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faq:kpoints

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…

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 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: 2016/11/16 12:36 by ibethune