element(s):
['Fe', 'Ti']
AFLOW prototype label:
AB_cP2_221_a_b
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0053']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe', 'Ti']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  221
cell =  [[3.0053, 0, 0], [0, 3.0053, 0], [0, 0, 3.0053]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:19:04      -13.067561       32.7503
BFGS:    1 15:19:04      -16.702725       16.8690
BFGS:    2 15:19:04      -18.408245        6.6409
BFGS:    3 15:19:04      -18.825003        2.1295
BFGS:    4 15:19:04      -18.882628        0.4193
BFGS:    5 15:19:04      -18.885187        0.0372
BFGS:    6 15:19:04      -18.885208        0.0007
BFGS:    7 15:19:04      -18.885208        0.0000
BFGS:    8 15:19:04      -18.885208        0.0000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.1133319122564534e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Ti']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.2335793231147405, 6.038136726735157e-33, -2.2837567089281733e-33], [8.033664399457402e-33, 3.2335793231147405, -2.1314192169972736e-17], [7.027205247456465e-33, -2.1314192169972733e-17, 3.2335793231147405]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.11333191e-12 -3.11333191e-12 -3.11333191e-12 -2.70376243e-28
 -1.57178145e-33 -1.30347589e-49]
energy per atom =  -9.442603995116887
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0