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Section DFTB

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%DFT%QS%DFTB.

Parameters needed to set up the DFTB methods. This section can not be repeated and can not be optional.

This section cites following references: [POREZAG1995] [Seifert1996] [Elstner1998] [Zhechkov2005]

Subsections

Section keywords

Keyword descriptions

SELF_CONSISTENT
SELF_CONSISTENT
Use self_consistent method
This optional keyword expects a logical. Default value: T
This keyword cites following reference: [Elstner1998]
ORTHOGONAL_BASIS
ORTHOGONAL_BASIS
Assume orthogonal basis set
This optional keyword expects a logical. Default value: F
DO_EWALD
DO_EWALD
Use Ewald type method instead of direct sum for Coulomb interaction
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
DISPERSION
DISPERSION
Use dispersion correction
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
This keyword cites following reference: [Zhechkov2005]
HB_SR_GAMMA
HB_SR_GAMMA
Uses a modified version for the GAMMA within the SCC-DFTB scheme, specifically tuned for hydrogen bonds.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
This keyword cites following reference: [Hu2007]
EPS_DISP
EPS_DISP
Define accuracy of dispersion interaction
This optional keyword expects a real. Default value: 1.0000000000000000E-04


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