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

Sat Oct 26 21:24:21 CEST 2024

The qtl program already runs in k-parallel mode ....

Am 25.10.2024 um 12:05 schrieb pluto via Wien:
> 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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-- 
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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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