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, there is a trick to
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 you
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 addition