[QE-users] Calculating charge using a PDOS file

[Giuseppe Mattioli]

Dear Nia
If you refer to Kohn Sham orbitals, with occupation='fixed' you have  
of course 2 electrons per orbital below the Fermi level and zero above  
(or 1 electron per orbital in the case of spin polarized  
calculations); with occupation='smearing', you should be able to print  
orbital occupations in the pw.x output using verbosity='high', if I  
remember well. If you refer to atomic orbitals, projwfc.x projects the  
charge density on a basis of pseudo-atomic orbitals (using the  
pseudo-wavefunctions containes in pseudopotentials) and prints at the  
end of its output the occupations of such pseudo-atomic orbitals using  
the Lowdin's partitioning method to assign charge density to atoms.

Lowdin Charges:

      Atom #   1: total charge =  10.9110, s =  0.3872, p =  0.6912, d  
=  9.8326,
                  spin up      =   5.4562, s =  0.1935,
                  spin up      =   5.4562, p =  0.3463, pz=  0.0661,  
px=  0.1397, py=  0.1405,
                  spin up      =   5.4562, d =  4.9163, dz2=  0.9907,  
dxz=  0.9831, dyz=  0.9832, dx2-y2=  0.9775, dxy=  0.9819,
                  spin down    =   5.4548, s =  0.1936,
                  spin down    =   5.4548, p =  0.3449, pz=  0.0662,  
px=  0.1390, py=  0.1396,
                  spin down    =   5.4548, d =  4.9163, dz2=  0.9907,  
dxz=  0.9831, dyz=  0.9832, dx2-y2=  0.9774, dxy=  0.9819,
                  polarization =   0.0014, s = -0.0001, p =  0.0014, d  
=  0.0001,

etc.

HTH
Giuseppe

Quoting Nia Pollard <npollard at gmu.edu>:

> Hello Quantum Espresso Users and Developers,
>
> I have completed a PDOS calculation and I want to know what the best  
> way is to determine the overall charge of an orbital using the  
> LDOS/PDOS file. I’ve tried adding up to the Fermi energy however,  
> when I do this, the numbers do not make sense. Also, what does the  
> unit E represent in the PDOS file? I’ve attached a portion of one of  
> the files below.
>
> Thanks for your help!
>
> Nia Pollard
>
> George Mason University
>
> PhD Student | Chemistry & Biochemistry Department
>
> npollard at gmu.edu<mailto:npollard at gmu.edu>
>
>
> # E (eV)   ldos(E)   pdos(E)
>
>   67.209  0.175E-07  0.175E-07
>
>   67.219  0.192E-07  0.192E-07
>
>   67.229  0.210E-07  0.210E-07
>
>   67.239  0.229E-07  0.229E-07
>
>   67.249  0.250E-07  0.250E-07
>
>   67.259  0.273E-07  0.273E-07
>
>   67.269  0.298E-07  0.298E-07
>
>   67.279  0.325E-07  0.325E-07
>
>   67.289  0.354E-07  0.354E-07
>
>   67.299  0.386E-07  0.386E-07
>
>   67.309  0.420E-07  0.420E-07
>
>   67.319  0.458E-07  0.458E-07
>
>   67.329  0.498E-07  0.498E-07
>
>   67.339  0.542E-07  0.542E-07
>
>   67.349  0.590E-07  0.590E-07
>
>   67.359  0.641E-07  0.641E-07
>
>   67.369  0.696E-07  0.696E-07
>
>   67.379  0.756E-07  0.756E-07
>
>   67.389  0.821E-07  0.821E-07
>
>   67.399  0.891E-07  0.891E-07
>
>   67.409  0.967E-07  0.967E-07
>
>   67.419  0.105E-06  0.105E-06



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>