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Posted: **Sun Jan 07, 2024 2:50 pm**

BAND (4).jpg

Hello, I use HSE+SOC to calculate the band, I got a strange band, Strange jumps occurred at some K points.
HSE band is OK，SOC band is also correct. So how to get the correct HSE+SOC band?

Thank,
Andy

Code: Select all

LREAL  = .FALSE.    
ENCUT  =  520       
PREC   =  Accurate  
LWAVE  = .TRUE.     
LCHARG = .TRUE.     
LVHAR  = .TRUE.     
 

Electronic Relaxation
ISMEAR =  0         
SIGMA  =  0.05      
NELM   =  90        
NELMIN =  6         
EDIFF  =  1E-06     


LHFCALC  = T
HFSCREEN = 0.2
LORBIT   = 11
ALGO = Damped
TIME = 0.4

LSORBIT    = .TRUE. 
GGA_COMPAT = .FALSE.
VOSKOWN    =  1     
LMAXMIX    =  4     
ISYM       =  -1    
NBANDS = 56
KPAR = 2
NPAR = 4

Posted: **Sun Jan 07, 2024 3:46 pm**

Dear Andy,

Could you please share the other input files that you used in your calculation (as stated in the forum guidelines: https://www.vasp.at/forum/viewtopic.php?t=17928); thanks!

Sudarshan

Posted: **Mon Jan 08, 2024 4:35 am**

Dear Sudarshan,
all input files in job1.zip,including INCAR KPOINTS POTCAR POSCAR.

Thanks!
Andy

Posted: **Mon Jan 08, 2024 6:56 am**

Dear Andy,

It seems you did not use HFRCUT to treat the Coulomb singularity. See Band-structure calculation using hybrid functionals.

By default VASP uses auxiliary functions (HFALPHA) for the truncation of the Coulomb singularity, but this method leads to discontinuities in band-structure calculations. We recommend using the Coulomb truncation (HFRCUT) instead. In particular, HFRCUT=-1 converges best for systems with a band gap.

Does this solve your problem?

Best regards,
Marie-Therese

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