[Pw_forum] PAW orthonormality and obtaining S|psi>

[Henry J Seeley]

I'm sorry to keep this thread alive so long but I'm confused.
When I use 'pw_export.x' to obtain wavefunctions for my PAW system, what 
is it exactly that is being produced, if it is not the "full" 
wavefunction?
Although these are not the "full" wavefunctions, could I still use them 
to compare the bulk and slab systems by manual projection between the 
two (via Matlab; I have my own code)?
Modifying the existing 'pp.x' code to give only the wavefunctions sounds 
beyond my ability level; I am very unfamiliar with fortran. I appreciate 
the suggestion though, I would like to one day be able to add/modify 
some of the Quantum Espresso code for my own needs, but I don't see 
myself being able to do that for a long time (what you all do is very 
impressive).

Thank you,
Hank Seeley
University of Oregon, Chemistry Department

On 2016/04/17 23:54, Paolo Giannozzi wrote:
> 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
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum