[ase-users] issues in BFGS optimizer

[Ask Hjorth Larsen]

Hi,


Am Di., 27. Nov. 2018 um 17:47 Uhr schrieb GENG SUN via ase-users
<ase-users at listserv.fysik.dtu.dk>:
>
> 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.

Please include full scripts and outputs which show the problem.

Best regards
Ask

>
> Best Regards,
>
> Geng
>
>
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