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IONIC contribution to dielectric tensor and NSW

Posted: Wed Dec 26, 2012 7:35 pm
by bmalone
The past couple of days I have been unable to calculate the IONIC contribution to the dielectric tensor within VASP. I could calculate the dielectric tensor with no problem, but just could never get the IONIC contribution.

The manual, wiki, and forum posts suggest to use IBRION=7 or IBRION=8, along with LEPSILON=.TRUE. However, what is not clear is that NSW should apparently be set to 1 in order for this calculation to proceed. Explicitly setting NSW=0 in the INCAR file, which I figured would make no difference since the documentation says that NSW=0 by default, will cause the IONIC contribution to not be calculated.

Thought I would mention this for others who are running into this as well since it took me a number of substitutions in my INCAR file to try to figure out what the offending flag was. Perhaps the documentation should note that 0 isn't the default for NSW in all cases.
<span class='smallblacktext'>[ Edited ]</span>

Re: IONIC contribution to dielectric tensor and NSW

Posted: Tue Sep 10, 2024 2:25 pm
by support_vasp

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.

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