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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