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: Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_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 11:42:35 -126.730565 0.237972 BFGS: 1 11:42:35 -126.734366 0.180392 BFGS: 2 11:42:35 -126.736340 0.162820 BFGS: 3 11:42:35 -126.739985 0.161837 BFGS: 4 11:42:35 -126.743498 0.204092 BFGS: 5 11:42:35 -126.747807 0.159934 BFGS: 6 11:42:35 -126.750465 0.081857 BFGS: 7 11:42:35 -126.751485 0.055696 BFGS: 8 11:42:35 -126.751716 0.029766 BFGS: 9 11:42:35 -126.751777 0.017286 BFGS: 10 11:42:35 -126.751801 0.010408 BFGS: 11 11:42:35 -126.751814 0.009436 BFGS: 12 11:42:35 -126.751821 0.008664 BFGS: 13 11:42:35 -126.751828 0.008028 BFGS: 14 11:42:35 -126.751837 0.008036 BFGS: 15 11:42:35 -126.751852 0.010568 BFGS: 16 11:42:35 -126.751870 0.010398 BFGS: 17 11:42:35 -126.751885 0.007451 BFGS: 18 11:42:35 -126.751890 0.003562 BFGS: 19 11:42:35 -126.751891 0.002097 BFGS: 20 11:42:35 -126.751892 0.002020 BFGS: 21 11:42:35 -126.751892 0.001603 BFGS: 22 11:42:35 -126.751893 0.001054 BFGS: 23 11:42:35 -126.751893 0.000359 BFGS: 24 11:42:35 -126.751893 0.000068 BFGS: 25 11:42:35 -126.751893 0.000028 BFGS: 26 11:42:35 -126.751893 0.000019 BFGS: 27 11:42:35 -126.751893 0.000031 BFGS: 28 11:42:35 -126.751893 0.000038 BFGS: 29 11:42:35 -126.751893 0.000037 BFGS: 30 11:42:35 -126.751893 0.000023 BFGS: 31 11:42:35 -126.751893 0.000007 BFGS: 32 11:42:35 -126.751893 0.000005 BFGS: 33 11:42:35 -126.751893 0.000003 BFGS: 34 11:42:35 -126.751893 0.000001 BFGS: 35 11:42:35 -126.751893 0.000001 BFGS: 36 11:42:35 -126.751893 0.000001 BFGS: 37 11:42:35 -126.751893 0.000000 BFGS: 38 11:42:35 -126.751893 0.000000 BFGS: 39 11:42:35 -126.751893 0.000000 BFGS: 40 11:42:35 -126.751893 0.000000 BFGS: 41 11:42:35 -126.751893 0.000000 BFGS: 42 11:42:35 -126.751893 0.000000 BFGS: 43 11:42:35 -126.751893 0.000000 BFGS: 44 11:42:35 -126.751893 0.000000 BFGS: 45 11:42:36 -126.751893 0.000000 BFGS: 46 11:42:36 -126.751893 0.000000 BFGS: 47 11:42:36 -126.751893 0.000000 BFGS: 48 11:42:36 -126.751893 0.000000 BFGS: 49 11:42:36 -126.751893 0.000000 Minimization converged after 49 steps. Maximum force component: 9.43518371327544e-09 eV/Angstrom Maximum stress component: 5.256160162088448e-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 = [[9.40395481e-38 0.00000000e+00 2.75000000e-01] [2.11429974e-35 0.00000000e+00 4.75000000e-01] [0.00000000e+00 3.74590221e-36 6.75000000e-01] [2.29752562e-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 2.88488966e-36 8.00000000e-01] [9.68321184e-37 0.00000000e+00 6.00000000e-01] [4.40886911e-38 0.00000000e+00 4.00000000e-01] [0.00000000e+00 2.59487263e-37 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([[3.0846778118417117, -1.1359573946656876e-18, -3.963281426403978e-41], [-1.5423389059208559, 2.6714093475451173, 8.534855376178277e-40], [-3.2370827196098972e-40, -1.055179410705076e-39, 25.186288866584224]]) forces = [[-1.51707834e-50 -4.94516196e-50 1.18037062e-09] [ 7.98040670e-50 2.60134250e-49 -6.20919655e-09] [-7.52419092e-50 -2.45263159e-49 5.85423551e-09] [-2.89988462e-50 -9.45264242e-50 2.25627017e-09] [-1.21690005e-50 -3.96668233e-50 9.46815356e-10] [ 5.00281695e-50 1.63074901e-49 -3.89246750e-09] [-1.62225449e-30 1.40491360e-30 -3.56630204e-09] [-1.29760883e-50 -4.22976561e-50 1.00961123e-09] [-8.37475176e-50 -2.72988564e-49 6.51601876e-09] [ 1.19120939e-50 3.88293945e-50 -9.26826601e-10] [ 1.48093327e-50 4.82734126e-50 -1.15224776e-09] [-2.20523523e-50 -7.18832051e-50 1.71579463e-09] [-2.08763537e-50 -6.80498476e-50 1.62429545e-09] [-1.05091394e-50 -3.42562377e-50 8.17669005e-10] [-1.26358806e-50 -4.11886942e-50 9.83141199e-10] [ 1.21266258e-49 3.95286961e-49 -9.43518371e-09] [ 3.39831456e-51 1.10773553e-50 -2.64407615e-10] [-3.89332805e-50 -1.26909318e-49 3.02922395e-09] [ 6.32755033e-50 2.06256726e-49 -4.92318313e-09] [-5.70186960e-50 -1.85861652e-49 4.43636902e-09]] stress = [-2.42154181e-12 -2.42154181e-12 5.25616016e-12 3.05326562e-35 4.57954616e-49 3.80061711e-28] energy per atom = -6.337594632028295 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0