Band decomposed charge density

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saubanere · #1 Post by **saubanere** » Thu Mar 11, 2010 2:51 pm

By using the flags LPARD = .TRUE. and LSEPB = .TRUE. , in principle, one can get the charge density for every band (calculated separately) and writing in an output file PARCHG.nb.kpts and also for empty band. Does it mean that the data contain in all PARCHAR file are the norm of the KS band ( \Sum_{k} ||\Psy^KS||^2) for empty band and the norm of KS band multiply by the occupation number ( occupation_number* \Sum_{k} ||\Psy^KS||^2 ) for occupied band ?

#2 Post by **admin** » Thu Mar 11, 2010 4:28 pm

the occupation numbers are set to 1, this is done to be able to show the orbital character of empty states as well.

saubanere · #3 Post by **saubanere** » Mon Mar 15, 2010 8:06 pm

thank you very much for your really quick responce,
Best Regards,
Matthieu