[Wannier] Issue with BoltzWann to calculate thermoelectric properties of skutterudite CoSb3
Bang C. Huynh
cbh31 at cam.ac.uk
Sat Aug 15 02:27:36 CEST 2015
Dear all,
I have recently tried to use Quantum ESPRESSO, Wannier90 and BoltzWann
to calculate the thermoelectric properties of CoSb3. However my results
aren't quite as expected in the sense that they don't seem to agree well
with those published in D. Volja et al., Phys. Rev. B 85, 245211 (2012)
and G. Pizzi et al., Comp. Phys. Comm. 185, 422-429 (2014). For instance
please see the attached plot for the seebeck_xx coefficient. I have
checked out this thread in the mail archive
(http://mailman.qe-forge.org/pipermail/wannier/2015-February/000972.html
[1]) and tried to use the same lattice parameters as reported in G.
Pizzi (2014). I have also tried to relax the Sb atoms but to no avail.
The band structure however agrees pretty well with that shown in G.
Pizzi (2014).
Below are my inputs. Please also see the additional output files here:
https://dl.dropboxusercontent.com/u/21657676/skut6_outputs.tar.gz [2].
The Fermi energy is 8.1265 eV using the pseudopotentials as specified in
the nscf input file.
I'm pretty much new to using these packages so any help would be greatly
appreciated. Thank you very much. My apology if this issue seems
repeated.
Regards,
--
BANG C. HUYNH
Natural Sciences (Part IB)
Peterhouse
University of Cambridge
CB2 1RD
The United Kingdom
====== skut6.nscf ======
&CONTROL
title = skutterudite ,
calculation = 'nscf' ,
outdir = '/home/bang/Desktop/skutterudite/skut6/' ,
wfcdir = '/home/bang/Desktop/skutterudite/skut6/' ,
pseudo_dir = '/home/bang/Desktop/skutterudite/pseudo/' ,
prefix = 'skut6' ,
/
&SYSTEM
ibrav = 3,
celldm(1) = 16.95,
nat = 16,
ntyp = 2,
ecutwfc = 30 ,
ecutrho = 240 ,
nbnd = 100,
occupations = 'smearing' ,
starting_spin_angle = .false. ,
degauss = 0.06 ,
smearing = 'gaussian' ,
/
&ELECTRONS
/
&IONS
/
ATOMIC_SPECIES
Co 58.93000 Co.pz-nd-rrkjus.UPF
Sb 121.76000 Sb.pz-bhs.UPF
ATOMIC_POSITIONS (alat)
Co 0.250000000 0.250000000 0.250000000 0 0 0
Co 0.250000000 0.750000000 0.750000000 0 0 0
Co 0.750000000 0.250000000 0.750000000 0 0 0
Co 0.750000000 0.750000000 0.250000000 0 0 0
Sb 0.000000000 0.336000000 0.159000000
Sb -0.159000000 0.000000000 0.336000000
Sb 0.000000000 -0.336000000 -0.159000000
Sb 0.159000000 0.000000000 -0.336000000
Sb -0.000000000 0.336000000 -0.159000000
Sb 0.336000000 0.159000000 0.000000000
Sb 0.000000000 -0.336000000 0.159000000
Sb -0.336000000 -0.159000000 0.000000000
Sb 0.159000000 -0.000000000 0.336000000
Sb 0.336000000 -0.159000000 0.000000000
Sb -0.159000000 0.000000000 -0.336000000
Sb -0.336000000 0.159000000 0.000000000
K_POINTS crystal
64
0.00000000 0.00000000 0.00000000 1.562500e-02
0.00000000 0.00000000 0.25000000 1.562500e-02
0.00000000 0.00000000 0.50000000 1.562500e-02
0.00000000 0.00000000 0.75000000 1.562500e-02
0.00000000 0.25000000 0.00000000 1.562500e-02
0.00000000 0.25000000 0.25000000 1.562500e-02
0.00000000 0.25000000 0.50000000 1.562500e-02
0.00000000 0.25000000 0.75000000 1.562500e-02
0.00000000 0.50000000 0.00000000 1.562500e-02
0.00000000 0.50000000 0.25000000 1.562500e-02
0.00000000 0.50000000 0.50000000 1.562500e-02
0.00000000 0.50000000 0.75000000 1.562500e-02
0.00000000 0.75000000 0.00000000 1.562500e-02
0.00000000 0.75000000 0.25000000 1.562500e-02
0.00000000 0.75000000 0.50000000 1.562500e-02
0.00000000 0.75000000 0.75000000 1.562500e-02
0.25000000 0.00000000 0.00000000 1.562500e-02
0.25000000 0.00000000 0.25000000 1.562500e-02
0.25000000 0.00000000 0.50000000 1.562500e-02
0.25000000 0.00000000 0.75000000 1.562500e-02
0.25000000 0.25000000 0.00000000 1.562500e-02
0.25000000 0.25000000 0.25000000 1.562500e-02
0.25000000 0.25000000 0.50000000 1.562500e-02
0.25000000 0.25000000 0.75000000 1.562500e-02
0.25000000 0.50000000 0.00000000 1.562500e-02
0.25000000 0.50000000 0.25000000 1.562500e-02
0.25000000 0.50000000 0.50000000 1.562500e-02
0.25000000 0.50000000 0.75000000 1.562500e-02
0.25000000 0.75000000 0.00000000 1.562500e-02
0.25000000 0.75000000 0.25000000 1.562500e-02
0.25000000 0.75000000 0.50000000 1.562500e-02
0.25000000 0.75000000 0.75000000 1.562500e-02
0.50000000 0.00000000 0.00000000 1.562500e-02
0.50000000 0.00000000 0.25000000 1.562500e-02
0.50000000 0.00000000 0.50000000 1.562500e-02
0.50000000 0.00000000 0.75000000 1.562500e-02
0.50000000 0.25000000 0.00000000 1.562500e-02
0.50000000 0.25000000 0.25000000 1.562500e-02
0.50000000 0.25000000 0.50000000 1.562500e-02
0.50000000 0.25000000 0.75000000 1.562500e-02
0.50000000 0.50000000 0.00000000 1.562500e-02
0.50000000 0.50000000 0.25000000 1.562500e-02
0.50000000 0.50000000 0.50000000 1.562500e-02
0.50000000 0.50000000 0.75000000 1.562500e-02
0.50000000 0.75000000 0.00000000 1.562500e-02
0.50000000 0.75000000 0.25000000 1.562500e-02
0.50000000 0.75000000 0.50000000 1.562500e-02
0.50000000 0.75000000 0.75000000 1.562500e-02
0.75000000 0.00000000 0.00000000 1.562500e-02
0.75000000 0.00000000 0.25000000 1.562500e-02
0.75000000 0.00000000 0.50000000 1.562500e-02
0.75000000 0.00000000 0.75000000 1.562500e-02
0.75000000 0.25000000 0.00000000 1.562500e-02
0.75000000 0.25000000 0.25000000 1.562500e-02
0.75000000 0.25000000 0.50000000 1.562500e-02
0.75000000 0.25000000 0.75000000 1.562500e-02
0.75000000 0.50000000 0.00000000 1.562500e-02
0.75000000 0.50000000 0.25000000 1.562500e-02
0.75000000 0.50000000 0.50000000 1.562500e-02
0.75000000 0.50000000 0.75000000 1.562500e-02
0.75000000 0.75000000 0.00000000 1.562500e-02
0.75000000 0.75000000 0.25000000 1.562500e-02
0.75000000 0.75000000 0.50000000 1.562500e-02
0.75000000 0.75000000 0.75000000 1.562500e-02
====== skut6.win ======
#restart = plot
#wannier_plot = true
#bands_plot = true
#bands_plot_format = xmgr
num_bands = 100
num_wann = 56
dis_win_max = 20.d0
dis_win_min = 2.d0
dis_froz_max = 8.1265 !Fermi energy
dis_num_iter = 1200
dis_mix_ratio = 1.d0
num_iter = 300
#num_print_cycles = 50
begin unit_cell_cart !body-centered cubic
bohr
8.475 8.475 8.475
-8.475 8.475 8.475
-8.475 -8.475 8.475
end unit_cell_cart
begin atoms_cart
bohr
Co 4.237500000 4.237500000 4.237500000
Co 4.237500000 12.712500000 12.712500000
Co 12.712500000 4.237500000 12.712500000
Co 12.712500000 12.712500000 4.237500000
Sb 0.000000000 5.695200000 2.695050000
Sb -2.695050000 0.000000000 5.695200000
Sb 0.000000000 -5.695200000 -2.695050000
Sb 2.695050000 0.000000000 -5.695200000
Sb 0.000000000 5.695200000 -2.695050000
Sb 5.695200000 2.695050000 0.000000000
Sb 0.000000000 -5.695200000 2.695050000
Sb -5.695200000 -2.695050000 0.000000000
Sb 2.695050000 0.000000000 5.695200000
Sb 5.695200000 -2.695050000 0.000000000
Sb -2.695050000 0.000000000 -5.695200000
Sb -5.695200000 2.695050000 0.000000000
End atoms_cart
begin projections
Co:l=2:r=5
Sb:l=1:r=3
end projections
begin kpoint_path
G 0.00000 0.00000 0.00000 H 0.50000 -0.50000 -0.50000
H 0.50000 -0.50000 -0.50000 P 0.75000 0.25000 -0.25000
P 0.75000 0.25000 -0.25000 N 0.50000 0.00000 0.00000
N 0.50000 0.00000 0.00000 G 0.00000 0.00000 0.00000
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
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 0.75000000
end kpoints
!!! -- 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 = 60
boltz_mu_min = 6.
boltz_mu_max = 10.
boltz_mu_step = 0.01
boltz_temp_min = 300.
boltz_temp_max = 300.
boltz_temp_step = 50
boltz_relax_time = 10.
!! Next variable is commented because 2 is its default value
!num_elec_per_state = 2
!!! --- End of BoltzWann input --- !!!
Links:
------
[1]
http://mailman.qe-forge.org/pipermail/wannier/2015-February/000972.html
[2] https://dl.dropboxusercontent.com/u/21657676/skut6_outputs.tar.gz
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