element(s):
['Al', 'Ti']
AFLOW prototype label:
A3B_cP4_221_c_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.0145']
model name:
MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Ti']
representative atom coordinates =  [[0.  0.5 0.5]
 [0.  0.  0. ]]
spacegroup =  221
cell =  [[4.0145, 0, 0], [0, 4.0145, 0], [0, 0, 4.0145]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 09:23:04      -16.180408         0.445597
BFGS:    1 09:23:04      -16.188625         0.414925
BFGS:    2 09:23:04      -16.231352         0.155026
BFGS:    3 09:23:04      -16.238045         0.007737
BFGS:    4 09:23:04      -16.238061         0.000316
BFGS:    5 09:23:04      -16.238061         0.000001
BFGS:    6 09:23:04      -16.238061         0.000000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.9049377262418698e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Ti']
basis =  [[1.82838506e-48 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.10621300e-16 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.10621300e-16]
 [1.35327680e-64 1.10621300e-16 1.10621300e-16]]
cellpar =  Cell([[3.9293645962525976, 1.0340646748388173e-32, -1.0648185753556843e-32], [-3.129458083932933e-33, 3.9293645962525976, 1.4140241835955875e-17], [3.460148109872647e-32, 1.414024183595583e-17, 3.9293645962525976]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.90493773e-12 -2.90493773e-12 -2.90493773e-12 -2.13566469e-28
 -4.98948615e-35 -1.55839242e-50]
energy per atom =  -4.059515134429033
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0