element(s):
['Al', 'Ti']
AFLOW prototype label:
A3B_tI8_139_ad_b
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.8731', '2.2419509']
model name:
MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Al', 'Ti']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.   0.5  0.25]
 [0.   0.   0.5 ]]
spacegroup =  139
cell =  [[3.8731, 0, 0], [0, 3.8731, 0], [0, 0, 8.6833]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:28:10      -30.988127         0.407794
BFGS:    1 15:28:10      -30.990483         0.398705
BFGS:    2 15:28:10      -31.008442         0.319817
BFGS:    3 15:28:10      -31.022349         0.239096
BFGS:    4 15:28:10      -31.032224         0.156886
BFGS:    5 15:28:10      -31.038188         0.122095
BFGS:    6 15:28:10      -31.040666         0.150893
BFGS:    7 15:28:10      -31.041441         0.151368
BFGS:    8 15:28:10      -31.047360         0.130968
BFGS:    9 15:28:10      -31.053519         0.080803
BFGS:   10 15:28:10      -31.055998         0.045744
BFGS:   11 15:28:10      -31.056593         0.009739
BFGS:   12 15:28:10      -31.056627         0.000847
BFGS:   13 15:28:10      -31.056628         0.000140
BFGS:   14 15:28:10      -31.056628         0.000010
BFGS:   15 15:28:10      -31.056628         0.000000
BFGS:   16 15:28:10      -31.056628         0.000000
Minimization converged after 16 steps.
Maximum force component: 1.0246177513128227e-30 eV/Angstrom
Maximum stress component: 1.1500748920356104e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ti', 'Ti']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [3.80872455e-49 5.00000000e-01 2.50000000e-01]
 [5.00000000e-01 4.70823033e-33 2.50000000e-01]
 [7.22064158e-34 5.00000000e-01 7.50000000e-01]
 [5.00000000e-01 3.13882022e-32 7.50000000e-01]
 [1.04543714e-48 9.41646066e-33 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.48278793e-33]]
cellpar =  Cell([[3.9269377614741576, -1.2735746669592296e-36, -5.32199469161495e-32], [-8.423558673753532e-37, 3.9269377614741576, -5.858858965262232e-17], [1.319417396927668e-32, -1.3175354524188307e-16, 8.31268676771967]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 4.84032450e-32  6.05040562e-33 -1.02461775e-30]
 [ 1.21008112e-32 -3.24797566e-48  2.04923550e-31]
 [ 2.42016225e-32  6.05040562e-33  4.35462544e-31]
 [ 4.84032450e-32 -1.05882098e-32 -9.22155976e-31]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-8.39501512e-11 -8.39501512e-11  1.15007489e-10 -3.39007801e-26
 -9.43984862e-35  2.46341450e-50]
energy per atom =  -3.882078560767577
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0