The ABINIT Users Mailing List ( CLOSED )

["Nuno A. G. Bandeira" <nuno.bandeira@ist.utl.pt>]

Erik Ylvisaker wrote:
> I am using cut3D to output wavefunctions for use with XCrysDen, option 
> 13:    "13 => XCrysden/VENUS wavefunction real data"  I'm having some 
> problem where the wavefunction appears to be mostly imaginary, the real 
> part is very very small and doesn't come out of the plot very well.  Is 
> there a way to trick cut3D into outputing the imaginary part instead, or 
> would that require some source modification?

There's a way to do it without recompiling which involves using option 2 
(output of imaginary data) and then processing the text to conform with 
the xsf format.

The code can be tweaked very easily to do what you want. If you're 
interested drop me a line.


--
Nuno A. G. Bandeira, AMRSC
Graduate researcher and molecular sculptor
Inorganic and Theoretical Chemistry Group,
Faculty of Science
University of Lisbon - C8 building, Campo Grande,
1749-016 Lisbon,Portugal
http://cqb.fc.ul.pt/intheochem/nuno.html
Doctoral student @ IST,Lisbon
--


--
No virus found in this outgoing message.
Checked by AVG Anti-Virus.
Version: 7.0.344 / Virus Database: 267.12.2/139 - Release Date: 17-10-2005