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 13:54:21      -30.988127        0.4078
BFGS:    1 13:54:21      -30.990483        0.3987
BFGS:    2 13:54:21      -31.008442        0.3198
BFGS:    3 13:54:21      -31.022349        0.2391
BFGS:    4 13:54:21      -31.032224        0.1569
BFGS:    5 13:54:21      -31.038188        0.1221
BFGS:    6 13:54:21      -31.040666        0.1509
BFGS:    7 13:54:21      -31.041441        0.1514
BFGS:    8 13:54:21      -31.047360        0.1310
BFGS:    9 13:54:21      -31.053519        0.0808
BFGS:   10 13:54:21      -31.055998        0.0457
BFGS:   11 13:54:21      -31.056593        0.0097
BFGS:   12 13:54:21      -31.056627        0.0008
BFGS:   13 13:54:21      -31.056628        0.0001
BFGS:   14 13:54:21      -31.056628        0.0000
BFGS:   15 13:54:21      -31.056628        0.0000
BFGS:   16 13:54:21      -31.056628        0.0000
Minimization converged after 16 steps.
Maximum force component: 2.561544378282057e-31 eV/Angstrom
Maximum stress component: 1.1500777327961147e-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]
 [0.00000000e+00 5.00000000e-01 2.50000000e-01]
 [5.00000000e-01 5.39484725e-33 2.50000000e-01]
 [8.58340075e-35 5.00000000e-01 7.50000000e-01]
 [5.00000000e-01 1.25552809e-32 7.50000000e-01]
 [4.35598810e-50 1.07896945e-32 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.926937761474159, -3.564925273799302e-37, -3.5008506541223865e-32], [-9.013765305102186e-37, 3.92693776147416, -4.550960815442838e-18], [1.6078599167841407e-33, -1.2382623800794257e-17, 8.31268676771967]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-4.95460090e-65  3.81569055e-49 -2.56154438e-31]
 [-9.90920179e-66  7.63138111e-50 -5.12308876e-32]
 [-3.34435560e-65  2.57559112e-49 -1.72904246e-31]
 [-4.08754574e-65  3.14794471e-49 -2.11327411e-31]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-8.39497536e-11 -8.39497536e-11  1.15007773e-10  1.04131075e-25
  1.41597731e-34  1.10043543e-49]
energy per atom =  -3.8820785607675754
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0