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<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt">Thanks for your reply! But I</span><span style="font-size:12.0pt">’<span lang="EN-US">m still confused about the unit of k, and I compared two systems, one Si and the other my structure. The band
calculations were performed with VASP and QE respectively, and the exported data classified and sorted out. For the convenience of presentation, I only copied the first 15 data points here. The first column below is the k value in BAND.dat that I output through
vaspkit program, the second column is the k value in the exported data through the analysis of vasprun.xml by p4vasp, and the third column is the k value of the exported data through the bands. x module of qe6.6. The unit of vaspkit output k is known to be
1/A, and the unit of vasprun.xml is 2pi/A. The two units of qe output confuse me, for the Si system, I think the unit is 1/Bohr, whereas in the other system it is obviously not 1/Bohr. Why are the data output by QE's bands.x so different in unit?
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt">Si system<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt">k-vaspkit k-vasprun.xml k-QE<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt">1/A 2pi/A ?<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt">0 0 0<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt">0.06121 0.00974 0.0354<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt">0.12241 0.01948 0.0707<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt">0.18362 0.02922 0.1061<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt">0.24482 0.03896 0.1414<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt">0.30603 0.04871 0.1768<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt">0.36723 0.05845 0.2121<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt">0.42844 0.06819 0.2475<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt">0.48964 0.07793 0.2828<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt">0.55085 0.08767 0.3182<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt">0.61206 0.09741 0.3536<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt">0.67326 0.10715 0.3889<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt">0.73447 0.11689 0.4243<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt">0.79567 0.12664 0.4596<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt">0.85688 0.13638 0.495<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt">My system<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt">k-vaspkit k-vasprun.xml k-QE<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt">1/A 2pi/A ?<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt">0 0 0<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt">0.019 0.00302 0.0174<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt">0.038 0.00605 0.0347<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt">0.05699 0.00907 0.0521<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt">0.07599 0.01209 0.0694<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt">0.09499 0.01512 0.0868<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt">0.11399 0.01814 0.1042<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt">0.13299 0.02117 0.1215<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt">0.15198 0.02419 0.1389<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt">0.17098 0.02721 0.1562<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt">0.18998 0.03024 0.1736<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt">0.20898 0.03326 0.191<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt">0.22798 0.03628 0.2083<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt">0.24697 0.03931 0.2257<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt">0.26597 0.04233 0.243<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt">--<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt">Best Regards<br>
Jiale Shen<br>
Ph.D. Student<b><o:p></o:p></b></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt">Beijing Institute of Technology<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal">从<span lang="EN-US"> Windows </span>版<span lang="EN-US"><a href="https://go.microsoft.com/fwlink/?LinkId=550986"><span lang="EN-US"><span lang="EN-US">邮件</span></span></a></span>发送</p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:SimSun"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="border:none;padding:0cm"><b>发件人<span lang="EN-US">: </span>
</b><span lang="EN-US"><a href="mailto:paolo.giannozzi@uniud.it">Paolo Giannozzi</a><br>
</span><b>发送时间<span lang="EN-US">: </span></b><span lang="EN-US">2023</span>年<span lang="EN-US">3</span>月<span lang="EN-US">24</span>日<span lang="EN-US"> 15:32<br>
</span><b>收件人<span lang="EN-US">: </span></b><span lang="EN-US"><a href="mailto:users@lists.quantum-espresso.org">Quantum ESPRESSO users Forum</a><br>
</span><b>抄送<span lang="EN-US">: </span></b><span lang="EN-US"><a href="mailto:shenjiale618@outlook.com">jiale shen</a><br>
</span><b>主题<span lang="EN-US">: </span></b><span lang="EN-US">Re: [QE-users] Effective mass and the unit of k</span></p>
</div>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:SimSun"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Usually k-points in band plots are in 2\pi/a units<br>
<br>
On 23/03/2023 18:54, jiale shen wrote:<br>
> <br>
> You don't often get email from shenjiale618@outlook.com. Learn why this <br>
> is important <</span><span lang="EN-US"><a href="https://aka.ms/LearnAboutSenderIdentification"><span style="font-size:11.0pt">https://aka.ms/LearnAboutSenderIdentification</span></a></span><span lang="EN-US" style="font-size:11.0pt">><br>
> <br>
> <br>
> Dear QE users:<br>
> <br>
> I want to fit the bandstructure data calculated by qe6.6 to obtain the <br>
> effective mass. We used the bands. x module to obtain the band.dat.gnu. <br>
> What is the unit of the first column k? For example, the first column <br>
> unit given by vaspkit is 1/A. Does anyone know the exact unit of the <br>
> first column obtained by bands. x? "CELL_PARAMETERS (angstrom)" set in <br>
> my input file.Any procedure on QE calculate the effective mass of 3D <br>
> system?**<br>
> <br>
> --<br>
> <br>
> <br>
> Best Regards<br>
> Jiale Shen<br>
> Ph.D. Student**<br>
> <br>
> Beijing Institute of Technology<br>
> <br>
> </span><span style="font-size:11.0pt">从<span lang="EN-US">Windows </span>版邮件<span lang="EN-US">
<br>
> <https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F <br>
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> <br>
> <br>
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<br>
-- <br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:SimSun"><o:p> </o:p></span></p>
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