[Pw_forum] How to calculate charged system binding energy?

[Bahadır salmankurt]

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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