Differences

This shows you the differences between two versions of the page.

--- faq:kpoints [2016/01/21 10:03] – created ibethune
+++ faq:kpoints [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 1: / Line 1: @@
-====== Which features are working in the k-point implementation in CP2K? ======
+====== Which features are working with k-point sampling in CP2K? ======
-Since CP2K 3.0 (Dec 2015) and 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...
+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...
+==== 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.