Can Somebody please tell me that how to perform band structure calculations with HSE + spin-orbit coupling (SOC) in VASP?
In normal HSE calculations, we perform SCF claculations with WAVECAR of PBE using HSE flags and then perform non-scf with KPOINTS of IBZKPT file of previous SCF file and path for high symmetry points with reduced weight as zero.
But for SOC, if I use the IBZKPT file of HSE-scf without SOC, then with fine k-mesh (say 50 pts. in one-direction) along high symmetry lines gives me a break in bands around the Fermi level. and if i use IBZKPT file of HSE-scf with SOC then extra bands are crossing the Fermi level.
Can somebody please put some light that how should we perform band structure calculations using HSE +SOC in VASP?
I would be very thankful to you!
It seems there's no issue with your steps. Seems like your system is metallic.
But, what your system is with GGA (metallic/semiconductor)?
Hi Payal,
Was the PBE calculation done with the symmetry switched off which led to the IBZKPT file?
Yes Sir, I have also tried it. But my problem gets resolved, if i remove the SAXIS = 0 0 1 and MAGMOM = 0 0 1 flag from the INCAR file in HSE+SOC.
I only used LSORBIT = .TRUE. and GGA_COMPAT = .FALSE. to switch on the SOC.
But, i didn't get why it is happening. If you have any idea, Can you please put some light on it?
Thanks!
For SOC calculation, it is strongly recommended to switch off symmetry.
What is the magnetic moment of the system just based on PBE collinear calculation? And, when SOC is taken into account, what are the spin and orbital contributions to the moment?
The initial guess for the spin direction can be defined by two ways: a) fixing the quantisation axis and changing the MAGMOM (ie. MAGMOM = x y z) or b) by fixing MAGMOM and changing the quantisation axis (ie. SAXIS = x y z). So having both "SAXIS = 0 0 1" and "MAGMOM = 0 0 1" doesn't seem a good initial guess.
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