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<p>Dear Jibiao,</p>
<p>what Pascal wrote is a first source of problems in your input -
in fact the distance between the different CO molecules of the
repeated unit cells is quite small with only ~5 A. Furthermore,
please correct me someone if I'm wrong, but if you want to use
exact exchange (you specify exxdiv_treatment) you also need to use
it by setting "input_dft".<br>
And I also think that pz is along the z axis and thus along the
bond of your molecule... And have you checked convergence with
cutoff? And other pseudos?</p>
<p>Regards</p>
<p>Thomas<br>
</p>
<br>
<div class="moz-cite-prefix">On 10/10/17 11:20, Pascal Boulet wrote:<br>
</div>
<blockquote
cite="mid:0D160EAB-6EEF-439B-8FDF-AD7B28AD8BF3@univ-amu.fr"
type="cite">
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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>
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<div>-<br>
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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>
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University - </span><span style="font-size:
11px; font-family: verdana;">ST JEROME -
Avenue Escadrille Normandie Niemen - F-13013
Marseille - FRANCE</span></div>
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style="font-size: 11px; font-family: verdana;">Tél:
+33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18
50</span></div>
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<div>Le 10 oct. 2017 à 03:37, Jibiao Li <<a
moz-do-not-send="true" href="mailto:jibiaoli@foxmail.com">jibiaoli@foxmail.com</a>>
a écrit :</div>
<br class="Apple-interchange-newline">
<blockquote type="cite">
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charset=windows-1252">
<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>
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<pre class="moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: <a class="moz-txt-link-abbreviated" href="mailto:thomas.brumme@uni-leipzig.de">thomas.brumme@uni-leipzig.de</a>
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