[Wannier] Format of UNK files

[Robert Peyton Cline]

Hi Hung,

Ok, thanks for the info and the link.  However, this raises another
question for me if you have the time.  I have 2 different projection setups
of the same parent VASP job, and additionally, one of these setups sets the
exclude_band tag, while the other one does not.  I generated all the
wannier.* files from the same WAVECAR file using IALGO = 2 in VASP, so all
the information about the overlaps and the eigenvalues are the same between
the two setups (except the effect of the exclude_bands tag, of course).  I
mistakenly mixed up the UNK files between the runs, so I would have guessed
there should have been some clash with the UNK file format considering I
either set or did not set exclude_bands.  However, when I got my plotting
results back, everything appeared to run OK, and my Im/Re ratios were
good.  So my question is - is there some safety protocol in place that
ensures this behavior?  I would have figured my jobs would have crashed
because of the mismatch, but that's not the case.  Any help would be
appreciated.

Thanks,
Peyton Cline

On Tue, Jul 2, 2019 at 5:25 PM Hung Pham <phamx494 at umn.edu> wrote:

> Hi,
>
> Indeed, the number of bands in UNK file depends on the 'exclude_bands'.
> I wrote a python function to read the UNK files generated by VASP. It is a
> part of my MCU code to analyze VASP output and so.
> But if you are only interested in the UNK file reader then it can be
> accessed here:
> https://github.com/hungpham2017/mcu/blob/master/mcu/vasp/utils.py#L108
>
> Hung
>
>
> On Tue, Jul 2, 2019 at 6:11 PM Robert Peyton Cline <
> Robert.Cline at colorado.edu> wrote:
>
>> Dear Wannier developers,
>>
>> I have a basic question about the format of the UNK* files that I can't
>> uncover in the source code.  Are the UNK* files written differently
>> depending on whether the 'exclude_bands' tag is set in the wannier90.win
>> file?  It would make sense to me if they were, considering the other files
>> (*amn, *mmn, and *eig) are written without the bands declared by
>> 'exclude_bands', but I just find get a clear answer anywhere and I can't
>> check the files themselves since they are written in binary.
>>
>> Many thanks,
>> Peyton Cline
>> 5th year PhD student
>> Eaves Group
>> CU-Boulder
>> _______________________________________________
>> Wannier mailing list
>> Wannier at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/wannier
>>
>
>
> --
>
> Hung Q. Pham
> Gagliardi Group
> Office: Smith 101
> Email: phamx494 at umn.edu
>
> Department of Chemistry
> University of Minnesota - Twin Cities, Minneapolis, MN 55455
>
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