element(s): ['Si'] 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: ['3.8496', '1.6527431', '0.56294015'] model name: MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.33333333 0.66666667 0.56294015]] spacegroup = 194 cell = [[3.8496, 0, 0], [-1.9248, 3.3338513944086, 0], [0, 0, 6.3624]] ========================================= Step Time Energy fmax BFGS: 0 15:32:26 -18.447653 0.4867 BFGS: 1 15:32:26 -18.451671 0.4226 BFGS: 2 15:32:26 -18.462887 0.0863 BFGS: 3 15:32:26 -18.463248 0.0581 BFGS: 4 15:32:26 -18.463704 0.0462 BFGS: 5 15:32:26 -18.463794 0.0441 BFGS: 6 15:32:26 -18.464109 0.0253 BFGS: 7 15:32:26 -18.464161 0.0106 BFGS: 8 15:32:26 -18.464170 0.0005 BFGS: 9 15:32:26 -18.464170 0.0000 BFGS: 10 15:32:26 -18.464170 0.0000 BFGS: 11 15:32:26 -18.464170 0.0000 BFGS: 12 15:32:26 -18.464170 0.0000 Minimization converged after 12 steps. Maximum force component: 8.955993142350045e-11 eV/Angstrom Maximum stress component: 2.008489035287097e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.33333333 0.66666667 0.56237142] [0.66666666 0.33333334 0.06237142] [0.66666666 0.33333334 0.43762858] [0.33333333 0.66666667 0.93762858]] cellpar = Cell([[3.8409464026585494, -1.285208090014363e-18, -4.5297274883460473e-38], [-1.9204732013292747, 3.326357159276757, -3.729813646870614e-37], [2.199941319843527e-37, 2.810155961784313e-36, 6.265248932699279]]) forces = [[-1.22303576e-31 -6.83341958e-33 -8.95599314e-11] [-3.14475284e-48 -4.01703712e-47 -8.95599314e-11] [-1.30194129e-31 6.83341958e-33 8.95599314e-11] [ 3.14475284e-48 4.01703712e-47 8.95599314e-11]] stress = [ 6.29921566e-12 6.29921566e-12 -2.00848904e-11 1.97147827e-34 -6.67119238e-48 -2.12625658e-27] energy per atom = -4.6160425922161 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0