[QE-users] Adsorption of Cations and Anions on Metal-organic frameworks (MOF)

[Mohamed Safy]

Dear  Stefano
Many thanks for you reply.
I am tried to calculate the energy of isolated ion (the ion which was
absorbed in the pore of MOF) so I used *assume_isolated = 'mt' for energy
calculation of Ion.  **assume_isolated = *'makov-payne' can be applied only
for cubic lactic and my systems are not cubic. If this correction is that
you meant but you can give me some clarifications If I misunderstood you.

Thanks

On Sat, 1 Dec 2018 at 09:34, Stefano de Gironcoli <degironc at sissa.it> wrote:

> assume_isolated is an option that applies to a molecule or a cluster
> surrounded by vacuum.
>
> Does not work for a defect inside a solid.
>
> one could estimate the correction in  a way similar to the Makov-Payne
> method scaling the MP correction with the MOF dielectric constant. MP is a
> correction only to the energy so the density and potential are not affected.
>
> stefano
> On 30/11/18 19:15, Mohamed Safy wrote:
>
> Dear QE users
> I am trying to study the adsorption if some Cations and Anions on the pore
> of Metal-organic frameworks (MOF). I relaxed the cell which contains the
> ion and added tot_charge=1 or tot_charge=-1 for the cell containing
> cation and anion. I took the optimized coordinates of the complex, MOF and
> ion and performed scf calculations with higher *ecutwfc *and denser
> K-points. I added the  tot_charge keyword as follow:
> tot_charge = 1 for the complex
> tot_charge =1 for the ion  *i add **assume_isolated = 'mt'*
> removed the keyword for the MOF.
> I calculate the adsorption energy as follow:
> E_Adsorbtion= EComplex - EMOF - Eadsorbate
> but I found an overestimated binding energy for my calculations.
> any advice or suggestions, please
> Thanks in Advance
>
>
>
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