element(s):
['Zr']
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:
['3.232', '1.6019183']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Zr']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[3.232, 0, 0], [-1.616, 2.7989941050313, 0], [0, 0, 5.1774]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:05:03      -41.616515        71.222010
BFGS:    1 16:05:03      -47.595327        36.406680
BFGS:    2 16:05:03      -50.153893        14.168633
BFGS:    3 16:05:03      -50.762263         4.959286
BFGS:    4 16:05:03      -50.808846         1.552154
BFGS:    5 16:05:03      -50.827343         0.548762
BFGS:    6 16:05:03      -50.828637         0.019613
BFGS:    7 16:05:03      -50.828639         0.000237
BFGS:    8 16:05:03      -50.828639         0.000001
BFGS:    9 16:05:03      -50.828639         0.000000
BFGS:   10 16:05:03      -50.828639         0.000000
Minimization converged after 10 steps.
Maximum force component: 1.8271268818249124e-31 eV/Angstrom
Maximum stress component: 4.797272193844498e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Zr', 'Zr']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[3.4039759732727917, -7.501851254468337e-18, 3.902272222384467e-37], [-1.7019879866363958, 2.9479296667260972, 5.746671710564393e-37], [-3.838985915995581e-35, -7.861447229836219e-35, 5.55878037225236]])
forces =  [[-1.11885982e-31  2.46579882e-49  1.82712688e-31]
 [-1.11885982e-31  2.46579882e-49 -1.82712688e-31]]
stress =  [-2.59392921e-12 -2.59392921e-12 -4.79727219e-12  1.60465822e-32
  6.94837393e-33 -6.30810262e-29]
energy per atom =  -25.414319514283658
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0