Outputting cell information and fractional coordinates

fxco... at gmail.com fxco... at gmail.com
Wed Jan 29 21:51:04 UTC 2014

Hi all,

I'm going back to this issue of outputting cell information.

I could provide a dumpdcd code for CP2K output files in DCD format. Atomic 
> labels are added if a prototype XYZ file is provided. It has also some 
> additional features like frame selection (first/last dumped frame, stride), 
> an optional application of PBC boundary conditions and a dump of all 
> out-of-box atoms. I use often the DCD format, because it allows the 
> consideration of the cell information e.g. VMD. I would put the code into 
> the cp2k/tools folder in case you are interested.

Yes, I know how to use DCD format, but I'm not so sure it contains all the 
information from the simulation. Only the (a,b,c,alpha,beta,gamma) 
information is written out, but not the actual unit cell matrix (h). Which 
means, unless a alignment is chosen and coordinates are rotated before 
being written to the DCD file (and from reading the source in 
particle_types.F, it doesn't look the case), some information is lost and 
there is no way to obtain fractional coordinates from the existing output 

Or am I missing something?

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