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faq:kpoints

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faq:kpoints [2016/03/14 10:14] – [Which features are working with k-point sampling in CP2K?] oschuettfaq:kpoints [2020/08/21 10:15] (current) – external edit 127.0.0.1
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   * Forces and stresses are implemented (but not well tested).  In principle geometry/cell optimisation and MD should work (see restrictions below).   * 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   * MONKHORST-PACK, MACDONALD and GENERAL explicit k-point grids may be used
 +  * Printing of eigenvalues per k-point / band structures
  
 ==== Restrictions ==== ==== Restrictions ====
  
-  * Printing of eigenvalues per k-point / band structures is not yet implemented 
   * Propagation of the wavefunctions/density is not implemented (so [[inp>FORCE_EVAL/DFT/QS.html#EXTRAPOLATION|EXTRAPOLATION]] should be USE_GUESS )   * 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.   * 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.   * Only FULL_GRIDs of kpoints may be used, no reduction due to symmetry is supported.
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