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

Type: integer[ ]
Repeatable: yes
Usage: LIST {integer} {integer} .. {integer}

Description: Specifies a list of atoms.

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MOLNAME

Type: string[ ]
Repeatable: yes
Usage: MOLNAME WAT MEOH

Description: Specifies a list of named molecular fragments.

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