@bhabya Respected Mr. Sahoo,
> > how can one give the k points in nscf calculation (band structure ) of > tetragonal phase (B10) > If by this you mean selection of kpoints along a path in the Brillouin zone(generally connecting the symmetry points), I would suggest two options: 1. Use XCrysden (http://www.xcrysden.org/XCrySDen.html) . It has an option for generating kpoints. 2. Write ur own recipe in your favourite language :D ... its fairly simple. Make sure the format is consistent with that used in pwscf. PS: Its a suggestion that you start your mail with a polite address to the community... just a suggestion... chill Sincerely, Sreekar Guddeti Undergraduate (5th year) Engineering Physics IIT Bombay India -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110827/2b4f2a90/attachment.htm
