element(s): ['Fe', 'Nb'] 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: ['6.4154'] model name: MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Nb', 'Nb'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0.25 0.25]] spacegroup = 225 cell = [[6.4154, 0, 0], [0, 6.4154, 0], [0, 0, 6.4154]] ========================================= Step Time Energy fmax BFGS: 0 13:18:54 -78.378688 2.758404 BFGS: 1 13:18:54 -78.703089 2.729631 BFGS: 2 13:18:54 -79.109698 2.691508 BFGS: 3 13:18:55 -79.510441 2.651378 BFGS: 4 13:18:55 -79.905001 2.609057 BFGS: 5 13:18:55 -80.293044 2.564458 BFGS: 6 13:18:55 -80.674221 2.517505 BFGS: 7 13:18:55 -81.048174 2.468123 BFGS: 8 13:18:56 -81.414532 2.416231 BFGS: 9 13:18:56 -81.772914 2.361748 BFGS: 10 13:18:56 -82.122923 2.304590 BFGS: 11 13:18:56 -82.464153 2.244671 BFGS: 12 13:18:56 -82.796182 2.181903 BFGS: 13 13:18:57 -83.118576 2.116194 BFGS: 14 13:18:57 -83.430888 2.047451 BFGS: 15 13:18:57 -83.732655 1.975577 BFGS: 16 13:18:57 -84.023400 1.900474 BFGS: 17 13:18:57 -84.302631 1.822040 BFGS: 18 13:18:57 -84.569840 1.740170 BFGS: 19 13:18:57 -84.824504 1.654757 BFGS: 20 13:18:57 -85.066084 1.565691 BFGS: 21 13:18:58 -85.294023 1.472857 BFGS: 22 13:18:58 -85.507747 1.376141 BFGS: 23 13:18:58 -85.706665 1.275421 BFGS: 24 13:18:58 -85.890167 1.170575 BFGS: 25 13:18:58 -86.057625 1.061476 BFGS: 26 13:18:58 -86.208391 0.947994 BFGS: 27 13:18:58 -86.341797 0.829996 BFGS: 28 13:18:58 -86.457157 0.707345 BFGS: 29 13:18:58 -86.553761 0.579899 BFGS: 30 13:18:58 -86.630880 0.447515 BFGS: 31 13:18:58 -86.687761 0.310042 BFGS: 32 13:18:58 -86.723631 0.167330 BFGS: 33 13:18:58 -86.737690 0.019220 BFGS: 34 13:18:58 -86.737873 0.000404 BFGS: 35 13:18:59 -86.737874 0.000001 BFGS: 36 13:18:59 -86.737874 0.000000 Minimization converged after 36 steps. Maximum force component: 2.0218515113867e-30 eV/Angstrom Maximum stress component: 3.4955197554619724e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [4.75528716e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.57819718e-68 0.00000000e+00] [0.00000000e+00 5.00000000e-01 3.34623585e-35] [2.97205447e-50 0.00000000e+00 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([[5.75551165076593, -2.6360085722551326e-32, -2.6382277270653257e-33], [-2.6368497074621556e-32, 5.75551165076593, 3.4646665702825766e-18], [2.119145664529988e-33, 3.4646665702825743e-18, 5.75551165076593]]) 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] [-4.25652950e-31 1.90361458e-30 -1.02274945e-30] [ 3.66534485e-31 -1.94499751e-30 2.89680480e-31] [-3.54710791e-31 1.60802225e-30 2.60121247e-31] [ 6.50303118e-31 -1.64940518e-30 2.02185151e-30] [ 4.02005564e-31 1.89179089e-30 1.53708010e-31] [ 9.93190216e-31 -1.77946580e-30 1.60802225e-30] [ 5.67537266e-31 -1.66122887e-30 1.12325084e-31] [ 3.42887098e-31 1.85631981e-30 -1.45431425e-30]] stress = [ 3.49551976e-12 3.49551976e-12 3.49551976e-12 -1.45698068e-31 -1.16279353e-35 -3.66321453e-53] energy per atom = -5.42111709807025 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0