element(s): ['N'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2753', '1.6578954', '0.32853587'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.33333333 0.66666667 0.32853587]] spacegroup = 194 cell = [[4.2753, 0, 0], [-2.13765, 3.7025184087996, 0], [0, 0, 7.088]] ========================================= Step Time Energy fmax BFGS: 0 15:36:01 -3.849671 3.941289 BFGS: 1 15:36:01 -4.780070 4.735604 BFGS: 2 15:36:01 -5.877085 5.611299 BFGS: 3 15:36:01 -7.151932 6.545479 BFGS: 4 15:36:01 -8.609632 7.497103 BFGS: 5 15:36:01 -10.244831 8.398466 BFGS: 6 15:36:01 -12.035532 9.143006 BFGS: 7 15:36:01 -13.933883 9.567988 BFGS: 8 15:36:01 -15.852724 9.430109 BFGS: 9 15:36:01 -17.648348 8.364247 BFGS: 10 15:36:01 -19.090913 5.807642 BFGS: 11 15:36:01 -19.807916 0.896271 BFGS: 12 15:36:01 -19.818247 0.346749 BFGS: 13 15:36:01 -19.819999 0.006336 Minimization stalled after 14 steps. Maximum force component: 0.006509753142097449 eV/Angstrom Maximum stress component: 1.337799405238957e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N'] basis = [[0.33333333 0.66666667 0.24999992] [0.66666666 0.33333334 0.74999992] [0.66666666 0.33333334 0.75000008] [0.33333333 0.66666667 0.25000008]] cellpar = Cell([[4.275299999999978, -3.479158812189341e-30, -1.1678186578478897e-36], [-2.137649999999989, 3.702518408799594, 9.037241907893937e-36], [9.835191351818888e-36, 4.92092898371245e-35, 6.898356007998311]]) forces = [[-2.81051428e-31 -4.64371988e-38 -6.50975314e-03] [-7.02628640e-32 6.08494125e-31 -6.50975314e-03] [ 7.02628640e-32 -6.08494125e-31 6.50975314e-03] [ 2.81051428e-31 4.64371988e-38 6.50975314e-03]] stress = [ 1.73381298e-31 1.73381298e-31 -1.33779941e-10 -9.81830508e-39 -8.24934020e-46 -4.15359525e-47] energy per atom = -4.954999856136887 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0