faq:kpoints
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faq:kpoints [2016/01/21 10:03] – created ibethune | faq:kpoints [2016/03/14 10:14] – [Which features are working with k-point sampling in CP2K?] oschuett | ||
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- | ====== Which features are working | + | ====== Which features are working |
- | 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. | + | 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. |
+ | |||
+ | ==== 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). | ||
+ | * MONKHORST-PACK, | ||
+ | |||
+ | ==== Restrictions ==== | ||
+ | |||
+ | * Printing of eigenvalues per k-point / band structures is not yet implemented | ||
+ | * Propagation of the wavefunctions/ | ||
+ | * 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