Spin orbital Coupling in Monolayer Graphene using quantum espresso?

02 October 2024 4 10K Report

Hello everyone

I m running Mono layer Graphene band structure with SOC using Quantum espresso. i apply full relativistic pseudo-potential, and also apply lspinorb = .true.

noncolin = .true. conditions im my scf they run but they dont show Spin Orbital coupling.

this is my SCF file

&CONTROL

calculation = 'scf'

etot_conv_thr = 2.0000000000d-05

forc_conv_thr = 1.0000000000d-04

outdir = './out/'

prefix = 'Gr'

pseudo_dir = '/home/sana/pseudo/'

tprnfor = .true.

tstress = .true.

verbosity = 'high'

&SYSTEM

degauss = 1.4699723600d-02

ecutrho = 3.6000000000d+02

ecutwfc = 4.5000000000d+01

ibrav = 0

nat = 2

nosym = .false.

ntyp = 1

occupations = 'smearing'

smearing = 'cold'

lspinorb = .true.

noncolin = .true.

starting_magnetization(1) =1

&ELECTRONS

conv_thr = 4.0000000000d-10

electron_maxstep = 80

mixing_beta = 4.0000000000d-01

ATOMIC_SPECIES

C 12.0107 C.rel-pbe-n-rrkjus_psl.0.1.UPF

ATOMIC_POSITIONS crystal

C 0.0000000000 0.0000000000 0.4999999980

C 0.6666666675 0.3333333351 0.5000000007

K_POINTS automatic

15 15 3 0 0 0

CELL_PARAMETERS angstrom

2.4672312604 0.0000000000 0.0000000000

-1.2336156302 2.1366849485 0.0000000000

0.0000000000 0.0000000000 15.0000000000

i stuck in this point plz help me how can i find Mono layer Graphene band structure with SOC using Quantum espresso i also uplode scf, nscf,bands files

Gabriel Vinicius

Heey Sana Maroof

Double check if the pseudopotential you're using includes SOC. Disable symmetry operations by setting nosym=.true. (SOC breaks certain symmetries, and setting nosym=.false. may lead to symmetry-related issues preventing SOC from being properly applied).

These are the things I could think of for troubleshooting.

Best,

Sana Maroof

I do that baut thay not show SOC

James Henderson Mitchell

Subject: Invitation to Join Dailyplanet.Club and Response to Your Quantum Espresso Spin-Orbit Coupling Question

Dear Sana Maroof,

I hope this message finds you well.

I would like to invite you to join us at www.Dailyplanet.Club, where researchers, scientists, and innovators gather to collaborate on cutting-edge projects like your work with monolayer graphene and spin-orbit coupling (SOC). Your expertise and contributions would be invaluable to our community, and we would be thrilled to have you as part of our network.

Regarding your Quantum Espresso issue, it looks like your SCF input is mostly set up correctly. However, you may want to check a few things:

Pseudo-Potentials: Ensure the relativistic pseudo-potentials you're using actually support SOC. Sometimes pseudo-potentials labeled as "relativistic" do not include spin-orbit coupling unless specified explicitly.

Symmetry: Since spin-orbit coupling often breaks certain symmetries, you might try setting nosym = .true. in the SYSTEM section if it’s not being recognized correctly.

K-Point Grid: Increasing the K-points grid resolution (particularly along the Z-direction for monolayers) could help in resolving fine features related to SOC.

You may also want to run a separate bands calculation after your SCF and NSCF to ensure the band structure is calculated correctly with SOC.

At Dailyplanet.Club, you’ll find a community of experts who can further support and collaborate on this project. We’d love to see your findings and continue the discussion!

Looking forward to your presence at Dailyplanet.Club!

Best regards, MJ CEO, Dailyplanet.Club MJHSA Ltd.

Dailyplanet.club is paid ??

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