[QE-developers] Fwd: Band structure Problem using wannier

[Abdul Jalil]

Dear Users
I have performed bandstructure calculations using HSE06 and then performed
wannier calculations. In HSE06 bandgap is 0.543eV while in wannier calculations
its turned to 1.34eV.I have used following parameters for calculations of
wannier function.Is it reasonable although the bandstructure looks
fine.please suggest,
SYSTEM =  nD-structure

Startparameter for this run:
   PREC   = N    #     medium, high low
   ISTART =  0   # job   : 0-new  1-cont  2-samecut
   ICHARG = 12   # charge: 1-file 2-atom 10-const
#  ISPIN  =  2  #  spin polarized calculation?
   NPAR = 24
   LPLANE = T
Exchange correlation treatment:
   #GGA  =  PE
Electronic Relaxation 1
   ENCUT  =  500
   NELM   =  100
   EDIFF  = 1E-06 #  stopping-criterion for ELM
   LREAL  =   F   # Auto, T, F, real-space projection
   ISMEAR = 0 ; SIGMA  =   0.01  # broadening in eV -4-tet -1-fermi 0-gaus
   NELMIN=  8
   NELMDL= -5     # of ELM steps
   LMAXMIX = 4    # defalut: 2, d: 4, f: 6; ! max onsite mixed and CHGCAR
   VOSKOWN=  0    # Vosko Wilk Nusair interpolation

Ionic relaxation
   EDIFFG = -0.01  #  stopping-criterion for IOM
   NSW    =  0  #  number of steps for IOM
   IBRION =  2    # ionic relax: 0-MD 1-quasi-New 2-CG
   ISIF   =  2    # stress and relaxation
   ISYM   =  0    # 0-nonsym 1-usesym 2-fastsym
   POTIM  = 0.2   #    time-step for ionic-motion

DOS and BANDS related values:
   EMIN   =  10.00
   EMAX   = -10.00  # energy-range for DOS
   EFERMI =   0.00
   NBANDS = 112

Electronic relaxation 2 (details)
   IALGO  = 38    # algorithm
   LDIAG  = T    # sub-space diagonalisation

Write flags
   LORBIT = 11    # 0 simple, 1 ext, 2 COOP (PROOUT)

M2  optb88
  GGA = BO
  PARAM1 = 0.1833333333
  PARAM2 = 0.2200000000
  LUSE_VDW = .TRUE.
  AGGAC = 0.0000

Hybrid calculations
 LHFCALC = .TRUE.
 HFSCREEN = 0.2
 NBANDS = number of occupied bands
 ALGO = All
 TIME = 0.4
 PRECFOCK  = Fast  ! used PRECFOCK = Normal for high quality calculations
# NKRED     = 2     ! omit flag for high quality calculations

LWANNIER90 = .TRUE.








*ABDUL JALILLecturerDepartment of Physics00923315192550,0519057214*
*Allama Iqbal Open university,** Islamabad Pakistan.*
*http://www.aiou.edu.pk/ <http://www.aiou.edu.pk/>*
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