element(s):
['Al', 'Ti']
AFLOW prototype label:
AB_tP2_123_a_d
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['2.8557', '1.4735792']
Parameter values for parameter set 1:
['3.1966', '1.0295314']
model name:
MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_001
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Ti']
representative atom coordinates = [[0. 0. 0. ]
[0.5 0.5 0.5]]
spacegroup = 123
cell = [[2.8557, 0, 0], [0, 2.8557, 0], [0, 0, 4.2081]]
=========================================
Step Time Energy fmax
BFGS: 0 11:11:15 -8.806880 1.149011
BFGS: 1 11:11:15 -8.831627 1.056714
BFGS: 2 11:11:16 -8.887396 0.757480
BFGS: 3 11:11:16 -8.916325 0.418716
BFGS: 4 11:11:16 -8.924770 0.303234
BFGS: 5 11:11:16 -8.928583 0.292064
BFGS: 6 11:11:16 -8.935707 0.147941
BFGS: 7 11:11:16 -8.937288 0.036057
BFGS: 8 11:11:16 -8.937412 0.005034
BFGS: 9 11:11:16 -8.937414 0.000616
BFGS: 10 11:11:16 -8.937414 0.000013
BFGS: 11 11:11:17 -8.937414 0.000000
BFGS: 12 11:11:17 -8.937414 0.000000
Minimization converged after 12 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.9868739370328774e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Ti']
basis = [[0. 0. 0. ]
[0.5 0.5 0.5]]
cellpar = Cell([[2.8280133925437942, -9.025280420450425e-35, -7.014021806703446e-32], [-2.1300816745026607e-34, 2.8280133925437956, 3.1686877306734025e-19], [-2.301106272867043e-33, 1.7544465857270664e-19, 3.788968087306197]])
forces = [[0. 0. 0.]
[0. 0. 0.]]
stress = [ 1.02545666e-11 1.02545666e-11 4.98687394e-11 1.15102216e-26
-4.81376861e-44 -1.04735853e-59]
energy per atom = -4.468706830635062
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Ti']
representative atom coordinates = [[0. 0. 0. ]
[0.5 0.5 0.5]]
spacegroup = 123
cell = [[3.1966, 0, 0], [0, 3.1966, 0], [0, 0, 3.291]]
=========================================
Step Time Energy fmax
BFGS: 0 11:11:24 -8.644645 0.941321
BFGS: 1 11:11:24 -8.675029 0.847475
BFGS: 2 11:11:24 -8.753500 0.457000
BFGS: 3 11:11:24 -8.774098 0.356825
BFGS: 4 11:11:24 -8.776048 0.294779
BFGS: 5 11:11:25 -8.780411 0.255079
BFGS: 6 11:11:25 -8.794224 0.384928
BFGS: 7 11:11:25 -8.808300 0.546534
BFGS: 8 11:11:25 -8.822117 0.677333
BFGS: 9 11:11:25 -8.835258 0.778507
BFGS: 10 11:11:25 -8.847574 0.848776
BFGS: 11 11:11:25 -8.859225 0.883539
BFGS: 12 11:11:25 -8.870798 0.872036
BFGS: 13 11:11:25 -8.883795 0.785898
BFGS: 14 11:11:26 -8.902236 0.521591
BFGS: 15 11:11:26 -8.921489 0.329965
BFGS: 16 11:11:26 -8.935190 0.129186
BFGS: 17 11:11:26 -8.937405 0.010652
BFGS: 18 11:11:26 -8.937414 0.000148
BFGS: 19 11:11:26 -8.937414 0.000001
BFGS: 20 11:11:26 -8.937414 0.000000
Minimization converged after 20 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.0689704547435063e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Ti']
basis = [[0. 0. 0. ]
[0.5 0.5 0.5]]
cellpar = Cell([[2.8280133917563517, 7.344376532630954e-35, -4.551770002890145e-33], [9.087434140206429e-35, 2.8280133917563535, -4.0488167124425275e-18], [1.4189913848534219e-33, -4.3154823487482134e-18, 3.788968088160411]])
forces = [[0. 0. 0.]
[0. 0. 0.]]
stress = [-4.06897045e-10 -4.06897045e-10 6.77616258e-11 -8.69725897e-28
5.75159179e-34 8.43149894e-50]
energy per atom = -4.468706830635062
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0