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

Mohamed Safy msafy505 at gmail.com
Fri Nov 30 19:15:15 CET 2018

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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