[Pw_forum] Charge density plot for AlAs

Guido Fratesi fratesi at mater.unimib.it
Fri Aug 10 10:14:55 CEST 2007


Dear Joshi,

you might want to specify the origin of the plane (vector x0). As it is 
now, the plane could possibly not intercept the other kind of atoms.
(see Doc/INPUT_PP)

I would suggest you to start with iflag=3 and output_format = 5 .
This ignores all information about x0, e1, e2, e3, nx, ny, nz, and is 
quite fast. It generates an xcrysden file which you can see with

  xcrysden --xsf <fileout>

and you can then plot the charge along planes parallel to the cell faces.
(see http://www.xcrysden.org/doc/density.html )

Then it should be even more easy to start playing and customizing. Have 
fun!

Bye,
Guido


On Fri, 10 Aug 2007, Joshi Mitesh wrote:

 | Dear users,
 |         I am trying to learn how to plot the charge density in 2D and 3D, as
 | given in exaple/example05/si example.
 | I am using a simple example of AlAs, after scf calculation I run following
 | PP.x input files, but output shows only one kind of atoms,
 | How I can change that & how to visulize this in xcrysden
 | 
 | cat > AlAs.pp_rho.in << EOF
 |  &inputpp
 |     prefix  = 'AlAs'
 |     outdir = '/home/AlAs/Charge_Dens/'
 |     filplot = 'AlAscharge'
 |     plot_num= 0
 |  /
 |  &plot
 |     nfile = 1
 |     filepp(1) = 'AlAscharge'
 |     weight(1) = 1.0
 |     iflag = 2
 |     output_format = 2
 |     fileout = 'AlAs.rho.dat'
 |     e1(1) =0.0, e1(2)=1.0, e1(3) = 1.0,
 |     e2(1) =1.0, e2(2)=0.0, e2(3) = 0.0,
 |     nx=50, ny=30
 |  /
 | EOF
 | 
 | $PW_ROOT/bin/pp.x < AlAs.pp_rho.in > AlAs.pp_rho.out
 | 
 | -----------------------------------------------------------------------------------------------
 | Mitesh  Joshi
 | Department of Physics,
 | S P University, Anand Gujarat India
 | ------------------------------------------------------------------------------------------------
 | 

-- 
Guido Fratesi

Dipartimento di Scienza dei Materiali
Universita` degli studi di Milano-Bicocca
via Cozzi 53, 20125 Milano, Italy



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