[QE-users] How to extract the px, py, pz, dz2, ....contributions with SOC from projdos out
Pietro Davide Delugas
pdelugas at sissa.it
Mon Jul 5 12:13:50 CEST 2021
Dear Elie
keeping in mind the caveat of Thomas you could in fact "cheat" projwfc
in projecting your eigenstates into the non-relatistic atomic states
labeled with l and the spin (up or down along z).
You just have to open the xml restart file ( the one inside the
prefix.save directory) look for the output element and, inside it, the
magnetization element,
there change the <spinorbit> element from true to false.
hope this helps
Pietro
On 7/4/21 8:37 PM, Elio Physics wrote:
> Dear Thomas,
>
> Thank you for the generous and detailed answer. Indeed, what made me
> confused is that some papers still use the terminology "dz2' ,for
> example, even in the presence of the SOC. I will definitely be looking
> at the papers you suggested to decide which option I will adopt for
> the discussion I need.
>
> Regards
>
> ------------------------------------------------------------------------
> *From:* Thomas Brumme <tbrumme at msx.tu-dresden.de>
> *Sent:* Sunday, July 4, 2021 10:24 AM
> *To:* Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>;
> Elio Physics <Elio-Physics at live.com>
> *Subject:* Re: [QE-users] How to extract the px, py, pz, dz2,
> ....contributions with SOC from projdos out
>
> Dear Elie,
>
>
> The short answer is: You can't!
>
>
> Spin-orbit interaction couples the orbital angular momentum with the
> spin momentum and thus neither l or s are good quantum number anymore.
> You now have to use the total angular momentum J. Sure, a lot of
> people still use the nomenclature from the non-SOC calculations, such
> as speaking in the case of 2D TMDCs of dz² states at the K point, but
> strictly speaking this is not correct. If you really want to
> understand the relation between J and L in detail, I can recommend the
> paper by Andrea Dal Corso and Adriano Mosca Conte, Phys. Rev. B 71,
> 115106 (2005) (https://link.aps.org/doi/10.1103/PhysRevB.71.115106
> <https://link.aps.org/doi/10.1103/PhysRevB.71.115106>) which nicely
> shows which spherical harmonics are included in which spin-angle
> functions for which total angular momentum j. If I remember this
> correctly (some time ago that I did this and I can't find the table
> anymore) the states with higher mj (+-3/2 and +- 5/2) have more
> in-plane characterfor both j=3/5 and j=5/2 (i.e., the contain terms
> with spherical harmonics which are usually combined such that the
> result is in the xy-plane) while the states with mj=+-1/2 have more
> out-of-plane character (z direction). But I could be wrong here since
> I don't have the details anymore.
>
>
> The only option for you - if you don't want to check the paper or if
> this is too much and if nobody else comments here - is to do a non-SOC
> calculation and then hope that SOC is not mixing states too much and
> you can still call the result, e.g., dz² like. OR you plot the
> corresponding wave function in real space and decide by "looking" at
> the form of |psi|².
>
>
> Regards
>
>
> Thomas
>
>
>
> P.S.: another detail concerning, e.g., the states at K in a WS2
> monolayer - is this your system? :)
>
> The states are not simple split into spin up and spin down even if a
> lot of people use this nomenclature. For the valence band the two
> SOC-split bands are to nearly 100% spin up or down but not for the
> conduction band where you won't have states which are 100% up or down,
> even if there is no in-plane contribution... Some details can also be
> found here: https://link.aps.org/doi/10.1103/PhysRevB.101.235408
> <https://link.aps.org/doi/10.1103/PhysRevB.101.235408>
>
>
> On 7/4/21 6:52 AM, Elio Physics wrote:
>> Dear all,
>>
>> I am studying the contribution of the orbitals to the bands of a
>> structure, in the presence of spin orbit coupling. At the beginning
>> of the projwfc.x output file, I got:
>>
>> state # 1: atom 1 (S ), wfc 1 (l=0 j=0.5 m_j=-0.5)
>> state # 2: atom 1 (S ), wfc 1 (l=0 j=0.5 m_j= 0.5)
>> state # 3: atom 1 (S ), wfc 2 (l=1 j=0.5 m_j=-0.5)
>> state # 4: atom 1 (S ), wfc 2 (l=1 j=0.5 m_j= 0.5)
>> state # 5: atom 1 (S ), wfc 3 (l=1 j=1.5 m_j=-1.5)
>> state # 6: atom 1 (S ), wfc 3 (l=1 j=1.5 m_j=-0.5)
>> state # 7: atom 1 (S ), wfc 3 (l=1 j=1.5 m_j= 0.5)
>> state # 8: atom 1 (S ), wfc 3 (l=1 j=1.5 m_j= 1.5)
>> .
>> .
>> .
>> state # 39: atom 5 (W ), wfc 3 (l=2 j=1.5 m_j=-1.5)
>> state # 40: atom 5 (W), wfc 3 (l=2 j=1.5 m_j=-0.5)
>> state # 41: atom 5 (W), wfc 3 (l=2 j=1.5 m_j= 0.5)
>> state # 42: atom 5 (W), wfc 3 (l=2 j=1.5 m_j= 1.5)
>> state # 43: atom 5 (W ), wfc 4 (l=2 j=2.5 m_j=-2.5)
>> state # 44: atom 5 (W ), wfc 4 (l=2 j=2.5 m_j=-1.5)
>> state # 45: atom 5 (W), wfc 4 (l=2 j=2.5 m_j=-0.5)
>> state # 46: atom 5 (W), wfc 4 (l=2 j=2.5 m_j= 0.5)
>> state # 47: atom 5 (W), wfc 4 (l=2 j=2.5 m_j= 1.5)
>>
>> The l=1 wavefunctions are the p contributions. But How can we
>> specifically identify which one is px, py and pz?
>> Similary, how to identify which ones of the 10 d orbitals are the
>> dz^2 for example
>>
>> regards
>>
>> Elie
>> Federal Universiy of Rondonia
>> Brazil
>>
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> --
> Dr. rer. nat. Thomas Brumme
> Theoretical chemistry
> TU Dresden - BAR / II49
> Helmholtzstr. 18
> 01069 Dresden
>
> Tel: +49 (0)351 463 40844
>
> email:thomas.brumme at tu-dresden.de <mailto:thomas.brumme at tu-dresden.de>
>
> _______________________________________________
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