[CP2K:6169] k-point in CP2K

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Mar 2 13:43:41 UTC 2015


the k-point implementation in CP2K is only active for a reference
method (SCPTB). For all other electronic structure methods, most
notably KS-DFT, we hope to get it ready for one of the next releases.

best regards

Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----To: cp... at googlegroups.com
From: Lila Bouëssel Du Bourg 
Sent by: cp... at googlegroups.com
Date: 03/02/2015 02:02PM
Subject: [CP2K:6169] k-point in CP2K

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


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