[Wien] convert clmsum to gaussian cube

[Yurko Natanzon]

Dear Prof. Blaha,
Thank you for your reply.

2009/3/10 Peter Blaha <pblaha at theochem.tuwien.ac.at>:
> a) Do you know that xcrysden can do 3d plots ?
>    you can also save the 3d-rho data and eventually convert them later
> to your format.
Yes. However, xcrysden is not suitable enough for my needs. It
actually does the same work as in b) creating hundred .in5 files.
>
> b) Otherwise you need to do this yourself. lapw5 writes rho in a plane
>    and you have to write a script that produces eg xy-planes through
> the unit cell with varying z-parameter and collects all rho-planes into
> the desired format.
That was actually the first thing I did, but the problem is that I
have to adjust the step parameter along z direction. It should be
neither too large in order not to loose data, nor too small in order
not to waste time. Then my supervisor proposed that it would be better
not to do one hundred calculations on a plane, but directly convert
the charge density file into the cube format. As I understood from
your reply, it would be more difficult and doesn't worth thinking of?

with kind regards,
Yurko


-- 
Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon
PhD student
Department for Structural Research (NZ31)
Henryk Niewodniczański Institute of Nuclear Physics
Polish Academy of Sciences
ul. Radzikowskiego 152,
31-342 Krakow, Poland
E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com