[QE-users] Regarding projected density of state

[Giuseppe Mattioli]

Dear user (please sign your posts with name and affiliation)

Orbitals are ordered according to pseudowavefunctions in the  
pseudopotential. It is cumbersome but not difficult to reorder them

1s = 3s
2p = 3p
3s = 4s
4d = 3d

HTH
Giuseppe

Quoting Satyasiban Dash ph19d005 <ph19d005 at smail.iitm.ac.in>:

> 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



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>