[Wien] A problem with wien2wannier

[Zhu, Jianxin]

Hi Gavin,

I thought the w2w 2.0 had been included in  wien2k 16.1.
In the Wien2k-Update information, it doesn’t mention there are updates for w2w coming with wien2k 18.2/18.1/17.1.

Thanks,

Jianxin


From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of Gavin Abo <gsabo at crimson.ua.edu<mailto:gsabo at crimson.ua.edu>>
Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>>
Date: Sunday, September 9, 2018 at 7:47 AM
To: "wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>" <wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>>
Subject: Re: [Wien] A problem with wien2wannier

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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