element(s): ['Mg', 'Sn'] AFLOW prototype label: A2B_cF24_227_c_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.3694'] model name: MEAM_LAMMPS_KimJeonLee_2015_MgSn__MO_935641703527_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Sn'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[8.3694, 0, 0], [0, 8.3694, 0], [0, 0, 8.3694]] ========================================= Step Time Energy fmax BFGS: 0 16:17:21 -50.183958 0.366943 BFGS: 1 16:17:21 -50.189690 0.362098 BFGS: 2 16:17:21 -50.240501 0.315161 BFGS: 3 16:17:21 -50.284173 0.266918 BFGS: 4 16:17:21 -50.320510 0.217354 BFGS: 5 16:17:21 -50.349312 0.166442 BFGS: 6 16:17:21 -50.370374 0.114156 BFGS: 7 16:17:21 -50.383489 0.060468 BFGS: 8 16:17:21 -50.388443 0.005349 BFGS: 9 16:17:21 -50.388481 0.000077 BFGS: 10 16:17:21 -50.388481 0.000000 BFGS: 11 16:17:21 -50.388481 0.000000 Minimization converged after 11 steps. Maximum force component: 2.370976938056688e-31 eV/Angstrom Maximum stress component: 7.378145715369058e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.65305285e-17 5.48795545e-34] [0.00000000e+00 2.65305285e-17 5.00000000e-01] [0.00000000e+00 5.00000000e-01 1.26154911e-33] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01]] cellpar = Cell([[8.243850071739017, -1.0911197328020781e-33, 1.6854283068460495e-32], [-2.6636298241537892e-33, 8.243850071739017, 4.6148346019045106e-18], [-1.7263421073277848e-32, 4.614834601904509e-18, 8.243850071739017]]) forces = [[-8.46777478e-33 4.65727613e-32 2.54033243e-32] [-3.81049865e-32 -6.77421982e-32 -2.11694369e-32] [ 1.69355496e-32 -4.23388739e-32 1.14314960e-31] [-8.83325918e-65 1.27016622e-32 4.02219302e-32] [ 5.08066487e-32 5.50405361e-32 -7.19760856e-32] [-1.69355496e-32 -2.54033243e-32 -4.23388739e-32] [-3.38710991e-32 4.23388739e-32 8.04438604e-32] [-1.27016622e-32 1.69355496e-32 2.54033243e-32] [-7.19760856e-32 2.37097694e-31 -6.77421982e-32] [ 2.54033243e-32 -1.69355496e-32 -3.81049865e-32] [ 4.23388739e-33 -9.31455226e-32 -5.08066487e-32] [-2.11694369e-32 -5.92744235e-32 1.56653833e-31] [ 1.69355496e-32 2.11694369e-32 4.23388739e-32] [ 5.50405361e-32 8.46777478e-33 2.96372117e-32] [-5.08066487e-32 -7.62099730e-32 -4.23388739e-33] [ 8.46777478e-33 2.54033243e-32 1.69355496e-32] [ 5.60990079e-32 1.16431903e-31 -5.08066487e-32] [ 5.92744235e-32 -1.27016622e-32 -2.64617962e-32] [-1.27016622e-32 -4.23388739e-32 -7.19760856e-32] [ 6.35083108e-32 -1.36542868e-31 3.17541554e-33] [-2.11694369e-32 -1.69355496e-32 -1.01613297e-31] [ 1.37601340e-31 8.04438604e-32 2.11694369e-32] [-3.38710991e-32 1.60887721e-31 -1.10081072e-31] [ 1.05847185e-31 -8.99701070e-32 -4.23388739e-33]] stress = [ 7.37814572e-14 7.37814572e-14 7.37814572e-14 -1.57506083e-30 5.66774512e-35 -1.12168449e-52] energy per atom = -2.0995200588199885 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0