[Pw_forum] Tetrahedra occupations not provided for DOS.

B S Bhushan ecebhushan at gmail.com
Wed May 24 06:40:07 CEST 2017


Dear QE experts,

I have extracted DOS of a 50 atom graphene system.
While performing SCF I have considered occupations=smearing, smearing=mv,
degauss=0.005.
However, while performing "NSCF", I forgot to change the occupations to
Tetrahedra and left the occupations option same as in SCF
(occupations=smearing, smearing=mv, degauss=0.005).

My doubt is, Is it OK to have non-tetrahedra occupations for NSCF ?.
Can I proceed to further calculations on the basis of obtained DOS for this
system?

Thank you very much giving your precious time.

your's sincerely,
B S Bhushan
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