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 16:53:09      -84.705098         6.419598
BFGS:    1 16:53:09      -85.407346         4.121195
BFGS:    2 16:53:09      -85.839536         2.439516
BFGS:    3 16:53:09      -86.042015         0.406997
BFGS:    4 16:53:09      -86.049595         0.041033
BFGS:    5 16:53:09      -86.049652         0.011918
BFGS:    6 16:53:09      -86.049655         0.010806
BFGS:    7 16:53:09      -86.049660         0.002108
BFGS:    8 16:53:09      -86.049660         0.000353
BFGS:    9 16:53:09      -86.049660         0.000013
BFGS:   10 16:53:09      -86.049660         0.000001
BFGS:   11 16:53:09      -86.049660         0.000000
BFGS:   12 16:53:09      -86.049660         0.000000
Minimization converged after 12 steps.
Maximum force component: 5.5503763404471005e-09 eV/Angstrom
Maximum stress component: 1.3253112139824849e-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([[5.992863646896354, 3.092997645183197e-18, -2.8620711006740558e-39], [-2.996431823448177, 5.189972159628497, 1.2350548101675089e-36], [-6.948987260718489e-38, 5.6927421830226655e-36, 4.821039918365015]])
forces =  [[ 4.43206485e-31 -5.97065895e-31 -1.42130478e-67]
 [ 4.92451650e-31 -3.41180511e-31 -8.13316490e-68]
 [-1.05279827e-25 -5.55037634e-09  3.96159366e-32]
 [ 4.80676691e-09  2.77518817e-09  7.92318732e-32]
 [-4.80676691e-09  2.77518817e-09 -7.92318732e-32]
 [ 7.24927404e-25  5.55037634e-09  3.96159366e-32]
 [-4.80676691e-09 -2.77518817e-09 -6.57349177e-46]
 [ 4.80676691e-09 -2.77518817e-09 -5.94239049e-32]]
stress =  [-6.63230173e-11 -6.63230173e-11 -1.32531121e-10  1.05092911e-32
  2.27532827e-33 -6.42950067e-27]
energy per atom =  -10.75620754623482
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0