The ABINIT Users Mailing List ( CLOSED )

[Marek Veithen <Marek.Veithen@ulg.ac.be>]

Dear Kunio Nishida,

Kunio Nishida wrote:

> By using abinis, the geometry was converged as usual, except for long
> calculation time.
> The results we got seems very reasonable for us.
>
> The questions are:
>
> 1. Had we done right things?
The parameters you specify in your input file are correct. However,
I suggest that you do first a calculation of your system under zero 
electric field
in order to obtain the ground-state wavefunctions and that you use these
wavefunctions to initialize the SCF cycle of the finite field calculation.

> 2. What is the capability of "Finite electric field calculation"?
>
>   Can we calculate respfuns too?
For the moment, you can only do ground-state calculations of the total 
energy
and the forces,stresses and polarization under finite electric fields.

> 3. Do you have a plan to parallelize "Finite electric field
>   calculation"?
>  
Jorge Iniguez and myself are working on the electric field implementation
in order to make it more efficient.  Our goals are to use symmetry 
operations
in order to decrease the number of k-points as well as MPI parallelization
over k-points. But I cannot tell you when these features will be available
in ABINIT.

The electric field has only been implemented quite recently in ABINIT and it
has not yet been used extensively. Please let me know if you have
any problems in your calculations. In order to improve this feature,
it is important for me to get some feedback from other users.

Best regards,
Marek

--
Marek VEITHEN
Universite de Liege
Institut de Physique, Bat. B5
Allee du 6 aout, 17
B- 4000 Sart Tilman
BELGIUM
                                                                               
Phone : ++(32) (0)4-366.36.12
Fax   : ++(32) (0)4-366.29.90
E-mail: Marek.Veithen@ulg.ac.be