[Wien] Error in wien2wannier for spin orbit coupling case

[Niraj Aryal]

Sorry, somehow I did not get the error again. I must have done something
stupid before. I am using intel compiler version 2016.1.150.

However, there is something serious thing I am encountering. When I do
wannier90 calculation after finding case.mmn, case.amn and case.eig (up and
down spins are added using w2waddsp), it gives me negative spread for Omega
I e.g:

         Spreads (Ang^2)       Omega I      = -2549.235637370
        ================       Omega D      =  1558.555122007
                               Omega OD     =  3178.612948567
    Final Spread (Ang^2)       Omega Total  =  2187.932433204

But we know that the spread has to be positive because it is expectation
value of (r- <r>)^2 . I found similar post here:
http://mailman.qe-forge.org/pipermail/wannier/2008-September/000199.html

Since Omega I is only calculated from the case.mmn file, I suspect that
there is some problem in doing so.

I am attaching input file. You are welcome to try this.



On Mon, Jul 4, 2016 at 11:38 AM, Elias Assmann <elias.assmann at gmail.com>
wrote:

> Dear Niraj,
>
> On 07/02/2016 02:57 AM, Niraj Aryal wrote:
> > Thank you Elias. The newer version of w2w ran without giving any
> > errors for test case. I will do more tests and let you know.
>
> Good to hear, and thank you for reporting the compilation error.
>
> > For this, I used the executables from the old SRC_trig directory and
> > they work fine with the new w2w executable.
>
> This should pose no problems, except that there have been some
> bugfixes in write_win_backend.
>
> > write_win_backend.f(292): error #6460: This is not a field name that
> > is defined in the encompassing structure.
>
> L. 292 is the empty line after
>
>     do i=1,inwf%Nproj
>        print fmt_centers, centers(i)
>     end do
>
> I can only assume that the error refers to inwf%Nproj.  This is a bit
> odd because this and other fields of the same structure are used
> throughout that file.  Are there any other errors?  What compiler and
> version are you using?
>
> Also, can you make sure that write_inwf_backend.f is compiled against
> the new util_w2w.F?  For instance, compile it in the wien2wannier
> source directory rather than the Wien2k one (“cd
> wien2wannier/SRC_trig; make write_win_backend”).
>
>
>         Elias
>
> --
> Elias Assmann
> Institute of Theoretical and Computational Physics
> TU Graz                   <https://itp.tugraz.at/>
>
>
>
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-- 
With regards

Niraj Aryal
Grad. Student
Florida State University
Tallahassee, Florida-32304
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