[Wien] How to plot the contour diagram of electron density usingorigin6.1?

[yan song]

Yes.

Import the case.rho files to origin, then expand it to a matrix form, which
depends on the points you used when you generate the case.rho files.

Good luck



-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha
Sent: Friday, January 13, 2006 3:10 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] How to plot the contour diagram of electron density
usingorigin6.1?

     I want to plot the contour diagram of electron density using
origin6.1.Can I do that with origin?If it is practicable,how to do that?Who
would like to give me a detailed tutoring?

-------------
I'm sure it is possible (I've done this some years ago).

Transfer case.rho to windows (ASCII mode ! to change CR LF)
maybe remove the first line,
and import it into the matrix (of proper dimension) of origin.




                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW:
http://info.tuwien.ac.at/theochem/
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