[CPMD-list] cell viewer

[John K. Dogbe]

Herbert,

Generating the appropriate CPMD output files, you may use VMD 
(http://www.ks.uiuc.edu/Research/vmd/ )to view the cell and its 
dimensions.  Another program I have used in the past for quick viewing 
is Molden (http://www.cmbi.ru.nl/molden/molden.html). Output formats are 
different for both programs.  Look into the keywords RHOOUT and OPTIMIZE 
... XYZ respectively.

hope this helps.
John.


> 
>    1. current and future CPMD maintenance and development
>       (Axel Kohlmeyer)
>    2. cell viewer (Herbert Fruchtl)
>    3. Re: current and future CPMD maintenance and development
>       (Alessandro Curioni)
>    4. Re: current and future CPMD maintenance and development
>       (Alessandro Curioni)
> 
> 

------------------------------------------------------------------
> 
> Subject:
> [CPMD-list] cell viewer
> From:
> Herbert Fruchtl <herbert.fruchtl at st-andrews.ac.uk>
> Date:
> Sun, 25 Nov 2007 23:36:14 +0000
> To:
> cpmd-list at cpmd.org
> 
> To:
> cpmd-list at cpmd.org
> 
> 
> Dear all,
> 
> Is there a viewer that can show the final geometry of an optimization (not an MD
> run) including the cell dimensions? If not, does somebody have a script that
> converts CPMD output to a format that commonly used viewers can read?
> 
> Thanks in advance,
> 
>   Herbert
> 
>