<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><div><br><div>Dear Giovanni, <br></div><div><br></div></div><div>When I set all weights to 1.0, the calculation gave the error below<br></div><div><br></div><div>K_POINTS tpiba_c<br>3 <br>0.0 0.0 0.0 1.0<br>0.5 0.0 0.0 1.0<br>0.0 0.5 0.0 1.0<br></div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div> Error in routine fft_type_set (6):<br> there are processes with no planes. Use pencil decomposition (-pd .true.)<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><font size="2" face="Arial"><br></font><font size="2" face="Arial">Any idea to remove this error?<br></font><div><hr style="margin: 0 0 10px 0;border: 0;border-bottom:1px solid #E4E5E6;height:0;line-height:0;font-size:0;padding: 20px 0 0 0;width: 50px;" align="left"><div style="font-size:14px;font-family:Verdana;color:#000;"><p><font size="1" face="Arial">Jibiao Li</font></p><p><font size="1" face="Arial">Department of Materials Science and Engineering</font></p><p><font size="1" face="Arial">Yangtze Normal University</font></p><p><font size="1" face="Arial">Juxian Avenue 16, Fuling, Chongqing, China 408100</font></p></div></div><div style="position: relative;"><div><br></div><div style="font-size: 12px;font-family: Arial Narrow;padding:2px 0 2px 0;">------------------ Original ------------------</div><div style="font-size: 12px;background:#efefef;padding:8px;"><div><b>From:</b> "Quantum ESPRESSO users Forum" <giovanni.cantele@spin.cnr.it>;</div><div><b>Date:</b> Wed, Sep 7, 2022 04:19 PM</div><div><b>To:</b> "Quantum ESPRESSO users Forum"<users@lists.quantum-espresso.org>;<wbr></div><div></div><div><b>Subject:</b> Re: [QE-users] error of band-structure calculations with tpiba_c</div></div><div><br></div><div dir="ltr"><div>Dear Jibiao Li,</div><div><br></div><div>I'm not very sure but I think that in specifying the k points in any format weights are mandatory even if not used.</div><div><br></div><div>As specified in the documentation</div><div><a href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1514">https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1514</a><br></div><div>In a non-scf calculation, weights do not affect the results.<br>If you just need eigenvalues and eigenvectors (for instance,<br>for a band-structure plot), weights can be set to any value<br>(for instance all equal to 1).<br></div><div><br></div><div>So, it is understood that you can set all weights to 1.0 or any other value for band structure calculations, but you must</div><div>specify some value.</div><div><br></div><div>Giovanni</div><br clear="all"><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><span style="color:rgb(0,0,0)">-- <br><br>Giovanni Cantele, PhD<br>CNR-SPIN<br>c/o Dipartimento di Fisica<br>Universita' di Napoli "Federico II"<br>Complesso Universitario M. S. Angelo - Ed. 6<br>Via Cintia, I-80126, Napoli, Italy<br><a href="mailto:giovanni.cantele@spin.cnr.it" style="color:rgb(17,85,204)" target="_blank">e-mail: giovanni.cantele@spin.cnr.it</a><br>Phone: +39 081 676910<br>Skype contact: giocan74<br><br>ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" style="color:rgb(17,85,204)" target="_blank">http://www.researcherid.com/rid/A-1951-2009</a><br>Web page: </span><a href="https://sites.google.com/view/giovanni-cantele/home" style="color:rgb(17,85,204)" target="_blank">https://sites.google.com/view/giovanni-cantele/home</a><br></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il giorno mer 7 set 2022 alle ore 09:03 Jibiao Li <<a href="mailto:jibiaoli@foxmail.com">jibiaoli@foxmail.com</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div><font size="2" face="Arial"><font size="2" face="Arial">Dear All,</font></font></div><div><font size="2" face="Arial"><font size="2" face="Arial"><br></font></font></div><div><font size="2" face="Arial"><font size="2" face="Arial">I am trying to do calculations for band-structure contour plots by using </font></font><font size="2" face="Arial"><font size="2" face="Arial">tpiba_c, but the calculation stopped and give an error below:</font></font></div><div><font size="2" face="Arial"><font size="2" face="Arial"><br></font></font></div><div><font size="2" face="Arial"><font size="2" face="Arial"><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% t</font></font></div><div><font size="2" face="Arial"><font size="2" face="Arial">ask # 9 from card_kpoints : error # 1<br> end of file while reading tpiba k points<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>Something wrong with my input format below?<br></font></font></div><div><br><font size="2" face="Arial"><font size="2" face="Arial"><font size="2" face="Arial">K_POINTS tpiba_c<br>3 <br>0.0 0.0 0.0<br>0.5 0.0 0.0<br>0.0 0.5 0.0</font></font></font></div><div><font size="2" face="Arial"><font size="2" face="Arial"></font> <br></font></div><div><font size="2" face="Arial">I look forward to receiving your solution.</font></div><div><font size="2" face="Arial"><br></font></div><div><br><hr style="margin:0px 0px 10px;border-width:0px 0px 1px;border-bottom-style:solid;border-bottom-color:rgb(228,229,230);height:0px;line-height:0;font-size:0px;padding:20px 0px 0px;width:50px" align="left"><p><font size="1" face="Arial">Jibiao Li</font></p><p><font size="1" face="Arial">Department of Materials Science and Engineering</font></p><p><font size="1" face="Arial">Yangtze Normal University</font></p><p><font size="1" face="Arial">Juxian Avenue 16, Fuling, Chongqing, China 408100</font></p><p><font size="1" face="Arial">Scopus Research ID: <a href="https://www.scopus.com/authid/detail.uri?authorId=54944118000" target="_blank"><font face="Arial"><font face="Arial"><font face="Arial"><font face="Arial">54944118000</font></font></font></font></a></font></p><p><font size="1" face="Arial">Web of Science Research ID: <span style="border:1px none windowtext;padding:0px"><a href="https://publons.com/researcher/2283103/jibiao-li/" title="https://publons.com/researcher/2283103/jibiao-li/" target="_blank">F-1905-2016</a></span></font></p><font style="font-family:Arial;font-size:small;margin:0px;padding:0px;border:0px;outline-width:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-stretch:inherit;line-height:inherit;vertical-align:top;white-space:normal;color:rgb(0,0,0)" size="2" face="Arial"><font face="Arial"><font face="Arial"><span style="font-style:inherit;font-variant-ligatures:inherit;font-variant-caps:inherit;font-variant-numeric:inherit;font-variant-alternates:inherit;font-variant-east-asian:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;margin:0px;padding:0px;border:0px;outline:0px;vertical-align:top"></span></font></font></font></div><div><font size="2" face="Arial"><br></font></div><div><font size="2" face="Arial">&CONTROL</font></div><font size="2" face="Arial"> calculation = 'nscf' ,<br> restart_mode = 'from_scratch' ,<br> outdir = './' ,<br> pseudo_dir = '/home/jibiaoli/pseudo/PAW' ,<br> prefix = 'top' ,<br> tstress = .true. ,<br> tprnfor = .true. ,<br> /<br> &SYSTEM<br> ibrav = 6,<br> celldm(1) = 10.833426245,<br> celldm(3) = 4.5,<br> nat = 26,<br> ntyp = 3,<br> ecutwfc = 49 ,<br> ecutrho = 451 ,<br> nspin = 2,<br> starting_magnetization(1) = -0.1,<br> starting_magnetization(2) = -0.1,<br> starting_magnetization(3) = 2.5,<br> input_dft = 'vdw-df' ,<br> occupations = 'smearing' ,<br> degauss = 0.02D0 ,<br> smearing = 'methfessel-paxton' ,<br> /<br> &ELECTRONS<br> electron_maxstep = 299,<br> mixing_beta = 0.2D0 ,<br> diagonalization = 'david' ,<br> /<br>ATOMIC_SPECIES<br> O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF <br> C 12.0107 C.pbe-n-kjpaw_psl.1.0.0.UPF <br> Fe 55.85 Fe.pbe-spn-kjpaw_psl.1.0.0.UPF<br>ATOMIC_POSITIONS angstrom <br>O 2.8664000000 2.8664000000 9.4012394775<br>C 2.8664000000 2.8664000000 8.2401634402<br>C 1.4317679395 1.4317679395 6.1720891643<br>C 1.4317679395 4.3010320605 6.1720891643<br>C 4.3010320605 1.4317679395 6.1720891643<br>C 4.3010320605 4.3010320605 6.1720891643<br>Fe 0.0000000000 0.0000000000 6.0340426424<br>Fe 0.0000000000 2.8664000000 6.0179725127<br>Fe 2.8664000000 0.0000000000 6.0179725127<br>Fe 2.8664000000 2.8664000000 6.4391387456<br>Fe 1.4540668643 1.4540668643 4.3300831677<br>Fe 1.4540668643 4.2787331357 4.3300831677<br>Fe 4.2787331357 1.4540668643 4.3300831677<br>Fe 4.2787331357 4.2787331357 4.3300831677<br>Fe 0.0000000000 0.0000000000 2.8664000000 0 0 0<br>Fe 0.0000000000 2.8664000000 2.8664000000 0 0 0<br>Fe 2.8664000000 0.0000000000 2.8664000000 0 0 0<br>Fe 2.8664000000 2.8664000000 2.8664000000 0 0 0<br>Fe 1.4332000000 1.4332000000 1.4332000000 0 0 0<br>Fe 1.4332000000 4.2996000000 1.4332000000 0 0 0<br>Fe 4.2996000000 1.4332000000 1.4332000000 0 0 0<br>Fe 4.2996000000 4.2996000000 1.4332000000 0 0 0<br>Fe 0.0000000000 0.0000000000 0.0000000000 0 0 0<br>Fe 0.0000000000 2.8664000000 0.0000000000 0 0 0<br>Fe 2.8664000000 0.0000000000 0.0000000000 0 0 0<br>Fe 2.8664000000 2.8664000000 0.0000000000 0 0 0<br>K_POINTS tpiba_c<br>3 <br>0.0 0.0 0.0<br>0.5 0.0 0.0<br>0.0 0.5 0.0<br><br></font><font size="2" face="Arial"><br></font><div><hr style="margin:0px 0px 10px;border-width:0px 0px 1px;border-bottom-style:solid;border-bottom-color:rgb(228,229,230);height:0px;line-height:0;font-size:0px;padding:20px 0px 0px;width:50px" align="left"></div><div> </div>_______________________________________________<br>
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