[Pw_forum] PP for Planar average of all |psi|^2

[sujata Paul]

Hi Gabriele,
            This is regarding the calculation of Planar Average of 
|psi^2| using "PP/plan_avg.f90". So according to your suggestion I tried
this input file:
=========================================
 &inputpp
    prefix='CO2',
    outdir './'
    filplot = 'CO2-psi-plan_avg.pot'
/
=========================================

Before that I did SCF calculations using Gamma Kpoint. 
"K_POINTS {automatic}
1 1 1 0 0 0"

With this recipe the error I got is this:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from plan_avg : error #         2
      planar average with gamma tricks not yet implemented
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
So I can't calculate |psi^2| planar average for 
k= (0.0000000   0.0000000 0.0000000)?

Thanks and Regards
 -- 
SUJATA PAUL
GRADUATE STUDENT
PHYSICS DEPARTMENT
NORTH CAROLINA STATE UNIVERSITY
USA



It was written in the error message you posted at the beginning:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      from punch_plot : error #         1
      no longer implemented, see PP/plan_avg.f90
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
So I guessed "plot_num=9" is not implemented in post processing.

You have to use the program plan_avg.x in place of pp.x for this task.
Though I never used it, from a glance to the source I guess it should be simple to use:

NAMELIST / inputpp / outdir, prefix, filplot

You simply need to specify these three strings...


GS