merged wannier center and coordinate output file

Axel akoh... at
Fri Jul 6 16:13:15 UTC 2007


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 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.


More information about the CP2K-user mailing list