Fatbands in PAW calculations

[ivan_naumov]

Dear Colleagues,

I am trying to plot PAW fatbands for solid hydrogen using the keyword "pawfatbnd". But for the PAW dataset
I use only the contribution with l=0 and m=0 is treated. How can I get the contributions for l>0? Should I
generate a new PAW dataset with increased size of the plane-wave basis?

Thanks,
Ivan Naumov

[amadon]

Dear Ivan,

The fatbands only works for PAW and for angular momenta for which there are projectors. So you need to built
a new PAW dataset with projectors for higher angular momenta (p, d..).

Best regards
Bernard Amadon

[ivan_naumov]

[quote="amadon"]Dear Ivan,

The fatbands only works for PAW and for angular momenta for which there are projectors. So you need to built
a new PAW dataset with projectors for higher angular momenta (p, d..).

Best regards
Bernard Amadon[/quote

Thanks a lot, Bernard!
Ivan