faq:kpoints
Differences
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faq:kpoints [2016/03/14 10:14] – [Which features are working with k-point sampling in CP2K?] oschuett | faq:kpoints [2016/11/15 13:22] – 129.215.62.120 | ||
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* Forces and stresses are implemented (but not well tested). | * Forces and stresses are implemented (but not well tested). | ||
* MONKHORST-PACK, | * MONKHORST-PACK, | ||
+ | * Printing of eigenvalues per k-point / band structures is not yet implemented | ||
==== Restrictions ==== | ==== Restrictions ==== | ||
- | * Printing of eigenvalues per k-point / band structures is not yet implemented | ||
* Propagation of the wavefunctions/ | * Propagation of the wavefunctions/ | ||
* 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. |
faq/kpoints.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1