[Pw_forum] hybrid functional

"Valentina Dellacà C.R.F. S.C.p.A." valentina.dellaca at tirocinanti.crf.it
Tue Apr 9 10:05:51 CEST 2013


Hi,
I am a Quantum Espresso beginner user, and I am simulating the Ta2O5 
structure, with the employment of the hybrid functional PBE0. I have 
some questions :

- if I choose a k-point grid not in automatic, how should I pick the 
nqx1,2,3? Is there a rule?
- when one wishes to have informations (ex. plot) about the density of 
states from the scf run, how should I proceed?

Thank you,
regards
Valentina
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