element(s): ['C', 'Si'] AFLOW prototype label: AB_hP28_156_5a5b4c_5a5b4c 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', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0947', '11.445794', '0.12500581', '0.3394197', '0.55370349', '0.9820652', '0.76799098', '0.92850683', '0.71427041', '0.49998105', '0.28569517', '0.071448827', '0.8392917', '0.053701694', '0.26778602', '0.41071898', '0.69635676', '0.99998378', '0.21422164', '0.35715942', '0.64279114', '0.78573303', '0.48206864', '0.62500602', '0.91073311', '0.19645099', '0.14283871', '0.42850091', '0.57144885', '0.85712116'] model name: Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['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'] representative atom coordinates = [[0. 0. 0.12500581] [0. 0. 0.3394197 ] [0. 0. 0.55370349] [0. 0. 0.9820652 ] [0. 0. 0.76799098] [0.33333333 0.66666667 0.8392917 ] [0.33333333 0.66666667 0.05370169] [0.33333333 0.66666667 0.26778602] [0.33333333 0.66666667 0.41071898] [0.33333333 0.66666667 0.69635676] [0.66666667 0.33333333 0.48206864] [0.66666667 0.33333333 0.62500602] [0.66666667 0.33333333 0.91073311] [0.66666667 0.33333333 0.19645099] [0. 0. 0.92850683] [0. 0. 0.71427041] [0. 0. 0.49998105] [0. 0. 0.28569517] [0. 0. 0.07144883] [0.33333333 0.66666667 0.99998378] [0.33333333 0.66666667 0.21422164] [0.33333333 0.66666667 0.35715942] [0.33333333 0.66666667 0.64279114] [0.33333333 0.66666667 0.78573303] [0.66666667 0.33333333 0.14283871] [0.66666667 0.33333333 0.42850091] [0.66666667 0.33333333 0.57144885] [0.66666667 0.33333333 0.85712116]] spacegroup = 156 cell = [[3.0947, 0, 0], [-1.54735, 2.6800888170917, 0], [0, 0, 35.4213]] ========================================= Step Time Energy fmax BFGS: 0 12:39:10 -172.306728 0.577550 BFGS: 1 12:39:10 -172.320577 0.555005 BFGS: 2 12:39:10 -172.384859 0.464517 BFGS: 3 12:39:10 -172.435209 0.430326 BFGS: 4 12:39:10 -172.479666 0.520184 BFGS: 5 12:39:10 -172.519700 0.540251 BFGS: 6 12:39:10 -172.554639 0.501887 BFGS: 7 12:39:11 -172.582868 0.410188 BFGS: 8 12:39:11 -172.602109 0.261599 BFGS: 9 12:39:11 -172.608899 0.087954 BFGS: 10 12:39:11 -172.609852 0.040357 BFGS: 11 12:39:11 -172.610530 0.030822 BFGS: 12 12:39:11 -172.610585 0.019607 BFGS: 13 12:39:11 -172.610622 0.006443 BFGS: 14 12:39:11 -172.610628 0.005138 BFGS: 15 12:39:12 -172.610631 0.004326 BFGS: 16 12:39:12 -172.610633 0.003979 BFGS: 17 12:39:12 -172.610636 0.003878 BFGS: 18 12:39:12 -172.610638 0.003868 BFGS: 19 12:39:12 -172.610640 0.003685 BFGS: 20 12:39:12 -172.610642 0.003162 BFGS: 21 12:39:12 -172.610644 0.003243 BFGS: 22 12:39:12 -172.610646 0.003117 BFGS: 23 12:39:13 -172.610647 0.003131 BFGS: 24 12:39:13 -172.610648 0.001966 BFGS: 25 12:39:13 -172.610649 0.000725 BFGS: 26 12:39:13 -172.610649 0.000444 BFGS: 27 12:39:13 -172.610649 0.000284 BFGS: 28 12:39:13 -172.610649 0.000315 BFGS: 29 12:39:13 -172.610649 0.000311 BFGS: 30 12:39:13 -172.610649 0.000235 BFGS: 31 12:39:14 -172.610649 0.000113 BFGS: 32 12:39:14 -172.610649 0.000032 BFGS: 33 12:39:14 -172.610649 0.000009 BFGS: 34 12:39:14 -172.610649 0.000006 BFGS: 35 12:39:14 -172.610649 0.000003 BFGS: 36 12:39:14 -172.610649 0.000002 BFGS: 37 12:39:14 -172.610649 0.000002 BFGS: 38 12:39:14 -172.610649 0.000003 BFGS: 39 12:39:15 -172.610649 0.000002 BFGS: 40 12:39:15 -172.610649 0.000002 BFGS: 41 12:39:15 -172.610649 0.000003 BFGS: 42 12:39:15 -172.610649 0.000002 BFGS: 43 12:39:15 -172.610649 0.000001 BFGS: 44 12:39:15 -172.610649 0.000000 BFGS: 45 12:39:15 -172.610649 0.000000 BFGS: 46 12:39:15 -172.610649 0.000000 BFGS: 47 12:39:16 -172.610649 0.000000 BFGS: 48 12:39:16 -172.610649 0.000000 BFGS: 49 12:39:16 -172.610649 0.000000 BFGS: 50 12:39:16 -172.610649 0.000000 BFGS: 51 12:39:16 -172.610649 0.000000 BFGS: 52 12:39:16 -172.610649 0.000000 BFGS: 53 12:39:16 -172.610649 0.000000 BFGS: 54 12:39:16 -172.610649 0.000000 BFGS: 55 12:39:17 -172.610649 0.000000 Minimization converged after 55 steps. Maximum force component: 9.416466620337797e-09 eV/Angstrom Maximum stress component: 3.348979919541856e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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'] basis = [[0.00000000e+00 0.00000000e+00 1.25000001e-01] [0.00000000e+00 8.34020106e-36 3.39285715e-01] [2.64746537e-36 0.00000000e+00 5.53571429e-01] [5.50198613e-36 0.00000000e+00 9.82142858e-01] [0.00000000e+00 1.05304702e-37 7.67857144e-01] [3.33333333e-01 6.66666667e-01 8.39285715e-01] [3.33333333e-01 6.66666667e-01 5.35714293e-02] [3.33333333e-01 6.66666667e-01 2.67857144e-01] [3.33333333e-01 6.66666667e-01 4.10714286e-01] [3.33333333e-01 6.66666667e-01 6.96428572e-01] [6.66666667e-01 3.33333333e-01 4.82142858e-01] [6.66666667e-01 3.33333333e-01 6.25000001e-01] [6.66666667e-01 3.33333333e-01 9.10714286e-01] [6.66666667e-01 3.33333333e-01 1.96428572e-01] [0.00000000e+00 1.04540483e-35 9.28571429e-01] [2.01157714e-36 0.00000000e+00 7.14285715e-01] [3.89221080e-36 0.00000000e+00 5.00000001e-01] [0.00000000e+00 6.27153787e-36 2.85714286e-01] [0.00000000e+00 7.71418168e-37 7.14285722e-02] [3.33333333e-01 6.66666667e-01 7.32195859e-10] [3.33333333e-01 6.66666667e-01 2.14285715e-01] [3.33333333e-01 6.66666667e-01 3.57142858e-01] [3.33333333e-01 6.66666667e-01 6.42857144e-01] [3.33333333e-01 6.66666667e-01 7.85714286e-01] [6.66666667e-01 3.33333333e-01 1.42857144e-01] [6.66666667e-01 3.33333333e-01 4.28571429e-01] [6.66666667e-01 3.33333333e-01 5.71428572e-01] [6.66666667e-01 3.33333333e-01 8.57142858e-01]] cellpar = Cell([[3.0554506061499547, 6.584114353252756e-18, 7.792947052804246e-39], [-1.5277253030749773, 2.6460978449344212, 1.5541615826980187e-38], [8.909385443878173e-38, 4.847518731944027e-37, 34.9267096235879]]) forces = [[-9.12710679e-48 -4.96597901e-47 -3.57802242e-09] [ 2.40202789e-47 1.30692238e-46 9.41646662e-09] [-1.46781577e-47 -7.98625728e-47 -5.75415392e-09] [ 1.49483856e-47 8.13328595e-47 5.86008909e-09] [-2.93822593e-48 -1.59866304e-47 -1.15184784e-09] [-2.06851853e-47 -1.12546285e-46 -8.10903811e-09] [ 1.16996825e-47 6.36569496e-47 4.58652749e-09] [ 5.24989261e-48 2.85642068e-47 2.05807096e-09] [ 4.47234121e-48 2.43336176e-47 1.75325407e-09] [ 2.25036609e-47 1.22440452e-46 8.82191971e-09] [-1.82424942e-47 -9.92558161e-47 -7.15145058e-09] [ 8.88639644e-48 4.83501062e-47 3.48365878e-09] [-2.77348563e-48 -1.50902929e-47 -1.08726610e-09] [-2.11491440e-47 -1.15070644e-46 -8.29091992e-09] [ 6.81983909e-48 3.71061483e-47 2.67352379e-09] [ 1.29681890e-47 7.05587828e-47 5.08380937e-09] [-1.95121659e-47 -1.06163989e-46 -7.64918925e-09] [ 1.72809568e-47 9.40241750e-47 6.77450721e-09] [ 2.44266368e-48 1.32903196e-47 9.57576768e-10] [ 1.53407698e-47 8.34677875e-47 6.01391215e-09] [-1.18490207e-47 -6.44694855e-47 -4.64507127e-09] [ 1.69331919e-47 9.21320169e-47 6.63817590e-09] [ 1.82298177e-47 9.91868444e-47 7.14648113e-09] [-1.50809512e-47 -8.20541371e-47 -5.91205765e-09] [-1.78410517e-47 -9.70716026e-47 -6.99407648e-09] [-7.93815104e-48 -4.31907859e-47 -3.11192616e-09] [-5.20816291e-48 -2.83371591e-47 -2.04171202e-09] [-1.47727550e-47 -8.03772685e-47 -5.79123810e-09]] stress = [ 3.34897992e-12 3.34897992e-12 -1.15519764e-12 1.89007468e-46 6.54816727e-47 -1.84969862e-28] energy per atom = -6.164666030249238 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0