[Wannier] CoSb3 BoltzWann

[Yongsheng Zhang]

Dear Wannier90,
Recently, I am trying to learn how to use wannier90 to calculate the Boltzmann transport. Using the Si example (example 16) in the tutorial,I can successfully get the Seebeck coefficient of Si.  Then, I turn to another compound, CoSb3, the BoltzWann test compound published in Computer Physics Communications. Following the procedures and using the same parameters, the Wannier90 interpolated band structures are in good agreement with the first-principles calculations (pwscf). And my band structure plot is the same as Fig. 1 in the published paper. So far, I think I didn't do anything wrong. In the next step, I run 'postw90.x' to calculate the transport distribution function (TDF) and the thermoelectric properties. Unfortunately, it turns out that my calculated Seebeck coefficient [S(mu)] is significantly different to the one in Fig. 4 in the published paper. I am very confused. Please help me out. The following is the *.win file. 
Thanks Yongsheng Zhang
!!! -- Begin of BoltzWann input -- !!!boltzwann                    = trueboltz_calc_also_dos          = trueboltz_dos_energy_step        = 0.01smr_type                     = gaussboltz_dos_adpt_smr           = falseboltz_dos_smr_fixed_en_width = 0.03kmesh                        = 40boltz_mu_min                 = 7.5 boltz_mu_max                 = 9boltz_mu_step                = 0.01boltz_temp_min               = 200.boltz_temp_max               = 1000.boltz_temp_step              = 10boltz_relax_time             = 10.!! Next variable is commented because 2 is its default value!num_elec_per_state          = 2!!! --- End of BoltzWann input --- !!!
#restart           = plot#bands_plot        = true#bands_plot_format = xmgr
num_bands         = 100num_wann          = 56dis_win_max       = 16.d0dis_win_min       = 2.d0dis_froz_max      = 9.5d0dis_froz_min      = 2.0d0dis_num_iter      = 120dis_mix_ratio     = 1.d0
num_iter          = 500num_print_cycles  = 50
begin unit_cell_cartAng   4.51926500000000  -4.51926500000000  -4.51926500000000   4.51926500000000   4.51926500000000   4.51926500000000  -4.51926500000000  -4.51926500000000   4.51926500000000end unit_cell_cart
begin atoms_fracSb 0.66462600000000 0.15788400000000 0.82251000000000Sb 0.66462600000000 0.84211600000000 0.50674200000000Sb 0.33537400000000 0.15788400000000 0.49325800000000Sb 0.33537400000000 0.84211600000000 0.17749000000000Sb 0.15788400000000 0.49325800000000 0.33537400000000Sb 0.15788400000000 0.82251000000000 0.66462600000000Sb 0.82251000000000 0.66462600000000 0.15788400000000Sb 0.50674200000000 0.66462600000000 0.84211600000000Sb 0.17749000000000 0.33537400000000 0.84211600000000Sb 0.49325800000000 0.33537400000000 0.15788400000000Sb 0.84211600000000 0.50674200000000 0.66462600000000Sb 0.84211600000000 0.17749000000000 0.33537400000000Co 0.00000000000000 0.50000000000000 0.00000000000000Co 0.00000000000000 0.00000000000000 0.50000000000000Co 0.50000000000000 0.50000000000000 0.50000000000000Co 0.50000000000000 0.00000000000000 0.00000000000000End atoms_frac
begin projectionsrandomend projections
begin kpoint_pathG 0.00000  0.00000 0.0000 H 0.5 -0.5 0.5H 0.5 -0.5 0.5            P 0.25 0.25 0.25P 0.25 0.25 0.25          N 0.0 0.5 0.0N 0.0 0.5 0.0             G 0.0 0.0 0.0end kpoint_path

mp_grid      = 4 4 4
begin kpoints  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.25000000  0.00000000  0.00000000  0.50000000  0.00000000  0.00000000  0.75000000  0.00000000  0.25000000  0.00000000  0.00000000  0.25000000  0.25000000  0.00000000  0.25000000  0.50000000  0.00000000  0.25000000  0.75000000  0.00000000  0.50000000  0.00000000  0.00000000  0.50000000  0.25000000  0.00000000  0.50000000  0.50000000  0.00000000  0.50000000  0.75000000  0.00000000  0.75000000  0.00000000  0.00000000  0.75000000  0.25000000  0.00000000  0.75000000  0.50000000  0.00000000  0.75000000  0.75000000  0.25000000  0.00000000  0.00000000  0.25000000  0.00000000  0.25000000  0.25000000  0.00000000  0.50000000  0.25000000  0.00000000  0.75000000  0.25000000  0.25000000  0.00000000  0.25000000  0.25000000  0.25000000  0.25000000  0.25000000  0.50000000  0.25000000  0.25000000  0.75000000  0.25000000  0.50000000  0.00000000  0.25000000  0.50000000  0.25000000  0.25000000  0.50000000  0.50000000  0.25000000  0.50000000  0.75000000  0.25000000  0.75000000  0.00000000  0.25000000  0.75000000  0.25000000  0.25000000  0.75000000  0.50000000  0.25000000  0.75000000  0.75000000  0.50000000  0.00000000  0.00000000  0.50000000  0.00000000  0.25000000  0.50000000  0.00000000  0.50000000  0.50000000  0.00000000  0.75000000  0.50000000  0.25000000  0.00000000  0.50000000  0.25000000  0.25000000  0.50000000  0.25000000  0.50000000  0.50000000  0.25000000  0.75000000  0.50000000  0.50000000  0.00000000  0.50000000  0.50000000  0.25000000  0.50000000  0.50000000  0.50000000  0.50000000  0.50000000  0.75000000  0.50000000  0.75000000  0.00000000  0.50000000  0.75000000  0.25000000  0.50000000  0.75000000  0.50000000  0.50000000  0.75000000  0.75000000  0.75000000  0.00000000  0.00000000  0.75000000  0.00000000  0.25000000  0.75000000  0.00000000  0.50000000  0.75000000  0.00000000  0.75000000  0.75000000  0.25000000  0.00000000  0.75000000  0.25000000  0.25000000  0.75000000  0.25000000  0.50000000  0.75000000  0.25000000  0.75000000  0.75000000  0.50000000  0.00000000  0.75000000  0.50000000  0.25000000  0.75000000  0.50000000  0.50000000  0.75000000  0.50000000  0.75000000  0.75000000  0.75000000  0.00000000  0.75000000  0.75000000  0.25000000  0.75000000  0.75000000  0.50000000  0.75000000  0.75000000  0.75000000end kpoints

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20150212/af552654/attachment.html>