[CPMD-list] cell viewer

[Axel Kohlmeyer]

On Sun, 25 Nov 2007, Herbert Fruchtl wrote:

HF> Dear all,

dear herbert,

HF> Is there a viewer that can show the final geometry of an 
HF> optimization (not an MD run) including the cell dimensions? If not, 
HF> does somebody have a script that converts CPMD output to a format 
HF> that commonly used viewers can read?

at some point in time, molden used to be able to
parse CPMD output including the cell. don't know
whether it still works.

other than that, you can try the script from:
http://www.theochem.rub.de/~axel.kohlmeyer/cpmd-vmd/files/out2xyz.pl

and then load the resulting .xyz file into vmd and 
set the system cell explicitely with:
http://www.theochem.rub.de/~axel.kohlmeyer/cpmd-vmd/files/set_unitcell.tcl

(please note, that VMD currently expects non-orthogonal
unit cells to be aligned in a very special way to show
periodic boundaries).

cheers,
   axel.


HF> 
HF> Thanks in advance,
HF> 
HF>   Herbert
HF> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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