[Wien] Differences in band character plotting using two methods under rotated local basis

[pluto]

Dear Yichen,

x qtl is calculating properties for the first equivalent atom of the 
case.struct. This means it will give you the "hidden spin polarization" 
even if there are equivalent atoms. lapw2 will average over all 
equivalent atoms, you will need to disconnect atoms in case.struct (this 
means much bigger calculation).

If the energy range in case.inq is small (to reduce the case.qtl file 
size), then the x spaghetti may not work for fat bands -- you need to 
plot case.qtl manually.

Sometimes the qtl program complains about FERMI. Also, sometimes it 
complains about not having case.in1c and/or case.in2c files -- I think 
it it OK to copy them from case.in1 and case.in2, maybe Prof. Blaha can 
comment.

Also, several weeks ago Prof. Blaha mentioned that one is allowed to 
change the order of equivalent atoms in case.struct (I did not test it 
yet). This way you can choose which atom is calculated by qtl (if it 
didn't happen to be the fist equivalent atom in the original 
case.struct).

qtl indeed allows you to set the quantization axis for orbitals (which 
typically you want to be 001 for the out-of-plane axis). This is most of 
the time really needed, because of all the loc-rots in the case.struct.

Best,
Lukasz

PS: Keep in mind that atomic the rules for angular intensity profiles in 
ARPES are not strict because of multiple scattering. Furthermore, even 
the atomic profiles with the proper scattering state are also not as 
trivial as the ones derived with FEFS (see Ch. Fadley papers from around 
1980).







On 2024-10-14 10:04, Yichen Zhang wrote:
> Dear Peter,
> 
> 1) No, I’m using version 23.2, so not the latest version. I can check
> with 24.1 on a local cluster which I recently compiled on. I haven’t
> upgraded to 24.1 on my PC, as making it work on a non-intel Mac PC
> requires minor modifications to some tcsh and code. I will have to see
> what errors 24.1 will give me on PC. I noticed that in the history of
> upgrading in 23.2 and 24.1, both says x qtl -band has the switch added
> in lapw2 -fermi step.
> 
> 2) The :log file records,
> Sun Oct 13 22:23:46 CDT 2024> (x) qtl -p -so -band
> Sun Oct 13 22:23:46 CDT 2024> (x) lapw2 -p -fermi -so -band
> So yes, the lapw2 -fermi step has the -band option propagated.
> Despite the ‘FERMI” error reported in lapw2.error, qtl successfully
> provided reasonable case.qtl result.
> 
> 3) It would be good to see other testings. If others show consistent
> results, either I made mistakes I was not able to reveal here or it
> might be related with the orthorhombicity? I don’t know. I guess we
> will see.
> 
> Thank you and best regards
> Yichen
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