<div><div>Dear Pascal Boulet,</div><div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";"><br></div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Thank you very much for your reply. I think that's not the key of the problem. The question is why QE 6.1 produced acceptable pdos for the CO molecule, but QE 5.1 not. Obviously QE 5.1 has a bug in pdos calculations with kpoints. Davide Ceresoli got similar observation. <font color="#5fa207" style="line-height: 23.8px;"><b>Does that mean intermolecular interactions in QE 5.1 are problematic?</b></font></div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";"><span style="font-size: 12px; background-color: rgb(243, 247, 255);"><br></span></div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";"><span style="font-size: 12px; background-color: rgb(243, 247, 255);">Sincerely</span></div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";"><span style="font-size: 12px; background-color: rgb(243, 247, 255);"><br></span></div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";"><span style="font-size: 12px; background-color: rgb(243, 247, 255);">Jibiao Li</span></div></div></div><div><span style="font-size: 12px; background-color: rgb(243, 247, 255);"><br></span></div><div><span style="font-size: 12px; background-color: rgb(243, 247, 255);">Yangtze Normal University, China</span></div><div><div><br></div><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> "pascal.boulet";<pascal.boulet@univ-amu.fr>;</div><div><b>Date: </b> Tue, Oct 10, 2017 05:20 PM</div><div><b>To: </b> "PWSCF Forum"<pw_forum@pwscf.org>;<wbr></div><div></div><div><b>Subject: </b> Re: [Pw_forum] Big Bugs in PDOS calculations for Quantum Espresso5.1</div></div><div><br></div>Hello,<div><br></div><div>I may be wrong but your input file looks strange: you have an isolated molecule (CO) but you specify 6 as a Bravais lattice and a mesh of k-points.</div><div><br></div><div>I would choose ibrav=0, kpoint=gamma, assume_isolated=¡ , and a big box to be sure the molecule is isolated. Perhaps you will get better results with these options¡(?)</div><div><br></div><div>HTH,</div><div>Pascal</div><div><br><div apple-content-edited="true">
<div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div>-<br><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span style="color: rgb(34, 187, 234); font-size: 14px; font-family: verdana; font-weight: 700;">Pascal Boulet</span> <span style="color: rgb(34, 187, 234); font-size: 11px; font-family: verdana;"><em>- Professor - DEPARTEMENT OF CHEMISTRY</em></span></div><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span style="font-size: 11px; font-family: verdana;">Aix-Marseille University - </span><span style="font-size: 11px; font-family: verdana;">ST JEROME - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE</span></div><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span style="font-size: 11px; font-family: verdana;">T¨¦l: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50</span></div><div><font face="verdana" style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;"><span style="font-size: 12px; line-height: 22px;">Site : </span></font><font face="verdana"><font color="#22bbea"><span style="font-size: 12px; line-height: 20px;"><a href="http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos">http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos</a></span></font><span style="font-size: 12px; line-height: 22px;"> - Email : </span></font><a href="mailto:pascal.boulet@univ-amu.fr" style="color: rgb(34, 187, 234); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; font-family: verdana; font-size: 12px; line-height: 20px; text-decoration: none;">pascal.boulet@univ-amu.fr</a></div></div><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;"><br></div></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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<br><div><div>Le 10 oct. 2017 ¨¤ 03:37, Jibiao Li <<a href="mailto:jibiaoli@foxmail.com">jibiaoli@foxmail.com</a>> a ¨¦crit :</div><br class="Apple-interchange-newline"><blockquote type="cite"><div><br></div><div><div>Dear QE developers,</div><div><div><div><br></div><div>Here I am reporting a big bug in Quantum Espresso. QE 6.1 and 5.1 yield completely different pdos for a simple CO molecule. The results from QE 5.1 are completely wrong, because 2px and 2py associated with 1pi orbitals should not be splitted into three levels. These outcomes are impossible for DFT calculations. The results from QE 6.1 is also unsatisfying;the 2pz states should not be populated at a deep level below -28 eV? </div><div><br></div><div>Best</div><div><br></div><div>Jibiao Li</div><div><br></div><div>Yangtze Normal Univeristy, China</div><div><br></div><div>CO.pw.inp</div><div><br></div><div> &CONTROL</div><div> calculation = 'scf' ,</div><div> restart_mode = 'from_scratch' ,</div><div> outdir = '/home/jibiao/Calc/CO_Fe100/T/' ,</div><div> pseudo_dir = '/home/jibiao/Codes/pseudo/' ,</div><div> prefix = 'CO' ,</div><div> tstress = .true. ,</div><div> tprnfor = .true. ,</div><div> /</div><div> &SYSTEM</div><div> ibrav = 6,</div><div> celldm(1) = 10.847032278,</div><div> celldm(3) = 3.28,</div><div> nat = 2,</div><div> ntyp = 2,</div><div> ecutwfc = 29 ,</div><div> ecutrho = 180 ,</div><div> occupations = 'smearing' ,</div><div> degauss = 0.05D0 ,</div><div> smearing = 'methfessel-paxton' ,</div><div> exxdiv_treatment = 'gygi-baldereschi' ,</div><div> /</div><div> &ELECTRONS</div><div> mixing_beta = 0.2D0 ,</div><div> diagonalization = 'david' ,</div><div> /</div><div>ATOMIC_SPECIES</div><div> C 12.01000 C.pbe-van_ak.UPF </div><div> O 15.99900 O.pbe-van_ak.UPF </div><div>ATOMIC_POSITIONS angstrom </div><div> C 2.870000002 2.869999976 7.634009081 </div><div> O 2.870000022 2.869999989 8.812254230 </div><div>K_POINTS automatic </div><div> 4 4 1 0 0 0 </div></div><div><br></div><div>CO.projwfc.in</div><div><br></div><div><div> &PROJWFC</div><div> prefix = 'CO' ,</div><div> outdir = '/home/jibiao/Calc/CO_Fe100/T/' ,</div><div> ngauss = 0 ,</div><div> degauss = 0.01470 ,</div><div> DeltaE = 0.02 ,</div><div> /</div></div><div><br></div><div><br></div></div></div>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>http://pwscf.org/mailman/listinfo/pw_forum</blockquote></div><br></div></div>