Dear all,
I have done a GW+BSE calculation under the external electric field and I find the results of the imaginary part of dielectric function obtained by vasp5.3.3 and vasp5.4.4 are different at the outset. Could anybody please give me some suggestions? Thanks a lot!
Here are my BSE results under 0.2 V/Å electric field and my INCAR.
ISTART=1
ICHARG=11
PREC=Accurate
ENCUT=450
EDIFF = 1E-08
EDIFFG = -0.01
#NSW=500
IBRION=-1
#ISIF=2
#ISYM = 2
ISMEAR=0
LREAL = .F.
#NPAR = 4
#ISPIN = 2
SIGMA=0.05
LORBIT = 11
LWAVE = .TRUE.
LCHARG = .TRUE.
NBANDS = 144
PRECFOCK = FAST
LOPTICS = T
ALGO = BSE
NBANDSO = 2
NBANDSV = 4
OMEGAMAX = 7
NOMEGA = 96
ENCUTGW = 100
LSPECTRAL = T
NELM = 1
NEDOS = 2000
LDIPOL = .TRUE.
IDIPOL = 1
EFIELD = 0.2
DIPOL = 0.5 0.5 0.5
NBSEEIG = 10
What's the difference between vasp5.3.3 and vasp5.4.4 when doing the BSE calculation?
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yuanchang_li
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What's the difference between vasp5.3.3 and vasp5.4.4 when doing the BSE calculation?
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henrique_miranda
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Re: What's the difference between vasp5.3.3 and vasp5.4.4 when doing the BSE calculation?
Could you please post the OUTCARs of your calculations?