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.valuesdefault`S`

,`L`

,`U`

example`S`

OPTION = L

togo 2009-02-12