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 <[email protected]> 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 > > > > _______________________________________________ > users mailing > [email protected]https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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