[CP2K:151] merged wannier center and coordinate output file

Fawzi Mohamed fa... at gmx.ch
Mon Jul 9 11:43:34 CEST 2007


If you set common_iter_level higher (1 or 2) the various md steps  
should end up in the same file, not in separate files.

If you want to have position and wannier in the same file you have to  
play with the filename parameter of the print key (so that they use  
the same name).

You can also force the system to use the filename you decide by using

	FILENAME =myBeautifulFilename.myGreatExtension

in the printkey.
The files are always appended and should be closed each time.
Thus if you use xyz for trajectory you should have what you want (but  
I didn't try exactly that combination).

ciao
Fawzi
On Jul 6, 2007, at 6:13 PM, Axel wrote:

>
> hi!
>
> is there a (simple) way in cp2k to get a merged trajectory output
>> from the calculations of wannier centers with the atom posistions,
> similar to the ION+CENTERS.xyz file in CPMD?
>
> right now, the code seems to print out the centers in an .xyz-like
> format (with .data appended) into individual files, which could get
> a bit messy due to the need for direct postprocessing for the length
> of trajectories i'm currently looking at.
>
> cheers,
>    axel.
>
>
> 



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