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 15:39:33       -1.533823         1.112525
BFGS:    1 15:39:33       -1.586366         1.134337
BFGS:    2 15:39:33       -1.754558         1.167694
BFGS:    3 15:39:33       -1.920374         1.132317
BFGS:    4 15:39:33       -2.069167         0.981129
BFGS:    5 15:39:33       -2.176529         0.624377
BFGS:    6 15:39:33       -2.206209         0.237343
BFGS:    7 15:39:33       -2.208741         0.135948
BFGS:    8 15:39:33       -2.209053         0.092314
BFGS:    9 15:39:33       -2.209392         0.048319
BFGS:   10 15:39:33       -2.209593         0.030318
BFGS:   11 15:39:33       -2.209653         0.007226
BFGS:   12 15:39:33       -2.209657         0.001245
BFGS:   13 15:39:33       -2.209657         0.000078
BFGS:   14 15:39:33       -2.209657         0.000003
BFGS:   15 15:39:33       -2.209657         0.000000
BFGS:   16 15:39:33       -2.209657         0.000000
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