[ase-users] Vibrational calculation with VASP/ASE

Arian Ghorbanpour arian.ghorbanpour at gmail.com
Wed Feb 13 22:38:46 CET 2013

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?

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20130213/11e0f9fe/attachment.html>

More information about the ase-users mailing list