[Pw_forum] Charge Density

[Mohamad Moadeli]

Dear all,

To show interface dipoles, I am trying to calculate charge density for a 2D
combined system containing Ag adsorbed on graphene sheet, like what is done
in a sample attached (rho_tot). The vacuum space is provided along the z
axis. Is it right to do the following steps?

1- Running a SCF

2- Performing a PP calculation:
    &inputpp
          plot_num=0,
    &plot
          nfile=1
          filepp(1)='sys.charge'
          iflag=2,
          output_format=3,
          e1(1)=1.0, e1(2)=0.0, e1(3)=0.0,
          e2(1)=0.0, e2(2)=1.0, e2(3)=0.0,
          x0(1)=0.0, x0(2)=0.0, x0(3)=0.0,
          nx=40, ny=40
          fileout='sys.charge001.dat'
     /

========================

What if I set  iflag=3,  and finally run average.x ?

Any help will be greatly appreciated.

Best,

Mohammad,

Shahid Chamran University of Ahvaz
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