HSE06+SOC band structure calculation

DFT+SOC band structure calculation

Step-I: DFT SCF calculation with SOC (INCAR):

 System=XXX
 ISTART=0
 ICHARG=2                      
 ENCUT=400                     
 EDIFF=1E-6                     
 NELM=300                       
 ISMEAR=-5                      
 #SIGMA=0.05                     
 IALGO=38                       
 #LREAL=Auto                    

 #SOC-related:
 LSORBIT=.TRUE.                
 SAXIS= 0 0 1  
 ISYM=0

Step-II: DFT band calculation with SOC (INCAR):

 System=XXX
 ISTART=0                      
 ICHARG=11                     
 ENCUT=400                      
 EDIFF=1E-6                     
 NELM=300                     
 ISMEAR=0                      
 SIGMA=0.05                     
 IALGO=38                       
 LREAL=False

 #SOC-related:
 LSORBIT=.TRUE.                
 SAXIS= 0 0 1  
 ISYM=0

HSE06+SOC band structure calculation

Step-I: HSE06 SCF calculation with SOC (INCAR):

System=XXX
#ISTART=0  
#ICHARG=2
ENCUT=400 
EDIFF=1E-6 
NELM=120                    
ISMEAR=0                      
SIGMA=0.05                     
#IALGO=38                      
#LREAL=False 

#SOC-related:
LSORBIT=.TRUE.                
SAXIS= 0 0 1  
ISYM=0                   

#HSE06-related:
LHFCALC = .TRUE.
HFSCREEN = 0.2
ALGO = Damped         #Damped/Normal/All
TIME = 0.4

Step-II: HSE06 NSCF calculation with SOC:

System=XXX
#ISTART=0                      
#ICHARG=2                       
ENCUT=400                     
EDIFF=1E-6                     
NELM=300                      
ISMEAR=0                
SIGMA=0.05                     
#IALGO=38                      
#LREAL=False 

#SOC-related:
LSORBIT=.TRUE.                
SAXIS= 0 0 1  
ISYM=0                  

#HSE06 related:
LHFCALC = .TRUE.               
HFSCREEN = 0.2
ALGO = Normal                  !use Normal
TIME = 0.4

如果您使用VASPKIT，请记得引用哦。

V. Wang, N. Xu, J.-C. Liu, G. Tang, W.-T. Geng, VASPKIT: A User-Friendly Interface Facilitating High-Throughput Computing and Analysis Using VASP Code, Computer Physics Communications 267, 108033, (2021), https://doi.org/10.1016/j.cpc.2021.108033

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