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 12:42:26 -46.108837 21.526078 BFGS: 1 12:42:27 -49.276984 21.029693 BFGS: 2 12:42:27 -52.125823 19.958425 BFGS: 3 12:42:27 -55.022271 19.156286 BFGS: 4 12:42:27 -57.771393 18.470447 BFGS: 5 12:42:27 -60.390741 17.831480 BFGS: 6 12:42:27 -62.878637 17.154298 BFGS: 7 12:42:27 -65.260777 16.554982 BFGS: 8 12:42:27 -67.522572 15.956846 BFGS: 9 12:42:27 -69.681407 15.376330 BFGS: 10 12:42:27 -71.747884 14.821303 BFGS: 11 12:42:27 -73.724973 14.269435 BFGS: 12 12:42:27 -75.621058 13.738178 BFGS: 13 12:42:27 -77.438493 13.215168 BFGS: 14 12:42:27 -79.183242 12.710270 BFGS: 15 12:42:28 -80.855254 12.216118 BFGS: 16 12:42:28 -82.456172 11.734844 BFGS: 17 12:42:28 -83.988692 11.268434 BFGS: 18 12:42:28 -85.454891 10.812058 BFGS: 19 12:42:28 -86.857480 10.369489 BFGS: 20 12:42:28 -88.199549 9.956659 BFGS: 21 12:42:28 -89.509420 9.861772 BFGS: 22 12:42:28 -90.814299 9.864114 BFGS: 23 12:42:28 -92.115429 9.819915 BFGS: 24 12:42:28 -93.372886 9.781215 BFGS: 25 12:42:28 -94.603859 9.801013 BFGS: 26 12:42:28 -95.836761 9.830760 BFGS: 27 12:42:28 -97.074188 9.846058 BFGS: 28 12:42:28 -98.298802 9.837090 BFGS: 29 12:42:28 -99.523521 9.824454 BFGS: 30 12:42:29 -100.742301 9.820273 BFGS: 31 12:42:29 -101.952280 9.804821 BFGS: 32 12:42:29 -103.162178 9.770450 BFGS: 33 12:42:29 -104.374515 9.726879 BFGS: 34 12:42:29 -105.588777 9.677336 BFGS: 35 12:42:29 -106.803719 9.618485 BFGS: 36 12:42:29 -108.018686 9.547822 BFGS: 37 12:42:29 -109.233232 9.471610 BFGS: 38 12:42:29 -110.442796 9.404596 BFGS: 39 12:42:29 -111.634429 9.333480 BFGS: 40 12:42:29 -112.803871 9.233724 BFGS: 41 12:42:29 -113.950392 9.097307 BFGS: 42 12:42:29 -115.074558 8.920537 BFGS: 43 12:42:29 -116.179173 8.696799 BFGS: 44 12:42:29 -117.264440 8.416849 BFGS: 45 12:42:29 -118.321467 8.073736 BFGS: 46 12:42:29 -119.330907 7.686248 BFGS: 47 12:42:29 -120.272813 7.276622 BFGS: 48 12:42:29 -121.165423 6.847402 BFGS: 49 12:42:29 -122.029319 6.389010 BFGS: 50 12:42:29 -122.864128 5.883058 BFGS: 51 12:42:29 -123.647365 5.314234 BFGS: 52 12:42:29 -124.355036 4.680325 BFGS: 53 12:42:29 -124.966853 4.029411 BFGS: 54 12:42:29 -125.513234 4.189505 BFGS: 55 12:42:29 -125.987246 4.190073 BFGS: 56 12:42:29 -126.423043 4.298364 BFGS: 57 12:42:29 -126.812089 3.402438 BFGS: 58 12:42:29 -127.044297 3.438530 BFGS: 59 12:42:29 -127.243496 2.349169 BFGS: 60 12:42:29 -127.468628 4.272242 BFGS: 61 12:42:29 -127.586905 4.946129 BFGS: 62 12:42:29 -127.748899 3.676145 BFGS: 63 12:42:29 -127.872649 2.657459 BFGS: 64 12:42:29 -127.993999 2.912033 BFGS: 65 12:42:29 -128.053090 2.102127 BFGS: 66 12:42:29 -128.100115 1.134240 BFGS: 67 12:42:29 -128.139890 1.802438 BFGS: 68 12:42:29 -128.169688 1.680558 BFGS: 69 12:42:29 -128.189336 0.949899 BFGS: 70 12:42:30 -128.197148 0.645454 BFGS: 71 12:42:30 -128.199702 0.617517 BFGS: 72 12:42:30 -128.200688 0.461599 BFGS: 73 12:42:30 -128.201362 0.411999 BFGS: 74 12:42:30 -128.202089 0.425702 BFGS: 75 12:42:30 -128.203331 0.435352 BFGS: 76 12:42:30 -128.205302 0.433127 BFGS: 77 12:42:30 -128.208210 0.443243 BFGS: 78 12:42:30 -128.211227 0.501729 BFGS: 79 12:42:30 -128.213190 0.355867 BFGS: 80 12:42:30 -128.216229 0.320519 BFGS: 81 12:42:30 -128.217854 0.269630 BFGS: 82 12:42:30 -128.218735 0.145221 BFGS: 83 12:42:30 -128.219419 0.133428 BFGS: 84 12:42:30 -128.219759 0.118955 BFGS: 85 12:42:30 -128.220186 0.117211 BFGS: 86 12:42:30 -128.220625 0.099400 BFGS: 87 12:42:30 -128.221101 0.099651 BFGS: 88 12:42:30 -128.221508 0.087591 BFGS: 89 12:42:30 -128.221746 0.047911 BFGS: 90 12:42:30 -128.221819 0.020420 BFGS: 91 12:42:30 -128.221832 0.006989 BFGS: 92 12:42:30 -128.221834 0.004231 BFGS: 93 12:42:30 -128.221834 0.002657 BFGS: 94 12:42:31 -128.221834 0.001223 BFGS: 95 12:42:31 -128.221834 0.001180 BFGS: 96 12:42:31 -128.221834 0.001005 BFGS: 97 12:42:31 -128.221834 0.000632 BFGS: 98 12:42:31 -128.221834 0.000216 BFGS: 99 12:42:31 -128.221834 0.000089 BFGS: 100 12:42:31 -128.221834 0.000035 BFGS: 101 12:42:31 -128.221834 0.000014 BFGS: 102 12:42:31 -128.221834 0.000008 BFGS: 103 12:42:31 -128.221834 0.000002 BFGS: 104 12:42:31 -128.221834 0.000001 BFGS: 105 12:42:31 -128.221834 0.000000 BFGS: 106 12:42:31 -128.221834 0.000000 BFGS: 107 12:42:31 -128.221834 0.000000 BFGS: 108 12:42:31 -128.221834 0.000000 BFGS: 109 12:42:31 -128.221834 0.000000 BFGS: 110 12:42:31 -128.221834 0.000000 BFGS: 111 12:42:31 -128.221834 0.000000 BFGS: 112 12:42:32 -128.221834 0.000000 BFGS: 113 12:42:32 -128.221834 0.000000 BFGS: 114 12:42:32 -128.221834 0.000000 BFGS: 115 12:42:32 -128.221834 0.000000 BFGS: 116 12:42:32 -128.221834 0.000000 Minimization converged after 116 steps. Maximum force component: 8.84809359114058e-09 eV/Angstrom Maximum stress component: 3.224526628049283e-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 = [[4.60429113e-33 1.20784815e-31 2.87186855e-01] [0.00000000e+00 2.09360346e-31 4.75353294e-01] [0.00000000e+00 0.00000000e+00 6.67269385e-01] [0.00000000e+00 0.00000000e+00 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] [0.00000000e+00 8.05232099e-32 7.96996359e-01] [0.00000000e+00 1.61046420e-32 5.89114339e-01] [0.00000000e+00 0.00000000e+00 4.01045853e-01] [0.00000000e+00 0.00000000e+00 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([[3.5350759150048, 3.542776148874897e-18, 9.27266186468878e-17], [-1.7675379575024, 3.0614655467006755, 8.519546044277273e-18], [7.415234719059965e-16, 5.318889859563439e-16, 27.649516299076843]]) forces = [[ 5.65851054e-26 4.05939407e-26 2.11005270e-09] [ 2.63258359e-26 1.88715419e-26 9.81345893e-10] [-4.31405782e-26 -3.09443993e-26 -1.60860197e-09] [ 5.13230411e-26 3.68077288e-26 1.91356647e-09] [ 4.69562779e-26 3.36754837e-26 1.75074102e-09] [-2.08865180e-26 -1.49817360e-26 -7.78804909e-10] [-6.79553754e-26 -4.87438592e-26 -2.53388238e-09] [ 2.37294172e-25 1.70209253e-25 8.84809359e-09] [ 1.63964186e-25 1.17610561e-25 6.11382303e-09] [ 2.08090603e-25 1.49261762e-25 7.75916709e-09] [ 1.51918375e-26 1.08969862e-26 5.66464819e-10] [-9.50862866e-26 -6.82046496e-26 -3.54552476e-09] [ 4.38225435e-26 3.14335676e-26 1.63403072e-09] [-3.90416032e-26 -2.80042366e-26 -1.45576166e-09] [-1.54642169e-26 -1.10923618e-26 -5.76621151e-10] [-9.58421550e-26 -6.87468281e-26 -3.57370917e-09] [-1.27196646e-25 -9.12489337e-26 -4.74311535e-09] [-1.34528057e-25 -9.64900358e-26 -5.01606900e-09] [-1.04176390e-25 -7.47249096e-26 -3.88447150e-09] [-1.06221029e-25 -7.61915129e-26 -3.96071085e-09]] stress = [-5.15407094e-11 -5.15407094e-11 -3.22452663e-10 2.11606087e-25 -3.44942584e-25 -2.21727273e-26] energy per atom = -6.411091717848618 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0