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 14:47:46      -28.103911       14.4539
BFGS:    1 14:47:46      -30.019770       11.8457
BFGS:    2 14:47:46      -31.281643        6.6346
BFGS:    3 14:47:46      -31.611360        2.5946
BFGS:    4 14:47:46      -31.641351        0.6227
BFGS:    5 14:47:46      -31.642879        0.0598
BFGS:    6 14:47:46      -31.642893        0.0328
BFGS:    7 14:47:46      -31.642902        0.0001
BFGS:    8 14:47:46      -31.642902        0.0000
BFGS:    9 14:47:46      -31.642902        0.0000
BFGS:   10 14:47:46      -31.642902        0.0000
Minimization converged after 10 steps.
Maximum force component: 5.611875059339223e-32 eV/Angstrom
Maximum stress component: 3.034947530046633e-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([[4.182016707656344, -1.1139494386628798e-17, 1.9188654873810252e-37], [-2.091008353828172, 3.6217327078813546, 3.4785976838317787e-37], [2.2067220208359314e-36, -1.4893486926174032e-34, 6.82934091588211]])
forces =  [[ 1.07390283e-33 -1.86005426e-33  5.61187506e-32]
 [-2.63106193e-32  3.06908953e-32 -5.61187506e-32]]
stress =  [ 3.03494753e-12  3.03494753e-12  2.29250932e-12 -1.70676061e-46
 -8.30401030e-47  2.59871186e-28]
energy per atom =  -15.821450942621127
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0