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 13:54:26       -9.007933        0.3590
BFGS:    1 13:54:26       -9.012485        0.2608
BFGS:    2 13:54:26       -9.016971        0.0460
BFGS:    3 13:54:26       -9.017008        0.0247
BFGS:    4 13:54:26       -9.017025        0.0179
BFGS:    5 13:54:26       -9.017085        0.0149
BFGS:    6 13:54:26       -9.017100        0.0068
BFGS:    7 13:54:26       -9.017103        0.0013
BFGS:    8 13:54:26       -9.017103        0.0001
BFGS:    9 13:54:26       -9.017103        0.0000
BFGS:   10 13:54:26       -9.017103        0.0000
BFGS:   11 13:54:26       -9.017103        0.0000
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 13:54:28       -8.761034        0.6712
BFGS:    1 13:54:28       -8.771316        0.5216
BFGS:    2 13:54:28       -8.784839        0.0797
BFGS:    3 13:54:28       -8.785003        0.0674
BFGS:    4 13:54:28       -8.786946        0.1592
BFGS:    5 13:54:28       -8.791660        0.3211
BFGS:    6 13:54:28       -8.786815        0.5519
BFGS:    7 13:54:28       -8.804776        0.1846
BFGS:    8 13:54:28       -8.821948        0.3227
BFGS:    9 13:54:28       -8.861495        0.3546
BFGS:   10 13:54:28       -8.895824        0.4022
BFGS:   11 13:54:28       -8.929778        0.4245
BFGS:   12 13:54:28       -8.960078        0.3942
BFGS:   13 13:54:28       -8.985795        0.3313
BFGS:   14 13:54:28       -9.004810        0.2279
BFGS:   15 13:54:28       -9.015466        0.0943
BFGS:   16 13:54:28       -9.017055        0.0191
BFGS:   17 13:54:28       -9.017102        0.0025
BFGS:   18 13:54:28       -9.017103        0.0022
BFGS:   19 13:54:28       -9.017103        0.0000
BFGS:   20 13:54:28       -9.017103        0.0000
BFGS:   21 13:54:28       -9.017103        0.0000
BFGS:   22 13:54:28       -9.017103        0.0000
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