EPW Forum

Dear moderator,

Are there any rule of thumb in assigning the proj(:) parameter?
In the EPW documentation, it is mentioned that, a simple solution is "proj(1) = 'random' "
If I assigned proj(1)='random' , will it effects my final results?

Thanks

Best regards
Yeoh KH
Department of Electrical and Electronics Engineering
UTAR, Malaysia

Dear Yeoh,

You can assign them based on their atomic nature of the valence electrons.

For example

S:p
S:s

for sulphur or based on the chemical intuition if you know the bond (e.g. sp bonds etc ...).

You might want to look into the Wannier90 doc for more info : http://www.wannier.org/user_guide.html

Sam

Dear Dr Sponce,

Thank you so much for your reply.

Best regards
Yeoh