[Pw_forum] DOS calculation

[marziyeh khodadad]

---------- Forwarded message ----------
From: marziyeh khodadad <khodadadmarziyeh at gmail.com>
Date: Mon, Dec 3, 2012 at 2:13 PM
Subject: [Pw_forum] (no subject)
To: Pw_forum at pwscf.org


Dear All,
i study on SiC bundle nanotubes, the bundle nanotube is semi-conductor. i
have a problem in DOS input file,
 for Dos calculation, i have chosen smearing for occupation in input scf
and nscf files. but after calculation the DOS showed a wrong value of gap.
 then i repeated calculations with tetrahedra for occupation in input scf
and nscf files, the value of the gap was true but the fermi energy changed
a lot.
 next with smearing for occupation in input scf  file  but   tetrahedra
occupation in input nscf file, the gap and the fermi energy in DOS were
true.
i want to know it is correct to perform the calculations of scf and nscf
with different occupations or not?

with regards,

Khodadad


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