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USe of LDIPOL

Posted: Wed Aug 21, 2013 4:58 pm
by simha
Hi

I am calculating a system with water molecules on the surface. The slab is asymmetric and I used IDIPOL=3 and LDIPOL=T.

I notice that if I use :

1) IDIPOL=3
LDIPOL=T

dipol+quadrupol energy correction -0.060601 eV
E0= -.13517174E+04

2) IDIPOL=3
LDIPOL=F
dipol+quadrupol energy correction 0.345834 eV
E0= -.13515147E+04

I am confused about the total energy and which is to be cosidered correct. Since, with LDIPOL=T I understand that correction to the potential and forces is done and it also goes through the self consistent loop.

I have seen the previous posts about the same issue but the links referred there do not work any more.

I will be thankful if someone can share there idea on this issue.

thank you
Narasimham

Re: USe of LDIPOL

Posted: Thu Sep 12, 2024 8:39 am
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.

Best wishes,

VASP