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

Paolo Giannozzi giannozz at democritos.it
Thu Aug 21 11:50:54 CEST 2008

stewart at cnf.cornell.edu wrote:

> 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. 

projwfc uses only atomic (pseudo-)orbitals contained in the
pseudopotential file(s). Maybe this should be explicitly stated

Paolo Giannozzi, Democritos and University of Udine, Italy

More information about the users mailing list