---------- Forwarded message ---------- From: marziyeh khodadad <[email protected]> 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 _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121203/f7eefa82/attachment-0001.html
