[Q-e-developers] Bugs in PDOS calculations for Quantum Espresso

[Jibiao Li]

Dear QE developers,


Here I am reporting a 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 ground-state 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. I can not trust my results because even the simplest case is not correct. 


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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