[ase-users] Vibrational calculation with VASP/ASE

[John Kitchin]

I thought of a way you could achieve what you asked for in this email. You
can subclass the Vasp calculator, and add whatever post analysis you want.
Here is an example of doing that, where I added code to parse the OUTCAR
and count the number of ionic and electronic iterations. A warning message
is printed if the max in either case is reached. You could make an
exception get raised instead.

http://jkitchin.github.com/blog/2013/02/19/Subclassing-an-ase.calculators.vasp-calculator-to-do-post-analysis/

I hope that helps!

j

------------------------------
>
> Message: 2
> Date: Fri, 15 Feb 2013 20:50:29 -0500
> From: John Kitchin <jkitchin at andrew.cmu.edu>
> Subject: Re: [ase-users] ase-users Digest, Vol 56, Issue 18
> To: ase-users at listserv.fysik.dtu.dk
> Message-ID:
>         <
> CAJ51ETpT+-Zbq5vko8aVXVprR7Uzc1-d+QkLf3kFTT-PqSPjhA at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> >
> > 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
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20130215/8a6b5d9d/attachment-0001.html
>
> ------------------------------
>
> _______________________________________________
> ase-users mailing list
> ase-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>
> End of ase-users Digest, Vol 56, Issue 20
> *****************************************
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20130219/7cd07d04/attachment.html>