faq:kpoints
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faq:kpoints [2016/01/21 10:16] – ibethune | faq:kpoints [2016/01/21 10:26] – [Restrictions] 130.60.136.208 | ||
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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). | * Forces and stresses are implemented (but not well tested). | ||
+ | * MONKHORST-PACK, | ||
==== Restrictions ==== | ==== Restrictions ==== | ||
* Printing of eigenvalues per k-point / band structures is not yet implemented | * Printing of eigenvalues per k-point / band structures is not yet implemented | ||
- | * Restarting calculations is not available | ||
* 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. |
faq/kpoints.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1