<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear all,<div class=""><br class=""></div><div class="">I’ve experienced a “strange” (?) behaviour in an NSCF calculation. I’m using Quantum-ESPRESSO v. 6.4 on CINECA-Marconi.</div><div class=""><br class=""></div><div class="">The calculation is with no symmetry ("No symmetry found”) and lists 19 k-points at the beginning of the calculation.</div><div class="">In the input the k-point specification is obtained through</div><div class="">K_POINTS { automatic }<br class="">36 1 1 0 0 0 </div><div class=""><br class=""></div><div class="">If I</div><div class="">grep "k =.*bands " NSCF.out | wc</div><div class="">19 lines are correctly found in the output.</div><div class="">However</div><div class="">grep "Computing" NSCF.out </div><div class="">returns</div><div class=""> Computing kpt #: 1<br class=""> Computing kpt #: 2<br class=""> Computing kpt #: 3<br class=""> Computing kpt #: 4<br class=""> Computing kpt #: 5<br class=""> Computing kpt #: 6<br class=""> Computing kpt #: 7<br class=""> Computing kpt #: 8<br class=""> Computing kpt #: <br class=""> Computing kpt #: 10</div><div class="">as if only 10 k-points were considered in the calculation. Even more strangely, by analizing the cpu-time information, I get</div><div class=""> Computing kpt #: 1<br class=""> c_bands: 56 eigenvalues not converged<br class=""> total cpu time spent up to now is 13728.9 secs</div><div class="">[….]</div><div class=""> Computing kpt #: 10<br class=""> c_bands: 48 eigenvalues not converged<br class=""> total cpu time spent up to now is 133710.2 secs</div><div class=""><br class=""></div><div class="">that is, the time for 10 k-points, is about 10 times that for a single k-point. However, the full calculation takes</div><div class=""> PWSCF : 1d13h59m CPU 1d15h18m WALL</div><div class="">about 1d and 13 hours, that is 37 hours that correspond to about 133000 seconds. So it seems that the whole calculation</div><div class="">takes the same time as taken for the first 10 k-points.</div><div class=""><br class=""></div><div class="">So, the questions are:</div><div class=""><br class=""></div><div class="">1) why only 10 “Computing ….” lines are printed in output?</div><div class="">2) How can I be sure that the code effectively computed the k-points from 11 to 19 (and if it did not do it, what are</div><div class="">the eigenvalues printed at the and of the output for those k-points)?</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">Maybe I’m missing something very trivial (in the case I apologise for that!), but I cannot figure out what!</div><div class=""><br class=""></div><div class="">I also checked PW/src/c_bands.f90 and it seems that the line </div><div class=""> IF ( iverbosity > 0 ) WRITE( stdout, 9001 ) ik</div><div class="">is within the loop</div><div class="">k_loop: DO ik = ik_+1, nks</div><div class="">so the printing of the message with format</div><div class="">9001 FORMAT(/' Computing kpt #: ',I5 )</div><div class="">should occur for either all k-points or none of them.</div><div class=""><br class=""></div><div class="">I thank you in advance for any suggestion.</div><div class=""><br class=""></div><div class="">Giovanni</div><div class=""><br class=""></div><div class=""><br class=""><div class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">-- <br class=""><br class="">Giovanni Cantele, PhD</span></div><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy</span></div><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class=""><a href="mailto:giovanni.cantele@spin.cnr.it" class="">e-mail: giovanni.cantele@spin.cnr.it</a></span></div><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""> <a href="mailto:gcantele@gmail.com" class="">gcantele@gmail.com</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class="">Web page:<span class="Apple-converted-space"> </span></span><a href="https://sites.google.com/view/giovanni-cantele" class="">https://sites.google.com/view/giovanni-cantele</a></div></div></div></div>
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