[ase-users] issues in BFGS optimizer

[GENG SUN]

Hello everyone,

Recently, I frequently encounter a problem to use BFGS optimizer in ASE
(with VASP calculator).
Firstly, I will see a warning like this:
~/anaconda2/lib/python2.7/site-packages/ase/optimize/bfgs.py:102:
RuntimeWarning: invalid value encountered in divide
  self.H -= np.outer(df, df) / a + np.outer(dg, dg) / b
Although ASE does not stop at this line, it will stop at following VASP
calculation. The reason is that the generated POSCAR contains many "nan"
blocks.

Does anyone know how to get around this problem?
Thank you very much in advance.

Best Regards,

Geng
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