[Pw_forum] projwfc problem: sum of pdos doesn't match total dos

Lazaro Calderin calderin at physics.queensu.ca
Wed Aug 20 18:28:47 CEST 2008

Hi Derek,

> You raise an important point that I perhaps missed with the projwfc 
> implementation.  If projwfc can only map back to the orbitals provided in 
> the pseudopotential (2s 2p), then this will limit its usefulness for 
> determining the orbital character of higher energy conduction bands. 

What about regenerating the pseudopotential with the same configuration
for the s and p channels as the original and including a d-channel ?
You could then use projwfc to get projection on the d-orbitals.

Bye, Lazaro

Lazaro Calderin                        
Department of Physics
Queen's University, Kingston, Ontario, Canada        
E-mails: calderin at physics.queensu.ca

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