[CP2K-user] What is the default unit of dipole for ions?

Shao-Chun Lee k501... at gmail.com
Sat Jun 6 00:48:37 UTC 2020


Hi,

When using CP2K_INPUT <https://manual.cp2k.org/trunk/CP2K_INPUT.html> / 
FORCE_EVAL <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> / 
SUBSYS <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS.html> / 
MULTIPOLES 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/MULTIPOLES.html>
 / DIPOLES 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/MULTIPOLES/DIPOLES.html> to 
specify the dipole of each ion, what unit should I assume? Is it Debye, 
atomic unit (e*bohr), or e*Angstrom?


Thanks,
Lee, Shao-Chun
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