[Wannier] CoSb3 BoltzWann
Giovanni Pizzi
giovanni.pizzi at epfl.ch
Thu Feb 12 22:43:11 CET 2015
Dear Yongsheng Zhang,
thank you for the data. Indeed, this looks very strange. The parameters seem correct.
Your wpout file, though, seems weird to me, as there are some lines with missing characters, which makes me think of a possible miscompilation issue?
I might need a couple of files more, let's continue this discussion offline.
Giovanni
--
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124
On 12 Feb 2015, at 18:18, Yongsheng Zhang wrote:
Dear Giovanni,
Thanks for your quick response. I attach the band structure comparison (band.pdf) between pwscf and the wannier interpolated, and nearly all the input and output files in the pwscf and wannier90 calculations (boltz.tar.gz). The Fermi energy of CoSb3 is 8.16 eV.
Thanks
Yongsheng Zhang
Materials Science and Engineering Department
Northwestern Univeristy
On Thursday, February 12, 2015 3:53 PM, Giovanni Pizzi <giovanni.pizzi at epfl.ch<mailto:giovanni.pizzi at epfl.ch>> wrote:
Dear Yongsheng Zhang,
it is difficult to say what is going on without also looking at your resulting output file.
I did not check the crystal structure - but I guess it is right as you say you are obtaining a good band structure.
The BoltzWann section seems ok at a first glance.
The only comment I can give: did you check where is the Fermi energy in your system? If you are using different pseudos or convergence parameters, it may be different from the published results. Try to check the band structure to see where the gap is and compare with the band structure of Fig. 1 of the paper you mention (G. Pizzi et al. / Computer Physics Communications 185 (2014) 422–429).
You can also plot a larger range for the chemical potential (changing boltz_mu_min/max) to find the region around the gap.
If this does not solve your problem, could you also post more information (ab initio and interpolated band structure + output .wout and .wpout + output Seebeck coefficient?)
Thanks,
Giovanni
P.S.: Could you sign your posts with your affiliation? Thanks!
--
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124
On 12 Feb 2015, at 05:52, Yongsheng Zhang wrote:
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 = 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 = 40
boltz_mu_min = 7.5
boltz_mu_max = 9
boltz_mu_step = 0.01
boltz_temp_min = 200.
boltz_temp_max = 1000.
boltz_temp_step = 10
boltz_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 = 100
num_wann = 56
dis_win_max = 16.d0
dis_win_min = 2.d0
dis_froz_max = 9.5d0
dis_froz_min = 2.0d0
dis_num_iter = 120
dis_mix_ratio = 1.d0
num_iter = 500
num_print_cycles = 50
begin unit_cell_cart
Ang
4.51926500000000 -4.51926500000000 -4.51926500000000
4.51926500000000 4.51926500000000 4.51926500000000
-4.51926500000000 -4.51926500000000 4.51926500000000
end unit_cell_cart
begin atoms_frac
Sb 0.66462600000000 0.15788400000000 0.82251000000000
Sb 0.66462600000000 0.84211600000000 0.50674200000000
Sb 0.33537400000000 0.15788400000000 0.49325800000000
Sb 0.33537400000000 0.84211600000000 0.17749000000000
Sb 0.15788400000000 0.49325800000000 0.33537400000000
Sb 0.15788400000000 0.82251000000000 0.66462600000000
Sb 0.82251000000000 0.66462600000000 0.15788400000000
Sb 0.50674200000000 0.66462600000000 0.84211600000000
Sb 0.17749000000000 0.33537400000000 0.84211600000000
Sb 0.49325800000000 0.33537400000000 0.15788400000000
Sb 0.84211600000000 0.50674200000000 0.66462600000000
Sb 0.84211600000000 0.17749000000000 0.33537400000000
Co 0.00000000000000 0.50000000000000 0.00000000000000
Co 0.00000000000000 0.00000000000000 0.50000000000000
Co 0.50000000000000 0.50000000000000 0.50000000000000
Co 0.50000000000000 0.00000000000000 0.00000000000000
End atoms_frac
begin projections
random
end projections
begin kpoint_path
G 0.00000 0.00000 0.0000 H 0.5 -0.5 0.5
H 0.5 -0.5 0.5 P 0.25 0.25 0.25
P 0.25 0.25 0.25 N 0.0 0.5 0.0
N 0.0 0.5 0.0 G 0.0 0.0 0.0
end 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
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0.00000000 0.25000000 0.75000000
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0.50000000 0.00000000 0.00000000
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0.75000000 0.00000000 0.00000000
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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 0.75000000
end kpoints
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