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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121203/48afb463/attachment.html
