The ABINIT Users Mailing List ( CLOSED )

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

Hua Bao escreveu:
> I have one more question here. Are we able to see the charge density 
> for different Bloch waves / molecular orbitals as in Gaussion? I read 
> the input file for XcryDen (using cut3d convert the DEN file to xsf 
> file) . Seems it do not contain much information about each Bloch waves.
Yes you can visualize the crystal orbitals just like in Gaussian but 
even more so with abinit.

In Gaussian what you get on the formatted checkpoint file are the 
orbitals at the kpoint that shows the lowest HOCO-LUCO gap (which may or 
may not be at the Gamma point). This info doesn't in fact come in their 
manual but I asked their development team and that's what they told me 
so be careful when comparing frontier orbitals between different programs.

With abinit you can get much more info out of your calculation. You can 
print out information to plot crystal orbitals at any desired k point 
(you can specify them in your input if you want) or even plot the 
imaginary part of the crystal orbital. This will give you a clue as to 
how orbitals change or if they mix as they go along the k path.


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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
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