[Pw_forum] PAW charge density written out by pp.x is very high at atomic cores

[Jan Oliver Oelerich]

Hi,

I am trying to calculate the all electron charge dcensity projected onto 
a plane using pw.x and pp.x. It appears, as if the PAW charge density is 
extremely high close to the atomic cores. Is that the expected 
behaviour? Should integration over the PAW charge density give me the 
total number of electrons in the supercell?

My input files look as follows:

pw.x
===============
&CONTROL
     calculation = 'scf',
     prefix     = 'GaN',
     pseudo_dir = '/opt/QEPseudos',
     outdir     = './out',
/
&SYSTEM
     ecutwfc          = 30.0
     ecutrho          = 240.0
     ntyp             = 2
     nat              = 4
     ibrav            = 0
     nr1              = 60
     nr2              = 60
     nr3              = 100
/
&ELECTRONS
     mixing_mode = 'plain',
     mixing_beta = 0.7,
     conv_thr    = 1.0d-8,
/

ATOMIC_SPECIES
Ga 69.723   Ga.pbe-dn-kjpaw_psl.0.2.UPF
N  14.007   N.pbe-n-kjpaw_psl.0.1.UPF

K_POINTS automatic
9 9 9  0 0 0

CELL_PARAMETERS angstrom
  3.18600000000000 0.00000000000000 0.00000000000000
-1.59300000000000 2.75915693645722 0.00000000000000
  0.00000000000000 0.00000000000000 5.18600000000000

ATOMIC_POSITIONS angstrom
Ga  0.0000000000 0.0000000000 0.0000000000
N  -0.0000000000 1.8394379576 0.6440642113
Ga -0.0000000000 1.8394379576 2.5930000000
N   0.0000000000 0.0000000000 3.2370642113
=================

pp.x
=================
&inputpp
     prefix  = 'GaN'
     outdir = 'out/'
     filplot = 'electron_density.dat'
     plot_num = 21
/
&plot
     nfile = 1
     filepp(1) = 'electron_density.dat'
     weight(1) = 1.0
     iflag = 3
     output_format = 5
     fileout = 'density.xsf'
/
=================



-- 
Dr. Jan Oliver Oelerich
Faculty of Physics and Material Sciences Center
Philipps-Universität Marburg

Addr.: Room 02D35, Hans-Meerwein-Straße 6, 35032 Marburg, Germany
Phone: +49 6421 2822260
Mail : jan.oliver.oelerich at physik.uni-marburg.de
Web  : http://academics.oelerich.org