[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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