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_002 ==== 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 17:30:04 -66.734563 3.318650 BFGS: 1 17:30:04 -67.476263 3.028668 BFGS: 2 17:30:04 -67.862508 2.797421 BFGS: 3 17:30:04 -68.205675 2.561218 BFGS: 4 17:30:04 -68.525261 2.324885 BFGS: 5 17:30:04 -68.820706 2.091726 BFGS: 6 17:30:04 -69.089751 1.863749 BFGS: 7 17:30:05 -69.330909 1.642087 BFGS: 8 17:30:05 -69.543598 1.427325 BFGS: 9 17:30:05 -69.727878 1.219719 BFGS: 10 17:30:05 -69.884198 1.019339 BFGS: 11 17:30:05 -70.013224 0.826150 BFGS: 12 17:30:06 -70.115739 0.640061 BFGS: 13 17:30:06 -70.192585 0.460957 BFGS: 14 17:30:06 -70.244620 0.288723 BFGS: 15 17:30:06 -70.272707 0.123269 BFGS: 16 17:30:07 -70.278578 0.027561 BFGS: 17 17:30:07 -70.278615 0.028742 BFGS: 18 17:30:07 -70.278660 0.026620 BFGS: 19 17:30:07 -70.278698 0.022221 BFGS: 20 17:30:08 -70.278753 0.026725 BFGS: 21 17:30:08 -70.278842 0.033366 BFGS: 22 17:30:08 -70.278961 0.030112 BFGS: 23 17:30:08 -70.279049 0.015266 BFGS: 24 17:30:09 -70.279075 0.002848 BFGS: 25 17:30:09 -70.279078 0.002625 BFGS: 26 17:30:09 -70.279079 0.002533 BFGS: 27 17:30:09 -70.279080 0.002604 BFGS: 28 17:30:10 -70.279084 0.004010 BFGS: 29 17:30:10 -70.279092 0.005765 BFGS: 30 17:30:10 -70.279105 0.006837 BFGS: 31 17:30:10 -70.279121 0.005460 BFGS: 32 17:30:10 -70.279129 0.002197 BFGS: 33 17:30:10 -70.279131 0.000256 BFGS: 34 17:30:10 -70.279131 0.000009 BFGS: 35 17:30:10 -70.279131 0.000003 BFGS: 36 17:30:10 -70.279131 0.000001 BFGS: 37 17:30:10 -70.279131 0.000000 BFGS: 38 17:30:10 -70.279131 0.000000 Minimization converged after 38 steps. Maximum force component: 2.2079524076714843e-09 eV/Angstrom Maximum stress component: 1.8967644591461187e-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([[5.374759497661155, 6.8289928802857e-18, -4.509748829163925e-37], [-2.6873797488305775, 4.654678264206247, 1.1025007258898199e-37], [8.80654936951624e-37, -2.530681970067389e-36, 8.600649573784237]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.05100908e-25 2.20795241e-09 -3.53370636e-32] [-1.91214288e-09 -1.10397620e-09 6.18398613e-32] [ 1.91214288e-09 -1.10397620e-09 -1.76685318e-32] [-2.05100908e-25 -2.20795241e-09 -7.06741272e-32] [ 1.91214288e-09 1.10397620e-09 -7.06741272e-32] [-1.91214288e-09 1.10397620e-09 1.33108877e-46] [-2.76037607e-33 4.78111160e-33 9.26017032e-11] [-1.93226325e-32 4.78111160e-33 9.26017032e-11] [ 8.28112821e-33 -4.78111160e-33 -9.26017032e-11] [ 2.76037607e-33 4.78111160e-33 -9.26017032e-11]] stress = [ 5.39139627e-11 5.39139627e-11 1.89676446e-10 2.56577337e-33 -1.47065317e-46 3.08272198e-27] energy per atom = -5.856594237702727 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0