The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

hu010@sina.com.cn wrote:
> Dear sir,
>
> How can I control the results are non-stat.or stationary during DDB 
> calculation.

Dear Hu,

The stationary/variational expression is used in ABINIT only for the diagonal
second-derivative derivatives of the total energy. For non-diagonal (mixed)
derivatives of the total energy, they were computed in the earlier "RESPFN"
code, but the corresponding routines have never be transferred to ABINIT.
So, at present, only non-stationary estimates are given in the DDB.

I do not know when stationary estimates will be available ...

Good continuation,
Xavier Gonze