My Community

Hi all,

I want to compute quasiparticle band for Fe 1d chain.
It is metallic and ferromagnetic system.
But my quasiparticle band is completely unphysical.
Could anybody tell what is wrong?

Here I give my INCAR parameters.
They are almost same as what is written in the VASP manual, except ISPIN=2.

** step 1 : ground state DFT calculation
ISMEAR = 0 ; SIGMA = 0.05
EDIFF = 1E-8
ISPIN=2

** step 2 : WAVEDER generation
ALGO = Exact
NELM = 1
NBANDS = 96
ISMEAR = 0 ; SIGMA = 0.05
LOPTICS = .TRUE.
ISPIN=2

** step 3 : QP eigenvalues
NBANDS = 96
ISMEAR = 0 ; SIGMA = 0.05
ALGO = GW0 ; NOMEGA = 50 ; LSPECTRAL=.FALSE.
NELM = 1
ISPIN=2

Also following is my KPOINTS file.

auto
0
G
1 1 40
0 0 0

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP