element(s): ['Si'] AFLOW prototype label: A_tI4_141_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8146', '0.54949529'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 141 cell = [[4.8146, 0, 0], [0, 4.8146, 0], [0, 0, 2.6456]] ========================================= Step Time Energy fmax BFGS: 0 17:13:54 -17.354554 1.5687 BFGS: 1 17:13:54 -17.422633 1.1962 BFGS: 2 17:13:54 -17.511030 0.4766 BFGS: 3 17:13:54 -17.527739 0.2679 BFGS: 4 17:13:54 -17.529708 0.2711 BFGS: 5 17:13:54 -17.532165 0.1792 BFGS: 6 17:13:54 -17.533098 0.0727 BFGS: 7 17:13:54 -17.533333 0.0122 BFGS: 8 17:13:54 -17.533350 0.0014 BFGS: 9 17:13:54 -17.533350 0.0002 BFGS: 10 17:13:54 -17.533350 0.0000 BFGS: 11 17:13:54 -17.533350 0.0000 BFGS: 12 17:13:54 -17.533350 0.0000 Minimization converged after 12 steps. Maximum force component: 8.120549985306755e-33 eV/Angstrom Maximum stress component: 1.781892307867568e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 3.84370145e-33 7.50000000e-01]] cellpar = Cell([[4.9605066092098005, -6.015629681918189e-37, -8.589945228184804e-37], [-1.3430514330496456e-36, 4.9605066092098005, 4.109507847279636e-18], [-6.943743111573121e-53, 2.1875012269096926e-18, 2.6360638073296525]]) forces = [[-2.09859997e-69 7.75109482e-33 2.03074969e-33] [-9.55358822e-34 -8.12054999e-33 3.17304639e-33] [ 2.01894189e-33 -9.55358822e-34 -6.09224907e-33] [ 3.82143529e-33 -1.43303823e-33 -5.33071793e-33]] stress = [-1.78189231e-10 -1.78189231e-10 -4.16768155e-11 1.78836655e-26 -1.47285005e-35 -5.13617084e-53] energy per atom = -4.383337526270423 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0