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<div class="moz-cite-prefix">Dear all,<br>
<br>
just as a follow-up on the previous email: we have investigated
the issue with Yongsheng Zhang, and we realized that the
discrepancy is due to the different lattice constants used in the
two calculations (which in turn change significantly the bandgap).<br>
<br>
As the (DFT) bandgap is very small for this material, even small
changes can significantly affect the Seebeck coefficient at room
temperature due to the different concentration of intrinsic
carriers at a given chemical potential, as it can be seen e.g. by
a simple two-band model.<br>
<br>
Giovanni<br>
<br>
<br>
On 02/12/2015 10:43 PM, Giovanni Pizzi wrote:<br>
</div>
<blockquote cite="mid:1AD57288-3089-4E98-A220-979CA6255C67@epfl.ch"
type="cite">
<meta http-equiv="Content-Type" content="text/html;
charset=windows-1252">
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:
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orphans: 2; text-align: -webkit-auto; text-indent: 0px;
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-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>
</div>
<br>
</div>
</span><br class="Apple-interchange-newline">
</span><br class="Apple-interchange-newline">
</div>
<br>
<div>
<div>On 12 Feb 2015, at 18:18, Yongsheng Zhang wrote:</div>
<br class="Apple-interchange-newline">
<blockquote type="cite">
<div>
<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>
<div class="qtdSeparateBR"><br>
<br>
</div>
<div class="yahoo_quoted" style="display: block;">
<div style="font-family: HelveticaNeue, Helvetica
Neue, Helvetica, Arial, Lucida Grande, sans-serif;
font-size: 16px;">
<div style="font-family: HelveticaNeue, Helvetica
Neue, Helvetica, Arial, Lucida Grande, sans-serif;
font-size: 16px;">
<div dir="ltr"><font face="Arial" size="2">On
Thursday, February 12, 2015 3:53 PM, Giovanni
Pizzi <<a moz-do-not-send="true"
href="mailto:giovanni.pizzi@epfl.ch">giovanni.pizzi@epfl.ch</a>>
wrote:<br>
</font></div>
<br>
<br>
<div class="y_msg_container">
<div id="yiv0666240849">
<div>Dear Yongsheng Zhang,
<div><br clear="none">
</div>
<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>
<div><br clear="none">
</div>
<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>
<div><br clear="none">
</div>
<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>
<div><br clear="none">
</div>
<div>Thanks,</div>
<div>Giovanni</div>
<div><br clear="none">
</div>
<div><br clear="none">
</div>
<div>P.S.: Could you sign your posts with
your affiliation? Thanks!</div>
<div><br clear="none">
</div>
<div><br clear="none">
<div><span
class="yiv0666240849Apple-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-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;font-size:medium;"><span
class="yiv0666240849Apple-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-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;font-size:medium;"></span></span>
<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
class="yiv0666240849Apple-interchange-newline"
clear="none">
<br
class="yiv0666240849Apple-interchange-newline"
clear="none">
</div>
<br clear="none">
<div>
<div class="yiv0666240849yqt5107549541"
id="yiv0666240849yqt49279">
<div>On 12 Feb 2015, at 05:52,
Yongsheng Zhang wrote:</div>
<br
class="yiv0666240849Apple-interchange-newline"
clear="none">
<blockquote type="cite">
<div>
<div
style="color:#000;background-color:#fff;font-family:HelveticaNeue,
Helvetica Neue, Helvetica,
Arial, Lucida Grande,
sans-serif;font-size:16px;">
<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">
</div>
<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>
<div class="yiv0666240849"
dir="ltr"
id="yiv0666240849yui_3_16_0_1_1423709832363_17673"
style="">
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>
<div class="yiv0666240849"
dir="ltr"
id="yiv0666240849yui_3_16_0_1_1423709832363_17673"
style="">
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>
<div class="yiv0666240849"
dir="ltr"
id="yiv0666240849yui_3_16_0_1_1423709832363_17673"
style="">
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>
<div class="yiv0666240849"
dir="ltr"
id="yiv0666240849yui_3_16_0_1_1423709832363_17673"
style="">
<br class="yiv0666240849"
style="" clear="none">
</div>
<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>
<div class="yiv0666240849"
dir="ltr"
id="yiv0666240849yui_3_16_0_1_1423709832363_17673"
style="">
<br class="yiv0666240849"
style="" clear="none">
</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>
<div class="yiv0666240849"
dir="ltr"
id="yiv0666240849yui_3_16_0_1_1423709832363_17673"
style="">
dis_froz_min = 2.0d0</div>
<div class="yiv0666240849"
dir="ltr"
id="yiv0666240849yui_3_16_0_1_1423709832363_17673"
style="">
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>
<div class="yiv0666240849"
dir="ltr"
id="yiv0666240849yui_3_16_0_1_1423709832363_17673"
style="">
<br class="yiv0666240849"
style="" clear="none">
</div>
<div class="yiv0666240849"
dir="ltr"
id="yiv0666240849yui_3_16_0_1_1423709832363_17673"
style="">
num_iter = 500</div>
<div class="yiv0666240849"
dir="ltr"
id="yiv0666240849yui_3_16_0_1_1423709832363_17673"
style="">
num_print_cycles = 50</div>
<div class="yiv0666240849"
dir="ltr"
id="yiv0666240849yui_3_16_0_1_1423709832363_17673"
style="">
<br class="yiv0666240849"
style="" clear="none">
</div>
<div class="yiv0666240849"
dir="ltr"
id="yiv0666240849yui_3_16_0_1_1423709832363_17673"
style="">
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>
<div class="yiv0666240849"
dir="ltr"
id="yiv0666240849yui_3_16_0_1_1423709832363_17673"
style="">
<br class="yiv0666240849"
style="" clear="none">
</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 class="yiv0666240849"
style="" clear="none">
</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 class="yiv0666240849"
style="" clear="none">
</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 class="yiv0666240849"
style="" clear="none">
</div>
<div class="yiv0666240849"
dir="ltr"
id="yiv0666240849yui_3_16_0_1_1423709832363_17673"
style="">
<br class="yiv0666240849"
style="" clear="none">
</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 class="yiv0666240849"
style="" clear="none">
</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
class="yiv0666240849"
style="" clear="none">
</div>
<div class="yiv0666240849"
dir="ltr"
id="yiv0666240849yui_3_16_0_1_1423709832363_17673"
style="">
<br class="yiv0666240849"
style="" clear="none">
</div>
</div>
</div>
_______________________________________________<br clear="none">
Wannier mailing list<br clear="none">
<a moz-do-not-send="true"
rel="nofollow" shape="rect"
ymailto="mailto:Wannier@quantum-espresso.org"
target="_blank"
href="mailto:Wannier@quantum-espresso.org">Wannier@quantum-espresso.org</a><br
clear="none">
<a moz-do-not-send="true"
href="http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier">http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier</a><br
clear="none">
</blockquote>
</div>
</div>
<br clear="none">
</div>
</div>
</div>
<br>
<br>
</div>
</div>
</div>
</div>
</div>
</div>
<span><boltz.tar.gz></span><span><band.pdf></span></blockquote>
</div>
<br>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
Wannier mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Wannier@quantum-espresso.org">Wannier@quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier">http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier</a>
</pre>
</blockquote>
<br>
<br>
<pre class="moz-signature" cols="72">--
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</pre>
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