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 09:47:51      -36.293323        1.4472
BFGS:    1 09:47:51      -36.357073        1.3154
BFGS:    2 09:47:51      -36.490124        1.0462
BFGS:    3 09:47:51      -36.600864        0.8034
BFGS:    4 09:47:51      -36.691524        0.6374
BFGS:    5 09:47:51      -36.761080        0.4519
BFGS:    6 09:47:51      -36.806882        0.2689
BFGS:    7 09:47:51      -36.824827        0.1173
BFGS:    8 09:47:51      -36.825567        0.0624
BFGS:    9 09:47:51      -36.825896        0.0261
BFGS:   10 09:47:51      -36.825913        0.0258
BFGS:   11 09:47:51      -36.826068        0.0082
BFGS:   12 09:47:51      -36.826076        0.0027
BFGS:   13 09:47:51      -36.826076        0.0001
BFGS:   14 09:47:51      -36.826076        0.0000
BFGS:   15 09:47:51      -36.826076        0.0000
BFGS:   16 09:47:51      -36.826076        0.0000
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