k-point in CP2K

Lila Bouëssel Du Bourg lil... at gmail.com
Mon Mar 2 13:02:31 UTC 2015


Hi everyone,
To make it short, what is the weight of a k-point ? If we want more than 
one kpoint, do we just need to repeat "kpoint" with other coordinates ? Are 
the coordinates in Brillouin zone ? What am I suppose to write after 
"scheme" ?
For exemple, if I have one cell of 5A, 5A and 10A and that I want 2x2x1 
kpoints, how do I implement that ?
Thanks for helping !

Lila

PS: http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/KPOINTS.html

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150302/e75ed320/attachment.htm>


More information about the CP2K-user mailing list