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 14:08:06 -428.151201 0.264640
BFGS: 1 14:08:07 -428.179768 0.262503
BFGS: 2 14:08:07 -428.232272 0.251561
BFGS: 3 14:08:08 -428.235728 0.249868
BFGS: 4 14:08:09 -428.269633 0.232451
BFGS: 5 14:08:09 -428.297398 0.214780
BFGS: 6 14:08:10 -428.320634 0.196573
BFGS: 7 14:08:11 -428.340730 0.177735
BFGS: 8 14:08:11 -428.358880 0.158260
BFGS: 9 14:08:12 -428.375929 0.138177
BFGS: 10 14:08:12 -428.392348 0.117889
BFGS: 11 14:08:13 -428.408296 0.113591
BFGS: 12 14:08:13 -428.423675 0.104662
BFGS: 13 14:08:14 -428.438141 0.090738
BFGS: 14 14:08:14 -428.451056 0.070905
BFGS: 15 14:08:14 -428.461256 0.042669
BFGS: 16 14:08:14 -428.465598 0.016347
BFGS: 17 14:08:14 -428.466386 0.009538
BFGS: 18 14:08:15 -428.466845 0.001542
BFGS: 19 14:08:16 -428.466854 0.000239
BFGS: 20 14:08:16 -428.466854 0.000011
BFGS: 21 14:08:17 -428.466854 0.000002
BFGS: 22 14:08:18 -428.466854 0.000001
BFGS: 23 14:08:19 -428.466854 0.000000
BFGS: 24 14:08:19 -428.466854 0.000000
Minimization converged after 24 steps.
Maximum force component: 1.750461688052243e-09 eV/Angstrom
Maximum stress component: 8.861684724099335e-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([[11.2789036024472, -4.041159454085056e-33, 1.2573764689346578e-32], [-2.495178188659986e-32, 11.2789036024472, 4.5731282851672655e-18], [2.9308370586406637e-33, 4.573128285167252e-18, 11.2789036024472]])
forces = [[-8.33468063e-10 -8.33468063e-10 -8.33468063e-10]
[ 8.33468063e-10 8.33468063e-10 -8.33468063e-10]
[ 8.33468063e-10 -8.33468063e-10 8.33468063e-10]
[-8.33468063e-10 8.33468063e-10 8.33468063e-10]
[-8.33468063e-10 -8.33468063e-10 8.33468063e-10]
[ 8.33468063e-10 8.33468063e-10 8.33468063e-10]
[-8.33468063e-10 8.33468063e-10 -8.33468063e-10]
[ 8.33468063e-10 -8.33468063e-10 -8.33468063e-10]
[-8.33468063e-10 -8.33468063e-10 8.33468063e-10]
[-8.33468063e-10 8.33468063e-10 -8.33468063e-10]
[ 8.33468063e-10 -8.33468063e-10 -8.33468063e-10]
[ 8.33468063e-10 8.33468063e-10 -8.33468063e-10]
[ 8.33468063e-10 -8.33468063e-10 8.33468063e-10]
[-8.33468063e-10 8.33468063e-10 8.33468063e-10]
[-8.33468063e-10 -8.33468063e-10 -8.33468063e-10]
[ 8.33468063e-10 8.33468063e-10 -8.33468063e-10]
[ 8.33468063e-10 -8.33468063e-10 8.33468063e-10]
[-8.33468063e-10 -8.33468063e-10 8.33468063e-10]
[ 8.33468063e-10 8.33468063e-10 8.33468063e-10]
[-8.33468063e-10 8.33468063e-10 -8.33468063e-10]
[-8.33468063e-10 -8.33468063e-10 8.33468063e-10]
[-8.33468063e-10 8.33468063e-10 -8.33468063e-10]
[ 8.33468063e-10 8.33468063e-10 -8.33468063e-10]
[ 8.33468063e-10 -8.33468063e-10 8.33468063e-10]
[-8.33468063e-10 -8.33468063e-10 -8.33468063e-10]
[-8.33468063e-10 8.33468063e-10 8.33468063e-10]
[ 8.33468063e-10 8.33468063e-10 8.33468063e-10]
[ 8.33468063e-10 -8.33468063e-10 -8.33468063e-10]
[ 8.33468063e-10 -8.33468063e-10 -8.33468063e-10]
[-8.33468063e-10 8.33468063e-10 8.33468063e-10]
[-8.33468063e-10 -8.33468063e-10 -8.33468063e-10]
[ 8.33468063e-10 8.33468063e-10 8.33468063e-10]
[-9.26821469e-32 3.91002807e-32 -3.12802246e-31]
[ 4.51825466e-31 2.78046441e-31 2.56324063e-31]
[-4.63410735e-32 -9.26821469e-32 7.41457175e-31]
[ 4.05484393e-32 -6.95116102e-32 -4.17069661e-31]
[-5.61885516e-31 -1.40920395e-50 -3.47558051e-32]
[-3.85989039e-64 1.85364294e-31 9.26821469e-32]
[-4.53997704e-31 1.15852684e-32 1.39023220e-31]
[-2.78046441e-31 -1.15852684e-32 -1.39023220e-31]
[-5.32922345e-31 -9.26821469e-32 -6.95116102e-32]
[-4.17069661e-31 3.70728588e-31 -9.26821469e-32]
[ 2.31705367e-31 2.31705367e-31 1.15852684e-31]
[-2.78046441e-31 -9.26821469e-32 9.26821469e-32]
[-2.31705367e-31 4.63410735e-32 -1.59297440e-31]
[-3.47558051e-31 4.40240198e-31 9.26821469e-32]
[-3.70728588e-31 -4.17069661e-31 -4.17069661e-31]
[-8.10968786e-32 9.26821469e-32 -1.62193757e-31]
[ 1.75046169e-09 6.95116102e-32 -3.30180148e-31]
[-1.75046169e-09 -1.56401123e-31 -3.70728588e-31]
[-1.75046169e-09 -8.12778984e-32 4.92373906e-32]
[ 1.75046169e-09 -1.39023220e-31 -2.08534831e-31]
[-2.66461172e-31 1.75046169e-09 7.09925082e-28]
[-5.79263418e-32 -1.75046169e-09 -7.09855570e-28]
[-2.31705367e-31 -1.75046169e-09 -7.09971423e-28]
[ 1.92605087e-31 1.75046169e-09 7.09588747e-28]
[ 1.39023220e-31 7.09762888e-28 1.75046169e-09]
[ 2.95424343e-31 -7.09681791e-28 -1.75046169e-09]
[-1.15852684e-31 -7.09948252e-28 -1.75046169e-09]
[-1.27437952e-31 7.09855570e-28 1.75046169e-09]
[ 1.56401123e-31 1.75046169e-09 7.09438501e-28]
[-5.50300247e-32 -1.75046169e-09 -7.09606487e-28]
[ 2.69357490e-31 -1.75046169e-09 -7.09735373e-28]
[-2.25912733e-31 1.75046169e-09 7.09565939e-28]
[ 1.75046169e-09 -2.35687803e-31 -1.44815855e-32]
[-1.75046169e-09 2.43290636e-31 4.28654930e-31]
[-1.75046169e-09 -3.47558051e-32 5.79263418e-32]
[ 1.75046169e-09 1.10060049e-31 4.34447564e-31]
[ 6.37189760e-32 -7.09426915e-28 -1.75046169e-09]
[ 1.65090074e-31 7.09647035e-28 1.75046169e-09]
[ 2.31705367e-31 7.09716547e-28 1.75046169e-09]
[ 1.96949562e-31 -7.09357404e-28 -1.75046169e-09]
[ 1.75046169e-09 4.04760314e-31 -6.66152931e-32]
[-1.75046169e-09 2.78046441e-31 -4.05484393e-31]
[ 1.73779025e-31 1.75046169e-09 7.09948252e-28]
[ 5.21337077e-32 -1.75046169e-09 -7.09592005e-28]
[ 1.67986391e-31 7.09699169e-28 1.75046169e-09]
[-2.95424343e-31 -7.10058312e-28 -1.75046169e-09]
[ 8.68895127e-32 1.75046169e-09 7.09531183e-28]
[-3.76521222e-32 -1.75046169e-09 -7.09717995e-28]
[-1.75046169e-09 -9.26821469e-32 3.12802246e-31]
[ 1.75046169e-09 -8.10968786e-32 -5.79263418e-32]
[ 1.44815855e-31 7.09901911e-28 1.75046169e-09]
[ 1.73779026e-31 -7.09565939e-28 -1.75046169e-09]
[ 1.75046169e-09 -1.21645318e-31 -4.63410735e-32]
[-1.75046169e-09 -6.95116102e-32 -6.95116102e-32]
[ 6.95116102e-32 -1.75046169e-09 -7.09664413e-28]
[-1.15852684e-31 1.75046169e-09 7.10040935e-28]
[-1.75046169e-09 -5.79263418e-32 1.04267415e-31]
[ 1.75046169e-09 -2.47635111e-31 -4.80788637e-31]
[-3.96795442e-31 -7.09936667e-28 -1.75046169e-09]
[ 3.51178447e-32 7.09629658e-28 1.75046169e-09]
[ 2.31705367e-32 1.75046169e-09 7.09786059e-28]
[ 1.30334269e-32 -1.75046169e-09 -7.09771577e-28]
[-7.24079272e-34 7.09668034e-28 1.75046169e-09]
[-9.84747811e-32 -7.09832400e-28 -1.75046169e-09]]
stress = [-8.86168472e-11 -8.86168472e-11 -8.86168472e-11 4.15990612e-27
-1.61486209e-35 3.60956743e-52]
energy per atom = -4.463196394314347
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0