HSE06+SOC method using VASP

Question

I have a query on HSE06 + SOC method in VASP.

This is a follow-up question to the comment given for a similar question at: How to carry out HSE06+SOC band structure calculation using VASP?

I haven't done HSE+SOC before. I presume the other INCAR tags, shall be intact while adding the SOC @PBE and SOC @HSE level. Is that right?

Regards

Answer 1

A complete input card is given for the previous post about HSE06+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
  

• Step-III: 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-IV: 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
  

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