element(s): ['H', 'V'] AFLOW prototype label: A2B_cF12_225_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2363'] model name: MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'V'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[4.2363, 0, 0], [0, 4.2363, 0], [0, 0, 4.2363]] ========================================= Step Time Energy fmax BFGS: 0 15:05:27 -41.921305 1.652670 BFGS: 1 15:05:27 -42.035832 1.581408 BFGS: 2 15:05:27 -42.261936 1.434143 BFGS: 3 15:05:27 -42.466317 1.291732 BFGS: 4 15:05:27 -42.649692 1.154044 BFGS: 5 15:05:27 -42.812760 1.020952 BFGS: 6 15:05:27 -42.956201 0.892333 BFGS: 7 15:05:27 -43.080678 0.768066 BFGS: 8 15:05:27 -43.186833 0.648034 BFGS: 9 15:05:27 -43.275294 0.532121 BFGS: 10 15:05:27 -43.346670 0.420217 BFGS: 11 15:05:27 -43.401554 0.312211 BFGS: 12 15:05:27 -43.440523 0.207997 BFGS: 13 15:05:27 -43.464137 0.107472 BFGS: 14 15:05:27 -43.472944 0.010535 BFGS: 15 15:05:27 -43.473031 0.000212 BFGS: 16 15:05:28 -43.473031 0.000000 BFGS: 17 15:05:28 -43.473031 0.000000 Minimization converged after 17 steps. Maximum force component: 4.418583883290191e-31 eV/Angstrom Maximum stress component: 2.4947164409235043e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'V', 'V', 'V', 'V'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [5.24147499e-17 1.04829500e-16 1.04829500e-16] [5.24147499e-17 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.04829500e-16 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.04829500e-16]] cellpar = Cell([[4.47605886431026, -1.879967877102538e-32, 3.34707993050798e-33], [-8.352121856954284e-34, 4.47605886431026, -2.1942711617943365e-18], [-3.343853360161436e-33, -2.19427116179432e-18, 4.47605886431026]]) forces = [[ 3.21834830e-32 -4.16086459e-31 1.78158567e-32] [ 1.14941011e-33 4.41858388e-31 2.12640870e-32] [ 4.02293537e-33 -4.22982919e-31 5.28728649e-32] [ 3.44823032e-32 4.37350546e-31 8.96539883e-32] [ 1.37929213e-32 -3.40225392e-31 3.39075981e-32] [-4.74131669e-32 3.90943113e-31 3.62064184e-32] [-2.98846628e-32 3.95397077e-31 -1.43676263e-31] [-5.74705053e-34 -3.37926571e-31 -1.98847948e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-2.49471644e-12 -2.49471644e-12 -2.49471644e-12 5.84753618e-32 -7.11345563e-34 3.72954272e-52] energy per atom = -3.622752602477597 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0