Re: [Pw_forum] How to calculate charged system binding energy?

Dear Mostafa Y. thanks for the useful informations 2015-07-19 5:29 GMT+03:00 Mostafa Youssef : > Dear Bahadir > > First, charged slabs are problematic because their total energy does not > converge with respect to vacuum thickness. You can test on a simple model. > However,

Re: [Pw_forum] How to calculate charged system binding energy?

Dear Bahadir First, charged slabs are problematic because their total energy does not converge with respect to vacuum thickness. You can test on a simple model. However, there is a trick to go around this by inserting a dopant far a way from the critical reaction zone. For example suppose

[Pw_forum] How to calculate charged system binding energy?

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