[ase-users] ase-users Digest, Vol 56, Issue 18

[John Kitchin]

>
> Message: 1
> Date: Wed, 13 Feb 2013 15:38:46 -0600
> From: Arian Ghorbanpour <arian.ghorbanpour at gmail.com>
> Subject: [ase-users] Vibrational calculation with VASP/ASE
> To: ase-users at listserv.fysik.dtu.dk
> Message-ID:
>         <CABE=
> vyo9_q4ozFAd-bVsOPEmdVtO0dc724kScno_F0Z1Gsik6A at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear ASE users,
>
> I'm calculating vibrational frequencies with VASP. The issue I have is that
> in many cases, the electronic configuration optimization exceeds its
> default maximum number of electronic SC steps in between, but the job won't
> stop, finally resulting in imaginary frequencies. Is there any way to
> communicate error message from VASP to ASE so it terminates the
> calculation?
>
> Thanks,
> Arian
>

This is not possible in vasp.py at this point as far as I know. You would
have to monkey patch vasp.py with a function to analyze the calculation
after it is done to check for this condition.

j
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