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: EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_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 15:27:46 -126.730565 0.2380 BFGS: 1 15:27:46 -126.734366 0.1804 BFGS: 2 15:27:46 -126.736340 0.1628 BFGS: 3 15:27:46 -126.739985 0.1618 BFGS: 4 15:27:46 -126.743498 0.2041 BFGS: 5 15:27:46 -126.747807 0.1599 BFGS: 6 15:27:46 -126.750465 0.0819 BFGS: 7 15:27:46 -126.751485 0.0557 BFGS: 8 15:27:46 -126.751716 0.0298 BFGS: 9 15:27:46 -126.751777 0.0173 BFGS: 10 15:27:46 -126.751801 0.0104 BFGS: 11 15:27:46 -126.751814 0.0094 BFGS: 12 15:27:46 -126.751821 0.0087 BFGS: 13 15:27:46 -126.751828 0.0080 BFGS: 14 15:27:46 -126.751837 0.0080 BFGS: 15 15:27:46 -126.751852 0.0106 BFGS: 16 15:27:46 -126.751870 0.0104 BFGS: 17 15:27:46 -126.751885 0.0075 BFGS: 18 15:27:46 -126.751890 0.0036 BFGS: 19 15:27:46 -126.751891 0.0021 BFGS: 20 15:27:46 -126.751892 0.0020 BFGS: 21 15:27:46 -126.751892 0.0016 BFGS: 22 15:27:46 -126.751893 0.0011 BFGS: 23 15:27:46 -126.751893 0.0004 BFGS: 24 15:27:46 -126.751893 0.0001 BFGS: 25 15:27:46 -126.751893 0.0000 BFGS: 26 15:27:46 -126.751893 0.0000 BFGS: 27 15:27:46 -126.751893 0.0000 BFGS: 28 15:27:46 -126.751893 0.0000 BFGS: 29 15:27:46 -126.751893 0.0000 BFGS: 30 15:27:46 -126.751893 0.0000 BFGS: 31 15:27:46 -126.751893 0.0000 BFGS: 32 15:27:46 -126.751893 0.0000 BFGS: 33 15:27:46 -126.751893 0.0000 BFGS: 34 15:27:46 -126.751893 0.0000 BFGS: 35 15:27:46 -126.751893 0.0000 BFGS: 36 15:27:46 -126.751893 0.0000 BFGS: 37 15:27:46 -126.751893 0.0000 BFGS: 38 15:27:46 -126.751893 0.0000 BFGS: 39 15:27:46 -126.751893 0.0000 BFGS: 40 15:27:46 -126.751893 0.0000 BFGS: 41 15:27:46 -126.751893 0.0000 BFGS: 42 15:27:46 -126.751893 0.0000 BFGS: 43 15:27:46 -126.751893 0.0000 BFGS: 44 15:27:46 -126.751893 0.0000 BFGS: 45 15:27:46 -126.751893 0.0000 BFGS: 46 15:27:46 -126.751893 0.0000 BFGS: 47 15:27:46 -126.751893 0.0000 BFGS: 48 15:27:46 -126.751893 0.0000 BFGS: 49 15:27:46 -126.751893 0.0000 Minimization converged after 49 steps. Maximum force component: 9.43513780825149e-09 eV/Angstrom Maximum stress component: 5.257190582078506e-12 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 1.43492963e-42 2.75000000e-01] [1.38513465e-36 0.00000000e+00 4.75000000e-01] [0.00000000e+00 6.14352684e-36 6.75000000e-01] [6.96449313e-37 0.00000000e+00 8.75000000e-01] [3.33333333e-01 6.66666667e-01 1.75000000e-01] [3.33333333e-01 6.66666667e-01 5.75000000e-01] [3.33333333e-01 6.66666667e-01 9.75000000e-01] [6.66666667e-01 3.33333333e-01 7.75000000e-01] [6.66666667e-01 3.33333333e-01 3.75000000e-01] [6.66666667e-01 3.33333333e-01 7.50000004e-02] [0.00000000e+00 5.07835956e-36 8.00000000e-01] [0.00000000e+00 1.81121433e-36 6.00000000e-01] [1.86522102e-36 0.00000000e+00 4.00000000e-01] [1.11321960e-37 0.00000000e+00 2.00000000e-01] [3.33333333e-01 6.66666667e-01 9.00000000e-01] [3.33333333e-01 6.66666667e-01 5.00000000e-01] [3.33333333e-01 6.66666667e-01 1.00000000e-01] [6.66666667e-01 3.33333333e-01 3.00000000e-01] [6.66666667e-01 3.33333333e-01 4.20336432e-10] [6.66666667e-01 3.33333333e-01 7.00000000e-01]] cellpar = Cell([[3.084677811841714, 1.0598510661818066e-18, -1.186984342291258e-37], [-1.542338905920857, 2.671409347545119, -1.5764964031571372e-37], [-9.69777567912302e-37, -2.786579203533505e-36, 25.186288866584224]]) forces = [[ 4.05563622e-31 -3.51228399e-31 1.18041502e-09] [ 2.39078188e-46 6.86972281e-46 -6.20914786e-09] [-2.25410489e-46 -6.47699228e-46 5.85418129e-09] [-8.68764609e-47 -2.49632645e-46 2.25628609e-09] [-3.64575509e-47 -1.04757891e-46 9.46846410e-10] [ 8.11127244e-31 -7.02456799e-31 -3.89261237e-09] [ 1.37315282e-46 3.94564610e-46 -3.56624288e-09] [-3.88697076e-47 -1.11689033e-46 1.00949302e-09] [-2.02781811e-31 1.75614200e-31 6.51603033e-09] [ 3.56833130e-47 1.02533180e-46 -9.26738521e-10] [ 2.02781811e-31 -1.75614200e-31 -1.15219394e-09] [-6.60709918e-47 -1.89849774e-46 1.71594306e-09] [-2.02781811e-31 1.75614200e-31 1.62425235e-09] [-3.14818516e-47 -9.04606127e-47 8.17621520e-10] [-3.78544390e-47 -1.08771739e-46 9.83125272e-10] [ 3.63292307e-46 1.04389174e-45 -9.43513781e-09] [ 1.01820114e-47 2.92572051e-47 -2.64439073e-10] [ 4.05563622e-31 -3.51228399e-31 3.02919598e-09] [ 1.89567620e-46 5.44707575e-46 -4.92329891e-09] [-1.70820783e-46 -4.90840020e-46 4.43642102e-09]] stress = [-2.41923983e-12 -2.41923983e-12 5.25719058e-12 3.37622774e-45 1.16961353e-45 -8.69847180e-29] energy per atom = -6.337594632028294 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0