LATTICE CONSTRAINTS
LATTICE_CONSTRAINTS = [logical][logical][logical]
Description: The tag LATTICE_CONSTRAINTS determines whether the lattice dynamics are released (LATTICE_CONSTRAINTS=.TRUE.) in the given directions in molecular dynamics calculations.
This tag requires three boolean values for the , and direction of the lattice constants, respectively. By setting .TRUE. the lattice constant in the respective dimension is allowed to change.
We recommend to use this tag for liquids in the isobaric-isothermal (NpT) ensemble in the following way:
LATTICE_CONSTRAINTS = .FALSE. .FALSE. .TRUE.