element(s): ['Fe', 'Nb'] AFLOW prototype label: A2B_hP12_194_ah_f Parameter names: ['a', 'c/a', 'z2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0404', '1.6194548', '0.5576487', '0.16810331'] model name: MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Nb'] representative atom coordinates = [[0. 0. 0. ] [0.16810331 0.33620662 0.25 ] [0.33333333 0.66666667 0.5576487 ]] spacegroup = 194 cell = [[5.0404, 0, 0], [-2.5202, 4.3651144452351, 0], [0, 0, 8.1627]] ========================================= Step Time Energy fmax BFGS: 0 16:09:45 -66.734563 3.318650 BFGS: 1 16:09:45 -67.476263 3.028668 BFGS: 2 16:09:45 -67.862508 2.797421 BFGS: 3 16:09:45 -68.205675 2.561218 BFGS: 4 16:09:45 -68.525261 2.324885 BFGS: 5 16:09:45 -68.820706 2.091726 BFGS: 6 16:09:45 -69.089751 1.863749 BFGS: 7 16:09:45 -69.330909 1.642087 BFGS: 8 16:09:45 -69.543598 1.427325 BFGS: 9 16:09:45 -69.727878 1.219719 BFGS: 10 16:09:45 -69.884198 1.019339 BFGS: 11 16:09:45 -70.013224 0.826150 BFGS: 12 16:09:45 -70.115739 0.640061 BFGS: 13 16:09:45 -70.192585 0.460957 BFGS: 14 16:09:45 -70.244620 0.288723 BFGS: 15 16:09:45 -70.272707 0.123269 BFGS: 16 16:09:45 -70.278578 0.027561 BFGS: 17 16:09:45 -70.278615 0.028742 BFGS: 18 16:09:45 -70.278660 0.026620 BFGS: 19 16:09:45 -70.278698 0.022221 BFGS: 20 16:09:45 -70.278753 0.026725 BFGS: 21 16:09:45 -70.278842 0.033366 BFGS: 22 16:09:45 -70.278961 0.030112 BFGS: 23 16:09:45 -70.279049 0.015266 BFGS: 24 16:09:45 -70.279075 0.002848 BFGS: 25 16:09:45 -70.279078 0.002625 BFGS: 26 16:09:45 -70.279079 0.002533 BFGS: 27 16:09:45 -70.279080 0.002604 BFGS: 28 16:09:45 -70.279084 0.004010 BFGS: 29 16:09:45 -70.279092 0.005765 BFGS: 30 16:09:46 -70.279105 0.006837 BFGS: 31 16:09:46 -70.279121 0.005460 BFGS: 32 16:09:46 -70.279129 0.002197 BFGS: 33 16:09:46 -70.279131 0.000256 BFGS: 34 16:09:46 -70.279131 0.000009 BFGS: 35 16:09:46 -70.279131 0.000003 BFGS: 36 16:09:46 -70.279131 0.000001 BFGS: 37 16:09:46 -70.279131 0.000000 BFGS: 38 16:09:46 -70.279131 0.000000 Minimization converged after 38 steps. Maximum force component: 2.2079399275476204e-09 eV/Angstrom Maximum stress component: 1.896769701471595e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Nb', 'Nb', 'Nb', 'Nb'] basis = [[0. 0. 0. ] [0. 0. 0.5 ] [0.17159499 0.34318999 0.25 ] [0.65681001 0.82840501 0.25 ] [0.17159499 0.82840501 0.25 ] [0.82840501 0.65681001 0.75 ] [0.34318999 0.17159499 0.75 ] [0.82840501 0.17159499 0.75 ] [0.33333333 0.66666667 0.56051663] [0.66666667 0.33333333 0.06051663] [0.66666667 0.33333333 0.43948337] [0.33333333 0.66666667 0.93948337]] cellpar = Cell([[5.374759497661156, 2.7732584980838075e-17, 5.1721601872094255e-37], [-2.687379748830578, 4.654678264206249, -3.4892609374901935e-37], [7.659241838952994e-37, 2.9071141186035505e-37, 8.600649573784237]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.95090982e-27 2.20793993e-09 -1.32513988e-32] [-1.91213207e-09 -1.10396996e-09 -5.30055954e-32] [ 1.91213207e-09 -1.10396996e-09 -1.43556821e-32] [-9.95090982e-27 -2.20793993e-09 4.28422532e-47] [ 1.91213207e-09 1.10396996e-09 1.62584378e-46] [-1.91213207e-09 1.10396996e-09 -2.05426631e-46] [ 1.65622564e-32 -9.56222320e-33 9.26009113e-11] [-4.96867693e-32 2.86866696e-32 9.26009113e-11] [-2.89839487e-32 3.10772254e-32 -9.26009113e-11] [-8.24650241e-48 -3.13001262e-48 -9.26009113e-11]] stress = [ 5.39146871e-11 5.39146871e-11 1.89676970e-10 2.82235070e-34 -2.22202492e-34 1.03246711e-27] energy per atom = -5.856594237702726 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0