[Pw_forum] question charge density plot

[Giovanni Cantele]

On Feb 16, 2010, at 12:45 PM, premlata pandit wrote:

> Dear all, 
> 
> i have tried to calculate the charge density plot for Mg2Si as mentioned in example05.
> 
> this is a input of pp.x 
>  
> &inputpp
>     prefix  = 'mg2si'
>     outdir = './OUT'
>    filplot = 'mg2sicharge'
>     plot_num= 0
>  /
>  &plot
>     nfile = 1
>     filepp(1) = 'mg2sicharge'
>     weight(1) = 1.0
>     iflag = 2
>     output_format = 2
>     fileout = 'mg2si.rho2.dat'
>   e1(1) =1.0, e1(2)=1.0, e1(3) = 0.0,
>   e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0,
>    nx=56, ny=40
>  /
>                                  
> but i am little confused about nfile = the no of input files. from above input the charge density plot is shown in fig1 
> but if i change input 
> &plot
>     nfile = 2
>     filepp(2) = 'mg2sicharge'
>     weight(2) = 2.0
> the charge density plot shown in fig2.
> please see the attached figures and   
> give me valuable suggestions,  which plot is right.
> 
> -- 
> With Regards and Thanks
> Premlata Pandit 
> Ph.d. Student 
> Barkatullah University 
> Bhopal 462 026  (M.P) 
> India
> 


If you want just to plot some charge density file, you must specify nfile=1, filepp(1)=name_of_file_to_plot

nfile>1 is used if you want to plot a linear combination of different files

From Doc/INPUT_PP.txt : 
+--------------------------------------------------------------------
      Variable:       weight(i), i=1,nfile

      Type:           REAL
      Default:        weight(1)=1.0
      Description:    weighing factors: assuming that rho(i) is the quantity
                      read from filepp(i), the quantity that will be plotted is:
                      weight(1)*rho(1) + weight(2)*rho(2) + weight(3)*rho(3)+...
      +--------------------------------------------------------------------


giovanni

--

Dr. Giovanni Cantele
Coherentia CNR-INFM and Dipartimento di Scienze Fisiche
Universita' di Napoli "Federico II"
Complesso Universitario di Monte S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
Phone: +39 081 676910
Fax:   +39 081 676346
E-mail: giovanni.cantele at cnr.it
              giovanni.cantele at na.infn.it
Web: http://people.na.infn.it/~cantele
Research Group: http://www.nanomat.unina.it
Skype contact: giocan74

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