[QE-users] Regarding projected density of state

Satyasiban Dash ph19d005 ph19d005 at smail.iitm.ac.in
Fri Oct 8 15:52:34 CEST 2021


Dear Users

I need a little confirmation about nomenclature of outputfiles projwfc.x
generates. I was calculating PDOS of ZnO using pseudopotential from ps
library (PBE-GGA) . Its well known that ZnO has 4s,2s,2p and 3d orbital
but I am getting 1s,2p,3s,4d
  &CONTROL
                 calculation = 'scf' ,
                      outdir = 'job$tpdir' ,
                  pseudo_dir = '/lfs/usrhome/phd/ph19d005/pseudo' ,
                      prefix = 'zn' ,
                 lkpoint_dir = .false. ,
                   verbosity = 'low' ,
               etot_conv_thr = 1.0d-05 ,
               forc_conv_thr = 1.00d-04 ,

 /
 &SYSTEM
                       ibrav = 0,
                         nat = 4,
                        ntyp = 2,
                     ecutwfc = 40 ,
                     ecutrho = 500 ,
                     nbnd =30
                 occupations = 'smearing' ,
                 smearing ='gaussian'
 /
 &ELECTRONS
            electron_maxstep = 80,
                    conv_thr = 8.0000000000d-10 ,
                adaptive_thr = .false. ,
                 mixing_beta = 4.0000000000d-01 ,
 /
CELL_PARAMETERS angstrom
     3.289102049    0.000000000    0.000000000
    -1.644551024    2.848445930    0.000000000
     0.000000000    0.000000000    5.306821000
ATOMIC_SPECIES
    O   15.99940  O.pbe-nl-kjpaw_psl.1.0.0.UPF
   Zn   65.38000  Zn.pbe-spn-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
   Zn      0.333333333    0.666666667    0.000548000
   Zn      0.666666667    0.333333333    0.500548000
    O      0.333333333    0.666666667    0.379762000
    O      0.666666667    0.333333333    0.879762000
K_POINTS automatic
12 12 6 0 0 0




&PROJWFC
                      prefix = '$pref' ,
                      outdir =
'/lfs/usrhome/phd/ph19d005/scratch/job444857/job444857' ,
                     filpdos = 'zn_pdos.dat' ,
                     filproj = 'zn_proj.dat' ,
                      ngauss = 0,
                     degauss = 0.01 ,
                      DeltaE = 0.01 ,
                        Emin = -8 ,
                        Emax = 8 ,
 /

Is it an indication error or something else
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