[Wien] Error in wien2wannier for spin orbit coupling case

[Niraj Aryal]

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.

However, the compilation of executables in SRC_trig directory gave
problems. This gives me error like:

write_win_backend.f(292): error #6460: This is not a field name that is
defined in the encompassing structure.

For this, I used the executables from the old SRC_trig directory and they
work fine with the new w2w executable.

Thank you again!

On Fri, Jul 1, 2016 at 8:58 AM, Elias Assmann <elias.assmann at gmail.com>
wrote:

> Dear Niraj,
>
> On 06/30/2016 08:04 PM, Niraj Aryal wrote:
> > Dear Elias
> > Thank you for your reply.
> > This is full error message I get when I run x w2w -up -so -p
> >
> > forrtl: severe (39): error during read, unit 9, file
> > /home/aryal/work_wein2k/lapw/Zr2Te2P/wannier/./wannier.vectorsoup_1
> > Image              PC                Routine            Line
> > Source
> > w2wc               000000000043CB33  Unknown               Unknown
> Unknown
> > w2wc               0000000000465A44  Unknown               Unknown
> Unknown
> > w2wc               0000000000429D82  read_vec_                  52
> > read_vec.f
> > w2wc               00000000004238FD  MAIN__                    159
> main.f
> > w2wc               0000000000403B9E  Unknown               Unknown
> Unknown
> > libc.so.6          00000037F501ED5D  Unknown               Unknown
> Unknown
> > w2wc               0000000000403AA9  Unknown               Unknown
> Unknown
> > 0.042u 0.037s 0:00.09 77.7%    0+0k 24+32io 0pf+0w
>
> This looks a lot like the error reported recently by Wen Fong Goh on the
> mailing list and here
> <https://github.com/wien2wannier/wien2wannier/issues/10> (as well as by
> others), although this observation:
>
> > However, the program runs smoothly in serial version!
>
> does not fit.
>
> So also in your case, I would advise you to try the latest development
> version.  If you send me your struct file and relevant parameters, I can
> also try it out, if the calculation is not too large.
>
> > Also as I said here:
> >
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14497.html
> ,
> >  I get no error at all when I consider bands starting from band index 1!
>
> Oops, I missed that message.  (In the interest of “netiquette”, if you
> find more information related to a previous e-mail, it is usually better
> to reply to that e-mail rather than starting a new thread.)
>
>
>         Elias
>
>
>
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>


-- 
With regards

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