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<p>Dear all,</p>
<p>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 (<a href="http://mailman.qe-forge.org/pipermail/wannier/2015-February/000972.html">http://mailman.qe-forge.org/pipermail/wannier/2015-February/000972.html</a>) 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).</p>
<p>Below are my inputs. Please also see the additional output files here: <a href="https://dl.dropboxusercontent.com/u/21657676/skut6_outputs.tar.gz">https://dl.dropboxusercontent.com/u/21657676/skut6_outputs.tar.gz</a>. The Fermi energy is 8.1265 eV using the pseudopotentials as specified in the nscf input file.</p>
<p><span>I'm pretty much new to using these packages so any help would be greatly appreciated.</span> Thank you very much. My apology if this issue seems repeated.</p>
<p> </p>
<p>Regards,</p>
<div>-- <br />
<pre><strong>Bang C. Huynh<br /></strong>Natural Sciences (Part IB)<br />Peterhouse<br />University of Cambridge<br />CB2 1RD<br />The United Kingdom<br /><br /></pre>
<p>====== skut6.nscf ======</p>
<p>&CONTROL<br />title = skutterudite ,<br />calculation = 'nscf' ,<br />outdir = '/home/bang/Desktop/skutterudite/skut6/' ,<br />wfcdir = '/home/bang/Desktop/skutterudite/skut6/' ,<br />pseudo_dir = '/home/bang/Desktop/skutterudite/pseudo/' ,<br />prefix = 'skut6' ,<br />/<br />&SYSTEM<br />ibrav = 3,<br />celldm(1) = 16.95,<br />nat = 16,<br />ntyp = 2,<br />ecutwfc = 30 ,<br />ecutrho = 240 ,<br />nbnd = 100,<br />occupations = 'smearing' ,<br />starting_spin_angle = .false. ,<br />degauss = 0.06 ,<br />smearing = 'gaussian' ,<br />/<br />&ELECTRONS<br />/<br />&IONS<br />/<br />ATOMIC_SPECIES<br />Co 58.93000 Co.pz-nd-rrkjus.UPF <br />Sb 121.76000 Sb.pz-bhs.UPF <br />ATOMIC_POSITIONS (alat)<br />Co 0.250000000 0.250000000 0.250000000 0 0 0<br />Co 0.250000000 0.750000000 0.750000000 0 0 0<br />Co 0.750000000 0.250000000 0.750000000 0 0 0<br />Co 0.750000000 0.750000000 0.250000000 0 0 0<br />Sb 0.000000000 0.336000000 0.159000000<br />Sb -0.159000000 0.000000000 0.336000000<br />Sb 0.000000000 -0.336000000 -0.159000000<br />Sb 0.159000000 0.000000000 -0.336000000<br />Sb -0.000000000 0.336000000 -0.159000000<br />Sb 0.336000000 0.159000000 0.000000000<br />Sb 0.000000000 -0.336000000 0.159000000<br />Sb -0.336000000 -0.159000000 0.000000000<br />Sb 0.159000000 -0.000000000 0.336000000<br />Sb 0.336000000 -0.159000000 0.000000000<br />Sb -0.159000000 0.000000000 -0.336000000<br />Sb -0.336000000 0.159000000 0.000000000 </p>
<p>K_POINTS crystal</p>
<p>64<br />0.00000000 0.00000000 0.00000000 1.562500e-02 <br />0.00000000 0.00000000 0.25000000 1.562500e-02 <br />0.00000000 0.00000000 0.50000000 1.562500e-02 <br />0.00000000 0.00000000 0.75000000 1.562500e-02 <br />0.00000000 0.25000000 0.00000000 1.562500e-02 <br />0.00000000 0.25000000 0.25000000 1.562500e-02 <br />0.00000000 0.25000000 0.50000000 1.562500e-02 <br />0.00000000 0.25000000 0.75000000 1.562500e-02 <br />0.00000000 0.50000000 0.00000000 1.562500e-02 <br />0.00000000 0.50000000 0.25000000 1.562500e-02 <br />0.00000000 0.50000000 0.50000000 1.562500e-02 <br />0.00000000 0.50000000 0.75000000 1.562500e-02 <br />0.00000000 0.75000000 0.00000000 1.562500e-02 <br />0.00000000 0.75000000 0.25000000 1.562500e-02 <br />0.00000000 0.75000000 0.50000000 1.562500e-02 <br />0.00000000 0.75000000 0.75000000 1.562500e-02 <br />0.25000000 0.00000000 0.00000000 1.562500e-02 <br />0.25000000 0.00000000 0.25000000 1.562500e-02 <br />0.25000000 0.00000000 0.50000000 1.562500e-02 <br />0.25000000 0.00000000 0.75000000 1.562500e-02 <br />0.25000000 0.25000000 0.00000000 1.562500e-02 <br />0.25000000 0.25000000 0.25000000 1.562500e-02 <br />0.25000000 0.25000000 0.50000000 1.562500e-02 <br />0.25000000 0.25000000 0.75000000 1.562500e-02 <br />0.25000000 0.50000000 0.00000000 1.562500e-02 <br />0.25000000 0.50000000 0.25000000 1.562500e-02 <br />0.25000000 0.50000000 0.50000000 1.562500e-02 <br />0.25000000 0.50000000 0.75000000 1.562500e-02 <br />0.25000000 0.75000000 0.00000000 1.562500e-02 <br />0.25000000 0.75000000 0.25000000 1.562500e-02 <br />0.25000000 0.75000000 0.50000000 1.562500e-02 <br />0.25000000 0.75000000 0.75000000 1.562500e-02 <br />0.50000000 0.00000000 0.00000000 1.562500e-02 <br />0.50000000 0.00000000 0.25000000 1.562500e-02 <br />0.50000000 0.00000000 0.50000000 1.562500e-02 <br />0.50000000 0.00000000 0.75000000 1.562500e-02 <br />0.50000000 0.25000000 0.00000000 1.562500e-02 <br />0.50000000 0.25000000 0.25000000 1.562500e-02 <br />0.50000000 0.25000000 0.50000000 1.562500e-02 <br />0.50000000 0.25000000 0.75000000 1.562500e-02 <br />0.50000000 0.50000000 0.00000000 1.562500e-02 <br />0.50000000 0.50000000 0.25000000 1.562500e-02 <br />0.50000000 0.50000000 0.50000000 1.562500e-02 <br />0.50000000 0.50000000 0.75000000 1.562500e-02 <br />0.50000000 0.75000000 0.00000000 1.562500e-02 <br />0.50000000 0.75000000 0.25000000 1.562500e-02 <br />0.50000000 0.75000000 0.50000000 1.562500e-02 <br />0.50000000 0.75000000 0.75000000 1.562500e-02 <br />0.75000000 0.00000000 0.00000000 1.562500e-02 <br />0.75000000 0.00000000 0.25000000 1.562500e-02 <br />0.75000000 0.00000000 0.50000000 1.562500e-02 <br />0.75000000 0.00000000 0.75000000 1.562500e-02 <br />0.75000000 0.25000000 0.00000000 1.562500e-02 <br />0.75000000 0.25000000 0.25000000 1.562500e-02 <br />0.75000000 0.25000000 0.50000000 1.562500e-02 <br />0.75000000 0.25000000 0.75000000 1.562500e-02 <br />0.75000000 0.50000000 0.00000000 1.562500e-02 <br />0.75000000 0.50000000 0.25000000 1.562500e-02 <br />0.75000000 0.50000000 0.50000000 1.562500e-02 <br />0.75000000 0.50000000 0.75000000 1.562500e-02 <br />0.75000000 0.75000000 0.00000000 1.562500e-02 <br />0.75000000 0.75000000 0.25000000 1.562500e-02 <br />0.75000000 0.75000000 0.50000000 1.562500e-02 <br />0.75000000 0.75000000 0.75000000 1.562500e-02</p>
<p> </p>
<p>====== skut6.win ======</p>
<p>#restart = plot<br />#wannier_plot = true<br />#bands_plot = true<br />#bands_plot_format = xmgr</p>
<p>num_bands = 100 <br />num_wann = 56<br />dis_win_max = 20.d0<br />dis_win_min = 2.d0<br />dis_froz_max = 8.1265 !Fermi energy<br />dis_num_iter = 1200<br />dis_mix_ratio = 1.d0</p>
<p>num_iter = 300<br />#num_print_cycles = 50</p>
<p>begin unit_cell_cart !body-centered cubic<br />bohr<br />8.475 8.475 8.475<br />-8.475 8.475 8.475<br />-8.475 -8.475 8.475<br />end unit_cell_cart</p>
<p>begin atoms_cart<br />bohr<br />Co 4.237500000 4.237500000 4.237500000<br />Co 4.237500000 12.712500000 12.712500000<br />Co 12.712500000 4.237500000 12.712500000<br />Co 12.712500000 12.712500000 4.237500000<br />Sb 0.000000000 5.695200000 2.695050000<br />Sb -2.695050000 0.000000000 5.695200000<br />Sb 0.000000000 -5.695200000 -2.695050000<br />Sb 2.695050000 0.000000000 -5.695200000<br />Sb 0.000000000 5.695200000 -2.695050000<br />Sb 5.695200000 2.695050000 0.000000000<br />Sb 0.000000000 -5.695200000 2.695050000<br />Sb -5.695200000 -2.695050000 0.000000000<br />Sb 2.695050000 0.000000000 5.695200000<br />Sb 5.695200000 -2.695050000 0.000000000<br />Sb -2.695050000 0.000000000 -5.695200000<br />Sb -5.695200000 2.695050000 0.000000000</p>
<p><br />End atoms_cart<br /><br />begin projections <br />Co:l=2:r=5<br />Sb:l=1:r=3<br />end projections <br /><br />begin kpoint_path<br />G 0.00000 0.00000 0.00000 H 0.50000 -0.50000 -0.50000<br />H 0.50000 -0.50000 -0.50000 P 0.75000 0.25000 -0.25000<br />P 0.75000 0.25000 -0.25000 N 0.50000 0.00000 0.00000<br />N 0.50000 0.00000 0.00000 G 0.00000 0.00000 0.00000<br />end kpoint_path</p>
<p><br />mp_grid = 4 4 4</p>
<p>begin kpoints<br />0.00000000 0.00000000 0.00000000 <br />0.00000000 0.00000000 0.25000000 <br />0.00000000 0.00000000 0.50000000 <br />0.00000000 0.00000000 0.75000000 <br />0.00000000 0.25000000 0.00000000 <br />0.00000000 0.25000000 0.25000000 <br />0.00000000 0.25000000 0.50000000 <br />0.00000000 0.25000000 0.75000000 <br />0.00000000 0.50000000 0.00000000 <br />0.00000000 0.50000000 0.25000000 <br />0.00000000 0.50000000 0.50000000 <br />0.00000000 0.50000000 0.75000000 <br />0.00000000 0.75000000 0.00000000 <br />0.00000000 0.75000000 0.25000000 <br />0.00000000 0.75000000 0.50000000 <br />0.00000000 0.75000000 0.75000000 <br />0.25000000 0.00000000 0.00000000 <br />0.25000000 0.00000000 0.25000000 <br />0.25000000 0.00000000 0.50000000 <br />0.25000000 0.00000000 0.75000000 <br />0.25000000 0.25000000 0.00000000 <br />0.25000000 0.25000000 0.25000000 <br />0.25000000 0.25000000 0.50000000 <br />0.25000000 0.25000000 0.75000000 <br />0.25000000 0.50000000 0.00000000 <br />0.25000000 0.50000000 0.25000000 <br />0.25000000 0.50000000 0.50000000 <br />0.25000000 0.50000000 0.75000000 <br />0.25000000 0.75000000 0.00000000 <br />0.25000000 0.75000000 0.25000000 <br />0.25000000 0.75000000 0.50000000 <br />0.25000000 0.75000000 0.75000000 <br />0.50000000 0.00000000 0.00000000 <br />0.50000000 0.00000000 0.25000000 <br />0.50000000 0.00000000 0.50000000 <br />0.50000000 0.00000000 0.75000000 <br />0.50000000 0.25000000 0.00000000 <br />0.50000000 0.25000000 0.25000000 <br />0.50000000 0.25000000 0.50000000 <br />0.50000000 0.25000000 0.75000000 <br />0.50000000 0.50000000 0.00000000 <br />0.50000000 0.50000000 0.25000000 <br />0.50000000 0.50000000 0.50000000 <br />0.50000000 0.50000000 0.75000000 <br />0.50000000 0.75000000 0.00000000 <br />0.50000000 0.75000000 0.25000000 <br />0.50000000 0.75000000 0.50000000 <br />0.50000000 0.75000000 0.75000000 <br />0.75000000 0.00000000 0.00000000 <br />0.75000000 0.00000000 0.25000000 <br />0.75000000 0.00000000 0.50000000 <br />0.75000000 0.00000000 0.75000000 <br />0.75000000 0.25000000 0.00000000 <br />0.75000000 0.25000000 0.25000000 <br />0.75000000 0.25000000 0.50000000 <br />0.75000000 0.25000000 0.75000000 <br />0.75000000 0.50000000 0.00000000 <br />0.75000000 0.50000000 0.25000000 <br />0.75000000 0.50000000 0.50000000 <br />0.75000000 0.50000000 0.75000000 <br />0.75000000 0.75000000 0.00000000 <br />0.75000000 0.75000000 0.25000000 <br />0.75000000 0.75000000 0.50000000 <br />0.75000000 0.75000000 0.75000000 <br />end kpoints</p>
<p>!!! -- Begin of BoltzWann input -- !!!<br />boltzwann = true<br />boltz_calc_also_dos = true<br />boltz_dos_energy_step = 0.01<br />smr_type = gauss<br />boltz_dos_adpt_smr = false<br />boltz_dos_smr_fixed_en_width = 0.03<br />kmesh = 60<br />boltz_mu_min = 6.<br />boltz_mu_max = 10.<br />boltz_mu_step = 0.01<br />boltz_temp_min = 300.<br />boltz_temp_max = 300.<br />boltz_temp_step = 50<br />boltz_relax_time = 10.<br />!! Next variable is commented because 2 is its default value<br />!num_elec_per_state = 2<br />!!! --- End of BoltzWann input --- !!!</p>
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