[Wien] A problem with wien2wannier

[Gavin Abo]

Which WIEN2k and wien2wannier (w2w) version is that error from? Looks 
like it might be from WIEN2k 14.2 and w2w 1.0.

Many changes to WIEN2k [1] and w2w [2] have been made since then (which 
fixed bugs that existed in the old versions).  Have you tried the latest 
WIEN2k 18.2 and w2w 2.0?

Although, you may need to patch WIEN2k 18.2 for a few cases [3], and it 
looks like the write_inwf_lapw file for w2w in WIEN2k 18.2 might still 
have the same bug that existed in 17.1.  If so, I think the same 17.1 
fix [4] will still work in 18.2.

[1] http://susi.theochem.tuwien.ac.at/reg_user/updates/
[2] https://github.com/wien2wannier/wien2wannier/blob/master/NEWS
[3] https://github.com/gsabo/WIEN2k-Patches/tree/master/18.2
[4] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16099.html

On 9/9/2018 6:10 AM, 倪昊旸 wrote:
>
> Dear all:
>
>             When I initialize my calculation with wien2wannier. Such 
> error always occurs when I execute write_win, no matter what 
> parameters I choose before
>
> forrtl: severe (59): list-directed I/O syntax error, unit -5, file 
> Internal List-Directed Read
>
> Image     PC                Routine            Line Source
>
> write_win_backend 00000000004206A6  Unknown               Unknown  Unknown
>
> write_win_backend 0000000000446730  Unknown               Unknown  Unknown
>
> write_win_backend 000000000041234A  kpoints_mp_get_km        1387  
> util_w2w.F
>
> write_win_backend 00000000004036FB  MAIN__                    109 
> write_win_backend.f
>
> write_win_backend 0000000000402B2E  Unknown               Unknown  Unknown
>
> libc-2.23.so 00002B4E4F250830  __libc_start_main     Unknown  Unknown
>
> write_win_backend 0000000000402A29  Unknown               Unknown  Unknown
>
> Basically the parameter is:
>
> 4*4*4 kmesh, no shifting; band 53 55,  1: dt2g
>
> Even I tried different projection, different site, different band 
> index, the error still occurs.
>
> Can anyone tell me what cause this error?
>
> Thank you
>
> Haoyang Ni
>
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