merged wannier center and coordinate output file

Axel akoh... at gmail.com
Fri Jul 6 18:13:15 CEST 2007


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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