[Wien] Error in wien2wannier for spin orbit coupling case

[Niraj Aryal]

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


However, the program runs smoothly in serial version!

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!



On Wed, Jun 29, 2016 at 12:02 PM, Elias Assmann <elias.assmann at gmail.com>
wrote:

> Dear Niraj Aryal,
>
> Sorry for the delayed reply.  I will give my two Euro cents on your
> report below.  If you have solved the problem in the meantime, please
> tell us what it was.
>
> On 06/15/2016 06:37 AM, Niraj Aryal wrote:
> > The crystal I am working is Zr2Te2P which has rhombohedral lattice
> > structure and has inversion symmetry. First I performed spin polarized
> > with spin orbit coupling DFT calculation and as per the direction in the
> > manual of w2w, I performed following steps:
> >
> >      ->prepare_w2wdir dft_dir wannier_dir
> >
> >     ->cd wannier_dir ; then init_w2w
> >
> >     -> x lapw1 -up -p ; x lapw1 -dn -p
> >
> >     -> x lapwso -up -p
> >
> >      -> x w2w -up -so -p
>
> This appears to be correct.
>
> > /forrtl: severe (39): error during read, unit 9, file
> wannier.vectorsoup_1/
>
> This is not a lot of information to go by.  Are there no other messages?
>
> Does the same thing happen in a non-parallelized calculation?  (If
> necessary use fewer k-points, smaller RKmax etc.)
>
>
>         Elias
>
>
>
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>


-- 
With regards

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