CELL

Section can be repeated.

Atoms belonging to a single bulk contact unit cell. Bulk Hamiltonian will be contstructed using two such unit cells instead of performing k-point bulk calculation. FORCE_EVAL_SECTION must be 0. [Edit on GitHub]

Keywords

LIST
MOLNAME

Keyword descriptions

LIST: integer

Keyword can be repeated.

Usage: LIST {integer} {integer} .. {integer}

Specifies a list of atoms. [Edit on GitHub]

MOLNAME: string

Keyword can be repeated.

Usage: MOLNAME WAT MEOH

Specifies a list of named molecular fragments. [Edit on GitHub]