The ABINIT Users Mailing List ( CLOSED )

[Hua Bao <hbao@purdue.edu>]

Dear Nuno and all,

Thank you for the suggestions. You said VISC/VEND. Is it VESTA? I 
download VESTA and it is really nice software.

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.

Thanks,
Hua

Nuno A. G. Bandeira wrote:
> Hua Bao wrote:
> > Dear abinit-user,
> >
> > I am trying to use cut3d to convert *_DEN file to some file easy to 
> > visualize. I convert it into molekel type file (choose 7) and then 
> > download it to windows system. However, the molekel program cannot 
> > open the file."Can not open .... with OpenBabel". Is it because the 
> > transfer between Linux and Windows?
>
> Molekel has been redeveloped from scratch and since 5.0 it's still not 
> been working very well.
> The molekel format is probably readable with the old 4.3 version but I 
> won't guarantee it. I suspect the cut3d molekel output is obsolete.
>
> In Windows I would recommend using either VICS/VEND or if you're 
> willing to install an Xserver (like cygwin/X for example) you can try 
> out XCrysden.
>
> A good idea for developers would be to create an output option for 
> Gaussian cubes which is a well established 3D isosurface format within 
> the chemistry community and readable by many graphics programs, 
> including molekel.
>
> Regards,