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 16:08:00 -102.746601 0.6200 BFGS: 1 16:08:00 -102.845146 0.5958 BFGS: 2 16:08:00 -102.982246 0.5303 BFGS: 3 16:08:00 -103.004680 0.4992 BFGS: 4 16:08:00 -103.089809 0.3584 BFGS: 5 16:08:00 -103.137728 0.3007 BFGS: 6 16:08:00 -103.160294 0.2588 BFGS: 7 16:08:00 -103.171956 0.2440 BFGS: 8 16:08:00 -103.198378 0.2160 BFGS: 9 16:08:00 -103.215847 0.2117 BFGS: 10 16:08:00 -103.239208 0.3111 BFGS: 11 16:08:00 -103.264919 0.3792 BFGS: 12 16:08:00 -103.291537 0.3944 BFGS: 13 16:08:00 -103.318058 0.4010 BFGS: 14 16:08:00 -103.343435 0.4061 BFGS: 15 16:08:01 -103.366601 0.4014 BFGS: 16 16:08:01 -103.386441 0.3890 BFGS: 17 16:08:01 -103.402170 0.3708 BFGS: 18 16:08:01 -103.413597 0.3486 BFGS: 19 16:08:01 -103.421285 0.3240 BFGS: 20 16:08:01 -103.426670 0.2986 BFGS: 21 16:08:01 -103.431901 0.2741 BFGS: 22 16:08:01 -103.438395 0.2510 BFGS: 23 16:08:01 -103.446397 0.2294 BFGS: 24 16:08:01 -103.455716 0.2254 BFGS: 25 16:08:01 -103.466081 0.2214 BFGS: 26 16:08:01 -103.477213 0.2143 BFGS: 27 16:08:01 -103.488828 0.2044 BFGS: 28 16:08:01 -103.500641 0.1978 BFGS: 29 16:08:02 -103.512365 0.1887 BFGS: 30 16:08:02 -103.523719 0.1766 BFGS: 31 16:08:02 -103.534439 0.1619 BFGS: 32 16:08:02 -103.544222 0.1262 BFGS: 33 16:08:02 -103.548872 0.2520 BFGS: 34 16:08:02 -103.556824 0.0727 BFGS: 35 16:08:02 -103.558528 0.0520 BFGS: 36 16:08:02 -103.558909 0.0382 BFGS: 37 16:08:02 -103.559075 0.0041 BFGS: 38 16:08:02 -103.559081 0.0013 BFGS: 39 16:08:02 -103.559083 0.0010 BFGS: 40 16:08:02 -103.559083 0.0003 BFGS: 41 16:08:02 -103.559084 0.0001 BFGS: 42 16:08:02 -103.559084 0.0000 BFGS: 43 16:08:02 -103.559084 0.0000 BFGS: 44 16:08:02 -103.559084 0.0000 BFGS: 45 16:08:02 -103.559084 0.0000 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