lattice

Syntax

lattice chemical_element lattice_structure lattice_constant

  • chemical_element = a string (length <= 30)

  • lattice_structure = fcc or bcc

  • lattice_constant = positive real number

Examples

lattice Cu fcc 3.615
lattice Al fcc 4.05
lattice Fe bcc 2.8553

Description

This command sets the lattice.

lattice_constant is in Angstrom.

Note that (i) the current PyCAC code can only simulate pure metals with single chemical element, (ii) lattice_structure must be either fcc or bcc, yielding rhombohedral elements with {111} and {110} surfaces, respectively.

The atomic mass is provided in the mass command.

lattice_structure becomes irrelevant when boolean_restart = t, in which case there is no need for the lattice information.

box_init.f90 and lattice.f90

Default

None.