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Dear Yongsheng Zhang,
<div>thank you for the data. Indeed, this looks very strange. The parameters seem correct.</div>
<div>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?</div>
<div><br>
</div>
<div>I might need a couple of files more, let's continue this discussion offline.</div>
<div><br>
</div>
<div>Giovanni</div>
<div><br>
<div><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; ">
<div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">
<div>-- </div>
<div>Giovanni Pizzi<br>
Post-doctoral Research Scientist<br>
EPFL STI IMX THEOS<br>
MXC 340 (Bâtiment MXC)<br>
Station 12<br>
CH-1015 Lausanne (Switzerland)<br>
Phone: +41 21 69 31124<br>
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<br>
</div>
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<div>On 12 Feb 2015, at 18:18, Yongsheng Zhang wrote:</div>
<br class="Apple-interchange-newline">
<blockquote type="cite">
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<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_84833" dir="ltr"><span id="yui_3_16_0_1_1423709832363_84836">Dear Giovanni, </span></div>
<div id="yui_3_16_0_1_1423709832363_84833" dir="ltr"><span><br>
</span></div>
<div id="yui_3_16_0_1_1423709832363_84833" dir="ltr"><span id="yui_3_16_0_1_1423709832363_84837">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.</span></div>
<div id="yui_3_16_0_1_1423709832363_84833" dir="ltr"><span><br>
</span></div>
<div id="yui_3_16_0_1_1423709832363_84833" dir="ltr"><span>Thanks</span></div>
<div id="yui_3_16_0_1_1423709832363_84833" dir="ltr"><span><br>
</span></div>
<div id="yui_3_16_0_1_1423709832363_84833" dir="ltr"><span id="yui_3_16_0_1_1423709832363_85363">Yongsheng Zhang</span></div>
<div id="yui_3_16_0_1_1423709832363_84833" dir="ltr"><span><br>
</span></div>
<div id="yui_3_16_0_1_1423709832363_84833" dir="ltr">Materials Science and Engineering Department</div>
<div id="yui_3_16_0_1_1423709832363_84833" dir="ltr">Northwestern Univeristy</div>
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<div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;">
<div dir="ltr"><font size="2" face="Arial">On Thursday, February 12, 2015 3:53 PM, Giovanni Pizzi <<a href="mailto:giovanni.pizzi@epfl.ch">giovanni.pizzi@epfl.ch</a>> wrote:<br>
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<div>Dear Yongsheng Zhang,
<div><br clear="none">
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<div>it is difficult to say what is going on without also looking at your resulting output file.</div>
<div>I did not check the crystal structure - but I guess it is right as you say you are obtaining a good band structure.</div>
<div>The BoltzWann section seems ok at a first glance.</div>
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<div>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).</div>
<div>You can also plot a larger range for the chemical potential (changing boltz_mu_min/max) to find the region around the gap.</div>
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<div>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?)</div>
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<div>Thanks,</div>
<div>Giovanni</div>
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<div>P.S.: Could you sign your posts with your affiliation? Thanks!</div>
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<div style="word-wrap:break-word;">
<div>-- </div>
<div>Giovanni Pizzi<br clear="none">
Post-doctoral Research Scientist<br clear="none">
EPFL STI IMX THEOS<br clear="none">
MXC 340 (Bâtiment MXC)<br clear="none">
Station 12<br clear="none">
CH-1015 Lausanne (Switzerland)<br clear="none">
Phone: +41 21 69 31124<br clear="none">
</div>
<br clear="none">
</div>
<br clear="none" class="yiv0666240849Apple-interchange-newline">
<br clear="none" class="yiv0666240849Apple-interchange-newline">
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<div class="yiv0666240849yqt5107549541" id="yiv0666240849yqt49279">
<div>On 12 Feb 2015, at 05:52, Yongsheng Zhang wrote:</div>
<br clear="none" class="yiv0666240849Apple-interchange-newline">
<blockquote type="cite">
<div>
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<div dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673">Dear Wannier90,</div>
<div dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673"><br clear="none">
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<div dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673">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 dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673"><br clear="none">
</div>
<div dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673">Thanks </div>
<div dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673">Yongsheng Zhang</div>
<div dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673"><br clear="none">
</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
!!! -- Begin of BoltzWann input -- !!!</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
boltzwann = true</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
boltz_calc_also_dos = true</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
boltz_dos_energy_step = 0.01</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
smr_type = gauss</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
boltz_dos_adpt_smr = false</div>
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boltz_dos_smr_fixed_en_width = 0.03</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
kmesh = 40</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
boltz_mu_min = 7.5 </div>
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boltz_mu_max = 9</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
boltz_mu_step = 0.01</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
boltz_temp_min = 200.</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
boltz_temp_max = 1000.</div>
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boltz_temp_step = 10</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
boltz_relax_time = 10.</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
!! Next variable is commented because 2 is its default value</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
!num_elec_per_state = 2</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
!!! --- End of BoltzWann input --- !!!</div>
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<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
#restart = plot</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
#bands_plot = true</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
#bands_plot_format = xmgr</div>
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</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
num_bands = 100</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
num_wann = 56</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
dis_win_max = 16.d0</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
dis_win_min = 2.d0</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
dis_froz_max = 9.5d0</div>
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dis_froz_min = 2.0d0</div>
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dis_num_iter = 120</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
dis_mix_ratio = 1.d0</div>
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num_iter = 500</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
num_print_cycles = 50</div>
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begin unit_cell_cart</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
Ang</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
4.51926500000000 -4.51926500000000 -4.51926500000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
4.51926500000000 4.51926500000000 4.51926500000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
-4.51926500000000 -4.51926500000000 4.51926500000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
end unit_cell_cart</div>
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<br clear="none" class="yiv0666240849" style="">
</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
begin atoms_frac</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
Sb 0.66462600000000 0.15788400000000 0.82251000000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
Sb 0.66462600000000 0.84211600000000 0.50674200000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
Sb 0.33537400000000 0.15788400000000 0.49325800000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
Sb 0.33537400000000 0.84211600000000 0.17749000000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
Sb 0.15788400000000 0.49325800000000 0.33537400000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
Sb 0.15788400000000 0.82251000000000 0.66462600000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
Sb 0.82251000000000 0.66462600000000 0.15788400000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
Sb 0.50674200000000 0.66462600000000 0.84211600000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
Sb 0.17749000000000 0.33537400000000 0.84211600000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
Sb 0.49325800000000 0.33537400000000 0.15788400000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
Sb 0.84211600000000 0.50674200000000 0.66462600000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
Sb 0.84211600000000 0.17749000000000 0.33537400000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
Co 0.00000000000000 0.50000000000000 0.00000000000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
Co 0.00000000000000 0.00000000000000 0.50000000000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
Co 0.50000000000000 0.50000000000000 0.50000000000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
Co 0.50000000000000 0.00000000000000 0.00000000000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
End atoms_frac</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
<br clear="none" class="yiv0666240849" style="">
</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
begin projections</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
random</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
end projections</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
<br clear="none" class="yiv0666240849" style="">
</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
begin kpoint_path</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
G 0.00000 0.00000 0.0000 H 0.5 -0.5 0.5</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
H 0.5 -0.5 0.5 P 0.25 0.25 0.25</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
P 0.25 0.25 0.25 N 0.0 0.5 0.0</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
N 0.0 0.5 0.0 G 0.0 0.0 0.0</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
end kpoint_path</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
<br clear="none" class="yiv0666240849" style="">
</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
<br clear="none" class="yiv0666240849" style="">
</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
mp_grid = 4 4 4</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
<br clear="none" class="yiv0666240849" style="">
</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
begin kpoints</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.00000000 0.00000000 0.00000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.00000000 0.00000000 0.25000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.00000000 0.00000000 0.50000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.00000000 0.00000000 0.75000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.00000000 0.25000000 0.00000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.00000000 0.25000000 0.25000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.00000000 0.25000000 0.50000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.00000000 0.25000000 0.75000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.00000000 0.50000000 0.00000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.00000000 0.50000000 0.25000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.00000000 0.50000000 0.50000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.00000000 0.50000000 0.75000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.00000000 0.75000000 0.00000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.00000000 0.75000000 0.25000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.00000000 0.75000000 0.50000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.00000000 0.75000000 0.75000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.25000000 0.00000000 0.00000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.25000000 0.00000000 0.25000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.25000000 0.00000000 0.50000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.25000000 0.00000000 0.75000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.25000000 0.25000000 0.00000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.25000000 0.25000000 0.25000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.25000000 0.25000000 0.50000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.25000000 0.25000000 0.75000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.25000000 0.50000000 0.00000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.25000000 0.50000000 0.25000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.25000000 0.50000000 0.50000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.25000000 0.50000000 0.75000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.25000000 0.75000000 0.00000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.25000000 0.75000000 0.25000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.25000000 0.75000000 0.50000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.25000000 0.75000000 0.75000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.50000000 0.00000000 0.00000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.50000000 0.00000000 0.25000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.50000000 0.00000000 0.50000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.50000000 0.00000000 0.75000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.50000000 0.25000000 0.00000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.50000000 0.25000000 0.25000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.50000000 0.25000000 0.50000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.50000000 0.25000000 0.75000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.50000000 0.50000000 0.00000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.50000000 0.50000000 0.25000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.50000000 0.50000000 0.50000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.50000000 0.50000000 0.75000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.50000000 0.75000000 0.00000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.50000000 0.75000000 0.25000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.50000000 0.75000000 0.50000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.50000000 0.75000000 0.75000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.75000000 0.00000000 0.00000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.75000000 0.00000000 0.25000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.75000000 0.00000000 0.50000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.75000000 0.00000000 0.75000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.75000000 0.25000000 0.00000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.75000000 0.25000000 0.25000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.75000000 0.25000000 0.50000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.75000000 0.25000000 0.75000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.75000000 0.50000000 0.00000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.75000000 0.50000000 0.25000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.75000000 0.50000000 0.50000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.75000000 0.50000000 0.75000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.75000000 0.75000000 0.00000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.75000000 0.75000000 0.25000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.75000000 0.75000000 0.50000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
0.75000000 0.75000000 0.75000000</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
end kpoints</div>
<div class="yiv0666240849" style=""><br clear="none" class="yiv0666240849" style="">
</div>
<div class="yiv0666240849" dir="ltr" id="yiv0666240849yui_3_16_0_1_1423709832363_17673" style="">
<br clear="none" class="yiv0666240849" style="">
</div>
</div>
</div>
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<span><boltz.tar.gz></span><span><band.pdf></span></blockquote>
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