[Pw_forum] about electron charge density

[mbaris at metu.edu.tr]

Dear Fan Yang,

Please have a look at the examples directory for more detailed use, 
here is a quick example for plotting rho along a line (v 3.2.2) :

1) Run pwscf to get the results
2) Run pp.x and prepare a datafile for rho (can be re-used) , input:

&inputPP
outdir='same_output_dir_as_your_pwscf_run',
prefix='same_prefix_as_your_pwscf_run',
filplot=’some_file_name.dat’
plot_num=0,
/

3) run pp.x again to prepare the plot along a line
input:

    &inputPP
    /
    &plot
    filepp(1)='some_file_name.dat'
    iflag=1,
    e1(1) =0.1744477,   e1(2)=-0.100708, e1(3) = 0.0228807 , (this is 
vector direction in alat coordinates)    x0(1) =-0.0077775, 
x0(2)=0.5764514, x0(3) =0.9558631 , (this is the vector origin in alat 
coordinates)
    nx=50, (number of sampling points)
    output_format=0,
    fileout=’some_other_filename_for_gnuplot.gdat’
    /


of course you can also do it in single input,

best,

Osman Baris Malcioglu
Ph.D. Candidate
METU Physics, Ankara, Turkey