element(s): ['Mg', 'Sn'] 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: ['6.8298'] model name: MEAM_LAMMPS_KimJeonLee_2015_MgSn__MO_935641703527_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Sn'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[6.8298, 0, 0], [0, 6.8298, 0], [0, 0, 6.8298]] ========================================= Step Time Energy fmax BFGS: 0 16:09:20 -27.883431 0.253148 BFGS: 1 16:09:20 -27.886141 0.246472 BFGS: 2 16:09:20 -27.916023 0.151096 BFGS: 3 16:09:20 -27.931231 0.050872 BFGS: 4 16:09:20 -27.933105 0.001869 BFGS: 5 16:09:20 -27.933107 0.000022 BFGS: 6 16:09:20 -27.933107 0.000000 Minimization converged after 6 steps. Maximum force component: 1.887795007204406e-30 eV/Angstrom Maximum stress component: 3.5576089597399615e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Sn', 'Sn', 'Sn', 'Sn'] basis = [[0.25 0.25 0.25] [0.75 0.75 0.25] [0.75 0.25 0.75] [0.25 0.75 0.75] [0.25 0.25 0.75] [0.75 0.75 0.75] [0.25 0.75 0.25] [0.75 0.25 0.25] [0. 1. 1. ] [0. 0.5 0.5 ] [0.5 1. 0.5 ] [0.5 0.5 1. ]] cellpar = Cell([[6.756887926561467, 3.0542880653842143e-33, 2.2017171092063407e-34], [5.003103467172203e-33, 6.756887926561467, -1.2450241587985017e-18], [-2.6236573009492323e-33, -1.2450241587985002e-18, 6.756887926561467]]) forces = [[-2.08212685e-32 1.10352723e-30 4.88432256e-31] [ 3.95604101e-31 -7.51300770e-31 1.42625689e-30] [-4.51127483e-32 1.07576554e-30 -1.79756951e-30] [ 4.02544524e-31 -8.29380527e-31 -1.07576554e-30] [-5.20531712e-31 8.12029470e-31 -1.09658681e-30] [ 7.63446510e-32 -9.03990072e-31 -4.78889175e-31] [ 6.24638054e-32 -8.62347535e-31 1.35511756e-30] [-6.24638054e-31 9.36957081e-31 1.88779501e-30] [ 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 = [3.55760896e-10 3.55760896e-10 3.55760896e-10 5.20174241e-26 2.86850735e-34 2.14544342e-50] energy per atom = -2.3277589380548185 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0