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 20:57:40 -13.846088 0.557782 BFGS: 1 20:57:40 -13.856017 0.544682 BFGS: 2 20:57:40 -13.911026 0.465592 BFGS: 3 20:57:41 -13.955066 0.391245 BFGS: 4 20:57:41 -13.989635 0.321233 BFGS: 5 20:57:41 -14.015994 0.255204 BFGS: 6 20:57:41 -14.035237 0.192856 BFGS: 7 20:57:41 -14.048357 0.153783 BFGS: 8 20:57:41 -14.056368 0.156186 BFGS: 9 20:57:41 -14.060340 0.142676 BFGS: 10 20:57:42 -14.062811 0.119055 BFGS: 11 20:57:42 -14.066602 0.061634 BFGS: 12 20:57:42 -14.068191 0.045952 BFGS: 13 20:57:42 -14.068667 0.053073 BFGS: 14 20:57:42 -14.068961 0.052336 BFGS: 15 20:57:42 -14.069656 0.047541 BFGS: 16 20:57:42 -14.070982 0.040636 BFGS: 17 20:57:42 -14.073068 0.067744 BFGS: 18 20:57:42 -14.074973 0.074989 BFGS: 19 20:57:43 -14.075934 0.059690 BFGS: 20 20:57:43 -14.076148 0.060205 BFGS: 21 20:57:43 -14.076366 0.065047 BFGS: 22 20:57:43 -14.077105 0.075572 BFGS: 23 20:57:43 -14.078966 0.093402 BFGS: 24 20:57:43 -14.081731 0.110114 BFGS: 25 20:57:43 -14.084961 0.122065 BFGS: 26 20:57:43 -14.088532 0.127784 BFGS: 27 20:57:44 -14.092370 0.125570 BFGS: 28 20:57:44 -14.096453 0.112810 BFGS: 29 20:57:44 -14.100217 0.087732 BFGS: 30 20:57:44 -14.103005 0.054325 BFGS: 31 20:57:44 -14.104913 0.045870 BFGS: 32 20:57:44 -14.105419 0.037564 BFGS: 33 20:57:44 -14.105577 0.030177 BFGS: 34 20:57:45 -14.105600 0.029458 BFGS: 35 20:57:45 -14.105686 0.026172 BFGS: 36 20:57:45 -14.105865 0.021640 BFGS: 37 20:57:45 -14.106233 0.013154 BFGS: 38 20:57:45 -14.106628 0.010953 BFGS: 39 20:57:45 -14.106836 0.004649 BFGS: 40 20:57:45 -14.106871 0.001005 BFGS: 41 20:57:45 -14.106873 0.000125 BFGS: 42 20:57:46 -14.106873 0.000007 BFGS: 43 20:57:46 -14.106873 0.000001 BFGS: 44 20:57:46 -14.106873 0.000000 BFGS: 45 20:57:46 -14.106873 0.000000 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