element(s): ['Ge'] 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: ['5.1602', '0.55650944'] model name: MEAM_LAMMPS_KimShinLee_2008_Ge__MO_657096500078_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge'] representative atom coordinates = [[0 0 0]] spacegroup = 141 cell = [[5.1602, 0, 0], [0, 5.1602, 0], [0, 0, 2.8717]] ========================================= Step Time Energy fmax BFGS: 0 17:12:02 -13.805720 2.2264 BFGS: 1 17:12:02 -13.877208 1.9880 BFGS: 2 17:12:02 -13.972982 1.5897 BFGS: 3 17:12:02 -14.047347 1.1506 BFGS: 4 17:12:02 -14.098355 0.6572 BFGS: 5 17:12:02 -14.123401 0.2149 BFGS: 6 17:12:02 -14.126341 0.1785 BFGS: 7 17:12:02 -14.127640 0.1408 BFGS: 8 17:12:02 -14.130070 0.0549 BFGS: 9 17:12:02 -14.130191 0.0117 BFGS: 10 17:12:02 -14.130196 0.0006 BFGS: 11 17:12:02 -14.130196 0.0001 BFGS: 12 17:12:02 -14.130196 0.0000 BFGS: 13 17:12:02 -14.130196 0.0000 BFGS: 14 17:12:02 -14.130196 0.0000 Minimization converged after 14 steps. Maximum force component: 1.9598170579631074e-31 eV/Angstrom Maximum stress component: 1.2960880651094374e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge'] basis = [[1.10825280e-33 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.88575342e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01]] cellpar = Cell([[5.258889898379747, -9.258312196830231e-37, 2.4860233342048187e-39], [-6.833786907706523e-37, 5.258889898379747, 5.823631876398206e-20], [-4.823580379544068e-38, 4.072643551230288e-20, 2.694577645628436]]) forces = [[-3.24104113e-32 -1.95981706e-31 -3.32132338e-32] [-4.86156169e-32 9.31799325e-32 1.03186345e-51] [-9.72312339e-32 1.56987930e-32 4.15165422e-32] [ 6.48208226e-32 -4.05130141e-32 1.66066169e-32]] stress = [-9.38884847e-12 -9.38884847e-12 1.29608807e-11 -8.67922534e-30 -2.28982888e-49 1.13711047e-65] energy per atom = -3.5325491019576223 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0