[Pw_forum] no interaction in my 2-D charge density contour
chengyu yang
chengyu.young at gmail.com
Thu Jun 24 17:30:38 CEST 2010
Dear everyone,
I am now facing a problem. My charge density contour has little
interactions. Although I changed the # of level, I found little difference.
Can anybody have a look at my script and point out my mistake? I really
want to get a contour with interactions, in which they should be there.
1)rho_pp.in
&inputpp
prefix = 'cntcu'
filplot = 'cntcucharge'
plot_num= 0
/
&plot
nfile = 1
filepp(1) = 'cntcucharge'
weight(1) = 1.0
iflag = 2
output_format = 2
fileout = 'cntcu.rho.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
/
2) The interactive process:
Input file > cntcu.rho.dat
r0 : 0.0000 0.0000 0.0000
tau1 : 1.0000 0.0000 0.0000
tau2 : 0.0000 1.0000 0.0000
read 25 atomic positions
output file > test.rho.ps
Read 56 * 40 grid
Logarithmic scale (y/n)? > n
Bounds: 0.000004 1.403000
min, max, # of levels > 0 1.41 6
3)the rho.ps as attached.
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