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_HuangDongLiu_2018_Si__MO_050147023220_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 -16.404931 2.2631 BFGS: 1 17:13:54 -16.565808 1.7764 BFGS: 2 17:13:54 -16.744405 1.1032 BFGS: 3 17:13:54 -16.845919 0.5175 BFGS: 4 17:13:54 -16.878783 0.0640 BFGS: 5 17:13:54 -16.879321 0.0185 BFGS: 6 17:13:54 -16.879328 0.0133 BFGS: 7 17:13:54 -16.879333 0.0084 BFGS: 8 17:13:54 -16.879340 0.0046 BFGS: 9 17:13:54 -16.879343 0.0016 BFGS: 10 17:13:54 -16.879343 0.0004 BFGS: 11 17:13:54 -16.879343 0.0000 BFGS: 12 17:13:54 -16.879343 0.0000 BFGS: 13 17:13:54 -16.879343 0.0000 BFGS: 14 17:13:54 -16.879343 0.0000 Minimization converged after 14 steps. Maximum force component: 9.697282063439549e-34 eV/Angstrom Maximum stress component: 3.7011971808150635e-11 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] [1.83464588e-34 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01]] cellpar = Cell([[5.03511671943233, -7.83463037641391e-36, 1.8288914936333268e-40], [1.0366185795714684e-36, 5.035116719432328, -5.512993507734534e-20], [-1.5133032000801919e-37, -2.9901163729771e-20, 2.7330091546857522]]) forces = [[ 7.06775787e-71 4.84864103e-34 5.26358417e-34] [ 9.69728206e-34 -1.50889492e-69 3.52231689e-74] [ 9.98227382e-71 4.84864103e-34 -5.30881964e-54] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-2.04568106e-11 -2.04568106e-11 -3.70119718e-11 -1.22075751e-28 -5.28924649e-49 2.47846785e-64] energy per atom = -4.219835761901152 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0