[Pw_forum] PAW orthonormality and obtaining S|psi>

[Henry J Seeley]

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