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 14:16:59      -41.616515        71.222010
BFGS:    1 14:16:59      -47.595327        36.406680
BFGS:    2 14:16:59      -50.153893        14.168633
BFGS:    3 14:16:59      -50.762263         4.959286
BFGS:    4 14:16:59      -50.808846         1.552154
BFGS:    5 14:16:59      -50.827343         0.548762
BFGS:    6 14:16:59      -50.828637         0.019613
BFGS:    7 14:16:59      -50.828639         0.000237
BFGS:    8 14:16:59      -50.828639         0.000001
BFGS:    9 14:16:59      -50.828639         0.000000
BFGS:   10 14:16:59      -50.828639         0.000000
Minimization converged after 10 steps.
Maximum force component: 1.46170150545993e-30 eV/Angstrom
Maximum stress component: 4.797930156466837e-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, -1.702811373581064e-17, -3.4626789842538675e-35], [-1.7019879866363958, 2.9479296667260972, -2.81863683276927e-36], [3.3377894702752474e-34, -2.9689490461047508e-34, 5.55878037225236]])
forces =  [[ 3.91600937e-31 -1.93792205e-31  1.46170151e-30]
 [-3.63629441e-31  1.45344154e-31 -1.46170151e-30]]
stress =  [-2.59353251e-12 -2.59353251e-12 -4.79793016e-12  6.29587902e-45
 -1.73709348e-33 -5.82956645e-28]
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