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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