Dear Dhirendra, which information do you need exactly for silicon. Only the bandstructure which is near the experiment? Sure, due to the connection of the hamiltonian/Eigenvalues to charge density AND wavefunctions a nscf calculation won’t do the trick, but I am pretty sure that a „dense“ scf-calculation with paths you need for a bandstructure will work out. Otherwise maybe even a simple sp3s* tight-binding calculation will be enough for your needs - it works quite well for Si. I have no idea, what you did with the Wannier functions - usually you need proper Eigenvalues (in your case the HSE bandstructure) where you map onto. Building a Wannier-based Hamiltonian from LDA/GGA Eigenvalues won’t give a leap forward.
bests Nicki -------------------------------------------------------- Nicki Frank Hinsche, Dr. rer. nat. Institute of physics - Theoretical physics, Martin-Luther-University Halle-Wittenberg, Von-Seckendorff-Platz 1, Room 1.07 D-06120 Halle/Saale, Germany Tel.: ++49 345 5525460 -------------------------------------------------------- > Am 17.05.2015 um 12:00 schrieb [email protected]: > > Date: Sun, 17 May 2015 05:29:29 +0530 > From: DHIRENDRA VAIDYA <[email protected] > <mailto:[email protected]>> > Subject: [Pw_forum] Si Bandstructure in HSE: Wannier90 > To: PWSCF Forum <[email protected] <mailto:[email protected]>> > Message-ID: > <CAJLtapV=mb6tdgfej9o8pkoj0fzxmo7pxjjh8auwyasz-k7...@mail.gmail.com > <mailto:CAJLtapV=mb6tdgfej9o8pkoj0fzxmo7pxjjh8auwyasz-k7...@mail.gmail.com>> > Content-Type: text/plain; charset="utf-8" > > Hi, > > So far PWSCF provides little help in Silicon bandstructure using HSE. But > from PWSCF forum it is clear to me now that in HSE nscf calculations cannot > be performed. The VASP method of zero weights on KPOINTS doesn't work due > to an error ' k+q is not an s*k'. I had some success in using Wannier90 as > post processing tool. Is it the right way to obtain the bandstructure of Si? > > -- > -- > Dhirendra
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
