4Â¥: Originally posted by souledge at 2011-10-18 12:44:41:
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2Â¥: Originally posted by souledge at 2011-10-18 10:14:40:
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3Â¥: Originally posted by meng303 at 2011-10-18 11:31:31:
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!  asr   character   indicates the type of Acoustic Sum Rule imposed
!                     - 'no': no Acoustic Sum Rules imposed (default)
!                     - 'simple':  previous implementation of the asr used
!                     (3 translational asr imposed by correction of
!                     the diagonal elements of the dynamical matrix)
!                     - 'crystal': 3 translational asr imposed by optimized
!                     correction of the dyn. matrix (projection).
!                     - 'one-dim': 3 translational asr + 1 rotational asr
!                     imposed by optimized correction of the dyn. mat. (the
!                     rotation axis is the direction of periodicity; it
!                     will work only if this axis considered is one of
!                     the cartesian axis).
!                     - 'zero-dim': 3 translational asr + 3 rotational asr
!                     imposed by optimized correction of the dyn. mat.
!                     Note that in certain cases, not all the rotational asr
!                     can be applied (e.g. if there are only 2 atoms in a
!                     molecule or if all the atoms are aligned, etc.).
!                     In these cases the supplementary asr are cancelled
!                     during the orthonormalization procedure (see below).
!                     Finally, in all cases except 'no' a simple correction
!                     on the effective charges is performed (same as in the
!                     previous implementation).