In dynamical matrix, upper triangle and lower triangle are sometimes
different due to the error of force constants. OPTION
gives how to treat dynamical matrix. When S
is selected, upper
triangle and lower triangle are simply averaged so that dynamical
matrix becomes Hermite. When L
is selected, dynamical matrix
is diagonalized by using only lower triangle and the dynamical matrix
is assumed Hermite. The upper triangle is copied from the conjugated
lower triangle. When U
is selected, the upper triangle is only
used.
values
S
, L
, U
default
S
example
OPTION = L
togo
2009-02-12