Compatibility between IBRION=6 and LEPSILON

Problems running VASP: crashes, internal errors, "wrong" results.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
jzwanzig
Newbie
Newbie
Posts: 3
Joined: Thu Aug 25, 2016 1:25 am
License Nr.: 5-545

Compatibility between IBRION=6 and LEPSILON

#1 Post by jzwanzig » Thu Sep 01, 2016 7:50 pm

Hi,

my understanding from the documentation is that IBRION=6 should be compatible with LEPSILON=.TRUE.; I'd like to use these features together as a simple way to compute the elasto-optic tensor by finite differences. However, when I combine them, the code runs and the elastic tensor is computed correctly but there is no LEPSILON-related output. I'm a bit new to VASP so not too sure at this point how to proceed. Any suggestions would be very welcome.

thanks,
Joe Zwanziger

admin
Administrator
Administrator
Posts: 2921
Joined: Tue Aug 03, 2004 8:18 am
License Nr.: 458

Re: Compatibility between IBRION=6 and LEPSILON

#2 Post by admin » Mon Sep 12, 2016 11:37 am

Thank you for reporting the incompatibility. It will be corrected in the documentation.
LEPSILON=.TRUE. combines with IBRION=8.
When using IBRION=6 you can initialize the calculation of the dielectric tensor
using LCALCEPS=.TRUE.

jzwanzig
Newbie
Newbie
Posts: 3
Joined: Thu Aug 25, 2016 1:25 am
License Nr.: 5-545

Re: Compatibility between IBRION=6 and LEPSILON

#3 Post by jzwanzig » Thu Sep 15, 2016 5:09 pm

Yes, LCALCEPS indeed gives a computation of the dielectric tensor for the original unstrained cell at the beginning of an IBRION=6 run, but does not appear to compute anything for each of the strained cells. Or am I missing something? Thanks--

Post Reply