[Pw_forum] question charge density plot

premlata pandit lataprem29 at gmail.com
Tue Feb 16 12:45:16 CET 2010


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
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