[Pw_forum] Big Bugs in PDOS calculations for Quantum Espresso5.1

[Jibiao Li]

Dear Prof. Nicola Marzari,


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".


I look forward to receiving a detailed response.


Sincerely


Jibiao Li




------------------ Original ------------------
From:  "nicola.marzari";<nicola.marzari at epfl.ch>;
Date:  Wed, Oct 11, 2017 01:16 PM
To:  "PWSCF Forum"<pw_forum at pwscf.org>;

Subject:  Re: [Pw_forum] Big Bugs in PDOS calculations for Quantum Espresso5.1



 
 
 Dear Jibiao, 
 
 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.
 
 
 I think everyone was already supernice at looking at your input.
 
 
 Nicola
 
 Sent from a tiny keyboard... Contact info:  http://theossrv1.epfl.ch/Main/Contact
 
 
 
 On 11 Oct 2017, at 04:13, Jibiao Li <jibiaoli at foxmail.com> wrote:
 
 
    Dear Pascal Boulet,
  
 
 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. Does that mean intermolecular interactions in QE 5.1 are problematic?
 
 
 Sincerely
 
 
 Jibiao Li
 
 
 
 
 Yangtze Normal University, China
  
 
 
 
 ------------------ Original ------------------
  From:  "pascal.boulet";<pascal.boulet at univ-amu.fr>;
 Date:  Tue, Oct 10, 2017 05:20 PM
 To:  "PWSCF Forum"<pw_forum at pwscf.org>;
 
 Subject:  Re: [Pw_forum] Big Bugs in PDOS calculations for Quantum Espresso5.1
 
 
 
 Hello, 
 
 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.
 
 
 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…(?)
 
 
 HTH,
 Pascal
 
       -
  Pascal Boulet - Professor - DEPARTEMENT OF CHEMISTRY
  Aix-Marseille University -  ST JEROME - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE
  Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
 Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos -  Email : pascal.boulet at univ-amu.fr
 
  
 
 
 
 
 
 
 
 
 
 
 
 
 
 
  Le 10 oct. 2017 à 03:37, Jibiao Li <jibiaoli at foxmail.com> a écrit :
 
  
 
  Dear QE developers,
   
 
 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? 
 
 
 Best
 
 
 Jibiao Li
 
 
 Yangtze Normal Univeristy, China
 
 
 CO.pw.inp
 
 
  &CONTROL
                  calculation = 'scf' ,
                 restart_mode = 'from_scratch' ,
                       outdir = '/home/jibiao/Calc/CO_Fe100/T/' ,
                   pseudo_dir = '/home/jibiao/Codes/pseudo/' ,
                       prefix = 'CO' ,
                      tstress = .true. ,
                      tprnfor = .true. ,
  /
  &SYSTEM
                        ibrav = 6,
                    celldm(1) = 10.847032278,
                    celldm(3) = 3.28,
                          nat = 2,
                         ntyp = 2,
                      ecutwfc = 29 ,
                      ecutrho = 180 ,
                  occupations = 'smearing' ,
                      degauss = 0.05D0 ,
                     smearing = 'methfessel-paxton' ,
  /
  &ELECTRONS
                  mixing_beta = 0.2D0 ,
              diagonalization = 'david' ,
  /
 ATOMIC_SPECIES
     C   12.01000  C.pbe-van_ak.UPF 
     O   15.99900  O.pbe-van_ak.UPF 
 ATOMIC_POSITIONS angstrom 
     C      2.870000002    2.869999976    7.634009081    
     O      2.870000022    2.869999989    8.812254230    
 K_POINTS automatic 
   4 4 1   0 0 0 
 
 
 
 CO.projwfc.in
 
 
   &PROJWFC
                       prefix = 'CO' ,
                       outdir = '/home/jibiao/Calc/CO_Fe100/T/' ,
                       ngauss = 0 ,
                      degauss = 0.01470 ,
                       DeltaE = 0.02 ,
  /
 
 
 
 
 
 
 
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