[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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