[Pw_forum] PAW orthonormality and obtaining S|psi>

[Paolo Giannozzi]

On Sat, Apr 16, 2016 at 10:43 PM, Holzwarth, Natalie <natalie at wfu.edu>
wrote:

There is a program called plotpaw.f90 that seems to output the full PAW
> density on a grid of points in real space.    Is this close to what you
> want to do?     In any case, I never used this program and the top says
> "experimental and incomplete program ...".    Perhaps Paolo might clarify
> this?
>

"experimental" because it is not thoroughly tested (but as far as I know it
works), "incomplete" because it only computes the all-electron charge
density on a line of points in real space. One might use code "pp.x" to
plot the PAW charge density in 3D, but a very dense FFT grid is required to
have a decent representation. Extending the codes to wavefunctions
shouldn't be difficult but not straightforward either.

On Sat, Apr 16, 2016 at 12:39 PM, Henry J Seeley <hseeley at uoregon.edu>
wrote:

I've already used projwfc.x for these systems without the 'pawproj'
> option; I didn't realize I was doing this incorrectly!


I do not think it is incorrect (or at least, I hope it isn't), it is just a
different way to project

Paolo
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