<div>Dear Prof. Nicola Marzari,</div><div><br></div><div>Thank you so much for finding time to handle my email. The input of the CO molecule should be okay because in the calculations of projected pdos onto molecular orbitals everything must be kept exactly the same as the CO/Fe(100) adsorption system (scf). Any input changes of the molecules with bigger unit cells or gamma point are not suggested in MODOS calculations. Everyone should know about this requirement. That's the reason why I don't understand your reply "if your input points to an inability of doing a correct calculation noone is going to bother checking further".</div><div><br></div><div>I look forward to receiving a detailed response.</div><div><br></div><div>Sincerely</div><div><br></div><div>Jibiao Li</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> "nicola.marzari";<nicola.marzari@epfl.ch>;</div><div><b>Date: </b> Wed, Oct 11, 2017 01:16 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>
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Dear Jibiao,
<div><br>
</div>
<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>
<div><br>
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<div>Nicola<br>
<br>
<div id="AppleMailSignature">Sent from a tiny keyboard... Contact info:
<div>
<div><a href="http://theossrv1.epfl.ch/Main/Contact">http://theossrv1.epfl.ch/Main/Contact</a></div>
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<div><br>
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>
<div>
<div style=" ; ; ;; "><br>
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<div style=" ; ; ;; ">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=" ; ; ;; "><span style="font-size: 12px; background-color: rgb(243, 247, 255);"><br>
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<div style=" ; ; ;; "><span style="font-size: 12px; background-color: rgb(243, 247, 255);">Sincerely</span></div>
<div style=" ; ; ;; "><span style="font-size: 12px; background-color: rgb(243, 247, 255);"><br>
</span></div>
<div style=" ; ; ;; "><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);"><br>
</span></div>
<div><span style="font-size: 12px; background-color: rgb(243, 247, 255);">Yangtze Normal University, China</span></div>
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<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";<<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 ¨¤ 03:37, Jibiao Li <<a href="mailto:jibiaoli@foxmail.com">jibiaoli@foxmail.com</a>> a ¨¦crit :</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>
<div><br>
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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> /</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>
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<div><br>
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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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