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:
EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005
==== 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 11:09:36 -9.007933 0.359044
BFGS: 1 11:09:36 -9.012485 0.260776
BFGS: 2 11:09:36 -9.016971 0.046038
BFGS: 3 11:09:36 -9.017008 0.024712
BFGS: 4 11:09:36 -9.017025 0.017946
BFGS: 5 11:09:36 -9.017085 0.014925
BFGS: 6 11:09:36 -9.017100 0.006787
BFGS: 7 11:09:36 -9.017103 0.001324
BFGS: 8 11:09:36 -9.017103 0.000122
BFGS: 9 11:09:36 -9.017103 0.000003
BFGS: 10 11:09:36 -9.017103 0.000000
BFGS: 11 11:09:37 -9.017103 0.000000
Minimization converged after 11 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 7.8001254728389e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Ti']
basis = [[0. 0. 0. ]
[0.5 0.5 0.5]]
cellpar = Cell([[2.8269369501191637, 4.138255686471193e-36, -2.9521794380309662e-33], [-4.3717627507456734e-36, 2.8269369501191637, 6.631897934076594e-19], [-8.720560289413588e-33, 9.800907655189825e-19, 4.186649118990603]])
forces = [[0. 0. 0.]
[0. 0. 0.]]
stress = [-5.08881174e-11 -5.08881174e-11 -7.80012547e-11 -5.21254366e-26
-5.20724219e-34 -3.72479997e-49]
energy per atom = -4.477934586351924
===============================================
==== 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 11:09:44 -8.761034 0.671190
BFGS: 1 11:09:44 -8.771316 0.521615
BFGS: 2 11:09:44 -8.784839 0.079688
BFGS: 3 11:09:44 -8.785003 0.067355
BFGS: 4 11:09:44 -8.786946 0.159156
BFGS: 5 11:09:44 -8.791660 0.321136
BFGS: 6 11:09:44 -8.786815 0.551906
BFGS: 7 11:09:44 -8.804776 0.184557
BFGS: 8 11:09:44 -8.821948 0.322719
BFGS: 9 11:09:44 -8.861495 0.354601
BFGS: 10 11:09:45 -8.895824 0.402243
BFGS: 11 11:09:45 -8.929778 0.424468
BFGS: 12 11:09:45 -8.960078 0.394150
BFGS: 13 11:09:45 -8.985795 0.331303
BFGS: 14 11:09:45 -9.004810 0.227935
BFGS: 15 11:09:45 -9.015466 0.094329
BFGS: 16 11:09:45 -9.017055 0.019128
BFGS: 17 11:09:45 -9.017102 0.002504
BFGS: 18 11:09:45 -9.017103 0.002160
BFGS: 19 11:09:45 -9.017103 0.000039
BFGS: 20 11:09:45 -9.017103 0.000005
BFGS: 21 11:09:45 -9.017103 0.000000
BFGS: 22 11:09:45 -9.017103 0.000000
Minimization converged after 22 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.3503763434809122e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Ti']
basis = [[0. 0. 0. ]
[0.5 0.5 0.5]]
cellpar = Cell([[2.826936950121179, 5.8921454371256213e-36, 1.4130950186553877e-32], [3.064302369333604e-36, 2.8269369501211794, -1.2330500092788626e-17], [2.8873173307273305e-32, -2.406997190302664e-17, 4.1866491192034845]])
forces = [[0. 0. 0.]
[0. 0. 0.]]
stress = [-1.35037634e-11 -1.35037634e-11 -9.45803522e-12 -4.21397440e-27
3.25452636e-35 2.31425825e-50]
energy per atom = -4.477934586351929
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0