[QE-users] Requesting Help With Spin Orbit Coupling Spin-Separated Bands Extraction

[BARRETEAU Cyrille]

Dear Pratyush Manocha


I guess you should first try to run the example provided by QE (example07) for Pt band-structure, You will then see how it works.


regards

Cyrille


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Cyrille Barreteau
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91191 Gif sur Yvette Cedex, FRANCE
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email:     cyrille.barreteau at cea.fr
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De : users <users-bounces at lists.quantum-espresso.org> de la part de Manocha, Pratyush <pmanocha at gatech.edu>
Envoyé : vendredi 6 janvier 2023 07:12:14
À : users at lists.quantum-espresso.org
Objet : Re: [QE-users] Requesting Help With Spin Orbit Coupling Spin-Separated Bands Extraction

Dear All,

Any help with this would be greatly appreciated. Thanks in advance!

Regards,
Pratyush Manocha
Graduate Student | M.S. Electrical & Computer Engineering
School of Electrical and Computer Engineering
Georgia Institute of Technology
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Manocha, Pratyush <pmanocha at gatech.edu>
Sent: Monday, December 19, 2022 17:22
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: [QE-users] Requesting Help With Spin Orbit Coupling Spin-Separated Bands Extraction

Dear All,

I am using QE-7.1 and want to plot the spin-orbit coupled bands for Silicon and later on, GaN. I ran a few simulations for Silicon (with a fully relativistic pseudopotential obtained from PSLibrary 1.0.0) by turning on the "lspinorb" and "noncolin" keywords and specifying a non-zero "starting_magnetization" in the "&system" namecard.  The simulation runs smoothly, however, when I try to extract the bands for just spin-down electrons using "spin_component=2" in the input file given to the bands.x code, it returns the following error: Error in routine punch_bands (1):      incorrect spin_component​​​.

I went through the archive and also tried simulating with various different keyword combinations using "nspin" and "lspinorb", and I found that "lspinorb" requires non-colinear spin vectors whereas "nspin=2" requires colinear spins, therefore, they would not work simultaneously. As a result, I can not use the "spin_component" keyword in the bands.x input file to extract the spin separated bands. So my question is: if I am using "lspinorb=.true." and "noncolin=.true.", is there a way to extract the spin-up and spin-down conduction and valence bands separately?

Any help would be appreciated.

Regards,
Pratyush Manocha
Graduate Student | M.S. Electrical & Computer Engineering
School of Electrical and Computer Engineering
Georgia Institute of Technology
[cid:f2b1f8a4-9ef8-4579-9715-844bf6b1658b]
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