[Wannier] Fwd: Mismatch in BoltzTrap and Boltzwann results

[Rakshanda Dhawan]

---------- Forwarded message ---------
From: Rakshanda Dhawan <rakshanda at ph.iitr.ac.in>
Date: Wed, Jun 1, 2022, 12:50 PM
Subject: Mismatch in BoltzTrap and Boltzwann results
To: <wannier at lists.quantum-espresso.org>


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

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*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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