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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