[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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