[Sax-project-users] band structure
kazempoor at ph.iut.ac.ir
kazempoor at ph.iut.ac.ir
Tue Aug 25 10:40:02 CEST 2009
Hi
Is sax code able to do quasi particle band structure and then plot it? How? I ask this question because I want to run a vacancy in supercell with GW method to how the vacancy induced level does change.
Another question:in GW_QP file in example3, the energy eigenvalue are listed for each kpoint in pw.in. Can we give the path(for band structure) in pw.in or we have to only use regular kmesh in irreducible BZ? and where can I find the total energy after doing GW?
and in example 3 you use from shifted and unshifted kpoint? why? is just trick or because the si has indirect gap?
if we want to do quasiparticle calculation for materials with direct gap, the unshifted scf is enough or not?
thanks a lot
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