[Wannier] Bandstructure Problem

Abdul Jalil abdul at mail.ustc.edu.cn
Sun Apr 8 16:41:35 CEST 2018


Dear Users
I am trying to calculate band structur using waanier function.In Hybrid functional calculations(HSE06) the band character is direct while after interculating wannier functions its changed to indirect bandgap.The INCAR and POSCAR file is given blow please suggest solution.


INCAR:
Start parameter for this run
PREC = A
#LAECHG = .TRUE.   #for bader analysis including core electrons
#ALGO = fast
LREAL = .F.
NPAR = 24
Electronic Relaxation 1
#ISTART =  0
#ICHARG =  11  
ENCUT = 500
ISMEAR = 0
SIGMA = 0.001
NELMIN = 2
NELM = 80
NELMDL = -5
EDIFF = 1E-06
EDIFFG = -0.01
Ionic Relaxation 1
AMIN = 0.02
NSW =0
LORBIT = 11
EMIN = -15
EMAX =15
NEDOS = 3000
NBANDS=72
ISYM = 0
LHFCALC = .TRUE.
HFSCREEN = 0.2
LWANNIER90 = .TRUE.


POSCAR:
CONTCAR\(2)
   1.00000000000000
     4.6841329092228472   -0.0000000000001725    0.0000000000000000
    -2.3420664545615963    4.0565780940606135    0.0000000000000000
     0.0000000000000000    0.0000000000000000   20.0000000000000000
   Sb   In
     1     1
Direct
  0.6666666699999979  0.3333333389999993  0.3380049070535875
  0.0000000000000000  0.0000000000000000  0.3763350929464124


  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00



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Best Regards
Abdul Jalil
PhD Student
Department of Material Science & Engineering
University of Science and Technology 
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