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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

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  • $\begingroup$ You need to understand what self-consistent DFT calculation means. The linked post is plot HSE06 band structure without Wannier90 interpolation. Of course, you can use Wannier90 when the HSE06+SOC self-consistent calculation is peformed. $\endgroup$
    – Jack
    Jul 24 at 14:31
  • $\begingroup$ @skm +1 But did the response from Jack help solve your concerns? Also, I had to comment out all your questions except for the first one because we have a policy of "one question per post". You can ask those questions separately if you want to, and you can still see them if you click the "Edit" button! $\endgroup$ Jul 31 at 0:27
  • $\begingroup$ @NikeDattani, its difficult to reply to your query. Lots of psychology of a questioner would involve while asking a question. If you read my primary question carefully, you can understand your self, if the answer given to it would be enough to help me or not. Also the restrictions like one question per post, no counter questions and follow-up questions, make it more critical for a questioner to follow up. May be i am not used to it. in such case it would be a full time job for a moderator like you. Thanks for your efforts. All the best. $\endgroup$
    – skm
    Aug 1 at 3:58
  • $\begingroup$ @Jack in the answer that user skm is following-up on, you gave "SOC related tags" and "HSE06 related tags", but can you please give a full INCAR example file for HSE06+SOC for the user? I think that is what you want skm? $\endgroup$ Aug 2 at 0:09
  • $\begingroup$ @NikeDattani A full input card is given. $\endgroup$
    – Jack
    Aug 2 at 9:45
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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
    

You can check the meaning of each tag from vaspwiki.

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