<div dir="ltr"><div>50 is the number of k-points in the IBZ Irreducible Brillouin Zone for full lattice symmetry (24 symmetry operations). Your cell has 12 symmetries and the IBZ contains more points.</div><div><br></div><div>Paolo<br></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Mar 23, 2019 at 2:53 PM Hüseyin Yasin Uzunok <<a href="mailto:hyuzunok@sakarya.edu.tr">hyuzunok@sakarya.edu.tr</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr">Dear community,<div><br></div><div>I have got a question of the produced k-point numbers in the QE program. When I use kpoints.x, I have obtain below results;</div><div><br></div><div><div><br></div><div> ***************************************************</div><div> * *</div><div> * Welcome to the special points world! *</div><div> *________________________________________________ *</div><div> * 1 = cubic p (sc ) 8 = orthor p (so ) *</div><div> * 2 = cubic f (fcc) 9 = orthor base-cent. *</div><div> * 3 = cubic i (bcc) 10 = orthor face-cent. *</div><div> * 4 = hex & trig p 11 = orthor body-cent. *</div><div> * 5 = trigonal r 12 = monoclinic p *</div><div> * 6 = tetrag p (st ) 13 = monocl base-cent. *</div><div> * 7 = tetrag i (bct) 14 = triclinic p *</div><div> ***************************************************</div><div><br></div><div> bravais lattice >> 4</div><div> filout [mesh_k] >> ll</div><div> enter celldm(3) >> 1.2544</div><div> mesh: n1 n2 n3 >> 8 8 8</div><div> mesh: k1 k2 k3 (0 no shift, 1 shifted) >> 0 0 0</div><div> write all k? [f] >></div><div><br></div><div> # of k-points == 50 of 512</div><div><br></div><div><br></div><div>On the other hand when I tried to calculate a similar hexagonal material that is given in the attached file, it gave 60 k-points instead of 50. This has happened time to time, but I could not figure how to overcome it. Is there anyone know the reason or how to overcome it?</div><div><br></div><div>Thanks in advance.</div><div><br></div><div>Yasin</div><div><br></div>-- <br><div dir="ltr" class="gmail-m_5705732840071595064gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><div><div>-----------------------------------------------------------<br><br></div><span style="color:rgb(0,0,255)"><b><span style="background-color:rgb(255,255,255)">Arş. Gör. Dr. H. Yasin UZUNOK<br><span></span>Res. Asst. Dr. H. Yasin UZUNOK</span></b></span></div><div><span style="color:rgb(0,0,255)"><b><span style="background-color:rgb(255,255,255)"><br></span></b></span></div><span style="color:rgb(0,0,255)"><b><span style="background-color:rgb(255,255,255)">Sakarya Üniversitesi Fizik B<span></span>ölümü<br></span></b></span></div><div><span style="color:rgb(0,0,255)"><b><span style="background-color:rgb(255,255,255)">Sakarya University Physics Department</span></b></span></div><div><span style="color:rgb(0,0,255)"><b><span style="background-color:rgb(255,255,255)"><br></span></b></span></div><span style="color:rgb(0,0,255)"><b><span style="background-color:rgb(255,255,255)">Tel:+90 264 2956192</span></b></span></div><div><font color="#0000ff"><b>Gsm: +90 554 7300135<br></b></font>--------------------------------------------------<br></div></div></div></div></div></div></div></div>
_______________________________________________<br>
users mailing list<br>
<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>