element(s): ['Cr', 'Fe'] AFLOW prototype label: AB3_cF16_225_a_bc Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0773'] model name: MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Fe', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0.25 0.25]] spacegroup = 225 cell = [[6.0773, 0, 0], [0, 6.0773, 0], [0, 0, 6.0773]] ========================================= Step Time Energy fmax BFGS: 0 13:55:55 -63.969165 1.7200 BFGS: 1 13:55:55 -64.094820 1.6890 BFGS: 2 13:55:55 -64.343308 1.6236 BFGS: 3 13:55:55 -64.581750 1.5551 BFGS: 4 13:55:55 -64.809664 1.4832 BFGS: 5 13:55:55 -65.026551 1.4080 BFGS: 6 13:55:55 -65.231895 1.3293 BFGS: 7 13:55:55 -65.425163 1.2470 BFGS: 8 13:55:55 -65.605806 1.1609 BFGS: 9 13:55:55 -65.773253 1.0710 BFGS: 10 13:55:55 -65.926920 0.9772 BFGS: 11 13:55:55 -66.066199 0.8792 BFGS: 12 13:55:55 -66.190464 0.7770 BFGS: 13 13:55:55 -66.299069 0.6704 BFGS: 14 13:55:55 -66.391348 0.5592 BFGS: 15 13:55:55 -66.466610 0.4435 BFGS: 16 13:55:55 -66.524146 0.3229 BFGS: 17 13:55:55 -66.563222 0.1973 BFGS: 18 13:55:55 -66.583080 0.0666 BFGS: 19 13:55:55 -66.585556 0.0021 BFGS: 20 13:55:55 -66.585559 0.0000 BFGS: 21 13:55:55 -66.585559 0.0000 Minimization converged after 21 steps. Maximum force component: 2.6688569044999963e-30 eV/Angstrom Maximum stress component: 5.468391473010462e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.39445723e-36 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.55501151e-35] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.38584824e-49 0.00000000e+00] [2.38584824e-49 5.00000000e-01 5.03667434e-35] [5.96462061e-50 2.93806003e-35 5.00000000e-01] [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]] cellpar = Cell([[5.735719089865197, 2.105343195714165e-32, -5.2368778777217626e-33], [1.9764713450741268e-32, 5.735719089865197, -2.3809538234945493e-19], [5.191263978598477e-33, -2.3809538234945696e-19, 5.735719089865197]]) forces = [[ 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] [ 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] [ 9.42642615e-31 -2.59226719e-31 2.41846746e-30] [-2.45970807e-31 4.71321308e-32 2.10916285e-30] [ 6.30392249e-31 -2.35660654e-31 -2.46265383e-30] [-3.53490981e-31 8.26621861e-50 -1.99133252e-30] [ 2.59226719e-31 1.88528523e-31 -2.21521015e-30] [-8.71944419e-31 1.10760507e-30 -1.34326573e-30] [-7.89463190e-31 9.36751099e-31 2.66885690e-30] [-2.09148830e-31 2.82792785e-31 1.91179705e-30]] stress = [ 5.46839147e-10 5.46839147e-10 5.46839147e-10 -1.09736134e-28 1.56110988e-35 -4.39333256e-54] energy per atom = -4.161597417751693 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0