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:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== 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 13:54:17      -84.705098        6.4196
BFGS:    1 13:54:17      -85.407346        4.1212
BFGS:    2 13:54:17      -85.839536        2.4395
BFGS:    3 13:54:17      -86.042015        0.4070
BFGS:    4 13:54:17      -86.049595        0.0410
BFGS:    5 13:54:17      -86.049652        0.0119
BFGS:    6 13:54:17      -86.049655        0.0108
BFGS:    7 13:54:17      -86.049660        0.0021
BFGS:    8 13:54:17      -86.049660        0.0004
BFGS:    9 13:54:17      -86.049660        0.0000
BFGS:   10 13:54:17      -86.049660        0.0000
BFGS:   11 13:54:17      -86.049660        0.0000
BFGS:   12 13:54:17      -86.049660        0.0000
Minimization converged after 12 steps.
Maximum force component: 5.550336970195107e-09 eV/Angstrom
Maximum stress component: 1.3253217128274574e-10 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      ]
 [0.83002275 0.6600455  0.25      ]
 [0.3399545  0.16997725 0.25      ]
 [0.83002275 0.16997725 0.25      ]
 [0.16997725 0.33995451 0.75      ]
 [0.66004549 0.83002275 0.75      ]
 [0.16997725 0.83002275 0.75      ]]
cellpar =  Cell([[5.992863646896356, 1.0245343748927154e-17, 4.413774666268227e-37], [-2.996431823448178, 5.1899721596285, 1.6932973672528917e-36], [-1.2909499754542296e-36, 1.8193293544154088e-35, 4.821039918365013]])
forces =  [[ 4.43206485e-31 -8.52951278e-32  1.18678370e-69]
 [-9.84903300e-31  5.11770767e-31  1.16194970e-67]
 [ 4.52013742e-26 -5.55033697e-09 -1.58463746e-31]
 [ 4.80673282e-09  2.77516849e-09  1.37746002e-45]
 [-4.80673282e-09  2.77516849e-09 -3.16927493e-31]
 [-4.58791680e-25  5.55033697e-09 -4.75391239e-31]
 [-4.80673282e-09 -2.77516849e-09 -3.16927493e-31]
 [ 4.80673282e-09 -2.77516849e-09  3.16927493e-31]]
stress =  [-6.63201041e-11 -6.63201041e-11 -1.32532171e-10 -3.94098417e-33
  2.27532827e-33  7.83267809e-27]
energy per atom =  -10.756207546234801
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0