.200890 9.400691 BFGS: 83 10:39:04 -238.126385 9.353476 BFGS: 84 10:39:04 -239.050982 9.302868 BFGS: 85 10:39:04 -239.970412 9.247346 BFGS: 86 10:39:04 -240.882674 9.185806 BFGS: 87 10:39:04 -241.787111 9.117540 BFGS: 88 10:39:04 -242.683418 9.042041 BFGS: 89 10:39:04 -243.571304 8.958843 BFGS: 90 10:39:04 -244.450832 8.867454 BFGS: 91 10:39:04 -245.322996 8.767388 BFGS: 92 10:39:04 -246.189979 8.658189 BFGS: 93 10:39:04 -247.054889 8.539424 BFGS: 94 10:39:04 -247.921208 8.410670 BFGS: 95 10:39:04 -248.792403 8.271528 BFGS: 96 10:39:04 -249.671823 8.123306 BFGS: 97 10:39:04 -250.559720 7.964373 BFGS: 98 10:39:04 -251.457413 7.793755 BFGS: 99 10:39:04 -252.367952 7.611766 BFGS: 100 10:39:04 -253.293292 7.418396 BFGS: 101 10:39:04 -254.235554 7.226338 BFGS: 102 10:39:04 -255.213751 7.016547 BFGS: 103 10:39:04 -256.188342 6.788674 BFGS: 104 10:39:04 -257.178457 6.543001 BFGS: 105 10:39:04 -258.218488 6.279414 BFGS: 106 10:39:04 -259.316387 6.008970 BFGS: 107 10:39:04 -260.348346 5.758740 BFGS: 108 10:39:04 -261.376860 5.482834 BFGS: 109 10:39:04 -262.413942 5.174914 BFGS: 110 10:39:04 -263.463679 4.814870 BFGS: 111 10:39:04 -264.409484 4.393862 BFGS: 112 10:39:04 -265.228651 3.979007 BFGS: 113 10:39:04 -265.993828 4.555976 BFGS: 114 10:39:04 -266.685450 4.993740 BFGS: 115 10:39:04 -267.307446 5.254533 BFGS: 116 10:39:04 -267.861834 5.379320 BFGS: 117 10:39:04 -268.356624 5.366409 BFGS: 118 10:39:04 -268.799503 5.226654 BFGS: 119 10:39:04 -269.196874 4.968836 BFGS: 120 10:39:04 -269.553006 4.584754 BFGS: 121 10:39:04 -269.870357 4.012817 BFGS: 122 10:39:04 -270.149246 3.419366 BFGS: 123 10:39:04 -270.386139 2.842351 BFGS: 124 10:39:04 -270.577883 2.594074 BFGS: 125 10:39:04 -270.730020 2.688535 BFGS: 126 10:39:04 -270.814413 2.579369 BFGS: 127 10:39:04 -270.919312 2.390934 BFGS: 128 10:39:04 -271.187667 1.820644 BFGS: 129 10:39:04 -271.556010 3.381900 BFGS: 130 10:39:04 -271.788077 4.346915 BFGS: 131 10:39:04 -272.991811 6.863019 BFGS: 132 10:39:04 -274.071685 5.183715 BFGS: 133 10:39:04 -274.448482 6.628274 BFGS: 134 10:39:04 -274.869926 2.433276 BFGS: 135 10:39:04 -275.162691 2.465648 BFGS: 136 10:39:04 -275.734849 2.596637 BFGS: 137 10:39:04 -275.923370 2.832812 BFGS: 138 10:39:04 -276.118871 2.670018 BFGS: 139 10:39:04 -276.507909 2.923608 BFGS: 140 10:39:04 -276.842846 2.727050 BFGS: 141 10:39:04 -277.023729 2.561468 BFGS: 142 10:39:04 -277.102706 2.077846 BFGS: 143 10:39:04 -277.150042 1.908622 BFGS: 144 10:39:04 -277.205614 1.690576 BFGS: 145 10:39:04 -277.255865 1.582848 BFGS: 146 10:39:04 -277.305987 1.617158 BFGS: 147 10:39:04 -277.343732 1.910851 BFGS: 148 10:39:04 -277.375247 2.137023 BFGS: 149 10:39:04 -277.395002 2.176040 BFGS: 150 10:39:04 -277.404321 2.106652 BFGS: 151 10:39:04 -277.408716 2.054977 BFGS: 152 10:39:04 -277.411092 2.044468 BFGS: 153 10:39:04 -277.412475 2.065824 BFGS: 154 10:39:04 -277.413630 2.117603 BFGS: 155 10:39:04 -277.414305 2.159927 BFGS: 156 10:39:04 -277.415013 2.202551 BFGS: 157 10:39:04 -277.415668 2.215337 BFGS: 158 10:39:04 -277.416696 2.194340 BFGS: 159 10:39:04 -277.417712 2.132578 BFGS: 160 10:39:05 -277.418555 2.057322 BFGS: 161 10:39:05 -277.419148 2.012647 BFGS: 162 10:39:05 -277.419709 2.002661 BFGS: 163 10:39:05 -277.420302 2.033567 BFGS: 164 10:39:05 -277.420802 2.097823 BFGS: 165 10:39:05 -277.421100 2.154783 BFGS: 166 10:39:05 -277.421280 2.186746 BFGS: 167 10:39:05 -277.421410 2.203001 BFGS: 168 10:39:05 -277.421497 2.205912 BFGS: 169 10:39:05 -277.421549 2.201665 BFGS: 170 10:39:05 -277.421573 2.196704 BFGS: 171 10:39:05 -277.421584 2.192926 BFGS: 172 10:39:05 -277.421589 2.191109 BFGS: 173 10:39:05 -277.421590 2.189382 BFGS: 174 10:39:05 -277.421590 2.189377 BFGS: 175 10:39:05 -277.421591 2.189285 BFGS: 176 10:39:05 -277.421593 2.189530 BFGS: 177 10:39:05 -277.421596 2.190433 BFGS: 178 10:39:05 -277.421602 2.192515 BFGS: 179 10:39:05 -277.421607 2.195145 BFGS: 180 10:39:05 -277.421609 2.196510 BFGS: 181 10:39:05 -277.421610 2.196581 BFGS: 182 10:39:05 -277.421610 2.196465 BFGS: 183 10:39:05 -277.421610 2.196292 BFGS: 184 10:39:05 -277.421610 2.196273 BFGS: 185 10:39:05 -277.421610 2.196028 BFGS: 186 10:39:05 -277.421610 2.195762 BFGS: 187 10:39:05 -277.421611 2.195245 BFGS: 188 10:39:05 -277.421614 2.194456 BFGS: 189 10:39:05 -277.421620 2.193136 BFGS: 190 10:39:05 -277.421636 2.190989 BFGS: 191 10:39:05 -277.421678 2.187424 BFGS: 192 10:39:05 -277.421788 2.181462 BFGS: 193 10:39:05 -277.422076 2.171285 BFGS: 194 10:39:05 -277.422829 2.153462 BFGS: 195 10:39:05 -277.424793 2.121149 BFGS: 196 10:39:05 -277.429881 2.060157 BFGS: 197 10:39:05 -277.442851 1.940529 BFGS: 198 10:39:05 -277.474581 1.701387 BFGS: 199 10:39:05 -277.534118 1.419889 BFGS: 200 10:39:05 -277.602691 1.311363 BFGS: 201 10:39:05 -277.677202 1.220915 BFGS: 202 10:39:05 -277.736372 1.104459 BFGS: 203 10:39:05 -277.797300 0.821613 BFGS: 204 10:39:05 -277.837859 0.501138 BFGS: 205 10:39:05 -277.858287 0.184713 BFGS: 206 10:39:05 -277.859970 0.068524 BFGS: 207 10:39:05 -277.860077 0.019875 BFGS: 208 10:39:05 -277.860102 0.001845 BFGS: 209 10:39:05 -277.860102 0.000407 BFGS: 210 10:39:05 -277.860102 0.000060 BFGS: 211 10:39:05 -277.860102 0.000009 BFGS: 212 10:39:05 -277.860102 0.000001 BFGS: 213 10:39:05 -277.860102 0.000000 BFGS: 214 10:39:05 -277.860102 0.000000 BFGS: 215 10:39:05 -277.860102 0.000000 BFGS: 216 10:39:05 -277.860102 0.000000 Minimization converged after 216 steps. Maximum force component: 4.00374723189915e-09 eV/Angstrom Maximum stress component: 5.631304155844131e-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 9.68461408e-01] [6.66666667e-01 3.33333333e-01 3.01794742e-01] [3.33333333e-01 6.66666667e-01 6.35128075e-01] [4.71574273e-17 3.45216328e-17 5.84395389e-01] [6.66666667e-01 3.33333333e-01 9.17728722e-01] [3.33333333e-01 6.66666667e-01 2.51062056e-01] [9.02681260e-17 6.60808545e-17 1.99060365e-01] [6.66666667e-01 3.33333333e-01 5.32393699e-01] [3.33333333e-01 6.66666667e-01 8.65727032e-01] [2.02231951e-17 1.48044063e-17 8.18128694e-01] [6.66666667e-01 3.33333333e-01 1.51462028e-01] [3.33333333e-01 6.66666667e-01 4.84795361e-01] [1.01051787e-16 7.39750425e-17 1.20581842e-01] [6.66666667e-01 3.33333333e-01 4.53915175e-01] [3.33333333e-01 6.66666667e-01 7.87248508e-01] [6.87166263e-17 5.03040618e-17 4.03420801e-01] [6.66666667e-01 3.33333333e-01 7.36754134e-01] [3.33333333e-01 6.66666667e-01 7.00874675e-02] [3.63734921e-17 2.66272443e-17 6.85921511e-01] [6.66666667e-01 3.33333333e-01 1.92548448e-02] [3.33333333e-01 6.66666667e-01 3.52588178e-01] [1.13174821e-16 8.28497188e-17 6.62795861e-03] [6.66666667e-01 3.33333333e-01 3.39961292e-01] [3.33333333e-01 6.66666667e-01 6.73294625e-01] [4.31143780e-17 3.15619152e-17 6.22509818e-01] [6.66666667e-01 3.33333333e-01 9.55843152e-01] [3.33333333e-01 6.66666667e-01 2.89176485e-01] [8.62243829e-17 6.31206291e-17 2.38374130e-01] [6.66666667e-01 3.33333333e-01 5.71707463e-01] [3.33333333e-01 6.66666667e-01 9.05040796e-01] [1.61703595e-17 1.18375247e-17 8.54158381e-01] [6.66666667e-01 3.33333333e-01 1.87491714e-01] [3.33333333e-01 6.66666667e-01 5.20825048e-01] [9.70120065e-17 7.10177177e-17 1.59570025e-01] [6.66666667e-01 3.33333333e-01 4.92903358e-01] [3.33333333e-01 6.66666667e-01 8.26236692e-01] [6.46728085e-17 4.73437817e-17 4.41570820e-01] [6.66666667e-01 3.33333333e-01 7.74904154e-01] [3.33333333e-01 6.66666667e-01 1.08237487e-01] [3.23322004e-17 2.36688134e-17 7.24096904e-01] [6.66666667e-01 3.33333333e-01 5.74302376e-02] [3.33333333e-01 6.66666667e-01 3.90763571e-01]] cellpar = Cell([[3.5340480910152965, 4.011747269930282e-17, 2.3477351299887894e-15], [-1.7670240455076482, 3.0605754250151427, -2.35012917464545e-15], [4.346725915067267e-14, -2.4744891318239376e-14, 56.589456029485625]]) forces = [[ 6.13369407e-25 -3.49176820e-25 7.98537606e-10] [ 6.13369407e-25 -3.49176820e-25 7.98537606e-10] [ 6.13369407e-25 -3.49176820e-25 7.98537606e-10] [-8.47820037e-25 4.82645536e-25 -1.10375936e-09] [-8.47820037e-25 4.82645536e-25 -1.10375936e-09] [-8.47820037e-25 4.82645536e-25 -1.10375936e-09] [ 3.07533682e-24 -1.75071567e-24 4.00374723e-09] [ 3.07533682e-24 -1.75071567e-24 4.00374723e-09] [ 3.07533682e-24 -1.75071567e-24 4.00374723e-09] [-2.75894394e-24 1.57060208e-24 -3.59183302e-09] [-2.75894394e-24 1.57060208e-24 -3.59183302e-09] [-2.75894394e-24 1.57060208e-24 -3.59183302e-09] [ 3.94667112e-25 -2.24673996e-25 5.13815176e-10] [ 3.94668351e-25 -2.24673996e-25 5.13815176e-10] [ 3.94668351e-25 -2.24673996e-25 5.13815176e-10] [ 5.18785403e-25 -2.95332335e-25 6.75404769e-10] [ 5.18785403e-25 -2.95332335e-25 6.75404769e-10] [ 5.18786643e-25 -2.95332335e-25 6.75404769e-10] [ 4.79369568e-25 -2.72893854e-25 6.24084969e-10] [ 4.79369568e-25 -2.72893854e-25 6.24084969e-10] [ 4.79369568e-25 -2.72893854e-25 6.24084969e-10] [-1.21328395e-25 6.90665284e-26 -1.57959076e-10] [-1.21328395e-25 6.90665284e-26 -1.57959076e-10] [-1.21325917e-25 6.90665284e-26 -1.57959076e-10] [ 8.24287950e-25 -4.69247800e-25 1.07312970e-09] [ 8.24287950e-25 -4.69247800e-25 1.07312970e-09] [ 8.24287950e-25 -4.69247800e-25 1.07312970e-09] [-1.47571425e-24 8.40089514e-25 -1.92121307e-09] [-1.47571425e-24 8.40089514e-25 -1.92121307e-09] [-1.47571177e-24 8.40087368e-25 -1.92121307e-09] [ 1.24049869e-24 -7.06186813e-25 1.61498901e-09] [ 1.24049869e-24 -7.06186813e-25 1.61498901e-09] [ 1.24049869e-24 -7.06186813e-25 1.61498901e-09] [-6.20055484e-25 3.52985988e-25 -8.07229218e-10] [-6.20055484e-25 3.52985988e-25 -8.07229218e-10] [-6.20054245e-25 3.52984915e-25 -8.07229218e-10] [ 4.98118341e-26 -2.83537676e-26 6.48622801e-11] [ 4.98068779e-26 -2.83537676e-26 6.48622801e-11] [ 4.98118341e-26 -2.83537676e-26 6.48622801e-11] [-1.37231384e-24 7.81227560e-25 -1.78659098e-09] [-1.37231632e-24 7.81227560e-25 -1.78659098e-09] [-1.37231384e-24 7.81227560e-25 -1.78659098e-09]] stress = [ 1.44236516e-11 1.44236516e-11 5.63130416e-11 2.79496545e-26 -4.84888565e-26 -4.80356956e-26] energy per atom = -6.615716716884596 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0