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_SaLee_2008_NbFe__MO_162036141261_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 16:29:34 -66.524619 1.346901 BFGS: 1 16:29:34 -66.603595 1.288665 BFGS: 2 16:29:34 -66.787777 1.130160 BFGS: 3 16:29:34 -66.943473 0.961842 BFGS: 4 16:29:34 -67.071617 0.784404 BFGS: 5 16:29:34 -67.172822 0.598385 BFGS: 6 16:29:34 -67.247306 0.417018 BFGS: 7 16:29:34 -67.294804 0.224817 BFGS: 8 16:29:34 -67.314355 0.153389 BFGS: 9 16:29:34 -67.316121 0.099325 BFGS: 10 16:29:34 -67.317496 0.007614 BFGS: 11 16:29:34 -67.317513 0.006225 BFGS: 12 16:29:34 -67.317516 0.005391 BFGS: 13 16:29:34 -67.317522 0.003216 BFGS: 14 16:29:34 -67.317526 0.002567 BFGS: 15 16:29:34 -67.317527 0.001304 BFGS: 16 16:29:34 -67.317528 0.001179 BFGS: 17 16:29:34 -67.317528 0.001291 BFGS: 18 16:29:34 -67.317528 0.001384 BFGS: 19 16:29:34 -67.317528 0.001388 BFGS: 20 16:29:34 -67.317528 0.001136 BFGS: 21 16:29:34 -67.317529 0.000580 BFGS: 22 16:29:34 -67.317529 0.000213 BFGS: 23 16:29:34 -67.317529 0.000036 BFGS: 24 16:29:34 -67.317529 0.000004 BFGS: 25 16:29:34 -67.317529 0.000000 BFGS: 26 16:29:34 -67.317529 0.000000 Minimization converged after 26 steps. Maximum force component: 5.239132963401339e-09 eV/Angstrom Maximum stress component: 4.933995231486236e-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 ] [0.16989201 0.33978401 0.25 ] [0.66021599 0.83010799 0.25 ] [0.16989201 0.83010799 0.25 ] [0.83010799 0.66021599 0.75 ] [0.33978401 0.16989201 0.75 ] [0.83010799 0.16989201 0.75 ] [0.33333333 0.66666667 0.56317168] [0.66666667 0.33333333 0.06317168] [0.66666667 0.33333333 0.43682832] [0.33333333 0.66666667 0.93682832]] cellpar = Cell([[4.88506800905934, 1.5910967749388848e-17, -1.1802333743378317e-37], [-2.44253400452967, 4.23059299506006, 1.1724048417658595e-37], [-2.8949767448445006e-37, -5.433030245035881e-37, 7.924765418363511]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.65209741e-26 9.52426179e-10 6.51201836e-32] [-8.24825266e-10 -4.76213089e-10 3.25600918e-32] [ 8.24825266e-10 -4.76213089e-10 -6.51201836e-32] [ 1.52797023e-25 -9.52426179e-10 1.30240367e-31] [ 8.24825266e-10 4.76213089e-10 -2.60480734e-31] [-8.24825266e-10 4.76213089e-10 -1.30240367e-31] [ 2.00710374e-32 -3.47640565e-32 5.23913296e-09] [ 1.25443983e-33 -2.17275353e-33 5.23913296e-09] [-1.50532780e-32 2.60730423e-32 -5.23913296e-09] [ 5.01775934e-32 3.59345897e-46 -5.23913296e-09]] stress = [4.93399523e-10 4.93399523e-10 3.58706001e-10 1.22549500e-34 1.12705043e-46 2.39845480e-25] energy per atom = -5.609794060124294 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0