element(s): ['Fe', 'Ti'] AFLOW prototype label: AB2_cF96_227_e_cf Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.353', '0.21223421', '0.4357044'] model name: MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Ti', 'Ti'] representative atom coordinates = [[0.33723421 0.33723421 0.33723421] [0.125 0.125 0.125 ] [0.6892956 0. 0. ]] spacegroup = 227 cell = [[11.353, 0, 0], [0, 11.353, 0], [0, 0, 11.353]] ========================================= Step Time Energy fmax BFGS: 0 17:21:59 -428.151201 0.2646 BFGS: 1 17:21:59 -428.179768 0.2625 BFGS: 2 17:21:59 -428.232272 0.2516 BFGS: 3 17:21:59 -428.235728 0.2499 BFGS: 4 17:22:00 -428.269633 0.2325 BFGS: 5 17:22:00 -428.297398 0.2148 BFGS: 6 17:22:00 -428.320634 0.1966 BFGS: 7 17:22:00 -428.340730 0.1777 BFGS: 8 17:22:00 -428.358880 0.1583 BFGS: 9 17:22:00 -428.375929 0.1382 BFGS: 10 17:22:00 -428.392348 0.1179 BFGS: 11 17:22:01 -428.408296 0.1136 BFGS: 12 17:22:01 -428.423675 0.1047 BFGS: 13 17:22:01 -428.438141 0.0907 BFGS: 14 17:22:01 -428.451056 0.0709 BFGS: 15 17:22:01 -428.461256 0.0427 BFGS: 16 17:22:02 -428.465598 0.0163 BFGS: 17 17:22:02 -428.466386 0.0095 BFGS: 18 17:22:02 -428.466845 0.0015 BFGS: 19 17:22:02 -428.466854 0.0002 BFGS: 20 17:22:02 -428.466854 0.0000 BFGS: 21 17:22:02 -428.466854 0.0000 BFGS: 22 17:22:03 -428.466854 0.0000 BFGS: 23 17:22:03 -428.466854 0.0000 BFGS: 24 17:22:03 -428.466854 0.0000 Minimization converged after 24 steps. Maximum force component: 1.7504584877223421e-09 eV/Angstrom Maximum stress component: 8.861732831703328e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[3.36773791e-01 3.36773791e-01 3.36773791e-01] [6.63226209e-01 1.63226209e-01 8.36773791e-01] [1.63226209e-01 8.36773791e-01 6.63226209e-01] [8.36773791e-01 6.63226209e-01 1.63226209e-01] [8.67737915e-02 5.86773791e-01 4.13226209e-01] [9.13226209e-01 9.13226209e-01 9.13226209e-01] [5.86773791e-01 4.13226209e-01 8.67737915e-02] [4.13226209e-01 8.67737915e-02 5.86773791e-01] [5.86773791e-01 8.67737915e-02 4.13226209e-01] [8.67737915e-02 4.13226209e-01 5.86773791e-01] [4.13226209e-01 5.86773791e-01 8.67737915e-02] [1.63226209e-01 6.63226209e-01 8.36773791e-01] [6.63226209e-01 8.36773791e-01 1.63226209e-01] [8.36773791e-01 1.63226209e-01 6.63226209e-01] [3.36773791e-01 8.36773791e-01 8.36773791e-01] [6.63226209e-01 6.63226209e-01 3.36773791e-01] [1.63226209e-01 3.36773791e-01 1.63226209e-01] [8.67737915e-02 8.67737915e-02 9.13226209e-01] [9.13226209e-01 4.13226209e-01 4.13226209e-01] [5.86773791e-01 9.13226209e-01 5.86773791e-01] [5.86773791e-01 5.86773791e-01 9.13226209e-01] [8.67737915e-02 9.13226209e-01 8.67737915e-02] [1.63226209e-01 1.63226209e-01 3.36773791e-01] [6.63226209e-01 3.36773791e-01 6.63226209e-01] [8.36773791e-01 3.36773791e-01 8.36773791e-01] [3.36773791e-01 6.63226209e-01 6.63226209e-01] [4.13226209e-01 9.13226209e-01 4.13226209e-01] [9.13226209e-01 8.67737915e-02 8.67737915e-02] [9.13226209e-01 5.86773791e-01 5.86773791e-01] [3.36773791e-01 1.63226209e-01 1.63226209e-01] [8.36773791e-01 8.36773791e-01 3.36773791e-01] [4.13226209e-01 4.13226209e-01 9.13226209e-01] [1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [6.88248289e-01 3.12931708e-16 3.12931708e-16] [3.11751711e-01 5.00000000e-01 5.00000000e-01] [8.11751711e-01 5.00000000e-01 3.12931708e-16] [1.88248289e-01 3.12931708e-16 5.00000000e-01] [1.56465854e-16 6.88248289e-01 3.12931708e-16] [5.00000000e-01 3.11751711e-01 5.00000000e-01] [1.56465854e-16 8.11751711e-01 5.00000000e-01] [5.00000000e-01 1.88248289e-01 3.12931708e-16] [1.95582317e-16 3.12931708e-16 6.88248289e-01] [5.00000000e-01 5.00000000e-01 3.11751711e-01] [5.00000000e-01 3.12931708e-16 8.11751711e-01] [1.95582317e-16 5.00000000e-01 1.88248289e-01] [7.50000000e-01 9.38248289e-01 7.50000000e-01] [2.50000000e-01 5.61751711e-01 2.50000000e-01] [2.50000000e-01 6.17517106e-02 7.50000000e-01] [7.50000000e-01 4.38248289e-01 2.50000000e-01] [4.38248289e-01 2.50000000e-01 7.50000000e-01] [6.17517106e-02 7.50000000e-01 2.50000000e-01] [5.61751711e-01 2.50000000e-01 2.50000000e-01] [9.38248289e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 6.17517106e-02] [2.50000000e-01 7.50000000e-01 4.38248289e-01] [7.50000000e-01 7.50000000e-01 9.38248289e-01] [2.50000000e-01 2.50000000e-01 5.61751711e-01] [4.38248289e-01 7.50000000e-01 2.50000000e-01] [6.17517106e-02 2.50000000e-01 7.50000000e-01] [2.50000000e-01 4.38248289e-01 7.50000000e-01] [7.50000000e-01 6.17517106e-02 2.50000000e-01] [7.50000000e-01 2.50000000e-01 4.38248289e-01] [2.50000000e-01 7.50000000e-01 6.17517106e-02] [1.56465854e-16 1.88248289e-01 5.00000000e-01] [5.00000000e-01 8.11751711e-01 3.12931708e-16] [8.11751711e-01 3.12931708e-16 5.00000000e-01] [1.88248289e-01 5.00000000e-01 3.12931708e-16] [5.00000000e-01 3.12931708e-16 1.88248289e-01] [1.56465854e-16 5.00000000e-01 8.11751711e-01] [6.88248289e-01 5.00000000e-01 5.00000000e-01] [3.11751711e-01 3.12931708e-16 3.12931708e-16] [1.56465854e-16 3.11751711e-01 3.12931708e-16] [5.00000000e-01 6.88248289e-01 5.00000000e-01] [5.61751711e-01 7.50000000e-01 7.50000000e-01] [9.38248289e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 5.61751711e-01] [2.50000000e-01 2.50000000e-01 9.38248289e-01] [2.50000000e-01 9.38248289e-01 2.50000000e-01] [7.50000000e-01 5.61751711e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 6.88248289e-01] [1.56465854e-16 3.12931708e-16 3.11751711e-01]] cellpar = Cell([[11.278903602447198, -1.8526558125911302e-32, -1.5430922908478668e-32], [6.903070556664938e-33, 11.278903602447198, -2.312334830511773e-18], [1.0590014503789034e-32, -2.3123348305117996e-18, 11.278903602447198]]) forces = [[-8.33467441e-10 -8.33467441e-10 -8.33467441e-10] [ 8.33467441e-10 8.33467441e-10 -8.33467441e-10] [ 8.33467441e-10 -8.33467441e-10 8.33467441e-10] [-8.33467441e-10 8.33467441e-10 8.33467441e-10] [-8.33467441e-10 -8.33467441e-10 8.33467441e-10] [ 8.33467441e-10 8.33467441e-10 8.33467441e-10] [-8.33467441e-10 8.33467441e-10 -8.33467441e-10] [ 8.33467441e-10 -8.33467441e-10 -8.33467441e-10] [-8.33467441e-10 -8.33467441e-10 8.33467441e-10] [-8.33467441e-10 8.33467441e-10 -8.33467441e-10] [ 8.33467441e-10 -8.33467441e-10 -8.33467441e-10] [ 8.33467441e-10 8.33467441e-10 -8.33467441e-10] [ 8.33467441e-10 -8.33467441e-10 8.33467441e-10] [-8.33467441e-10 8.33467441e-10 8.33467441e-10] [-8.33467441e-10 -8.33467441e-10 -8.33467441e-10] [ 8.33467441e-10 8.33467441e-10 -8.33467441e-10] [ 8.33467441e-10 -8.33467441e-10 8.33467441e-10] [-8.33467441e-10 -8.33467441e-10 8.33467441e-10] [ 8.33467441e-10 8.33467441e-10 8.33467441e-10] [-8.33467441e-10 8.33467441e-10 -8.33467441e-10] [-8.33467441e-10 -8.33467441e-10 8.33467441e-10] [-8.33467441e-10 8.33467441e-10 -8.33467441e-10] [ 8.33467441e-10 8.33467441e-10 -8.33467441e-10] [ 8.33467441e-10 -8.33467441e-10 8.33467441e-10] [-8.33467441e-10 -8.33467441e-10 -8.33467441e-10] [-8.33467441e-10 8.33467441e-10 8.33467441e-10] [ 8.33467441e-10 8.33467441e-10 8.33467441e-10] [ 8.33467441e-10 -8.33467441e-10 -8.33467441e-10] [ 8.33467441e-10 -8.33467441e-10 -8.33467441e-10] [-8.33467441e-10 8.33467441e-10 8.33467441e-10] [-8.33467441e-10 -8.33467441e-10 -8.33467441e-10] [ 8.33467441e-10 8.33467441e-10 8.33467441e-10] [-8.10968786e-32 -9.84747811e-32 -2.89631709e-32] [-5.96641321e-31 2.02742196e-32 1.39023220e-31] [-1.39023220e-31 -3.93899124e-31 3.47558051e-31] [-3.24387514e-31 1.50608489e-31 2.89631709e-31] [ 1.85364294e-31 4.92373906e-32 1.33230586e-31] [ 8.68895128e-32 2.31705367e-31 -5.56092882e-31] [-2.31705367e-32 -1.54409905e-31 -2.72253807e-31] [-2.31705367e-31 -1.72197936e-50 8.39931957e-32] [ 9.84747811e-32 4.17069661e-31 1.73779026e-31] [-2.31705367e-31 -2.28809050e-31 -1.43367696e-31] [-4.40240198e-31 2.31705367e-32 9.26821469e-32] [ 3.82313856e-31 -5.21337077e-31 2.54875904e-31] [-9.25802061e-65 -1.86812452e-31 2.31705367e-32] [-3.24387514e-31 4.05484393e-31 1.85364294e-31] [ 4.14173344e-31 -7.53042444e-32 -2.20120099e-31] [-1.96949562e-31 -6.95116102e-32 1.15852684e-32] [ 1.75045849e-09 2.31705367e-32 1.82467977e-31] [-1.75045849e-09 6.00985797e-32 2.39484180e-42] [-1.75045849e-09 3.58419240e-32 3.33076466e-32] [ 1.75045849e-09 -9.26821469e-32 1.15852684e-31] [ 8.10968786e-32 1.75045849e-09 -3.59042537e-28] [-1.07133981e-42 -1.75045849e-09 3.59285828e-28] [-1.39023220e-31 -1.75045849e-09 3.58868758e-28] [ 1.59297440e-32 1.75045849e-09 -3.58933925e-28] [ 1.64354457e-42 -3.58891929e-28 1.75045849e-09] [ 2.09982989e-32 3.58879982e-28 -1.75045849e-09] [ 8.39931957e-32 3.58776076e-28 -1.75045849e-09] [-4.63410735e-32 -3.58886136e-28 1.75045849e-09] [ 1.44815855e-33 1.75045849e-09 -3.59245279e-28] [-6.66152931e-32 -1.75045849e-09 3.58837985e-28] [ 6.08226589e-32 -1.75045849e-09 3.58949855e-28] [-1.04267415e-31 1.75045849e-09 -3.58923788e-28] [ 1.75045849e-09 -3.04113295e-32 1.65090074e-31] [-1.75045849e-09 -1.39023220e-31 2.39484184e-42] [-1.75045849e-09 -5.50300247e-32 -1.27437952e-31] [ 1.75045849e-09 8.10968786e-32 -5.79263418e-32] [-8.68895128e-32 3.58862966e-28 -1.75045849e-09] [ 9.84747811e-32 -3.58929219e-28 1.75045849e-09] [-5.79263418e-32 -3.58845588e-28 1.75045849e-09] [-6.95116102e-32 3.58847036e-28 -1.75045849e-09] [ 1.75045849e-09 8.54413542e-32 9.26821469e-32] [-1.75045849e-09 1.12956367e-31 -9.26821469e-32] [ 2.02742196e-32 1.75045849e-09 -3.58775352e-28] [-5.21337077e-32 -1.75045849e-09 3.58920892e-28] [-6.08226589e-32 -3.58822417e-28 1.75045849e-09] [ 3.47558051e-32 3.58891929e-28 -1.75045849e-09] [ 2.31705367e-32 1.75045849e-09 -3.59239487e-28] [ 9.26821469e-32 -1.75045849e-09 3.58828210e-28] [-1.75045849e-09 6.95116102e-32 -1.39023220e-31] [ 1.75045849e-09 4.05484393e-32 4.63410735e-32] [-6.37189760e-32 -3.58891929e-28 1.75045849e-09] [-2.31705367e-32 3.58806849e-28 -1.75045849e-09] [ 1.75045849e-09 -8.39931957e-32 1.15852684e-31] [-1.75045849e-09 3.47558051e-32 4.19965978e-32] [ 1.15852684e-31 -1.75045849e-09 3.58758698e-28] [ 5.21337077e-32 1.75045849e-09 -3.58799247e-28] [-1.75045849e-09 1.59297440e-31 1.44815855e-33] [ 1.75045849e-09 -1.10060049e-31 5.79263418e-33] [ 6.66152931e-32 3.58903514e-28 -1.75045849e-09] [ 3.76521222e-32 -3.58891929e-28 1.75045849e-09] [-2.89631709e-33 1.75045849e-09 -3.58781869e-28] [-8.97858298e-32 -1.75045849e-09 3.58903152e-28] [-3.47558051e-32 -3.58862966e-28 1.75045849e-09] [-1.64354457e-42 3.58845588e-28 -1.75045849e-09]] stress = [-8.86173283e-11 -8.86173283e-11 -8.86173283e-11 -7.16348858e-27 -1.58828723e-59 -1.40604792e-59] energy per atom = -4.4631963943143464 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0