[Wien] Re: VENUS

[Arai Masao]

On 2003.9.22, at 03:56  PM, Michael Gurnett wrote:

> Small heads up. In the middle of the week I sent a request to the 
> author VENUS that he include a struct import possibility. Three days 
> later a new version of VENUS was released with this option.

The VENUS can also draw charge densities with isosurfaces and 
two-dimensional maps.
I make a small python script to generate input file for VENUS from 
WIEN2k charge densities.

http://www.nims.go.jp/cmsc/staff/arai/wien/venus.html

(For testing purpose, the page was written in Japanese. I rewrote it in 
English, today.
  It may be still in Japanese because web pages in my institute are 
updated twice a day.
Hopefully, my page will be updated by tomorrow.)

It would be better to modify "lapw5" so that it can output 
three-dimensional charge densities.
But it is beyond my ability. So, I make a python script 
"wien2venus.py". The script make three-dimensional
charge densities by executing "lapw5" on different planes sequentially.

The following sample figures for VENUS are generated from WIEN2k 
outputs.

http://homepage.mac.com/fujioizumi/visualization/YBa2Cu3O7.jpg
http://homepage.mac.com/fujioizumi/visualization/MgB2.jpg

I would like to thank developers of WIEN2k and VENUS for providing us 
such great programs.

--
Masao ARAI
National Institute for Materials Science (NIMS)
Computational Materials Science Center
mail: arai.masao at nims.go.jp