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 12:45:32 -172.306728 0.577550 BFGS: 1 12:45:32 -172.320577 0.555005 BFGS: 2 12:45:32 -172.384859 0.464517 BFGS: 3 12:45:32 -172.435209 0.430326 BFGS: 4 12:45:33 -172.479666 0.520184 BFGS: 5 12:45:33 -172.519700 0.540251 BFGS: 6 12:45:33 -172.554639 0.501887 BFGS: 7 12:45:33 -172.582868 0.410188 BFGS: 8 12:45:33 -172.602109 0.261599 BFGS: 9 12:45:33 -172.608899 0.087954 BFGS: 10 12:45:34 -172.609852 0.040357 BFGS: 11 12:45:34 -172.610530 0.030822 BFGS: 12 12:45:34 -172.610585 0.019607 BFGS: 13 12:45:34 -172.610622 0.006443 BFGS: 14 12:45:34 -172.610628 0.005138 BFGS: 15 12:45:34 -172.610631 0.004326 BFGS: 16 12:45:35 -172.610633 0.003979 BFGS: 17 12:45:35 -172.610636 0.003878 BFGS: 18 12:45:35 -172.610638 0.003868 BFGS: 19 12:45:35 -172.610640 0.003685 BFGS: 20 12:45:35 -172.610642 0.003162 BFGS: 21 12:45:35 -172.610644 0.003243 BFGS: 22 12:45:36 -172.610646 0.003117 BFGS: 23 12:45:36 -172.610647 0.003131 BFGS: 24 12:45:36 -172.610648 0.001966 BFGS: 25 12:45:36 -172.610649 0.000725 BFGS: 26 12:45:37 -172.610649 0.000444 BFGS: 27 12:45:37 -172.610649 0.000284 BFGS: 28 12:45:37 -172.610649 0.000315 BFGS: 29 12:45:37 -172.610649 0.000311 BFGS: 30 12:45:38 -172.610649 0.000235 BFGS: 31 12:45:38 -172.610649 0.000113 BFGS: 32 12:45:38 -172.610649 0.000032 BFGS: 33 12:45:38 -172.610649 0.000009 BFGS: 34 12:45:38 -172.610649 0.000006 BFGS: 35 12:45:38 -172.610649 0.000003 BFGS: 36 12:45:38 -172.610649 0.000002 BFGS: 37 12:45:38 -172.610649 0.000002 BFGS: 38 12:45:38 -172.610649 0.000003 BFGS: 39 12:45:39 -172.610649 0.000002 BFGS: 40 12:45:39 -172.610649 0.000002 BFGS: 41 12:45:39 -172.610649 0.000003 BFGS: 42 12:45:39 -172.610649 0.000002 BFGS: 43 12:45:39 -172.610649 0.000001 BFGS: 44 12:45:39 -172.610649 0.000000 BFGS: 45 12:45:39 -172.610649 0.000000 BFGS: 46 12:45:39 -172.610649 0.000000 BFGS: 47 12:45:39 -172.610649 0.000000 BFGS: 48 12:45:39 -172.610649 0.000000 BFGS: 49 12:45:40 -172.610649 0.000000 BFGS: 50 12:45:40 -172.610649 0.000000 BFGS: 51 12:45:40 -172.610649 0.000000 BFGS: 52 12:45:40 -172.610649 0.000000 BFGS: 53 12:45:40 -172.610649 0.000000 BFGS: 54 12:45:40 -172.610649 0.000000 BFGS: 55 12:45:40 -172.610649 0.000000 Minimization converged after 55 steps. Maximum force component: 9.416470700407406e-09 eV/Angstrom Maximum stress component: 3.346667931177261e-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 3.11025780e-38 1.25000001e-01] [0.00000000e+00 2.72086994e-35 3.39285715e-01] [5.89596082e-36 0.00000000e+00 5.53571429e-01] [0.00000000e+00 0.00000000e+00 9.82142858e-01] [4.01238466e-36 0.00000000e+00 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 4.13656826e-36 9.28571429e-01] [0.00000000e+00 7.95788008e-36 7.14285715e-01] [0.00000000e+00 1.04310459e-35 5.00000001e-01] [2.48567335e-36 0.00000000e+00 2.85714286e-01] [5.56678333e-38 0.00000000e+00 7.14285722e-02] [3.33333333e-01 6.66666667e-01 7.32198746e-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([[3.0554506061499525, 3.201149408728304e-18, 1.0460400666204362e-41], [-1.5277253030749762, 2.64609784493442, -1.1024518031493467e-39], [1.1958275761502612e-40, 3.6730526462345485e-40, 34.92670962358788]]) forces = [[-1.22504042e-50 -3.76278156e-50 -3.57799333e-09] [-3.21376737e-30 2.78320419e-30 9.41647070e-09] [-1.97012834e-50 -6.05136162e-50 -5.75418244e-09] [ 2.00637475e-50 6.16269454e-50 5.86004785e-09] [-3.94384575e-51 -1.21137473e-50 -1.15188475e-09] [-2.77644393e-50 -8.52800598e-50 -8.10920009e-09] [ 1.57037358e-50 4.82349208e-50 4.58661292e-09] [ 7.04681982e-51 2.16447092e-50 2.05817489e-09] [ 6.00261567e-51 1.84373766e-50 1.75319267e-09] [ 3.02042052e-50 9.27739401e-50 8.82178607e-09] [-2.44847755e-50 -7.52063854e-50 -7.15130394e-09] [ 1.19267837e-50 3.66337969e-50 3.48347304e-09] [-3.72226001e-51 -1.14331341e-50 -1.08716589e-09] [-6.52796498e-31 6.95801047e-31 -8.29094335e-09] [ 9.15465325e-51 2.81190399e-50 2.67381287e-09] [ 1.74063775e-50 5.34646818e-50 5.08390594e-09] [-2.61899954e-50 -8.04440656e-50 -7.64934999e-09] [ 2.31945690e-50 7.12434423e-50 6.77447143e-09] [ 3.27853887e-51 1.00702193e-50 9.57567609e-10] [ 2.05891249e-50 6.32406721e-50 6.01349559e-09] [ 7.53226728e-32 3.00647843e-50 -4.64506611e-09] [ 2.27283775e-50 6.98115085e-50 6.63831021e-09] [ 2.44687799e-50 7.51572539e-50 7.14663206e-09] [ 3.21376737e-30 -2.78320419e-30 -5.91182778e-09] [-1.60688369e-30 1.39160209e-30 -6.99414335e-09] [-1.06544806e-50 -3.27258453e-50 -3.11186962e-09] [-6.98994749e-51 -2.14700226e-50 -2.04156411e-09] [-1.98289246e-50 -6.09056737e-50 -5.79146281e-09]] stress = [ 3.34666793e-12 3.34666793e-12 -1.15524796e-12 3.62079745e-49 1.25598733e-49 -1.40637583e-28] energy per atom = -6.164666030249246 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0