VASP2WANNIER90 UNK file bug

Problems running VASP: crashes, internal errors, "wrong" results.

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chengcheng_xiao1
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VASP2WANNIER90 UNK file bug

#1 Post by chengcheng_xiao1 » Thu May 20, 2021 10:59 am

The UNK files generated by VASP (v6.2.1) include all bands where bands specified by `exclude_bands` should be excluded.

Those bands should be excluded as specified by by `pw2wannier90` interface (to Pwscf code) provide by the Wannier90 distro (see: https://github.com/wannier-developers/w ... 0.f90#L595)

I'm using the new interface the old way (with a standalone `.win` file) and not sure if this is the desired behavior since `.amn`, `.mmn` files all contain the correct number of bands.

Note that prior to VASP v6.2.0, the UNK files are generated correctly using the old interface.

This behavior should be easily corrected by sending `EXCLUDE_BAND` to `GET_WAVE_FUNCTIONS` subroutine in `mlwf.F` (as the old interface does.)

andreas.singraber
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Re: VASP2WANNIER90 UNK file bug

#2 Post by andreas.singraber » Thu May 20, 2021 3:35 pm

Thank you for your report and suggestions, we are looking into this...

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Re: VASP2WANNIER90 UNK file bug

#3 Post by henrique_miranda » Fri May 28, 2021 7:57 am

Yes, indeed a bug was introduced in the last changes related to mlwf.F
The fix is indeed to pass the `exclude_bands` array to `get_wave_functions` so that the information about the excluded bands is not written to the UNK* files.

Thanks a lot for pointing it out!
The fix will be integrated with the next release.

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Re: VASP2WANNIER90 UNK file bug

#4 Post by jbackman » Wed Jun 02, 2021 2:32 pm

Another UNK file problem is that they are not written if no projections are specified. This might not a bug, but there are cases where one would like to write AMN and UNK files in separate runs. For example when the UNK files are very large and one needs to think about disk space, or when the calculation of the AMN is very slow, as reported here: (forum/viewtopic.php?f=4&t=18069).

For me a temporary solution was to comment out the following line:
IF ((P_MLWF%PROJ_MODE==UNKNOWN_MODE).AND.(.NOT.MY_LWANNIER90_RUN)) RETURN
in the mlwf.F file.

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