[Wien] Error in wien2wannier for spin orbit coupling case

[Elias Assmann]

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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