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 13:54:29      -37.474110        0.7562
BFGS:    1 13:54:29      -37.518331        0.6921
BFGS:    2 13:54:29      -37.576725        0.7215
BFGS:    3 13:54:29      -37.609194        0.6842
BFGS:    4 13:54:29      -37.666657        0.5408
BFGS:    5 13:54:29      -37.712010        0.4106
BFGS:    6 13:54:29      -37.735971        0.1326
BFGS:    7 13:54:29      -37.737285        0.0276
BFGS:    8 13:54:29      -37.737350        0.0271
BFGS:    9 13:54:29      -37.737387        0.0272
BFGS:   10 13:54:29      -37.737442        0.0253
BFGS:   11 13:54:29      -37.737548        0.0201
BFGS:   12 13:54:29      -37.737645        0.0160
BFGS:   13 13:54:29      -37.737688        0.0058
BFGS:   14 13:54:29      -37.737694        0.0009
BFGS:   15 13:54:29      -37.737694        0.0001
BFGS:   16 13:54:29      -37.737694        0.0000
BFGS:   17 13:54:29      -37.737694        0.0000
BFGS:   18 13:54:29      -37.737694        0.0000
Minimization converged after 18 steps.
Maximum force component: 1.9331314736383333e-09 eV/Angstrom
Maximum stress component: 1.235783271350209e-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([[5.732719178746631, -2.12706849760737e-17, 3.686966276722621e-36], [-2.8663595893733156, 4.9646804415568475, -3.239617238766214e-36], [1.2648635276415765e-36, 4.851654303996537e-36, 4.58775630693716]])
forces =  [[-4.71074796e-32  4.07962740e-32 -9.42474373e-33]
 [ 2.35537398e-32 -8.73938115e-50  9.42474373e-33]
 [ 2.75126282e-25  1.93313147e-09  1.88494875e-32]
 [-1.67414097e-09 -9.66565737e-10 -2.35618593e-32]
 [ 1.67414097e-09 -9.66565737e-10  1.34852553e-45]
 [-1.26938964e-25 -1.93313147e-09  5.30141835e-33]
 [ 1.67414097e-09  9.66565737e-10 -1.88494875e-32]
 [-1.67414097e-09  9.66565737e-10 -1.34852553e-45]]
stress =  [-1.23578327e-10 -1.23578327e-10  4.68557261e-11  1.80314888e-46
  1.65632684e-47 -3.19328155e-27]
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