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faq:kpoints [2016/01/21 10:03] – created ibethunefaq:kpoints [2020/08/21 10:15] (current) – external edit 127.0.0.1
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-====== 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.
faq/kpoints.1453370629.txt.gz · Last modified: 2020/08/21 10:15 (external edit)