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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