element(s):
['Zr']
AFLOW prototype label:
A_cF4_225_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.5286']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Zr']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[4.5286, 0, 0], [0, 4.5286, 0], [0, 0, 4.5286]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:38:35      -81.420673        65.827304
BFGS:    1 15:38:35      -89.777600        46.306594
BFGS:    2 15:38:35      -95.498821        30.564952
BFGS:    3 15:38:35      -99.106469        18.015548
BFGS:    4 15:38:35     -101.033073         8.061587
BFGS:    5 15:38:35     -101.605016         1.565914
BFGS:    6 15:38:35     -101.630451         0.182171
BFGS:    7 15:38:35     -101.630811         0.004904
BFGS:    8 15:38:35     -101.630812         0.000016
BFGS:    9 15:38:35     -101.630812         0.000000
Minimization converged after 9 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 5.363675008449214e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Zr', 'Zr', 'Zr', 'Zr']
basis =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]]
cellpar =  Cell([[4.813423124364753, 1.8103637993740802e-32, 1.1600655450126546e-34], [2.1433578514717825e-32, 4.813423124364753, 8.859279393735863e-18], [4.69092979562446e-33, 8.859279393735859e-18, 4.813423124364753]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-5.36367501e-11 -5.36367501e-11 -5.36367501e-11 -1.93631087e-27
  1.00393717e-59  1.40191434e-59]
energy per atom =  -25.407702908579935
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0