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: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== 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 15:27:38 -46.108837 21.5261 BFGS: 1 15:27:38 -49.276984 21.0297 BFGS: 2 15:27:38 -52.125823 19.9584 BFGS: 3 15:27:38 -55.022271 19.1563 BFGS: 4 15:27:38 -57.771393 18.4704 BFGS: 5 15:27:38 -60.390741 17.8315 BFGS: 6 15:27:38 -62.878637 17.1543 BFGS: 7 15:27:38 -65.260777 16.5550 BFGS: 8 15:27:38 -67.522572 15.9568 BFGS: 9 15:27:38 -69.681407 15.3763 BFGS: 10 15:27:38 -71.747884 14.8213 BFGS: 11 15:27:38 -73.724973 14.2694 BFGS: 12 15:27:38 -75.621058 13.7382 BFGS: 13 15:27:38 -77.438493 13.2152 BFGS: 14 15:27:38 -79.183242 12.7103 BFGS: 15 15:27:38 -80.855254 12.2161 BFGS: 16 15:27:38 -82.456172 11.7348 BFGS: 17 15:27:38 -83.988692 11.2684 BFGS: 18 15:27:38 -85.454891 10.8121 BFGS: 19 15:27:38 -86.857480 10.3695 BFGS: 20 15:27:38 -88.199549 9.9567 BFGS: 21 15:27:38 -89.509420 9.8618 BFGS: 22 15:27:38 -90.814299 9.8641 BFGS: 23 15:27:38 -92.115429 9.8199 BFGS: 24 15:27:38 -93.372886 9.7812 BFGS: 25 15:27:38 -94.603859 9.8010 BFGS: 26 15:27:38 -95.836761 9.8308 BFGS: 27 15:27:38 -97.074188 9.8461 BFGS: 28 15:27:38 -98.298802 9.8371 BFGS: 29 15:27:38 -99.523521 9.8245 BFGS: 30 15:27:38 -100.742301 9.8203 BFGS: 31 15:27:38 -101.952280 9.8048 BFGS: 32 15:27:38 -103.162178 9.7704 BFGS: 33 15:27:38 -104.374515 9.7269 BFGS: 34 15:27:38 -105.588777 9.6773 BFGS: 35 15:27:38 -106.803719 9.6185 BFGS: 36 15:27:38 -108.018686 9.5478 BFGS: 37 15:27:38 -109.233232 9.4716 BFGS: 38 15:27:38 -110.442796 9.4046 BFGS: 39 15:27:38 -111.634429 9.3335 BFGS: 40 15:27:38 -112.803871 9.2337 BFGS: 41 15:27:38 -113.950392 9.0973 BFGS: 42 15:27:38 -115.074558 8.9205 BFGS: 43 15:27:38 -116.179173 8.6968 BFGS: 44 15:27:38 -117.264440 8.4168 BFGS: 45 15:27:38 -118.321467 8.0737 BFGS: 46 15:27:38 -119.330907 7.6862 BFGS: 47 15:27:38 -120.272813 7.2766 BFGS: 48 15:27:38 -121.165423 6.8474 BFGS: 49 15:27:38 -122.029319 6.3890 BFGS: 50 15:27:38 -122.864128 5.8831 BFGS: 51 15:27:38 -123.647365 5.3142 BFGS: 52 15:27:38 -124.355036 4.6803 BFGS: 53 15:27:38 -124.966853 4.0294 BFGS: 54 15:27:38 -125.513234 4.1895 BFGS: 55 15:27:38 -125.987246 4.1901 BFGS: 56 15:27:38 -126.423043 4.2984 BFGS: 57 15:27:38 -126.812089 3.4024 BFGS: 58 15:27:38 -127.044297 3.4385 BFGS: 59 15:27:38 -127.243496 2.3492 BFGS: 60 15:27:38 -127.468628 4.2722 BFGS: 61 15:27:38 -127.586905 4.9461 BFGS: 62 15:27:38 -127.748899 3.6761 BFGS: 63 15:27:38 -127.872649 2.6575 BFGS: 64 15:27:38 -127.993999 2.9120 BFGS: 65 15:27:38 -128.053090 2.1021 BFGS: 66 15:27:38 -128.100115 1.1342 BFGS: 67 15:27:38 -128.139890 1.8024 BFGS: 68 15:27:38 -128.169688 1.6806 BFGS: 69 15:27:38 -128.189336 0.9499 BFGS: 70 15:27:38 -128.197148 0.6455 BFGS: 71 15:27:38 -128.199702 0.6175 BFGS: 72 15:27:38 -128.200688 0.4616 BFGS: 73 15:27:38 -128.201362 0.4120 BFGS: 74 15:27:38 -128.202089 0.4257 BFGS: 75 15:27:38 -128.203331 0.4354 BFGS: 76 15:27:38 -128.205302 0.4331 BFGS: 77 15:27:38 -128.208210 0.4432 BFGS: 78 15:27:38 -128.211227 0.5017 BFGS: 79 15:27:38 -128.213190 0.3559 BFGS: 80 15:27:38 -128.216229 0.3205 BFGS: 81 15:27:38 -128.217854 0.2696 BFGS: 82 15:27:38 -128.218735 0.1452 BFGS: 83 15:27:38 -128.219419 0.1334 BFGS: 84 15:27:38 -128.219759 0.1190 BFGS: 85 15:27:38 -128.220186 0.1172 BFGS: 86 15:27:38 -128.220625 0.0994 BFGS: 87 15:27:38 -128.221101 0.0997 BFGS: 88 15:27:38 -128.221508 0.0876 BFGS: 89 15:27:38 -128.221746 0.0479 BFGS: 90 15:27:38 -128.221819 0.0204 BFGS: 91 15:27:38 -128.221832 0.0070 BFGS: 92 15:27:38 -128.221834 0.0042 BFGS: 93 15:27:38 -128.221834 0.0027 BFGS: 94 15:27:38 -128.221834 0.0012 BFGS: 95 15:27:38 -128.221834 0.0012 BFGS: 96 15:27:38 -128.221834 0.0010 BFGS: 97 15:27:38 -128.221834 0.0006 BFGS: 98 15:27:38 -128.221834 0.0002 BFGS: 99 15:27:38 -128.221834 0.0001 BFGS: 100 15:27:38 -128.221834 0.0000 BFGS: 101 15:27:38 -128.221834 0.0000 BFGS: 102 15:27:38 -128.221834 0.0000 BFGS: 103 15:27:38 -128.221834 0.0000 BFGS: 104 15:27:38 -128.221834 0.0000 BFGS: 105 15:27:38 -128.221834 0.0000 BFGS: 106 15:27:38 -128.221834 0.0000 BFGS: 107 15:27:38 -128.221834 0.0000 BFGS: 108 15:27:38 -128.221834 0.0000 BFGS: 109 15:27:38 -128.221834 0.0000 BFGS: 110 15:27:38 -128.221834 0.0000 BFGS: 111 15:27:38 -128.221834 0.0000 BFGS: 112 15:27:38 -128.221834 0.0000 BFGS: 113 15:27:38 -128.221834 0.0000 BFGS: 114 15:27:38 -128.221834 0.0000 BFGS: 115 15:27:38 -128.221834 0.0000 BFGS: 116 15:27:38 -128.221834 0.0000 Minimization converged after 116 steps. Maximum force component: 8.848059174226817e-09 eV/Angstrom Maximum stress component: 3.2244625161992983e-10 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 4.83139260e-32 2.87186855e-01] [1.04102042e-31 9.66278519e-32 4.75353294e-01] [3.43937280e-31 2.41569630e-31 6.67269385e-01] [6.47612955e-31 4.02616050e-31 8.75121573e-01] [3.33333333e-01 6.66666667e-01 1.85981176e-01] [3.33333333e-01 6.66666667e-01 5.63241004e-01] [3.33333333e-01 6.66666667e-01 9.79085989e-01] [6.66666667e-01 3.33333333e-01 7.71186279e-01] [6.66666667e-01 3.33333333e-01 3.73970067e-01] [6.66666667e-01 3.33333333e-01 8.30847750e-02] [1.43785517e-31 6.44185679e-32 7.96996359e-01] [2.12519310e-31 2.57674272e-31 5.89114339e-01] [3.65245098e-32 1.28837136e-31 4.01045853e-01] [0.00000000e+00 3.62354445e-32 2.12908787e-01] [3.33333333e-01 6.66666667e-01 9.00955385e-01] [3.33333333e-01 6.66666667e-01 4.84489409e-01] [3.33333333e-01 6.66666667e-01 1.08835123e-01] [6.66666667e-01 3.33333333e-01 2.96186000e-01] [6.66666667e-01 3.33333333e-01 4.91242143e-03] [6.66666667e-01 3.33333333e-01 6.93075932e-01]] cellpar = Cell([[3.5350759150048017, -5.83068984204822e-17, 1.558957955502953e-16], [-1.7675379575024008, 3.0614655467006764, -3.6453670822180576e-17], [1.2511261925497688e-15, 4.2433609479257905e-16, 27.649516299076843]]) forces = [[ 9.54830258e-26 3.23844174e-26 2.11015157e-09] [ 4.44057698e-26 1.50608077e-26 9.81354289e-10] [-7.27931176e-26 -2.46887544e-26 -1.60870622e-09] [ 8.65877116e-26 2.93673744e-26 1.91356264e-09] [ 7.92222672e-26 2.68692860e-26 1.75078851e-09] [-3.52427892e-26 -1.19530609e-26 -7.78855147e-10] [-1.14658904e-25 -3.88836117e-26 -2.53384547e-09] [ 4.00369882e-25 1.35791035e-25 8.84805917e-09] [ 2.76651384e-25 9.38294769e-26 6.11390549e-09] [ 3.51094373e-25 1.19078328e-25 7.75908110e-09] [ 2.56324110e-26 8.69357323e-27 5.66468650e-10] [-1.60415312e-25 -5.44069875e-26 -3.54513063e-09] [ 7.39365711e-26 2.50765718e-26 1.63397620e-09] [-6.58782333e-26 -2.23434794e-26 -1.45588934e-09] [-2.60750206e-26 -8.84369017e-27 -5.76250191e-10] [-1.61710482e-25 -5.48462614e-26 -3.57375349e-09] [-2.14632201e-25 -7.27953668e-26 -4.74330774e-09] [-2.26978351e-25 -7.69827278e-26 -5.01615397e-09] [-1.75768040e-25 -5.96140693e-26 -3.88442134e-09] [-1.79235358e-25 -6.07900566e-26 -3.96104805e-09]] stress = [-5.15290053e-11 -5.15290053e-11 -3.22446252e-10 3.52565152e-25 -5.85169923e-25 -1.92624303e-26] energy per atom = -6.411091717848615 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0