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

[Raj Tiwari]

Hi Manish,

Didn't you try with higher bands_num_points ?

Regards,

On Mon, Feb 10, 2020 at 1:19 PM MANISH KR MOHANTA <manish.ph16239 at inst.ac.in>
wrote:

> 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*
> _______________________________________________
> Wannier mailing list
> Wannier at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/wannier
>


-- 
Regards,
Rajender Tiwari
Ph.D. Scholar, SCNS-JNU, New Delhi
#+91-9873513329
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