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

[Gabriele Sclauzero]

Dear Paul,

sujata Paul wrote:
> 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
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

That's strange, as far as I know gamma triks are used only if you specify
K_POINTS GAMMA
The gamma_only flag should be enabled only when using this K_POINTS setting. Please verify 
if this is true (you can examine the data-file.xml in your .save directory or add a print 
statement).

GS


> 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
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 

-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o