element(s):
['Al', 'Ti']
AFLOW prototype label:
AB3_hP8_194_c_h
Parameter names:
['a', 'c/a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.8781', '0.80422245', '0.83045666']
model name:
MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Ti']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]
 [0.83045666 0.66091332 0.25      ]]
spacegroup =  194
cell =  [[5.8781, 0, 0], [-2.93905, 5.0905839259853, 0], [0, 0, 4.7273]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 13:40:31      -37.474110         0.756162
BFGS:    1 13:40:31      -37.518331         0.692117
BFGS:    2 13:40:31      -37.576725         0.721467
BFGS:    3 13:40:31      -37.609194         0.684185
BFGS:    4 13:40:31      -37.666657         0.540830
BFGS:    5 13:40:31      -37.712010         0.410617
BFGS:    6 13:40:31      -37.735971         0.132616
BFGS:    7 13:40:31      -37.737285         0.027553
BFGS:    8 13:40:31      -37.737350         0.027143
BFGS:    9 13:40:31      -37.737387         0.027224
BFGS:   10 13:40:31      -37.737442         0.025293
BFGS:   11 13:40:31      -37.737548         0.020137
BFGS:   12 13:40:31      -37.737645         0.015951
BFGS:   13 13:40:31      -37.737688         0.005840
BFGS:   14 13:40:31      -37.737694         0.000882
BFGS:   15 13:40:31      -37.737694         0.000079
BFGS:   16 13:40:31      -37.737694         0.000006
BFGS:   17 13:40:31      -37.737694         0.000000
BFGS:   18 13:40:31      -37.737694         0.000000
Minimization converged after 18 steps.
Maximum force component: 1.933151082666176e-09 eV/Angstrom
Maximum stress component: 1.2357803209060722e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]
 [0.82855696 0.65711394 0.25      ]
 [0.34288606 0.17144304 0.25      ]
 [0.82855696 0.17144304 0.25      ]
 [0.17144303 0.34288607 0.75      ]
 [0.65711393 0.82855697 0.75      ]
 [0.17144303 0.82855697 0.75      ]]
cellpar =  Cell([[5.732719178746633, 2.287303246755715e-17, 2.342643998078225e-36], [-2.8663595893733165, 4.964680441556848, 8.845245178797713e-37], [-5.960305809820949e-37, 3.3396375909160123e-37, 4.58775630693716]])
forces =  [[ 7.06612194e-32 -4.07962740e-32 -9.42474373e-33]
 [-1.22444069e-69  6.86070191e-70  9.42474373e-33]
 [ 5.13548105e-26  1.93315108e-09 -9.42474373e-33]
 [-1.67415795e-09 -9.66575541e-10  7.06855780e-33]
 [ 1.67415795e-09 -9.66575541e-10  9.42474373e-33]
 [-5.13548105e-26 -1.93315108e-09  9.42474373e-33]
 [ 1.67415795e-09  9.66575541e-10 -8.83569725e-33]
 [-1.67415795e-09  9.66575541e-10 -9.42474373e-33]]
stress =  [-1.23578032e-10 -1.23578032e-10  4.68562601e-11  4.50969918e-34
  7.81102810e-34  5.61878190e-26]
energy per atom =  -4.717211765290407
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0