Which features are working with k-point sampling in CP2K?
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…
- 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
- Propagation of the wavefunctions/density is not implemented (so 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.
faq/kpoints.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1