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

[Peter Blaha]

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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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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