element(s): ['C'] AFLOW prototype label: A_hP16_194_e3f Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429'] model name: Tersoff_LAMMPS_Tersoff_1988_C__MO_579868029681_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.04670751] [0.33333333 0.66666667 0.07788125] [0.33333333 0.66666667 0.17123739] [0.33333333 0.66666667 0.79740429]] spacegroup = 194 cell = [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]] ========================================= Step Time Energy fmax BFGS: 0 17:51:14 -117.905301 0.398505 BFGS: 1 17:51:14 -117.914511 0.229785 BFGS: 2 17:51:14 -117.919114 0.213704 BFGS: 3 17:51:14 -117.920850 0.197117 BFGS: 4 17:51:14 -117.922596 0.167997 BFGS: 5 17:51:14 -117.923825 0.139030 BFGS: 6 17:51:14 -117.926176 0.111549 BFGS: 7 17:51:14 -117.927702 0.076790 BFGS: 8 17:51:14 -117.928188 0.019012 BFGS: 9 17:51:15 -117.928226 0.002210 BFGS: 10 17:51:15 -117.928227 0.000457 BFGS: 11 17:51:15 -117.928227 0.000375 BFGS: 12 17:51:15 -117.928227 0.000354 BFGS: 13 17:51:15 -117.928227 0.000285 BFGS: 14 17:51:15 -117.928227 0.000399 BFGS: 15 17:51:15 -117.928227 0.000299 BFGS: 16 17:51:15 -117.928227 0.000090 BFGS: 17 17:51:15 -117.928227 0.000009 BFGS: 18 17:51:15 -117.928227 0.000000 BFGS: 19 17:51:15 -117.928227 0.000000 BFGS: 20 17:51:16 -117.928227 0.000000 Minimization converged after 20 steps. Maximum force component: 1.0075360129535582e-09 eV/Angstrom Maximum stress component: 1.5414513355971117e-11 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 = [[0.00000000e+00 2.10512403e-35 4.68750000e-02] [3.03710941e-35 0.00000000e+00 5.46875000e-01] [8.59730338e-36 0.00000000e+00 9.53125000e-01] [0.00000000e+00 0.00000000e+00 4.53125000e-01] [3.33333333e-01 6.66666667e-01 7.81250000e-02] [6.66666667e-01 3.33333333e-01 5.78125000e-01] [6.66666667e-01 3.33333333e-01 9.21875000e-01] [3.33333333e-01 6.66666667e-01 4.21875000e-01] [3.33333333e-01 6.66666667e-01 1.71875000e-01] [6.66666667e-01 3.33333333e-01 6.71875000e-01] [6.66666667e-01 3.33333333e-01 8.28125000e-01] [3.33333333e-01 6.66666667e-01 3.28125000e-01] [3.33333333e-01 6.66666667e-01 7.96875000e-01] [6.66666667e-01 3.33333333e-01 2.96875000e-01] [6.66666667e-01 3.33333333e-01 2.03125000e-01] [3.33333333e-01 6.66666667e-01 7.03125000e-01]] cellpar = Cell([[2.5212787152275973, 4.871147745500583e-20, 1.1434849373033973e-35], [-1.2606393576137986, 2.1834914174080904, 2.325633803047885e-35], [7.668777819888547e-35, 2.1711147603295547e-34, 16.468923604378254]]) forces = [[-3.93644021e-31 -4.66502567e-31 1.00753601e-09] [ 3.31489702e-31 1.32824550e-44 1.00753601e-09] [ 1.65744851e-31 -2.87078503e-31 -1.00753601e-09] [-3.31489702e-31 1.14831401e-30 -1.00753601e-09] [-3.75515678e-31 -6.72840241e-32 -6.04904501e-10] [ 4.97234552e-31 -5.74157005e-31 -6.04904501e-10] [ 8.28724254e-32 -5.74157005e-31 6.04904501e-10] [-3.31489702e-31 5.74157005e-31 6.04904501e-10] [-3.31489702e-31 4.30617754e-31 5.05101322e-10] [ 1.07734153e-30 -4.30617754e-31 5.05101322e-10] [ 2.48617276e-31 -4.30617754e-31 -5.05101322e-10] [-4.76516446e-31 -1.79424064e-31 -5.05101322e-10] [ 4.14362127e-31 -1.43539251e-31 4.81913426e-10] [-3.10771595e-31 1.07654439e-31 4.81913426e-10] [-3.31489702e-31 4.30617754e-31 -4.81913426e-10] [ 2.48617276e-31 -1.43539251e-31 -4.81913426e-10]] stress = [ 1.14998789e-11 1.14998789e-11 -1.54145134e-11 7.31244268e-33 1.26655222e-32 -2.07814586e-27] energy per atom = -7.370514209744394 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0