[CPMD-list] How to view the orbitals or density by Molekel?

[Axel Kohlmeyer]

On Tue, 13 Dec 2005, Yang Zhenyu wrote:

> Dear CPMD users:
>

>      Are there some comrades using Molekel(version 4.3 Win) to view 
> the results of CPMD?

>      I got problems when I read the cube file into Molekel. It tells 
> me only coordinates read. And I click "compute>> Orbital" or "El. 
> density" and the others, but it tells "Load an output-file first". I 
> am confused. What output file do I need?

this is the normal behavior. please read the molekel documentation.
you first read the coordinates and then read the density.
note that cube files from cpmd2cube are _always_ 'density style'
cubefiles, so if you want to load multiple orbitals, you have
to load multiple cube files.

>
>     Would please give me some directions?

apart from the above: try VMD. ;-)

cheers,
      axel.

>
> ¡¡¡¡¡¡¡¡¡¡¡¡¡¡
> ¡¡Best Regards
>
> ¡¡Yang Zhenyu
>  State Key Laboratory of Nonlinear Mechanics (LNM)
>  Institute of Mechanics, Chinese Academy of Sciences
>  No.15 Beisihuanxi Road
>  Beijing 100080, P. R. China
>  FAX: 010-62579511
> ¡¡yangzy at lnm.imech.ac.cn
> ¡¡2005-12-13
>
>
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=======================================================================
Axel Kohlmeyer    e-mail: akohlmey at cmm.upenn.edu, tel: ++1-215-898-1582
    Center for Molecular Modeling    --    University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.