Hi.
Normally when do you introduce SOC you loose the common polarization UP and
DOWN for the spin. Thou it does not make sense anymore talking about spin up
and spin down.
Thou for a SOC in QE, you have to specify only noncolin=.true. and
lspinorb=.true.
paying attention to use a proper relativistic pseudopotential.
If you do a search for SOC in pwscf forum you will have several indication
about this.
Hope this can help.
Have a nice day,
Federico
Federico IORI
Marie Curie Fellow
Laboratoire de Physique des Solides
Bâtiment 510 - Rue André Rivière
91400 Orsay
----- Mensaje original -----
De: "Mohammed Ghadiyali" <[email protected]>
Para: "pw forum" <[email protected]>
Enviados: Viernes, 27 de Enero 2017 8:23:29
Asunto: [Pw_forum] SOC with Spin Polarization (UP and DOWN SPIN)
Dear ALL,
I have asked this question before but I 'm not getting a solution to my
problem.
I 'm doing SOC calculation on bilayer 2D tin, in the band structure I am
getting band splitting,
I suspect that band splitting is due to the UP and DOWN spin of the electron.
For verifying I need to perform SOC calculation with Spin polarization so when
the band structure is plotted
I get which band is due to UP or DOWN spin. I have tired using nspin = 2 with
noncolin = .true. but it
gives an error that either i have to use nspin =2 or noncolin = .true., other
options does not give spin information which I require.
This is the last part I need. Please Help. And if it is not implemented in QE,
that what would be the solution.
I 'm referring this research paper:
DOI: 10.1021/acs.jpclett.6b00693 J. Phys. Chem. Lett. 2016, 7, 2175−2181
Regards,
Ghadiyali Mohammed Kader.
University of Mumbai
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