[Wannier] Format of UNK files

[Hung Pham]

No problem. I am glad it was helpful.
Hung

On Tue, Jul 2, 2019 at 7:01 PM Robert Peyton Cline <
Robert.Cline at colorado.edu> wrote:

> Hi Hung,
>
> Thanks a bunch for checking that.  I did indeed exclude higher-energy
> bands in one case, and in the other case, I set an outer window that
> yielded the same ndimwin as the excluded-band case.  So the bands that I
> actually used to construct my wannier orbitals were the same between the
> calculations (no core states were excluded).  So, that makes sense why the
> plotting routines didn't crash on me.  I had a hunch that was the case, but
> I just wanted to be sure.
>
> I'll go ahead and regenerate the files and redo some of the plots just to
> be safe, but this makes sense now.
>
> Best,
> Peyton Cline
>
> On Tue, Jul 2, 2019 at 5:55 PM Hung Pham <phamx494 at umn.edu> wrote:
>
>> Hello Peyton,
>>
>> I checked the plot.F90 which is used to generate MLWFs from UNK. There
>> will be a problem if UNK files from the two calculations have different
>> grid size and No. of k-point.
>> The number of bands in UNK (i.e., *nbnd*) and the number of the required
>> band = No. of MLWFs (i.e., *num_bands*) can be different. Meaning *nbnd* is
>> not necessarily equal to *num_bands*
>> The plot.F90 will read the first *num_bands* th band when constructing
>> MLWFs.
>> With that being said, I guess in your case, you excluded some upper bands
>> hence the first *num_bands* th band in both UNK files from two setup are
>> actually the same. I think if you exclude some core bands then the
>> generated MLWFs from different setup should be different.
>>
>> I think if you're not sure which UNK file you have in hand then
>> regenerate them would be a good idea. Otherwise, you can read the No. of
>> band in UNK like the script I sent and check (still not 100 % sure which
>> bands you have in UNK file). But the problem would be two setup with the
>> same No. of bands (by excluding the same number of different bands) then I
>> don't know how you can be sure which one should be from which setup.
>>
>> maybe other people here have a better practice.
>>
>> Hung
>>
>> On Tue, Jul 2, 2019 at 6:34 PM Robert Peyton Cline <
>> Robert.Cline at colorado.edu> wrote:
>>
>>> 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
>>>>
>>>
>>
>> --
>>
>> Hung Q. Pham
>> Gagliardi Group
>> Office: Smith 101
>> Email: phamx494 at umn.edu
>>
>> Department of Chemistry
>> University of Minnesota - Twin Cities, Minneapolis, MN 55455
>>
>

-- 

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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