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

[pluto]

Dear Prof. Blaha,

It would be very helpful to have a k-parallel version of the qtl 
program.

With large meshes (I find 51x51 k-points useful in many cases) the qtl 
calculation in the slab takes "forever". Of course I can split the mesh 
by hand, but a built-in splitting and re-gluing would be extremely 
convenient.

Best,
Lukasz


On 2024-10-15 15:56, Peter Blaha wrote:
> I can confirm the problems of    x qtl -so -band
> 
> i)  it has a problem with the automatic  x lapw2 -fermi
> ii) it requires case.in1c (even when inversion is present).
> 
> The pragmatic way is to i) neglect the lapw2 FERMI  error and to ii)
> copy case.in1 to case.in1c (as was done by some users). This produces
> correct results.
> 
> The proper way is to edit and modify    x_lapw.
> Search for    qtl:     You should see the lines as below and
> modify/insert as indicated:
> 
> case qtl:
> if ($?make_inq) then        #Kevin Jorissen, for use with telnes3
>    write_inq_lapw
> endif
> #we need lapw2 -fermi mandatory, unless -band is specified   #<-update
> if( ! $?band ) then                                          #<-insert
>   if( "$para" == "para" ) then
>         x lapw2 -p -fermi $soqtl $updnqtl $hfqtl $band2
>   else
>         x lapw2 -fermi $soqtl $updnqtl $hfqtl $band2
>   endif
> endif                                                        #<-insert
> set exe = $command$para
> ...
> ...
> end
> if ($cmplx1 == c ) then                                      #<-update
>   echo " 7,'$file.in1c',   'unknown',    'formatted',-1">>$def
> endif
> breaksw
> 
> ...
> 
> Am 14.10.2024 um 10:41 schrieb pluto via Wien:
>> 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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