Dear pwscf users, I want to calculate charged system binding energy.
I have been trying to calculate slab + molecule binding energy. For non vdw(van der waals) and vdw interaction(input_dft='vdw-df2'), I got good results. The binding energy with vdw is about 0.62 ev . But When I gave one additional electron charge to the system with tot_charge=-1 , the binding energy with vdw in charged system became about 8 eV. ( By the way, I applied tot_charge=-1 code to slab and molecule individually) Is this energy wrong? Because, also in one electron missing system, the result is the same. Is there any mistake which I made? or What can I do when I want to calculate charged system binding energy with vdw? Best regards, Bahadir
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