QUIP

Warning

This section is deprecated and may be removed in a future version.

Support for the QUIP library is slated for removal.

Section can be repeated.

References: QUIP2014

This section specifies the input parameters for QUIP potential type. Mainly intended for things like GAP corrections to DFT to achieve correlated-wavefunction-like accuracy. Requires linking with quip library from http://www.libatoms.org. [Edit on GitHub]

Keywords

• ATOMS

• CALC_ARGS

• INIT_ARGS

• PARM_FILE_NAME

Keyword descriptions

ATOMS: string[2]

Usage: ATOMS {KIND1} {KIND2}

Defines the atomic kinds involved in the QUIP potential. For more than 2 elements, &QUIP section must be repeated until each element has been mentioned at least once. Set IGNORE_MISSING_CRITICAL_PARAMS to T in enclosing &FORCEFIELD section to avoid having to list every pair of elements separately. [Edit on GitHub]

CALC_ARGS: string

Usage: CALC_ARGS

Specifies the potential calculation arguments for the QUIP potential. [Edit on GitHub]

INIT_ARGS: string

Usage: INIT_ARGS

Specifies the potential initialization arguments for the QUIP potential. If blank (default) first potential defined in QUIP parameter file will be used. [Edit on GitHub]

PARM_FILE_NAME: string = quip_params.xml

Aliases: PARMFILE

Usage: PARM_FILE_NAME {FILENAME}

Specifies the filename that contains the QUIP potential. [Edit on GitHub]