[Pw_forum] charge density plots.

[Gabriele Sclauzero]

Dear Vamsi,

   please try not to change the subject of this discussion too many times. The best way to 
continue a discussion in the forum is to reply to a previous email from the forum itself 
AND belonging to that discussion/topic, so that other users can follow the thread. Thanks.

K V Vamsi wrote:
> Thank u,
> The following is the link through which i have come to know about the 
> charge density difference plots.
> <http://users.aims.ac.za/~paolo/tutorial_postproc.pdf 
> <http://users.aims.ac.za/%7Epaolo/tutorial_postproc.pdf>>
>  But to plot this i dont have the chdens.x program in my package as its 
> specified in the exercise 4.

Again, the functionalities of chdens.x are now included in pp.x, please take few minutes 
to read the INPUT_PP file.

> I saw that can this charge density difference can be plotted by pp.x.?

Yes, of course, but you cannot do it in a single step, I think.
First produce three charge density files feeding pp.x with something like:

   &inputpp
     outdir= "/scratch/"
     prefix= "prefix1",
     filplot= "file1",
     plot_num= 0
   /

and then

   &inputpp
     outdir= "/scratch/"
     prefix= "prefix2",
     filplot= "file2",
     plot_num= 0
   /

and then

   &inputpp
     outdir= "/scratch/"
     prefix= "prefix3",
     filplot= "file3",
     plot_num= 0
   /

Then run again pp.x with something like
   &inputpp
   /
   &plot
      nfile=3
      filepp(1)='file1', weight(1)=1.d0
      filepp(2)='file2', weight(2)=-1.d0
      filepp(3)='file3', weight(3)=-1.d0
      iflag=??
      output_format=??
   /

where you must substitute ?? according to your needs and maybe add other keywords 
depending if you want 1D, 2D, ... plots

HTH

GS




> presently i am working on Ni-Al-Ti system. I want to see the effect of 
> Ti in Ni-Al system.
> I thought these plots could be of some help.
> 
> -- 
> Regards
> 
> K V Vamsi
> Materials Engineering
> Deformation mechanisms and modelling group
> IISc, Bangalore - 560 012
> Mob : 09886818221
> 
> 
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-- 


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| Gabriele Sclauzero, PhD Student                  |
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