element(s): ['Mg', 'Zn'] AFLOW prototype label: AB2_oC12_63_c_ac Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.9129', '1.5940483', '1.0959311', '0.63662035', '0.29208245'] model name: MEAM_LAMMPS_JangSeolLee_2019_CaZnMg__MO_708495328010_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Zn', 'Zn'] representative atom coordinates = [[0. 0.63662035 0.25 ] [0. 0. 0. ] [0. 0.29208245 0.25 ]] spacegroup = 63 cell = [[4.9129, 0, 0], [0, 7.8314, 0], [0, 0, 5.3842]] ========================================= Step Time Energy fmax BFGS: 0 13:33:05 -13.846088 0.5578 BFGS: 1 13:33:05 -13.856017 0.5447 BFGS: 2 13:33:05 -13.911026 0.4656 BFGS: 3 13:33:05 -13.955066 0.3912 BFGS: 4 13:33:05 -13.989635 0.3212 BFGS: 5 13:33:05 -14.015994 0.2552 BFGS: 6 13:33:05 -14.035237 0.1929 BFGS: 7 13:33:05 -14.048357 0.1538 BFGS: 8 13:33:05 -14.056368 0.1562 BFGS: 9 13:33:05 -14.060340 0.1427 BFGS: 10 13:33:05 -14.062811 0.1191 BFGS: 11 13:33:05 -14.066602 0.0616 BFGS: 12 13:33:05 -14.068191 0.0460 BFGS: 13 13:33:05 -14.068667 0.0531 BFGS: 14 13:33:05 -14.068961 0.0523 BFGS: 15 13:33:05 -14.069656 0.0475 BFGS: 16 13:33:05 -14.070982 0.0406 BFGS: 17 13:33:05 -14.073068 0.0677 BFGS: 18 13:33:05 -14.074973 0.0750 BFGS: 19 13:33:05 -14.075934 0.0597 BFGS: 20 13:33:05 -14.076148 0.0602 BFGS: 21 13:33:05 -14.076366 0.0650 BFGS: 22 13:33:05 -14.077105 0.0756 BFGS: 23 13:33:05 -14.078966 0.0934 BFGS: 24 13:33:05 -14.081731 0.1101 BFGS: 25 13:33:05 -14.084961 0.1221 BFGS: 26 13:33:05 -14.088532 0.1278 BFGS: 27 13:33:05 -14.092370 0.1256 BFGS: 28 13:33:05 -14.096453 0.1128 BFGS: 29 13:33:05 -14.100217 0.0877 BFGS: 30 13:33:05 -14.103005 0.0543 BFGS: 31 13:33:05 -14.104913 0.0459 BFGS: 32 13:33:06 -14.105419 0.0376 BFGS: 33 13:33:06 -14.105577 0.0302 BFGS: 34 13:33:06 -14.105600 0.0295 BFGS: 35 13:33:06 -14.105686 0.0262 BFGS: 36 13:33:06 -14.105865 0.0216 BFGS: 37 13:33:06 -14.106233 0.0132 BFGS: 38 13:33:06 -14.106628 0.0110 BFGS: 39 13:33:06 -14.106836 0.0046 BFGS: 40 13:33:06 -14.106871 0.0010 BFGS: 41 13:33:06 -14.106873 0.0001 BFGS: 42 13:33:06 -14.106873 0.0000 BFGS: 43 13:33:06 -14.106873 0.0000 BFGS: 44 13:33:06 -14.106873 0.0000 BFGS: 45 13:33:06 -14.106873 0.0000 Minimization converged after 45 steps. Maximum force component: 2.6282852474274203e-09 eV/Angstrom Maximum stress component: 1.5980422616168698e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[2.07823728e-35 6.17740118e-01 2.50000000e-01] [4.97674331e-35 3.82259882e-01 7.50000000e-01] [5.00000000e-01 1.17740118e-01 2.50000000e-01] [5.00000000e-01 8.82259882e-01 7.50000000e-01] [0.00000000e+00 1.13412470e-16 0.00000000e+00] [0.00000000e+00 1.13412470e-16 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.52747740e-37 2.78865991e-01 2.50000000e-01] [0.00000000e+00 7.21134009e-01 7.50000000e-01] [5.00000000e-01 7.78865991e-01 2.50000000e-01] [5.00000000e-01 2.21134009e-01 7.50000000e-01]] cellpar = Cell([[5.020608173037337, -2.7477475656128213e-37, 0.0], [-1.0243181941072197e-36, 8.340829519959655, 0.0], [0.0, 0.0, 5.477016283217594]]) forces = [[-7.73547170e-33 -2.62828525e-09 0.00000000e+00] [ 6.76853773e-33 2.62828525e-09 0.00000000e+00] [-1.93386792e-33 -2.62828525e-09 6.75094379e-32] [-3.86773585e-33 2.62828525e-09 -6.75094379e-32] [ 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] [ 8.70240566e-33 2.35888552e-09 0.00000000e+00] [ 4.83466981e-33 -2.35888552e-09 0.00000000e+00] [ 7.73547170e-33 2.35888552e-09 -6.75094379e-32] [ 4.35120283e-33 -2.35888552e-09 6.75094379e-32]] stress = [-6.96863204e-11 1.59804226e-10 -3.55077669e-11 0.00000000e+00 0.00000000e+00 -3.67929745e-35] energy per atom = -1.1755727274162167 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0