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 10:05:01      -36.293323         1.447250
BFGS:    1 10:05:01      -36.357073         1.315375
BFGS:    2 10:05:01      -36.490124         1.046205
BFGS:    3 10:05:01      -36.600864         0.803427
BFGS:    4 10:05:01      -36.691524         0.637408
BFGS:    5 10:05:01      -36.761080         0.451919
BFGS:    6 10:05:01      -36.806882         0.268890
BFGS:    7 10:05:01      -36.824827         0.117256
BFGS:    8 10:05:01      -36.825567         0.062370
BFGS:    9 10:05:01      -36.825896         0.026082
BFGS:   10 10:05:01      -36.825913         0.025762
BFGS:   11 10:05:01      -36.826068         0.008244
BFGS:   12 10:05:01      -36.826076         0.002662
BFGS:   13 10:05:01      -36.826076         0.000122
BFGS:   14 10:05:01      -36.826076         0.000004
BFGS:   15 10:05:01      -36.826076         0.000000
BFGS:   16 10:05:01      -36.826076         0.000000
Minimization converged after 16 steps.
Maximum force component: 1.9956589668047447e-09 eV/Angstrom
Maximum stress component: 8.0418129046965e-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([[5.694374938340202, 4.947753464671482e-17, 5.818970278352634e-38], [-2.847187469170101, 4.931473355276059, -2.9009250931877597e-36], [9.626231458780982e-37, 2.4523318502907964e-36, 4.534692639413483]])
forces =  [[-7.72892252e-49 -8.10468028e-32  4.71973876e-68]
 [-2.33961967e-32  1.21570204e-31 -7.10351625e-68]
 [ 5.59660523e-26 -1.99565897e-09  4.47155218e-31]
 [ 1.72829136e-09  9.97829483e-10 -2.98103478e-31]
 [-1.72829136e-09  9.97829483e-10 -5.98744386e-46]
 [-2.03162194e-25  1.99565897e-09 -3.72629348e-31]
 [-1.72829136e-09 -9.97829483e-10  2.98103478e-31]
 [ 1.72829136e-09 -9.97829483e-10  5.98744386e-46]]
stress =  [ 1.37212267e-11  1.37212267e-11 -8.04181290e-11  1.83727708e-34
  3.18225726e-34 -4.92652072e-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