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_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_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 13:40:29      -36.293323         1.447250
BFGS:    1 13:40:29      -36.357073         1.315375
BFGS:    2 13:40:29      -36.490124         1.046206
BFGS:    3 13:40:29      -36.600864         0.803427
BFGS:    4 13:40:29      -36.691524         0.637408
BFGS:    5 13:40:29      -36.761080         0.451920
BFGS:    6 13:40:29      -36.806882         0.268890
BFGS:    7 13:40:29      -36.824827         0.117255
BFGS:    8 13:40:29      -36.825567         0.062370
BFGS:    9 13:40:29      -36.825896         0.026082
BFGS:   10 13:40:29      -36.825913         0.025762
BFGS:   11 13:40:29      -36.826068         0.008244
BFGS:   12 13:40:29      -36.826076         0.002662
BFGS:   13 13:40:29      -36.826076         0.000122
BFGS:   14 13:40:29      -36.826076         0.000004
BFGS:   15 13:40:29      -36.826076         0.000000
BFGS:   16 13:40:29      -36.826076         0.000000
Minimization converged after 16 steps.
Maximum force component: 1.995672370143021e-09 eV/Angstrom
Maximum stress component: 8.041862911474045e-11 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      ]
 [0.83077476 0.66154953 0.25      ]
 [0.33845047 0.16922524 0.25      ]
 [0.83077476 0.16922524 0.25      ]
 [0.16922523 0.33845048 0.75      ]
 [0.66154952 0.83077477 0.75      ]
 [0.16922523 0.83077477 0.75      ]]
cellpar =  Cell([[5.694374938340179, -2.0260316401990996e-17, -5.976828118805135e-37], [-2.8471874691700894, 4.931473355276041, 1.5352024159082455e-38], [1.2369811238466318e-36, -7.809685755877277e-36, 4.534692639413481]])
forces =  [[-2.33961967e-31  8.10468028e-32  2.09604008e-32]
 [ 2.33961967e-31 -8.10468028e-32 -1.98976629e-68]
 [-3.27243878e-25 -1.99567237e-09 -1.49051739e-31]
 [ 1.72830297e-09  9.97836185e-10  7.45258696e-32]
 [-1.72830297e-09  9.97836185e-10 -7.45258696e-32]
 [ 4.74440020e-25  1.99567237e-09 -1.49051739e-31]
 [-1.72830297e-09 -9.97836185e-10 -2.23577609e-31]
 [ 1.72830297e-09 -9.97836185e-10  7.45258696e-32]]
stress =  [ 1.37207267e-11  1.37207267e-11 -8.04186291e-11 -3.67455417e-34
 -6.36451451e-34 -1.15793136e-27]
energy per atom =  -4.603259545321407
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0