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 21:47:23      -37.474110         0.756162
BFGS:    1 21:47:23      -37.518331         0.692117
BFGS:    2 21:47:23      -37.576725         0.721467
BFGS:    3 21:47:23      -37.609194         0.684185
BFGS:    4 21:47:23      -37.666657         0.540830
BFGS:    5 21:47:23      -37.712010         0.410617
BFGS:    6 21:47:23      -37.735971         0.132616
BFGS:    7 21:47:23      -37.737285         0.027553
BFGS:    8 21:47:23      -37.737350         0.027143
BFGS:    9 21:47:23      -37.737387         0.027224
BFGS:   10 21:47:23      -37.737442         0.025293
BFGS:   11 21:47:23      -37.737548         0.020137
BFGS:   12 21:47:23      -37.737645         0.015951
BFGS:   13 21:47:23      -37.737688         0.005840
BFGS:   14 21:47:23      -37.737694         0.000882
BFGS:   15 21:47:23      -37.737694         0.000079
BFGS:   16 21:47:23      -37.737694         0.000006
BFGS:   17 21:47:23      -37.737694         0.000000
BFGS:   18 21:47:23      -37.737694         0.000000
Minimization converged after 18 steps.
Maximum force component: 1.9331353622202775e-09 eV/Angstrom
Maximum stress component: 1.2357837985189018e-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([[5.732719178746632, 2.074778549612586e-17, -8.598742347720353e-37], [-2.866359589373316, 4.964680441556847, -1.240551421133091e-36], [-6.433376026030142e-37, -1.2237231010120168e-36, 4.58775630693716]])
forces =  [[ 1.41322439e-31 -8.15925481e-32  6.25627812e-69]
 [-1.64876179e-31  1.22388822e-31 -1.64502627e-68]
 [-1.80287398e-25  1.93313536e-09  3.76989749e-32]
 [-1.67414433e-09 -9.66567681e-10  5.76337235e-46]
 [ 1.67414433e-09 -9.66567681e-10  3.76989749e-32]
 [ 3.21000800e-26 -1.93313536e-09 -3.76989749e-32]
 [ 1.67414433e-09  9.66567681e-10 -5.76337235e-46]
 [-1.67414433e-09  9.66567681e-10 -3.76989749e-32]]
stress =  [-1.23578380e-10 -1.23578380e-10  4.68559370e-11 -3.60775934e-34
 -2.08410300e-47 -4.51562989e-26]
energy per atom =  -4.717211765290403
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0