[Pw_forum] DATAGRID_3D total points

[Ruibin Liu]

Hi,

I am trying to plot out the charge density of one organic molecule, and I
am using pp.x to extract the information from scf calculation. Here are
some of my input parameters.
 &inputpp
plot_num= 0
&plot
nfile = 1
weight(1) = 1.0
    iflag = 3
    output_format =3
    nx=30,ny=36,nz=15
    fileout = 'xxx.rho.dat'
    e1(1) =1.0, e1(2)=0.0, e1(3) = 0.0,
    e2(1) =0.0, e2(2)=1.0, e2(3) = 0.0,
    e3(1) =0.0, e2(2)=0.0, e3(3) = 1.0,
    x0(1) =0.0, x0(2)=0.0, x0(3) = 0.0,

I hope that I can get denser datagrid or more total points in the output
file 'xxx.rho.dat' if I change nx, ny and nz. But the results are as partly
as follows:

BEGIN_BLOCK_DATAGRID_3D
3D_PWSCF
DATAGRID_3D_UNKNOWN
         180         200         180
  0.000000  0.000000  0.000000
 15.875316  0.000000  0.000000
  0.000000 19.050380  0.000000
  0.000000  0.000000 15.875316
  0.34303E+00  0.33433E+00  0.31092E+00  0.27834E+00  0.24168E+00
 0.20578E+00

The numbers '180 200 180' won't change whatever I put into nx, ny and nz.
Also, I am confused by the three vectors, because they are neither coincide
with e1, e2 and e3, nor with the crystal vectors which are determined by
'ibrav = 8, celldm(1) =30.0,celldm(2)=1.2,celldm(3)=0.5'

Any help will be appreciated.
-- 
*Liu, Ruibin*
Department of Chemistry
Duke University
Durham, NC, 27708
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