[Wien] How to plot the valence density distribution along one certain direction!

[shouxincui shouxincui]

Dear Sir or Madam,
Thanks for help! I will attempt to do this according to your advice.
Best regards,
Cui

--- On Mon, 11/3/08, Tomas Kana <kana at seznam.cz> wrote:

From: Tomas Kana <kana at seznam.cz>
Subject: Re: [Wien] How to plot the valence density distribution along one certain direction!
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Date: Monday, November 3, 2008, 6:57 PM

Dear Cui, 
 I think I know your problem.  You want just one-dimensional plot, I guess. 
 Well, this can be done, if you  modify  5th line in the file case.in5.
There, you normally specify number of points in x-direction (nx) and number of 
points in y-direction (ny). If you want just one-dimensional plot,  you specify

100 1  (this means 100 points in only x-direction) or 
800 1  (800 points only in x-direction and so on...)
The  file case.in5 (without formating and with my inserted comment is below). 

---------------- top of file: case.in5 --------------------
0 0 0 1 # origin of plot: x,y,z,denominator
1 1 0 1 # x-end of plot
0 0 1 2 # y-end of plot
3 3 3 # x,y,z nshells (of unit cells)
100 100 # nx,ny          **************** THIS IS FIFTH LINE
*****************************
RHO # RHO/DIFF/OVER; ADD/SUB or blank
ANG VAL NODEBUG # ANG/ATU, VAL/TOT, DEBUG/NODEBUG
NONORTHO # optional line: ORTHO|NONORTHO
------------------- bottom of file ------------------------

 The output file will be then case.rho_onedim with two columns and easy to
plot.
 Then, look more carefully on pages 114, 115 and 116 of the newest version of
usersguide.pdf,
 available on  http://www.wien2k.at/reg_user/textbooks/
  There you find  well how to specify  the direction you want. 
This will be always the x-direction  (or direction of x-end, more precisely)
that 
you specify in file case.in5
  Good luck
         Tomas 
 

------------ Původní zpráva ------------
Od: shouxincui shouxincui <shxincui at yahoo.com>
Předmět: [Wien] How to plot the valence density distribution along one
certain
direction!
Datum: 03.11.2008 03:53:33
----------------------------------------
Dear wien users,
I am interested in the valence density distribution along a certain direction.
Commonly, we ploted the valence distribution in 2D or 3D. But in some papers,
the valence density distribution are ploted along a certain direction. I want
to
know how to plot? Or we must depend on another software (MATLAB). please help
me! thanks!
Best regards,
Cui
 


      

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