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:
Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000
==== 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 12:37:55      -36.293323         1.447250
BFGS:    1 12:37:55      -36.357073         1.315375
BFGS:    2 12:37:55      -36.490124         1.046205
BFGS:    3 12:37:55      -36.600864         0.803427
BFGS:    4 12:37:55      -36.691524         0.637408
BFGS:    5 12:37:55      -36.761080         0.451919
BFGS:    6 12:37:55      -36.806882         0.268890
BFGS:    7 12:37:55      -36.824827         0.117256
BFGS:    8 12:37:55      -36.825567         0.062370
BFGS:    9 12:37:55      -36.825896         0.026082
BFGS:   10 12:37:55      -36.825913         0.025762
BFGS:   11 12:37:55      -36.826068         0.008244
BFGS:   12 12:37:55      -36.826076         0.002662
BFGS:   13 12:37:55      -36.826076         0.000122
BFGS:   14 12:37:56      -36.826076         0.000004
BFGS:   15 12:37:56      -36.826076         0.000000
BFGS:   16 12:37:56      -36.826076         0.000000
Minimization converged after 16 steps.
Maximum force component: 1.9956245485855344e-09 eV/Angstrom
Maximum stress component: 8.041695510683558e-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([[5.6943749383402045, 3.650077460369877e-17, -6.531178404432612e-37], [-2.8471874691701022, 4.931473355276062, 2.8857341096092978e-39], [3.042555428883244e-37, -7.813470208234413e-37, 4.534692639413483]])
forces =  [[ 7.01885901e-32 -4.05234014e-32 -5.39057889e-69]
 [-7.01885901e-32  4.05234014e-32  5.39057889e-69]
 [-6.20132783e-25 -1.99562455e-09 -1.11788804e-31]
 [ 1.72826156e-09  9.97812274e-10  1.11788804e-31]
 [-1.72826156e-09  9.97812274e-10 -3.72629348e-32]
 [ 2.66141488e-25  1.99562455e-09  3.72629348e-32]
 [-1.72826156e-09 -9.97812274e-10 -3.72629348e-32]
 [ 1.72826156e-09 -9.97812274e-10  3.72629348e-32]]
stress =  [ 1.37222540e-11  1.37222540e-11 -8.04169551e-11  1.46982167e-33
 -4.14300408e-48  4.54936828e-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