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Dear Jibiao,
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<div>It’s an issue of credibility - if your input points to an inability of doing a correct calculation noone is going to bother checking further.</div>
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<div>I think everyone was already supernice at looking at your input.</div>
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<div>Nicola<br>
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<div id="AppleMailSignature">Sent from a tiny keyboard... Contact info:
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<div><a href="http://theossrv1.epfl.ch/Main/Contact">http://theossrv1.epfl.ch/Main/Contact</a></div>
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On 11 Oct 2017, at 04:13, Jibiao Li <<a href="mailto:jibiaoli@foxmail.com">jibiaoli@foxmail.com</a>> wrote:<br>
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<div>Dear Pascal Boulet,</div>
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<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>
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<div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";"><span style="font-size: 12px; background-color: rgb(243, 247, 255);">Sincerely</span></div>
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<div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";"><span style="font-size: 12px; background-color: rgb(243, 247, 255);">Jibiao Li</span></div>
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<div><span style="font-size: 12px; background-color: rgb(243, 247, 255);">Yangtze Normal University, China</span></div>
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<div><b>From: </b> "pascal.boulet";<<a href="mailto:pascal.boulet@univ-amu.fr">pascal.boulet@univ-amu.fr</a>>;</div>
<div><b>Date: </b> Tue, Oct 10, 2017 05:20 PM</div>
<div><b>To: </b> "PWSCF Forum"<<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>>;<wbr></div>
<div></div>
<div><b>Subject: </b> Re: [Pw_forum] Big Bugs in PDOS calculations for Quantum Espresso5.1</div>
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Hello,
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<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>
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<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>
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<div>HTH,</div>
<div>Pascal</div>
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<div>Le 10 oct. 2017 à 03:37, Jibiao Li <<a href="mailto:jibiaoli@foxmail.com">jibiaoli@foxmail.com</a>> a écrit :</div>
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<div>Dear QE developers,</div>
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<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?
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<div>Best</div>
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<div>Jibiao Li</div>
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<div>Yangtze Normal Univeristy, China</div>
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<div>CO.pw.inp</div>
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<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>
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<div> &ELECTRONS</div>
<div> mixing_beta = 0.2D0 ,</div>
<div> diagonalization = 'david' ,</div>
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<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>
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<div>CO.projwfc.in</div>
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<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>
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