Differences

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--- faq:kpoints [2020/08/21 10:15] – external edit 127.0.0.1
+++ faq:kpoints [2026/06/23 13:11] (current) – oschuett
@@ Line 1: / Line 1: @@
-====== Which features are working with k-point sampling in CP2K? ======
+For up-to-date information about k-point sampling in CP2K see the following links:
-Since CP2K 3.0 (Dec 2015) it is possible to carry out DFT calculations with multiple k-points in CP2K.  However, there are several features / combinations that are not yet implemented.  This page summarises what is known to work and what is not...
+  * https://github.com/cp2k/cp2k/issues/4854
+  * https://manual.cp2k.org/trunk/methods/dft/k-points.html
+  * https://manual.cp2k.org/trunk/methods/dft/hartree-fock/ri_kpoints.html
-==== Working Functionality ====
-  * Single-point energy calculations with LDA/GGA XC functionals using both GPW and GAPW methods.
-  * Forces and stresses are implemented (but not well tested).  In principle geometry/cell optimisation and MD should work (see restrictions below).
-  * MONKHORST-PACK, MACDONALD and GENERAL explicit k-point grids may be used
-  * Printing of eigenvalues per k-point / band structures
-==== Restrictions ====
-  * Propagation of the wavefunctions/density is not implemented (so [[inp>FORCE_EVAL/DFT/QS.html#EXTRAPOLATION|EXTRAPOLATION]] should be USE_GUESS )
-  * MO derivatives are not available - i.e. OT with k-points is not supported, only DIAGONALIZATION.
-  * Only FULL_GRIDs of kpoints may be used, no reduction due to symmetry is supported.