element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 15:22:54 -113.231042 2.218376 BFGS: 1 15:22:54 -113.382333 1.170602 BFGS: 2 15:22:55 -113.431577 0.223481 BFGS: 3 15:22:55 -113.433860 0.166972 BFGS: 4 15:22:55 -113.435259 0.162339 BFGS: 5 15:22:55 -113.437118 0.144574 BFGS: 6 15:22:55 -113.440337 0.167835 BFGS: 7 15:22:55 -113.443727 0.202452 BFGS: 8 15:22:55 -113.445712 0.078697 BFGS: 9 15:22:55 -113.446227 0.057444 BFGS: 10 15:22:55 -113.446339 0.055395 BFGS: 11 15:22:55 -113.446433 0.050955 BFGS: 12 15:22:55 -113.446660 0.039037 BFGS: 13 15:22:55 -113.446940 0.036515 BFGS: 14 15:22:55 -113.447181 0.026720 BFGS: 15 15:22:55 -113.447266 0.010347 BFGS: 16 15:22:55 -113.447279 0.002986 BFGS: 17 15:22:55 -113.447279 0.001507 BFGS: 18 15:22:55 -113.447280 0.001395 BFGS: 19 15:22:55 -113.447280 0.001271 BFGS: 20 15:22:55 -113.447280 0.001177 BFGS: 21 15:22:55 -113.447280 0.001511 BFGS: 22 15:22:55 -113.447281 0.001081 BFGS: 23 15:22:55 -113.447281 0.000535 BFGS: 24 15:22:55 -113.447281 0.000150 BFGS: 25 15:22:55 -113.447281 0.000131 BFGS: 26 15:22:55 -113.447281 0.000123 BFGS: 27 15:22:55 -113.447281 0.000108 BFGS: 28 15:22:55 -113.447281 0.000140 BFGS: 29 15:22:55 -113.447281 0.000168 BFGS: 30 15:22:55 -113.447281 0.000104 BFGS: 31 15:22:55 -113.447281 0.000026 BFGS: 32 15:22:55 -113.447281 0.000002 BFGS: 33 15:22:55 -113.447281 0.000000 BFGS: 34 15:22:55 -113.447281 0.000000 BFGS: 35 15:22:55 -113.447281 0.000000 Minimization converged after 35 steps. Maximum force component: 5.124485563487534e-09 eV/Angstrom Maximum stress component: 2.2589036688785904e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.05647787 0. 0.1245789 ] [0.94352213 0. 0.8754211 ] [0.55647787 0.5 0.1245789 ] [0.44352213 0.5 0.8754211 ] [0.55884104 0. 0.34512434] [0.44115896 0. 0.65487566] [0.05884104 0.5 0.34512434] [0.94115896 0.5 0.65487566] [0.21402259 0. 0.94093539] [0.78597741 0. 0.05906461] [0.71402259 0.5 0.94093539] [0.28597741 0.5 0.05906461] [0.72589161 0. 0.41833607] [0.27410839 0. 0.58166393] [0.22589161 0.5 0.41833607] [0.77410839 0.5 0.58166393]] cellpar = Cell([[9.163534565939987, -1.8035548564350728e-21, -0.014516843820910235], [-3.2931410966984425e-22, 2.535751573106396, 6.136483161378009e-19], [0.499604628420728, 1.0007142926289024e-18, 4.139983791222725]]) forces = [[-7.71528744e-10 4.54745423e-28 1.88206365e-09] [ 7.71528744e-10 -4.54745423e-28 -1.88206365e-09] [-7.71528744e-10 4.54745423e-28 1.88206365e-09] [ 7.71528744e-10 -4.54745423e-28 -1.88206365e-09] [ 5.12448556e-09 -2.92928910e-28 -1.21591313e-09] [-5.12448556e-09 2.92928910e-28 1.21591313e-09] [ 5.12448556e-09 -2.92928910e-28 -1.21591313e-09] [-5.12448556e-09 2.92928910e-28 1.21591313e-09] [ 2.04906691e-09 -6.53462203e-28 -2.70522061e-09] [-2.04906691e-09 6.53587225e-28 2.70522061e-09] [ 2.04906691e-09 -6.53628977e-28 -2.70522061e-09] [-2.04906691e-09 6.53462203e-28 2.70522061e-09] [-4.89389504e-09 -5.14761904e-28 -2.12601495e-09] [ 4.89389504e-09 5.14761904e-28 2.12601495e-09] [-4.89389504e-09 -5.14761904e-28 -2.12601495e-09] [ 4.89389504e-09 5.14761904e-28 2.12601495e-09]] stress = [ 1.00187916e-10 -2.25890367e-10 -1.20931018e-10 -7.43110641e-34 -3.38450516e-12 1.52494052e-32] energy per atom = -7.090455055158528 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0