element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 09:36:00 -102.746601 0.619969 BFGS: 1 09:36:00 -102.845146 0.595754 BFGS: 2 09:36:01 -102.982246 0.530348 BFGS: 3 09:36:01 -103.004680 0.499220 BFGS: 4 09:36:01 -103.089809 0.358396 BFGS: 5 09:36:01 -103.137728 0.300655 BFGS: 6 09:36:01 -103.160294 0.258821 BFGS: 7 09:36:01 -103.171956 0.244034 BFGS: 8 09:36:01 -103.198378 0.216041 BFGS: 9 09:36:01 -103.215847 0.211673 BFGS: 10 09:36:01 -103.239208 0.311058 BFGS: 11 09:36:01 -103.264919 0.379186 BFGS: 12 09:36:01 -103.291537 0.394352 BFGS: 13 09:36:01 -103.318058 0.400988 BFGS: 14 09:36:01 -103.343435 0.406122 BFGS: 15 09:36:01 -103.366601 0.401401 BFGS: 16 09:36:01 -103.386441 0.388989 BFGS: 17 09:36:01 -103.402170 0.370790 BFGS: 18 09:36:01 -103.413597 0.348573 BFGS: 19 09:36:01 -103.421285 0.323983 BFGS: 20 09:36:01 -103.426670 0.298633 BFGS: 21 09:36:01 -103.431901 0.274075 BFGS: 22 09:36:01 -103.438395 0.251032 BFGS: 23 09:36:01 -103.446397 0.229413 BFGS: 24 09:36:01 -103.455716 0.225439 BFGS: 25 09:36:01 -103.466081 0.221423 BFGS: 26 09:36:01 -103.477213 0.214278 BFGS: 27 09:36:01 -103.488828 0.204448 BFGS: 28 09:36:01 -103.500641 0.197754 BFGS: 29 09:36:01 -103.512365 0.188666 BFGS: 30 09:36:01 -103.523719 0.176578 BFGS: 31 09:36:01 -103.534439 0.161881 BFGS: 32 09:36:01 -103.544222 0.126244 BFGS: 33 09:36:01 -103.548872 0.251975 BFGS: 34 09:36:02 -103.556824 0.072741 BFGS: 35 09:36:02 -103.558528 0.051959 BFGS: 36 09:36:02 -103.558909 0.038226 BFGS: 37 09:36:02 -103.559075 0.004070 BFGS: 38 09:36:02 -103.559081 0.001349 BFGS: 39 09:36:02 -103.559083 0.001019 BFGS: 40 09:36:02 -103.559083 0.000335 BFGS: 41 09:36:02 -103.559084 0.000066 BFGS: 42 09:36:02 -103.559084 0.000037 BFGS: 43 09:36:02 -103.559084 0.000007 BFGS: 44 09:36:02 -103.559084 0.000000 BFGS: 45 09:36:02 -103.559084 0.000000 Minimization converged after 45 steps. Maximum force component: 4.15505978119494e-09 eV/Angstrom Maximum stress component: 1.365025221859572e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0. 0. 0.27784795] [0.66666667 0.33333333 0.61118128] [0.33333333 0.66666667 0.94451462] [1. 1. 0.72215205] [0.66666667 0.33333333 0.05548538] [0.33333333 0.66666667 0.38881872] [0.73442653 0.77495737 0.2450952 ] [0.22504263 0.95946917 0.2450952 ] [0.04053083 0.26557347 0.2450952 ] [0.4010932 0.1082907 0.57842853] [0.8917093 0.2928025 0.57842853] [0.7071975 0.5989068 0.57842853] [0.06775987 0.44162403 0.91176186] [0.55837597 0.62613583 0.91176186] [0.37386417 0.93224013 0.91176186] [0.26557347 0.22504263 0.7549048 ] [0.77495737 0.04053083 0.7549048 ] [0.95946917 0.73442653 0.7549048 ] [0.93224013 0.55837597 0.08823814] [0.44162403 0.37386417 0.08823814] [0.62613583 0.06775987 0.08823814] [0.5989068 0.8917093 0.42157147] [0.1082907 0.7071975 0.42157147] [0.2928025 0.4010932 0.42157147]] cellpar = Cell([[9.685829503681525, -9.752467906565185e-14, -8.815307237243933e-17], [-4.842914751840681, 8.388174406913071, -3.5439339760200943e-16], [-5.2088764592660584e-17, 4.558351133871112e-15, 5.3202862442365175]]) forces = [[ 4.06795498e-26 -3.56000027e-24 -4.15505978e-09] [ 4.06796560e-26 -3.56000046e-24 -4.15505978e-09] [ 4.06790192e-26 -3.55999935e-24 -4.15505978e-09] [-4.06803988e-26 3.56000046e-24 4.15505978e-09] [-4.06809294e-26 3.56000119e-24 4.15505978e-09] [-4.06809294e-26 3.56000119e-24 4.15505978e-09] [ 2.36136495e-09 3.24703105e-09 -1.56946614e-09] [-3.99269385e-09 4.21486514e-10 -1.56946614e-09] [ 1.63132890e-09 -3.66851756e-09 -1.56946614e-09] [ 2.36136495e-09 3.24703105e-09 -1.56946614e-09] [-3.99269385e-09 4.21486514e-10 -1.56946614e-09] [ 1.63132890e-09 -3.66851756e-09 -1.56946614e-09] [ 2.36136495e-09 3.24703105e-09 -1.56946614e-09] [-3.99269385e-09 4.21486514e-10 -1.56946614e-09] [ 1.63132890e-09 -3.66851756e-09 -1.56946614e-09] [-2.36136495e-09 -3.24703105e-09 1.56946614e-09] [ 3.99269385e-09 -4.21486514e-10 1.56946614e-09] [-1.63132890e-09 3.66851756e-09 1.56946614e-09] [-2.36136495e-09 -3.24703105e-09 1.56946614e-09] [ 3.99269385e-09 -4.21486514e-10 1.56946614e-09] [-1.63132890e-09 3.66851756e-09 1.56946614e-09] [-2.36136495e-09 -3.24703105e-09 1.56946614e-09] [ 3.99269385e-09 -4.21486514e-10 1.56946614e-09] [-1.63132890e-09 3.66851756e-09 1.56946614e-09]] stress = [-4.28918941e-11 -4.28918941e-11 -1.36502522e-10 -2.28067860e-26 -2.00468265e-26 -2.54590154e-26] energy per atom = -4.314961812788053 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0