[Pw_forum] projwfc problem: sum of pdos doesn't match total dos
calderin at physics.queensu.ca
Wed Aug 20 18:28:47 CEST 2008
> 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.
Department of Physics
Queen's University, Kingston, Ontario, Canada
E-mails: calderin at physics.queensu.ca
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