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_001
==== 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 12:01:00      -30.988127         0.407794
BFGS:    1 12:01:00      -30.990483         0.398705
BFGS:    2 12:01:00      -31.008442         0.319817
BFGS:    3 12:01:00      -31.022349         0.239096
BFGS:    4 12:01:00      -31.032224         0.156886
BFGS:    5 12:01:00      -31.038188         0.122095
BFGS:    6 12:01:00      -31.040666         0.150893
BFGS:    7 12:01:00      -31.041441         0.151368
BFGS:    8 12:01:00      -31.047360         0.130968
BFGS:    9 12:01:00      -31.053519         0.080803
BFGS:   10 12:01:01      -31.055998         0.045744
BFGS:   11 12:01:01      -31.056593         0.009739
BFGS:   12 12:01:01      -31.056627         0.000847
BFGS:   13 12:01:01      -31.056628         0.000140
BFGS:   14 12:01:01      -31.056628         0.000010
BFGS:   15 12:01:01      -31.056628         0.000000
BFGS:   16 12:01:01      -31.056628         0.000000
Minimization converged after 16 steps.
Maximum force component: 1.7930810647974404e-31 eV/Angstrom
Maximum stress component: 1.1500786335250534e-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 5.49293538e-33 2.50000000e-01]
 [8.57869877e-35 5.00000000e-01 7.50000000e-01]
 [5.00000000e-01 1.25552809e-32 7.50000000e-01]
 [4.35598810e-50 1.09858708e-32 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.9269377614741585, -3.5571823803323315e-37, -4.6870911991034765e-32], [-9.022508836317497e-37, 3.9269377614741594, -4.5512449431370375e-18], [1.7059480491370714e-33, -1.2383225252885523e-17, 8.312686767719672]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-4.84032450e-32 -4.84032450e-32  1.79308106e-31]
 [-4.84032450e-32  4.84032450e-32  1.53692663e-31]
 [-2.42016225e-32  4.84032450e-32  1.72904246e-31]
 [-4.84032450e-32 -2.42016225e-32 -5.04304049e-32]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-8.39498203e-11 -8.39498203e-11  1.15007863e-10 -1.42602626e-26
 -1.88796974e-34  2.34096551e-50]
energy per atom =  -3.8820785607675767
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0