[Wannier] Problem in Wannierization of Graphene
anindya at iiita.ac.in
Fri Aug 17 09:07:40 CEST 2018
I am facing some difficulties with the convergence of wannier band
structure of the material 'Graphene'.Although my wannier band structure
looks like DFT band structure but with a small gap at k point,which means
that the convergence is not yet achieved(it is zero band gap material).I
have taken 5 bands for my DFT calculations with 16×16×1 nscf grid.The
number of pannier function is 5 for my case(num_wann=number of bands).I
have a few questions;
1.How can I achieve convergence here?
2.Do I need to add any special parameter apart from
3.I have used proj='C:sp2', do I need to use random proj for convergence?
Thanks and regards,
Indian Institute of Information Technology,Allahabad
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