element(s):
['Ba']
AFLOW prototype label:
A_hP2_194_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.4642', '1.6428923']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ba']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[4.4642, 0, 0], [-2.2321, 3.8661106075745, 0], [0, 0, 7.3342]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:01:32      -28.103911        14.453907
BFGS:    1 17:01:32      -30.019770        11.845724
BFGS:    2 17:01:32      -31.281643         6.634557
BFGS:    3 17:01:32      -31.611360         2.594557
BFGS:    4 17:01:32      -31.641351         0.622703
BFGS:    5 17:01:32      -31.642879         0.059843
BFGS:    6 17:01:32      -31.642893         0.032832
BFGS:    7 17:01:32      -31.642902         0.000114
BFGS:    8 17:01:32      -31.642902         0.000002
BFGS:    9 17:01:32      -31.642902         0.000000
BFGS:   10 17:01:32      -31.642902         0.000000
Minimization converged after 10 steps.
Maximum force component: 4.489500047471378e-31 eV/Angstrom
Maximum stress component: 3.035936862884455e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ba', 'Ba']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[4.182016707656345, -3.331260815936754e-17, 3.088154937240741e-37], [-2.0910083538281725, 3.621732707881356, 5.017226367347098e-37], [-1.4153135223904802e-36, 6.591476608994141e-35, 6.829340915882108]])
forces =  [[-8.59122262e-33  4.46413022e-32 -4.48950005e-31]
 [ 8.59122262e-33 -4.46413022e-32  4.48950005e-31]]
stress =  [ 3.03593686e-12  3.03593686e-12  2.29106707e-12 -2.65781042e-33
  3.75660627e-47  8.59619718e-28]
energy per atom =  -15.821450942621123
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0