Has dipole correction energy been added to total energy?

Queries about input and output files, running specific calculations, etc.


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VASP001
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Has dipole correction energy been added to total energy?

#1 Post by VASP001 » Wed Jun 08, 2011 4:40 pm

Dear advanced vasp users:

I have some questions about dipole correction, as follows.

I do two calculations about H2 desorption from MgH2(110) surface. The surface is neutral.

--------------------

Calculation 1: without dipole correction.

I get following energies in OUTCAR:

free energy TOTEN = -418.81978624 eV
energy without entropy = -418.81978624 energy(sigma->0) = -418.81978624

--------------------

Calculation 2: with dipole correction:.

The parameters are same as calculation 1, together with dipole correction parameters, IDIPOL = 3, LDIPOL = T. The vacuum direction of surface is Z, so I use IDIPOL = 3.

I get following energies in OUTCAR:

DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.292950 electrons x Angstroem
Tr[quadrupol] -5119.037522

energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001889 eV
added-field ion interaction 3.813070 eV (added to PSCEN)

free energy TOTEN = -418.81706983 eV
energy without entropy = -418.81706983 energy(sigma->0) = -418.81706983

--------------------

My questions are as follows:

(1) In calculation 2 with dipole correction, "dipole correction energy" is "dipol+quadrupol energy correction" or not? If not, which term is "dipole correction energy" ?

(2) Has "dipole correction energy" been added to the total energy { energy(sigma->0) =-418.81706983 } ?

That is to say, with dipole correction, the total energy is { energy(sigma->0) } or { energy(sigma->0) + dipol+quadrupol energy correction } ?

<span class='smallblacktext'>[ Edited ]</span>
Last edited by VASP001 on Wed Jun 08, 2011 4:40 pm, edited 1 time in total.

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Re: Has dipole correction energy been added to total energy?

#2 Post by support_vasp » Thu Sep 12, 2024 8:28 am

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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