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Dear Yongsheng Zhang,
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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>
<div><br>
</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>
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</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>
</div>
<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 apple-content-edited="true"><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; ">
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<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>
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</div>
</span><br class="Apple-interchange-newline">
</span><br class="Apple-interchange-newline">
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<br>
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<div>On 12 Feb 2015, at 05:52, Yongsheng Zhang wrote:</div>
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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_17673" dir="ltr">Dear Wannier90,</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr"><br>
</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr">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 id="yui_3_16_0_1_1423709832363_17673" dir="ltr"><br>
</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr">Thanks </div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr">Yongsheng Zhang</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr"><br>
</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">!!! -- Begin of BoltzWann input -- !!!</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">boltzwann = true</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">boltz_calc_also_dos = true</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">boltz_dos_energy_step = 0.01</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">smr_type = gauss</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">boltz_dos_adpt_smr = false</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">boltz_dos_smr_fixed_en_width = 0.03</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">kmesh = 40</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">boltz_mu_min = 7.5 </div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">boltz_mu_max = 9</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">boltz_mu_step = 0.01</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">boltz_temp_min = 200.</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">boltz_temp_max = 1000.</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">boltz_temp_step = 10</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">boltz_relax_time = 10.</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">!! Next variable is commented because 2 is its default value</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">!num_elec_per_state = 2</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">!!! --- End of BoltzWann input --- !!!</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""><br class="" style="">
</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">#restart = plot</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">#bands_plot = true</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">#bands_plot_format = xmgr</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""><br class="" style="">
</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">num_bands = 100</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">num_wann = 56</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">dis_win_max = 16.d0</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">dis_win_min = 2.d0</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">dis_froz_max = 9.5d0</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">dis_froz_min = 2.0d0</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">dis_num_iter = 120</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">dis_mix_ratio = 1.d0</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""><br class="" style="">
</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">num_iter = 500</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">num_print_cycles = 50</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""><br class="" style="">
</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">begin unit_cell_cart</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">Ang</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 4.51926500000000 -4.51926500000000 -4.51926500000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 4.51926500000000 4.51926500000000 4.51926500000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> -4.51926500000000 -4.51926500000000 4.51926500000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">end unit_cell_cart</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""><br class="" style="">
</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">begin atoms_frac</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">Sb 0.66462600000000 0.15788400000000 0.82251000000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">Sb 0.66462600000000 0.84211600000000 0.50674200000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">Sb 0.33537400000000 0.15788400000000 0.49325800000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">Sb 0.33537400000000 0.84211600000000 0.17749000000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">Sb 0.15788400000000 0.49325800000000 0.33537400000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">Sb 0.15788400000000 0.82251000000000 0.66462600000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">Sb 0.82251000000000 0.66462600000000 0.15788400000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">Sb 0.50674200000000 0.66462600000000 0.84211600000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">Sb 0.17749000000000 0.33537400000000 0.84211600000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">Sb 0.49325800000000 0.33537400000000 0.15788400000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">Sb 0.84211600000000 0.50674200000000 0.66462600000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">Sb 0.84211600000000 0.17749000000000 0.33537400000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">Co 0.00000000000000 0.50000000000000 0.00000000000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">Co 0.00000000000000 0.00000000000000 0.50000000000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">Co 0.50000000000000 0.50000000000000 0.50000000000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">Co 0.50000000000000 0.00000000000000 0.00000000000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">End atoms_frac</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""><br class="" style="">
</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">begin projections</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">random</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">end projections</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""><br class="" style="">
</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">begin kpoint_path</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">G 0.00000 0.00000 0.0000 H 0.5 -0.5 0.5</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">H 0.5 -0.5 0.5 P 0.25 0.25 0.25</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">P 0.25 0.25 0.25 N 0.0 0.5 0.0</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">N 0.0 0.5 0.0 G 0.0 0.0 0.0</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">end kpoint_path</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""><br class="" style="">
</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""><br class="" style="">
</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">mp_grid = 4 4 4</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""><br class="" style="">
</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">begin kpoints</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.00000000 0.00000000 0.00000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.00000000 0.00000000 0.25000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.00000000 0.00000000 0.50000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.00000000 0.00000000 0.75000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.00000000 0.25000000 0.00000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.00000000 0.25000000 0.25000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.00000000 0.25000000 0.50000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.00000000 0.25000000 0.75000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.00000000 0.50000000 0.00000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.00000000 0.50000000 0.25000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.00000000 0.50000000 0.50000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.00000000 0.50000000 0.75000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.00000000 0.75000000 0.00000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.00000000 0.75000000 0.25000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.00000000 0.75000000 0.50000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.00000000 0.75000000 0.75000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.25000000 0.00000000 0.00000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.25000000 0.00000000 0.25000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.25000000 0.00000000 0.50000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.25000000 0.00000000 0.75000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.25000000 0.25000000 0.00000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.25000000 0.25000000 0.25000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.25000000 0.25000000 0.50000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.25000000 0.25000000 0.75000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.25000000 0.50000000 0.00000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.25000000 0.50000000 0.25000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.25000000 0.50000000 0.50000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.25000000 0.50000000 0.75000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.25000000 0.75000000 0.00000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.25000000 0.75000000 0.25000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.25000000 0.75000000 0.50000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.25000000 0.75000000 0.75000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.50000000 0.00000000 0.00000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.50000000 0.00000000 0.25000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.50000000 0.00000000 0.50000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.50000000 0.00000000 0.75000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.50000000 0.25000000 0.00000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.50000000 0.25000000 0.25000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.50000000 0.25000000 0.50000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.50000000 0.25000000 0.75000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.50000000 0.50000000 0.00000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.50000000 0.50000000 0.25000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.50000000 0.50000000 0.50000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.50000000 0.50000000 0.75000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.50000000 0.75000000 0.00000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.50000000 0.75000000 0.25000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.50000000 0.75000000 0.50000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.50000000 0.75000000 0.75000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.75000000 0.00000000 0.00000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.75000000 0.00000000 0.25000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.75000000 0.00000000 0.50000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.75000000 0.00000000 0.75000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.75000000 0.25000000 0.00000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.75000000 0.25000000 0.25000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.75000000 0.25000000 0.50000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.75000000 0.25000000 0.75000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.75000000 0.50000000 0.00000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.75000000 0.50000000 0.25000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.75000000 0.50000000 0.50000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.75000000 0.50000000 0.75000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.75000000 0.75000000 0.00000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.75000000 0.75000000 0.25000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.75000000 0.75000000 0.50000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""> 0.75000000 0.75000000 0.75000000</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style="">end kpoints</div>
<div class="" style=""><br class="" style="">
</div>
<div id="yui_3_16_0_1_1423709832363_17673" dir="ltr" class="" style=""><br class="" style="">
</div>
</div>
</div>
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</blockquote>
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