How to set "sciss" with other parameters ?
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(From Masayoshi Mikami, 27/9/1999)
How to set "sciss" with other parameters (or dataset) ...
I
tried another input, just adding "sciss4 0.0735294117647" in the input
below. (The calculated band gap is smaller than experimental one by
about 2 eV. Thus the above "sciss4" corresponds to 2 eV.) It affected
phonon-frequencies as well as Born effective charges and dielectric
tensors... Is this really expected ?! We should not set both "rfphon 1"
and "rfelfd 1" at the same time when non-zero "sciss" is applied ?
(Response)
When
a non-zero "sciss" is applied, all the response functions are affected.
So, the reaction of the code is normal. On the other hand, within the
present understanding of the scissor approximation, in order to get
physical results, the scissor should only be applied to the dielectric
tensor calculation (with rfelfd 1). So, it is right that rfphon 1 and
rfelfd 1 calculations should be done separately when a scissor is used.

