<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr">Dear Wannier90,</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr"><br></div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr">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. </div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr"><br></div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr">Thanks </div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr">Yongsheng Zhang</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr"><br></div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">!!! -- Begin of BoltzWann input -- !!!</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">boltzwann = true</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">boltz_calc_also_dos = true</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">boltz_dos_energy_step = 0.01</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">smr_type = gauss</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">boltz_dos_adpt_smr = false</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">boltz_dos_smr_fixed_en_width = 0.03</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">kmesh = 40</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">boltz_mu_min = 7.5 </div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">boltz_mu_max = 9</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">boltz_mu_step = 0.01</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">boltz_temp_min = 200.</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">boltz_temp_max = 1000.</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">boltz_temp_step = 10</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">boltz_relax_time = 10.</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">!! Next variable is commented because 2 is its default value</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">!num_elec_per_state = 2</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">!!! --- End of BoltzWann input --- !!!</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""><br class="" style=""></div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">#restart = plot</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">#bands_plot = true</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">#bands_plot_format = xmgr</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""><br class="" style=""></div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">num_bands = 100</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">num_wann = 56</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">dis_win_max = 16.d0</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">dis_win_min = 2.d0</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">dis_froz_max = 9.5d0</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">dis_froz_min = 2.0d0</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">dis_num_iter = 120</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">dis_mix_ratio = 1.d0</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""><br class="" style=""></div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">num_iter = 500</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">num_print_cycles = 50</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""><br class="" style=""></div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">begin unit_cell_cart</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">Ang</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 4.51926500000000 -4.51926500000000 -4.51926500000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 4.51926500000000 4.51926500000000 4.51926500000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> -4.51926500000000 -4.51926500000000 4.51926500000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">end unit_cell_cart</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""><br class="" style=""></div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">begin atoms_frac</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">Sb 0.66462600000000 0.15788400000000 0.82251000000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">Sb 0.66462600000000 0.84211600000000 0.50674200000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">Sb 0.33537400000000 0.15788400000000 0.49325800000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">Sb 0.33537400000000 0.84211600000000 0.17749000000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">Sb 0.15788400000000 0.49325800000000 0.33537400000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">Sb 0.15788400000000 0.82251000000000 0.66462600000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">Sb 0.82251000000000 0.66462600000000 0.15788400000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">Sb 0.50674200000000 0.66462600000000 0.84211600000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">Sb 0.17749000000000 0.33537400000000 0.84211600000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">Sb 0.49325800000000 0.33537400000000 0.15788400000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">Sb 0.84211600000000 0.50674200000000 0.66462600000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">Sb 0.84211600000000 0.17749000000000 0.33537400000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">Co 0.00000000000000 0.50000000000000 0.00000000000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">Co 0.00000000000000 0.00000000000000 0.50000000000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">Co 0.50000000000000 0.50000000000000 0.50000000000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">Co 0.50000000000000 0.00000000000000 0.00000000000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">End atoms_frac</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""><br class="" style=""></div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">begin projections</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">random</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">end projections</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""><br class="" style=""></div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">begin kpoint_path</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">G 0.00000 0.00000 0.0000 H 0.5 -0.5 0.5</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">H 0.5 -0.5 0.5 P 0.25 0.25 0.25</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">P 0.25 0.25 0.25 N 0.0 0.5 0.0</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">N 0.0 0.5 0.0 G 0.0 0.0 0.0</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">end kpoint_path</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""><br class="" style=""></div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""><br class="" style=""></div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">mp_grid = 4 4 4</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""><br class="" style=""></div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">begin kpoints</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.00000000 0.00000000 0.00000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.00000000 0.00000000 0.25000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.00000000 0.00000000 0.50000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.00000000 0.00000000 0.75000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.00000000 0.25000000 0.00000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.00000000 0.25000000 0.25000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.00000000 0.25000000 0.50000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.00000000 0.25000000 0.75000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.00000000 0.50000000 0.00000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.00000000 0.50000000 0.25000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.00000000 0.50000000 0.50000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.00000000 0.50000000 0.75000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.00000000 0.75000000 0.00000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.00000000 0.75000000 0.25000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.00000000 0.75000000 0.50000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.00000000 0.75000000 0.75000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.25000000 0.00000000 0.00000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.25000000 0.00000000 0.25000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.25000000 0.00000000 0.50000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.25000000 0.00000000 0.75000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.25000000 0.25000000 0.00000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.25000000 0.25000000 0.25000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.25000000 0.25000000 0.50000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.25000000 0.25000000 0.75000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.25000000 0.50000000 0.00000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.25000000 0.50000000 0.25000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.25000000 0.50000000 0.50000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.25000000 0.50000000 0.75000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.25000000 0.75000000 0.00000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.25000000 0.75000000 0.25000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.25000000 0.75000000 0.50000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.25000000 0.75000000 0.75000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.50000000 0.00000000 0.00000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.50000000 0.00000000 0.25000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.50000000 0.00000000 0.50000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.50000000 0.00000000 0.75000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.50000000 0.25000000 0.00000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.50000000 0.25000000 0.25000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.50000000 0.25000000 0.50000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.50000000 0.25000000 0.75000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.50000000 0.50000000 0.00000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.50000000 0.50000000 0.25000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.50000000 0.50000000 0.50000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.50000000 0.50000000 0.75000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.50000000 0.75000000 0.00000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.50000000 0.75000000 0.25000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.50000000 0.75000000 0.50000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.50000000 0.75000000 0.75000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.75000000 0.00000000 0.00000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.75000000 0.00000000 0.25000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.75000000 0.00000000 0.50000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.75000000 0.00000000 0.75000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.75000000 0.25000000 0.00000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.75000000 0.25000000 0.25000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.75000000 0.25000000 0.50000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.75000000 0.25000000 0.75000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.75000000 0.50000000 0.00000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.75000000 0.50000000 0.25000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.75000000 0.50000000 0.50000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.75000000 0.50000000 0.75000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.75000000 0.75000000 0.00000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.75000000 0.75000000 0.25000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.75000000 0.75000000 0.50000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.75000000 0.75000000 0.75000000</div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">end kpoints</div><div class="" style=""><br class="" style=""></div><div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""><br class="" style=""></div></div></body></html>