[Pw_forum] Relationship between pseudo-charge and wave function

Lee Ho-Sik hslee at phya.snu.ac.kr
Fri Jun 13 04:02:31 CEST 2003

Dear Paolo,

I used "normal" (pw.x) code and ultrasoft PP in my calculation. Because
my system contains carbons and hydrogens only, it can be a faster method
to do the calculation again with norm-conserving PPs. However, I think it
is meaningful to figure out gamma point wavefunction with ultrasoft
PPs,too. Could you add the routine in pp.x? I think some people need such
a function.

Sincerely yours,


On Thu, 12 Jun 2003, Paolo Giannozzi wrote:

> Hi
> > I want to figure out wave functions with gamma point. 
> > [...] Could give me an advise or a reference for it?
> I am not sure I understand your problem. Do you want to plot
> wavefunctions obtained with the Gamma-only code (pwg.x) ? 
> or to plot wavefunctions at Gamma obtained with the "normal"
> (pw.x) code ? Are there ultrasoft PP in your calculation or not?
> Paolo

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