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<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif">Thank you very much for solving my confusion. I'm really using a Cartesian coordinate system. Thank you!!!<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif"><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:rkamadur@gitam.edu">Ramesh Kumar Kamadurai</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">4</span>月<span lang="EN-US">19</span>日<span lang="EN-US"> 2:22<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>;
<a href="mailto:shenjiale618@outlook.com">shenjiale618@outlook.com</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>
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<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" align="left" style="text-align:left"><span lang="EN-US">Dear <span style="color:black">Jiale Shen</span></span><span lang="EN-US" style="font-size:12.0pt"><o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="color:black">If i understand your question correctly you are asking why the following k-point values neither matches 1/A nor 2*pi/A. ?</span><span lang="EN-US"><o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Segoe UI",sans-serif;color:#343541">k-vaspkit k-vasprun.xml k-QE 1/A 2pi/A ? 0 0 0 0.019 0.00302 0.0174 0.038 0.00605 0.0347 0.05699 0.00907 0.0521 0.07599 0.01209 0.0694 0.09499 0.01512 0.0868 0.11399
0.01814 0.1042 0.13299 0.02117 0.1215 0.15198 0.02419 0.1389 0.17098 0.02721 0.1562 0.18998 0.03024 0.1736 0.20898 0.03326 0.191 0.22798 0.03628 0.2083 0.24697 0.03931 0.2257 0.26597 0.04233 0.243.</span><span lang="EN-US"> </span></p>
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<p class="MsoNormal"><span lang="EN-US"> check your scf input file whether atom positions are given in cartesian coordinates. If this is correct then what you have here in the 3rd column is the magnitude of the k-vector given in 1/A units and not necessarily
the same as your first column. If you have used the atom positions of both VASP and QE using the same units then these k-points will match. <span style="color:black"><br>
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<p class="MsoNormal"><span lang="EN-US">Regards</span></p>
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<p class="MsoNormal"><span lang="EN-US">Ramesh Kumar</span></p>
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<p class="MsoNormal"><span lang="EN-US">Assistant Professor</span></p>
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<p class="MsoNormal"><span lang="EN-US">GITAM University, India</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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