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
GW0 correction
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leegeunsik
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GW0 correction
Last edited by leegeunsik on Thu Oct 18, 2012 7:11 am, edited 1 time in total.
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support_vasp
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Re: GW0 correction
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