[Wannier] Mismatch in BoltzTrap and Boltzwann results

[Rakshanda Dhawan]

On Wed, Jun 1, 2022, 12:50 PM Rakshanda Dhawan <rakshanda at ph.iitr.ac.in>
wrote:

> Dear all,
> I am calculating transport properties, especially the Seebeck coefficient
> for a Heusler system CoTiSb. First I did the DFT calculations (scf) on a
> dense k-grid and calculated the transport properties using BoltzTrap code.
> *Note: *I am using VASP as a DFT code.
> I want to compare the Boltawann results with the BoltzTrap calculated
> results. I got the nice Wannier fitting on the DFTbands. But there is a
> huge difference in the value of the Seebeck coefficient approximately 4.5
> times. What could be the reason for this? Please help me out.
>
> *Following is the input attached: *
>   Ti Sb Co
>    1.00000000000000
>      0.0000000000000000    2.9413580629353802    2.9413580629353802
>      2.9413580629353802    0.0000000000000000    2.9413580629353802
>      2.9413580629353802    2.9413580629353802   -0.0000000000000000
>    Co   Sb   Ti
>      1     1     1
> Direct
>  -0.0000000000000000 -0.0000000000000000  0.0000000000000000
>   0.7500000000000000  0.7500000000000000  0.7500000000000000
>   0.2500000000000000  0.2500000000000000  0.2500000000000000
> *Wannier.win relevent parameters:*
> num_wann =    13  ! set to NBANDS by VASP
> num_bands=16
> #use_bloch_phases = T
> Begin Projections
> Co:l=2
> Ti:l=2
> Sb:l=1
> End Projections
> dis_froz_min=0.0
> dis_froz_max=10.7
> boltzwann                    = true
> boltz_calc_also_dos          = true
> boltz_dos_energy_step        = 0.01
> smr_type                     = gauss
> boltz_dos_adpt_smr           = false
> boltz_dos_smr_fixed_en_width = 0.03
> kmesh                        = 50
> boltz_mu_min                 = 7.0
> boltz_mu_max                 = 8.9
> boltz_mu_step                = 0.001
> boltz_temp_min               = 100.
> boltz_temp_max               = 300.
> boltz_temp_step              = 100
> boltz_relax_time             = 10
>
> PLEASE REPLY TO THIS EMAIL.
>
>
>
> *Sincerely*
> *Rakshanda Dhawan*
> *Mob: +91-9896856394 *
> *Research Scholar*
> *Dept. of Physics, IIT Roorkee*
> *email: sheena.d7 at gmail.com <sheena.d7 at gmail.com>*
>
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