Hi all,
I am having trouble with LCALCPOL calculating the macroscopic polarization for low (although non-zero) band gap materials. The strange thing is that it won't even print an error in the OUTCAR.
One odd thing is that the older routine set with LBERRY will indeed calculate the polarization for some of those materials for which LCALCPOL does not do anything, or print an error if it can - i.e. if LDA is predicting a metallic state.
Therefore, I have been using LBERRY for the calculation of the polarization in LDA. However, with HF-type calculations LBERRY does not work: VASP's execution stops when IBZKPT_HF tries to generate the kmesh for the exchange kernel.
So I have two questions:
(1) Is it possible to force LCALCPOL to calculate the polarization for low band gap materials or at least print an error?
(2) Is there a way to use the LBERRY option with hybrid-type calculations?
I am particularly interested in (2).
Thanks
LCALCPOL won't work for low band gap materials
Moderators: Global Moderator, Moderator
-
hipertrofia
- Newbie
- Posts: 27
- Joined: Mon Mar 07, 2011 5:24 pm
- License Nr.: 5-216
- Location: Espoo, Finland
LCALCPOL won't work for low band gap materials
Last edited by hipertrofia on Tue Mar 27, 2012 2:52 pm, edited 1 time in total.
-
support_vasp
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: LCALCPOL won't work for low band gap materials
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
Best wishes,
VASP