[Pw_forum] PAW orthonormality and obtaining S|psi>

[Henry J Seeley]

Thank you Natalie,

I'll look into plotpaw, but I need to obtain the wavefunctions for 
specific states for my projections.

-Hank Seeley


On 2016/04/16 13:43, Holzwarth, Natalie wrote:
> 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
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum