[Pw_forum] charge density

[mohaddeseh abbasnejad]

Dear QE users,

Hi,

When I try to plot the charge density for my case, the core regions seem to
be empty.
I wonder what am I missing during the post processig? Should'nt the pseudo
wave functions have tail inside the core regions
and consequently, should'nt I expect charge density inside the core regions
?
I have used 16*16*16 grid of k-points in scf calculation and part of the
input file for plotting is like:
 &plot
    nfile = 1
    filepp(1) = 'charge'
    weight(1) = 1.0
    iflag = 3
    output_format =3
    fileout = '110-dens.xsf'
    e1(1) = 1.0, e1(2)=1.0, e1(3)=0.0,
    e2(1)=0.0, e2(2)=0.0, e2(3) = 1.0,
    e3(1)=1.0, e3(2)=-1.0, e3(3)=0.0,
    x0(1)=0.0, x0(2)=0.0,x0(3)=0.0
    nx=72, ny=72, nz=72
 /

Thanks in advance.
Yours,
Mohaddeseh
---------------------------------------------------------

Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, North Karegar Ave.,
Tehran, P.O. Box: 14395-547- IRAN
Tel. No.: +98 21 6111 8634  & Fax No.: +98 21 8800 4781
Cellphone: +98 917 731 7514
E-Mail:     m.abbasnejad at gmail.com
Website:  http://physics.ut.ac.ir

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