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_001
==== 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 11:11:12      -36.293323         1.447250
BFGS:    1 11:11:13      -36.357073         1.315375
BFGS:    2 11:11:13      -36.490124         1.046206
BFGS:    3 11:11:13      -36.600864         0.803427
BFGS:    4 11:11:13      -36.691524         0.637408
BFGS:    5 11:11:13      -36.761080         0.451920
BFGS:    6 11:11:13      -36.806882         0.268890
BFGS:    7 11:11:13      -36.824827         0.117255
BFGS:    8 11:11:14      -36.825567         0.062370
BFGS:    9 11:11:14      -36.825896         0.026082
BFGS:   10 11:11:14      -36.825913         0.025762
BFGS:   11 11:11:14      -36.826068         0.008244
BFGS:   12 11:11:14      -36.826076         0.002662
BFGS:   13 11:11:14      -36.826076         0.000122
BFGS:   14 11:11:14      -36.826076         0.000004
BFGS:   15 11:11:15      -36.826076         0.000000
BFGS:   16 11:11:15      -36.826076         0.000000
Minimization converged after 16 steps.
Maximum force component: 1.995676633822944e-09 eV/Angstrom
Maximum stress component: 8.041858572338922e-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, -2.928297411334591e-17, 9.403610550968189e-39], [-2.8471874691700894, 4.931473355276041, 1.963564171740772e-38], [3.6592461410663233e-36, 2.4714712976176504e-36, 4.534692639413481]])
forces =  [[ 2.04716721e-31 -1.92486157e-31 -7.45258696e-32]
 [-4.21131541e-31  1.62093606e-31  1.11788804e-31]
 [ 4.02501759e-26 -1.99567663e-09 -1.49051739e-31]
 [ 1.72830666e-09  9.97838317e-10 -1.49051739e-31]
 [-1.72830666e-09  9.97838317e-10  1.49051739e-31]
 [-4.02501759e-26  1.99567663e-09  1.49051739e-31]
 [-1.72830666e-09 -9.97838317e-10  1.49051739e-31]
 [ 1.72830666e-09 -9.97838317e-10 -1.49051739e-31]]
stress =  [ 1.37208015e-11  1.37208015e-11 -8.04185857e-11 -3.67455417e-34
 -6.36451451e-34 -3.01724491e-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