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I am trying to do a band structure calculation of a noncollinear magnetic system. I am getting results that are nowhere close to what I'm expecting. I need help checking if I am following the right procedure:

  1. The relaxation step is skipped (using the experimental value for the crystal structure)
  2. A self-consistency calculation with SOC and Hubbard-U correction.
  3. A band structure calculation using the CHGCAR file obtained from the previous step.

The INCAR files that I used for both runs are:

  • For the self-consistent calculation:

    ISTART = 0
    
    ISMEAR = 0
    SIGMA = 0.05
    
    IBRION = -1
    NSW = 0
    
    PREC = Normal
    ENCUT = 300 eV
    NELM = 200
    EDIFF = 1E-6
    
    NBANDS = 120
    
    LSORBIT = .TRUE.
    ISPIN = 2
    MAGMOM = 0 0 0 0 0 0 0 0 -2.7 0 0 2.7
    GGA_COMPAT = .FALSE.
    ISYM =-1
    
    LDAU=.TRUE.
    LDAUTYPE = 3
    LDAUL = -1 3 
    LDAUU = 0 6.3 
    LDAUJ = 0 0.7 
    LMAXMIX = 6
    LDAUPRINT = 1
    
  • For the band structure calculation:

    ISTART = 1
    ICHARG = 11
    
    ISMEAR = 0
    SIGMA = 0.05
    
    PREC = Normal
    ENCUT = 300 eV
    NELM = 200
    EDIFF = 1E-6
    
    NBANDS = 120
    
    LORBIT = 11
    
    
    LSORBIT = .TRUE.
    ISPIN = 2
    SAXIS =  0 0 1
    MAGMOM = 0 0 0 0 0 0 0 0 -2.7 0 0 2.7
    GGA_COMPAT = .FALSE.
    ISYM =-1
    
    LDAU=.TRUE.
    LDAUTYPE = 3
    LDAUL = -1 3 
    LDAUU = 0 6.3 
    LDAUJ = 0 0.7 
    LMAXMIX = 6
    LDAUPRINT = 1
    

Your help is appreciated.

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    $\begingroup$ Hi Nani, welcome to the Matter Modeling community! For us to be able to help you, could you please elaborate on the issue? i.e., what is your expectation, what are you getting right now with these inputs? Thanks! $\endgroup$ Jun 29, 2023 at 18:32
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    $\begingroup$ remove the quantum espresso tag if you haven't mentioned it in the question $\endgroup$ Jul 13, 2023 at 11:26

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