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 16:25:30      -81.420673        65.827304
BFGS:    1 16:25:30      -89.777600        46.306594
BFGS:    2 16:25:30      -95.498821        30.564952
BFGS:    3 16:25:30      -99.106469        18.015548
BFGS:    4 16:25:30     -101.033073         8.061587
BFGS:    5 16:25:30     -101.605016         1.565914
BFGS:    6 16:25:30     -101.630451         0.182171
BFGS:    7 16:25:30     -101.630811         0.004904
BFGS:    8 16:25:31     -101.630812         0.000016
BFGS:    9 16:25:31     -101.630812         0.000000
Minimization converged after 9 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 5.3636750084492105e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Zr', 'Zr', 'Zr', 'Zr']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 2.00058243e-35]]
cellpar =  Cell([[4.813423124364753, 1.6318120400569655e-32, 3.5190439975415026e-33], [1.7584935950297986e-32, 4.813423124364753, 8.643971593893798e-19], [1.6267217666526387e-33, 8.643971593893812e-19, 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  2.24436497e-27
  8.86668192e-35 -4.65738359e-51]
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