<div dir="ltr"><div>Dear all users,</div><div><br></div><div>Hello.</div><div><br></div><div>I calculate for superconducting parameters using QE+EPW,</div><div>My system is body-centered tetragonal structure(No. 139, ibrav=7).</div><div><br></div><div>I have two question, but same problem.</div><div><br></div><div>First, </div><div>in ph.x process, the 4 q-points are shown for 2x2x2 q-mesh.</div><div>For lambda.x calculation, when I got an weight value using kpoint.x, </div><div>the meshes are different with the q-points in ph.out file.</div><div><br></div><div>Q) what is fifth number in the generated file? For example, 3 in 4th low or 2 in 7th low?</div><div>Q) How can I match the q-points in ph.out and generted out file?</div><div><br></div><div>===================================================<br></div>In ph.out file.<div><br></div><div><div> Dynamical matrices for ( 2, 2, 2) uniform grid of q-points</div><div> ( 4q-points):</div><div> N xq(1) xq(2) xq(3)</div><div> 1 0.000000000 0.000000000 0.000000000</div><div> 2 0.500000000 0.000000000 -0.146200241</div><div> 3 0.500000000 -0.500000000 -0.292400482</div><div> 4 0.000000000 0.000000000 -0.292400482</div><div><br></div><div>In generated out file from kpoints.x<br></div><div><div> 8</div><div> 1 0.0000000 0.0000000 0.0000000 1.00</div><div> 2 0.5000000 -0.5000000 0.0000000 2.00</div><div> 3 0.0000000 0.5000000 0.1462002 4.00</div><div> 4 0.5000000 0.0000000 0.1462002 0.00 3</div><div> 5 -0.5000000 0.0000000 0.1462002 0.00 3</div><div> 6 0.0000000 -0.5000000 0.1462002 0.00 3</div><div> 7 -0.5000000 0.5000000 0.2924005 0.00 2</div><div> 8 0.0000000 0.0000000 0.2924005 1.00</div></div><div>=====================================================</div><div><br></div><div><br></div><div>Second,</div><div>In EPW calculation, there are 5 process.</div><div><br></div><div>for getting a phonon dispersion</div><div>1. pw.x <<a href="http://scf.in">scf.in</a>> scf.out</div><div>2. ph.x <<a href="http://ph.in">ph.in</a>> ph.out</div><div><br></div><div>for epw process</div><div>3. pw.x <<a href="http://scf.in">scf.in</a>> scf.out</div><div>4. pw.x <<a href="http://nscf.in">nscf.in</a>> nscf.out</div><div>5. epw.x <<a href="http://epw.in">epw.in</a>> epw.out</div><div><br></div><div>In the nscf calculation, I need the nscf klist consistent with elph k-point grids.</div><div>2x2x2 q-points need 8 nscf klist(satisfying with positive k-points in 1BZ).</div><div>I used the generated klist from kpoins.x, however this klist should be positive value.</div><div><br></div><div><div> 8</div><div> 0.0000000 0.0000000 0.0000000 </div><div> 0.5000000 0.5000000 0.0000000 </div><div> 0.0000000 0.5000000 0.1462002 </div><div> 0.5000000 0.0000000 0.1462002 </div><div> 0.5000000 0.0000000 0.1462002 </div><div> 0.0000000 0.5000000 0.1462002 </div><div> 0.5000000 0.5000000 0.2924005 </div><div> 0.0000000 0.0000000 0.2924005</div></div><div><br></div><div>But, 3th and 6th low are same point. 4th and 5th also are same.</div><div>So, I need other two values.</div><div><br></div><div>Q ) Any good idea?</div><div><br></div><div>Also, could you suggest any literature or reference?</div><div><br></div><div><br></div><div><br></div><div>Thank you,</div><div>Myung-Chul.</div><div><br></div> <br>===========================================<br><br>Myung-Chul Jung <br><br>Ph. D student<br><br>Department of Applied Physics<br><br>Korea University, Sejong campus <br><br>2511 Sejong-ro, Sejong<br><br>30019, Republic of Korea <br><br>============================================
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