[Pw_forum] superposition

Paolo Giannozzi giannozz at nest.sns.it
Wed Aug 30 10:15:36 CEST 2006

On Wednesday 23 August 2006 10:33, sareh zarei wrote:

> I am trying to plot difference electron density (difference between
> electron density of crystal and superposition of atomic density) but
> I do not know how can I calculate superposition of atomic density .

the pw.x code calculates the superposition of atomic charge densities
(from data in the pseudopotential files) in order to estimate the starting
potential. I think you can perform a non-scf calculation starting from 
atomic charge densities. I am not sure whetrher in this case the charge
density is saved to a file or not. If it isn't, you may need to modify the

Paolo Giannozzi             Phone:   +39/050-509876
DEMOCRITOS and SNS          Fax:     +39/050-563513 
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