[Pw_forum] PAW orthonormality and obtaining S|psi>

[Paolo Giannozzi]

On Mon, Apr 18, 2016 at 5:59 PM, Henry J Seeley <hseeley at uoregon.edu> wrote:

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?
>

presumably, the "smooth" part only, expanded into plane waves

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


maybe: the difference between the "full" and "smooth" wavefunctions should
be relatively "atomic-like"


> Modifying the existing 'pp.x' code to give only the wavefunctions sounds
> beyond my ability level; I am very unfamiliar with fortran.


fortran is the least of your problems. Really: fortran is trivial
(especially compared to physics). Figuring out where are the quantities you
need, and all the factors and units and other details that you have to know
before you get the result right, is less trivial.

Paolo


> 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
> >
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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