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

[Jibiao Li]

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' ,
            exxdiv_treatment = 'gygi-baldereschi' ,
 /
 &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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