On Wed, Jun 1, 2022, 12:50 PM Rakshanda Dhawan <raksha...@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...@gmail.com <sheena...@gmail.com>* >
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