BSE calculations in magnetic system

Queries about input and output files, running specific calculations, etc.


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yuanchang_li
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Joined: Tue Mar 17, 2020 2:01 am

BSE calculations in magnetic system

#1 Post by yuanchang_li » Wed Dec 02, 2020 1:14 pm

Dear VASP users,
I am doing a g0w0+bse fatband calculation in magnetic system. I got the exciton origination in the BSEFATBAND file, but I don't know whether the spin-polarization is considered and the serial number of bands represent spin up or spin down. Could anybody please give me some suggestions? Here is my input file and should I add some additional tags in doing bse calculations for treating magnetic system? Thanks in advance.
ISTART=1
ICHARG=11
PREC=Accurate
ENCUT=400
EDIFF = 1E-08
EDIFFG = -0.01
#NSW=500
IBRION=-1
#ISIF=2
#ISYM = 2
ISMEAR=0
LREAL = .F.
#NPAR = 4
ISPIN = 2
MAGMOM = 12*0 4 4 4 4
SIGMA=0.05
LORBIT = 11
LWAVE = .T.
LCHARG = .T.
IVDW = 11
NBANDS = 480
PRECFOCK = FAST
LOPTICS = T
ALGO = BSE
NBANDSO = 10
NBANDSV = 6
NOMEGA = 96
ENCUTGW = 100
LSPECTRAL = T
NELM = 1
NEDOS = 2000
OMEGAMAX = 7
NBSEEIG = 10

martin.schlipf
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Re: BSE calculations in magnetic system

#2 Post by martin.schlipf » Thu Dec 03, 2020 8:07 am

BSE and spin polarized calculation are implemented, but the same NBANDSO and NBANDSV are used for both spin channels. To verify that what you are doing is correct, there are a few tests that you can do
wiki/index.php/BSE_calculations#Consistency_checks
Please also read the rest of that page, in particular the paragraph concerning the treatment of the local exchange-correlation to understand why spin-polarized BSE calculation may be a bit less accurate.

Martin Schlipf
VASP developer


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