set_ref_cell command


NAME

  set_ref_cell -define the dimensions of the reference unit cell

SYNOPSIS

  set_ref_cell a b c

DESCRIPTION

The set_ref_cell command defines the dimensions of the reference simulation cell. The reference cell must be defined when calculating the stress on the unit cell, i.e. when the stress variable is set to ON. The dimensions of the reference cell must be such that the reference cell always encloses the unit cell. Dimensions must be given in atomic units. The set_ref_cell command causes the plane wave basis set to be resized.

RELATED INFORMATION

set_cell



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