element(s):
['Ca']
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:
['3.8897', '1.6595367']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[3.8897, 0, 0], [-1.94485, 3.3685790131003, 0], [0, 0, 6.4551]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:47:46       -1.533823        1.1125
BFGS:    1 14:47:46       -1.586366        1.1343
BFGS:    2 14:47:46       -1.754558        1.1677
BFGS:    3 14:47:46       -1.920374        1.1323
BFGS:    4 14:47:46       -2.069167        0.9811
BFGS:    5 14:47:46       -2.176529        0.6244
BFGS:    6 14:47:46       -2.206209        0.2373
BFGS:    7 14:47:46       -2.208741        0.1359
BFGS:    8 14:47:46       -2.209053        0.0923
BFGS:    9 14:47:46       -2.209392        0.0483
BFGS:   10 14:47:46       -2.209593        0.0303
BFGS:   11 14:47:46       -2.209653        0.0072
BFGS:   12 14:47:46       -2.209657        0.0012
BFGS:   13 14:47:46       -2.209657        0.0001
BFGS:   14 14:47:46       -2.209657        0.0000
BFGS:   15 14:47:46       -2.209657        0.0000
BFGS:   16 14:47:46       -2.209657        0.0000
Minimization converged after 16 steps.
Maximum force component: 7.032815212275747e-33 eV/Angstrom
Maximum stress component: 2.874749553552419e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[3.4234185312520604, 2.6617994325026912e-17, 7.416084493374825e-36], [-1.7117092656260302, 2.964767415850695, -1.0514816682867067e-35], [1.557319103453138e-36, 3.733086322665816e-35, 5.590530570011571]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-7.03281521e-33 -5.46820185e-50 -1.52350498e-68]]
stress =  [ 1.18975961e-11  1.18975961e-11  2.87474955e-11 -3.09860033e-34
  1.07338664e-34 -7.89891572e-27]
energy per atom =  -1.104828671912193
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0