[Wien] Wannier
pluto
pluto at physics.ucdavis.edu
Wed Apr 10 13:05:02 CEST 2024
Dear Gerhard, deal All,
Thank you for the answer.
Yes, this is indeed quite obvious with 3/2 and 1/2 etc. Now I see that
the difference in occupation inside the sphere comes from slightly
different radial wave functions for 3/2 and 1/2.
Is there a "right way" to deal with the symbol size when plotting the
fat bands?
Best,
Lukasz
On 2024-04-09 22:28, Fecher, Gerhard wrote:
> did you see the occupancies, then you should know whether the orbital
> with or without star (*) belongs to the spin-orbit split j=l+1/2 and
> j=l-1/2 orbitals
> p_1/2 p_3/2
> d_3/2 d_5/2
> f ....
> but it is also clear from the energies, isn't it.
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Physics
> Johannes Gutenberg - University
> 55099 Mainz
> ________________________________________
> Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von
> pluto via Wien [wien at zeus.theochem.tuwien.ac.at]
> Gesendet: Dienstag, 9. April 2024 16:41
> An: A Mailing list for WIEN2k users
> Cc: pluto
> Betreff: Re: [Wien] Wannier
>
> Dear Prof. Blaha, dear All,
>
> I would like to come back to the issue of the charge inside the sphere.
> Our particular case is PtTe2, but it is general. Calculation are
> spin-polarized with SOC, all atoms were disconnected/split (so I have
> Pt, Te1, and Te2 atoms to make sure I can check all spin reversals on
> different atoms etc).
>
> RMTs are 2.5 for Pt and 2.48 for Te. Relevant parts of the
> case.outputst
> are below. Obviously, Pt 5d and Te 5p are the most relevant, their
> charges inside the sphere are approx. 0.85 and 0.5.
>
> To avoid guessing, I would appreciate an explanation of the different
> columns in case.outputst. What are the orbitals with the stars?
>
> I am getting partial densities by using the qtl program, typically with
> real-orbitals or Ylm basis.
>
> For plotting fat bands, should I divide the numbers from case.qtlup/dn
> by the charge inside the sphere?
>
> Best,
> Lukasz
>
>
>
>
>
>
>
>
> Pt
> E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state
> 1S -5756.006478 -5756.005274 1.00 1.00 1.0000 T
> 2S -1010.356841 -1010.352378 1.00 1.00 1.0000 T
> 2P* -968.214397 -968.211103 1.00 1.00 1.0000 T
> 2P -841.118352 -841.114494 2.00 2.00 1.0000 T
> 3S -237.291552 -237.289470 1.00 1.00 1.0000 T
> 3P* -218.410048 -218.407658 1.00 1.00 1.0000 T
> 3P -190.470613 -190.468370 2.00 2.00 1.0000 T
> 3D* -159.097230 -159.093734 2.00 2.00 1.0000 T
> 3D -153.076620 -153.073194 3.00 3.00 1.0000 T
> 4S -50.981008 -50.976044 1.00 1.00 1.0000 T
> 4P* -42.975137 -42.970052 1.00 1.00 1.0000 T
> 4P -36.321439 -36.316745 2.00 2.00 1.0000 T
> 4D* -23.227719 -23.222230 2.00 2.00 1.0000 T
> 4D -21.990710 -21.985156 3.00 3.00 1.0000 T
> 5S -7.469817 -7.438889 1.00 1.00 0.9996 T
> 5P* -4.923501 -4.887281 1.00 1.00 0.9982 F
> 5P -3.830395 -3.787722 2.00 2.00 0.9950 F
> 4F* -5.269117 -5.261410 3.00 3.00 1.0000 F
> 4F -5.015410 -5.007479 4.00 4.00 1.0000 F
> 5D* -0.535208 -0.471416 2.00 2.00 0.8798 F
> 5D -0.438844 -0.372982 3.00 2.00 0.8505 F
> 6S -0.447897 -0.372441 1.00 0.00 0.4004 F
>
> Te
> E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state
> 1S -2323.039164 -2323.035820 1.00 1.00 1.0000 T
> 2S -356.100549 -356.099048 1.00 1.00 1.0000 T
> 2P* -333.625439 -333.622392 1.00 1.00 1.0000 T
> 2P -313.450684 -313.447864 2.00 2.00 1.0000 T
> 3S -70.851197 -70.848181 1.00 1.00 1.0000 T
> 3P* -61.613361 -61.609911 1.00 1.00 1.0000 T
> 3P -57.853192 -57.849769 2.00 2.00 1.0000 T
> 3D* -41.564608 -41.561402 2.00 2.00 1.0000 T
> 3D -40.778403 -40.775171 3.00 3.00 1.0000 T
> 4S -12.052589 -12.045197 1.00 1.00 1.0000 T
> 4P* -8.878596 -8.871057 1.00 1.00 0.9999 T
> 4P -8.164923 -8.157381 2.00 2.00 0.9999 T
> 4D* -3.107354 -3.094692 2.00 2.00 0.9965 F
> 4D -2.999823 -2.986687 3.00 3.00 0.9961 F
> 5S -1.135690 -1.047498 1.00 1.00 0.7392 F
> 5P* -0.508181 -0.415232 1.00 1.00 0.5192 F
> 5P -0.450261 -0.357641 2.00 0.00 0.4739 F
>
>
>
>
>
>
> On 2024-02-17 10:43, Peter Blaha wrote:
>> Hi,
>>
>> Yes, for sure you can forget the "Blm" and most important are the
>> "Alm".
>>
>> There are 2 problems:
>>
>> You may have some "Clm" (local orbitals), which could be dominating !
>> While this is probably less important for real "semicore states" as
>> you may not use them for PES, it might be important for something like
>> C or O s states or Ti-4s,4p valence states. The problems can be
>> avoided when modifying case.in1 and removing the local orbitals for
>> the atoms with low valence states like O-2s, ....; and for the atoms
>> with semicore states, put the 4s as APW and the 3s as LO (2nd line in
>> case.in1).
>>
>>
>> The more critical problem is that the ALMs give you only the amplitude
>> and phase INSIDE the atomic sphere.
>>
>> Checkout case.outputst, and you will see how much l-like charge of a
>> particular atom is within the atomic sphere.
>>
>> For instance for Ti (RMT=2.25)
>>
>> 3D* -0.355365 -0.246227 2.00 0.00 0.8136 F
>> 4S -0.342909 -0.306636 1.00 1.00 0.1495 F
>>
>> ++++++
>>
>> it means that 81 % of the 3d charge is inside the sphere, but only
>> 15% of 4s charge.
>>
>> This has the consequence that a pure 3d state might have a
>> "alm=sqrt(0.8)", but a PURE 4s state has only alm=sqrt(0.15).
>>
>> This is the reason, why we introduced the "renormalized partial DOS",
>> where the interstital DOS is removed and the 3d PDOS will be slightly,
>> the 4s PDOS strongly enhanced. You should probably use a similar
>> concept and use the renormalization factors given in the output of a
>> rendos calculation.
>>
>> Regards
>>
>> Peter Blaha
>>
>>
>> Am 16.02.2024 um 23:28 schrieb pluto:
>>> Dear Oleg, Mikhail, dear Prof. Blaha,
>>>
>>> Thank you for the quick answers!
>>>
>>> It seems that the Alm (related to the "u") coefficient might be what
>>> I
>>> need, because it refers to the "atomic-like" potential. Perhaps the
>>> Blm coefficient, related to the "u-dot", is "small" in most cases,
>>> also maybe it somehow represents the non-atomic (i.e. non-LCAO)
>>> correction to the electronic state inside the MT sphere? I apologize
>>> if calling "u" of LAPW as being "atomic" is wrong, but maybe it is
>>> not
>>> totally wrong in the spirit of my problem. I am fine with approximate
>>> numbers here, everything in the order of 80%-90% (say referring to
>>> the
>>> final ARPES intensity) would be fine, I think. (The Alm of different
>>> atoms would just control the amplitude and phase interference of the
>>> spherical waves photoemitted from these atoms.)
>>>
>>> Does that way of thinking make some sense?
>>>
>>> Perhaps it is also the case, that a very large LCAO basis can explain
>>> any band structure, but I think this is not the point, here the goal
>>> is to simplify the problem.
>>>
>>> In this physical problem, I cannot live without the complex
>>> coefficients. This is easily understood in graphene, where the "dark
>>> corridor" of ARPES results from the k-dependent phases of the
>>> wave-functions on sites A and B.
>>>
>>> Best,
>>> Lukasz
>>>
>>>
>>> On 2024-02-15 08:40, Peter Blaha wrote:
>>>> Hi,
>>>> I do not know too much about Wannerization and LCAO models.
>>>>
>>>> However, I'd like to mention the PES program, which is included in
>>>> WIEN2k.
>>>>
>>>> It uses the atomic cross sections (as you mentioned), but not the
>>>> wavefunctions, but the "renormalized" partial DOS. (This will omitt
>>>> the interstital and renormalize in particular the delocalized
>>>> orbitals).
>>>>
>>>> It does NOT include phases (interference), but our experience is
>>>> quite good - although limited. Check out the PES section in the UG
>>>> and
>>>> the corresponding paper by Bagheri&Blaha.
>>>>
>>>> Regards
>>>>
>>>> Am 15.02.2024 um 01:41 schrieb pluto via Wien:
>>>>> Dear All,
>>>>>
>>>>> I am interested to project WIEN2k band structure onto atomic
>>>>> orbitals, but getting complex amplitudes. For example, for graphene
>>>>> Dirac band (formed primarily by C 2pz) I would get two k-dependent
>>>>> complex numbers A_C2pz(k) and B_C2pz(k), where A and B are the two
>>>>> inequivalent sites, and these coefficients for other orbitals (near
>>>>> the Dirac points) would be nearly zero. Of course, for graphene I
>>>>> can write a TB model and get these numbers, but already for WSe2
>>>>> monolayer TB model has several bands (TB models for WSe2 are
>>>>> published but implementing would be time-consuming), and for a
>>>>> generic material there is often no simple TB model.
>>>>>
>>>>> Some time ago I looked at the WIEN2k wave functions, but because of
>>>>> the way LAPW works, it is not a trivial task to project these onto
>>>>> atomic orbitals. This is due to the radial wave functions, each one
>>>>> receiving its own coefficient.
>>>>>
>>>>> I was wondering if I can somehow get such projection automatically
>>>>> using Wien2Wannier, and later with some Wannier program. I thought
>>>>> it is good to ask before I invest any time into this.
>>>>>
>>>>> And I would need it with spin, because I am interested with systems
>>>>> where SOC plays a role.
>>>>>
>>>>> The reason I ask:
>>>>> Simple model of photoemission can be made by assuming coherent
>>>>> addition of atomic-like photoionization, with additional
>>>>> k-dependent
>>>>> initial band amplitudes/phases. One can assume that radial
>>>>> integrals
>>>>> in photoemission matrix elements don't have special structure and
>>>>> maybe just take atomic cross sections of Yeh-Lindau. But one still
>>>>> needs these complex coefficients to allow for interference of the
>>>>> emission from different sites within the unit cell. I think for a
>>>>> relatively simple material such as WSe2 monolayer, the qualitative
>>>>> result of this might be reasonable. I am not aiming at anything
>>>>> quantitative since we have one-step-model codes for quantitative.
>>>>>
>>>>> Any suggestion on how to do this projection (even approximately)
>>>>> within the realm of WIEN2k would be welcome.
>>>>>
>>>>> Best,
>>>>> Lukasz
>>>>>
>>>>>
>>>>> PD Dr. Lukasz Plucinski
>>>>> Group Leader, FZJ PGI-6
>>>>> Phone: +49 2461 61 6684
>>>>> https://electronic-structure.fz-juelich.de/
>>>>>
>>>>> _______________________________________________
>>>>> Wien mailing list
>>>>> Wien at zeus.theochem.tuwien.ac.at
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>>>>> SEARCH the MAILING-LIST at:
>>>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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