[ase-users] Vasp calculator SCF convergence

[GENG SUN]

Hello everyone,

I am wondering in the current Vasp calculator,  is there a good way to add
an option, which can throw an Exception when SCF is not converged?
This option can be useful when I would like to generate a lot of
structures, and I want to make sure energies of all the structure are
correct. Otherwise, the OUTCAR is overwriten and the information of
convergence is lost.

I check the code, and I found there is a self.read_convergece() after the
VASP calculations. While it seems that the code did nothing even the SCF is
not converged.

It might be good to add some code there, but I am not sure whether it will
mess up other parts.

So, does anyone know a better way to add this function?

Thank you very much.

Best Wishes,

Geng
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