---------- Forwarded message --------- From: Rakshanda Dhawan <raksha...@ph.iitr.ac.in> Date: Wed, Jun 1, 2022, 12:50 PM Subject: Mismatch in BoltzTrap and Boltzwann results To: <wannier@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 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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