[CP2K:151] merged wannier center and coordinate output file
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
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).
On Jul 6, 2007, at 6:13 PM, Axel wrote:
> 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.
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