[Pw_forum] PAW orthonormality and obtaining S|psi>

[Holzwarth, Natalie]

Dear Henry,
       I don't know how to output the full PAW wavefunctions in quantum
espresso.  Did you want to evaluate ithem on a grid of real space points?
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?    It could be that  this existent code could be modified for your
purposes??  Hopefully someone else might have a better answer.
Sincerely, Natalie


N. A. W. Holzwarth                                       email:
natalie at wfu.edu
Department of Physics                                  web:
http://www.wfu.edu/~natalie
Wake Forest University                                 phone:
1-336-758-5510
Winston-Salem, NC 27109 USA                     office: Rm. 300 Olin
Physical Lab

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

> Thank you Natalie,
>
> I've already used projwfc.x for these systems without the 'pawproj'
> option; I didn't realize I was doing this incorrectly! I'll definitely
> make this correction...
> I am still interested in obtaining the wavefunctions however. How do I
> go about getting the "correct" wavefunctions for the PAW method?
>
> Thank you again,
> Hank Seeley
>
>
> On 2016/04/16 07:21, Holzwarth, Natalie wrote:
> > Dear Henry,
> >       In the PAW method, the atomic pseudo basis functions are not
> > designed to be orthogonal to each other, but  there is a "dual
> > relationship" <p_i|\tilde{\psi}_j>=\delta_{ij} with the projector
> > function p_i.   One can use the projector function to estimate the
> > charge associated with an atomic site within the augmentation sphere
> > about that site.   (Some notes are enclosed about this in case you are
> > interested.  The main equations are correct, but the programming
> > details are no longer true.)    Paolo Giannozzi programmed this into
> > quantum espresso in version 5.3.0.    Perhaps this might suite your
> > needs??   In order to use it you need to use &projwfc:
> >
> >   &projwfc
> >     pawproj= .true. ,   << new option
> >     outdir='$outd/',     << old options; change as appropriate
> >     prefix='$label',
> >     filpdos='pdos',
> >     Emin=-25.0, Emax=25.0, DeltaE=0.01,
> >     ngauss=0,  degauss=0.01
> > /
> >
> > Sincerely, Natalie Holzwarth
> >
> > N. A. W. Holzwarth                                       email:
> > natalie at wfu.edu
> > Department of Physics                                  web:
> > http://www.wfu.edu/~natalie
> > Wake Forest University                                 phone:
> > 1-336-758-5510
> > Winston-Salem, NC 27109 USA                     office: Rm. 300 Olin
> > Physical Lab
> >
> > On Fri, Apr 15, 2016 at 8:02 PM, Henry J Seeley <hseeley at uoregon.edu>
> > wrote:
> >
> >> Hello all,
> >>
> >> I'm currently trying to use Quantum Espresso to generate the
> >> eigenfunctions for bulk and slab systems of PbS, which I then plan
> >> on projecting onto one another to determine the relative surface or
> >> bulk character of specific slab states. I've generated my sample
> >> systems and have run the scf/nscf calculations, but I've hit some
> >> trouble with the eigenvectors obtained from 'pw_export.x'. I have a
> >> couple questions that I hope some of you may be able to answer. Of
> >> course all my input files will be attached.
> >>
> >> To my surprise I found that different eigenstates of the same system
> >> are NOT orthonormal (<psi_i|psi_i> ~= 0.75, abs(<psi_i|psi_j>) ~=
> >> 0.15). I've done some searching and determined this may have to do
> >> with the PAW psuedo-potentials I am using. Is the PAW method the
> >> problem here?
> >>
> >> In trying to troubleshoot this, I found that eigenstate
> >> orthonormality may be obtained by including the 'uspp_spsi = .TRUE.'
> >> option in the 'pw_export.x' input file, which produces S|psi>, which
> >> is orthonormal by <psi_i|S|psi_j>. Is this correct? If so, how can I
> >> project the two different systems on one another (bulk/slab), i.e.
> >> which system's eigenvector gets the 'S'?
> >>
> >> Finally (and sorry for all the questions at once), I've tried using
> >> the 'uspp_spsi = .TRUE.' option for both the bulk and slab systems,
> >> but I receive an error message for the bulk (but not the slab!):
> >>
> >> *** glibc detected *** pw_export.x: malloc(): memory corruption:
> >> 0x0000000002b3a650 ***
> >>
> >> This occurs right as pw_export.x tries to produce the S|psi> files.
> >> I'm at a loss, and cannot proceed to troubleshoot this by myself any
> >> further. Does anyone have any insight into:
> >> (A) Whether I'm even taking the right approach, or (B) Why I could
> >> be getting this error for the bulk system but not the slab?
> >>
> >> Thank you all for your time,
> >> Hank Seeley
> >> University of Oregon, Chemistry Dept.
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160416/5efae347/attachment.html>