The ABINIT Users Mailing List ( CLOSED )

[Fabien Bruneval <fabien.bruneval@polytechnique.fr>]

Dear Vincent,

Which value of kssform keyword do you use?
Using "kssform 3" might help in your case: the KS igenfunctions and
eigenvalues will be obtained from the usual CG subroutines of abinit,
instead of performing the exact LAPACK diagonalization.
This may save time and allow you to use the usual restart
functionalities of abinit.


Fabien



vincent.mauchamp@cnrs-imn.fr wrote:
> Dear ABINIT users,
> I would like to perform the calculation of a KSS file with a large number of 
> k points (1650)and 50 of bands for Li. Even parallelized on 8 processors, 
> such a calculation requires cpu time that exceeds the one allocated for a job 
> on our calculator (24 hours). Is it possible to restart the calculation from 
> where it stops (at a given k point)?
> Thanks 
>
> Vincent.