proj(:) variable

[yeoh]

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

[sponce]

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

[yeoh]

Dear Dr Sponce,

Thank you so much for your reply.

Best regards
Yeoh