[Wannier] Distorted band structure of 2D MoS2 using wannier90_v_3

MANISH KR MOHANTA manish.ph16239 at inst.ac.in
Mon Feb 10 08:50:19 CET 2020


Dear Sir,
Greetings from India !!

I am new to wannier90 and trying to plot band structure of 2D MoS2. I am
using VASP and compiled it with wannier. I have generated input files for
wannier using
INCAR: ALGO = All
EDIFF = 1E-8
ENCUT = 400
GGA = PE
ISIF = 2
ISMEAR = -5
KPAR = 8
LASPH = .TRUE.
LCHARG = .FALSE.
LREAL = .FALSE.
LWAVE = .FALSE.
#NBANDS = 60
NELMIN = 5
!NPAR = 1
NSW = 0
PREC = Accurate
LWANNIER90 = .TRUE. with 15x15x1 kmesh

and my wannier90.win file looks

Begin Projections
    Random
End Projections

restart = plot
bands_plot = .true.

!bands_plot_format = 'gnuplot'

bands_num_points = 80

begin kpoint_path
    G 0.000000 0.000000 0.000000  M 0.500000 0.000000 0.000000
    M 0.500000 0.000000 0.000000  K 0.333333 0.333333 0.000000
    K 0.333333 0.333333 0.000000  G 0.000000 0.000000 0.000000
end kpoint_path

 num_wann =    18  ! set to NBANDS by VASP

begin unit_cell_cart
     1.5918294    -2.7571294     0.0000000
     1.5918294     2.7571294     0.0000000
     0.0000000     0.0000000    29.6976257
end unit_cell_cart

begin atoms_cart
Mo       1.5918294     0.9190431    14.8488128
S        1.5918294    -0.9190431    13.2869700
S        1.5918294    -0.9190431    16.4106556
end atoms_cart

mp_grid =    15    15     1

begin kpoints
.
.
.
end kpoints

The band structure obtained is very distorted and not even similar to
obtained from VASP. I have set NBANDS tag in INCAR to many values but still
have the same problem. Any suggestion will be helpful.

-- 
*Best Regards*
*Manish Kumar Mohanta (**CSIR-SRF)*
*Ph.D Student*
*Institute of Nano Science and Technology*

*Mohali, Punjab, India*
*M- +91-9643212837*
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