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

[Stefano de Gironcoli]

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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