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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

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