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faq:kpoints [2016/01/21 10:16] – ibethunefaq:kpoints [2016/01/21 10:22] – ibethune
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   * Single-point energy calculations with LDA/GGA XC functionals using both GPW and GAPW methods.   * 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).   * 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
  
 ==== Restrictions ==== ==== Restrictions ====
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   * 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.
faq/kpoints.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1