The ABINIT Users Mailing List ( CLOSED )

[xhongjun <xhongjun@mail.ustc.edu.cn>]

Marek Veithen wrote:
> xhongjun wrote:
>
> > Dear Marek:
> >    Thanks for your reply.I am very interested in the  beta version of
> > the code you have developed.Please send me a copy.
> >
> > Best regards,
> > xianghjun
> I posted the beta version on the ftp site of ABINIT: ftp.abinit.org.
> In the directory pub/incoming, you will find two files:
>
> abinitv4.0.2.tar.gz : sources
> test.tar.gz: input + output files of abinit, mrgddb and ifc
>
> I hope, you will have no problems to download the files there.
>
> The meaning of most input variables used for the computation of
> third-order energies is explained on the ABINIT web page as
> well as on the slides of the workshop.
> There are just three variables that are not yet explained:
>
> *useria4 = 1   (ABINIT):*
> As I mentioned in the previous mail, the non-linear response part
> of the beta version is able to use symmetries in order to reduce
> the number of perturbations that have to be computed explicitely.
> As far as phonon-type perturbations are considered, it only needs
> the irreductible perturbations. At the oposite, in case of an electric 
> field
> perturbation, ABINIT needs the first-derivatives of the wavefunctions
> along the three directions. This variable makes ABINIT to compute
> all first-order wavefunctions required in the non-linear response part.
> At the moment, I used the developpement variable useria for this
> task but I will define a new input variable later.
>
> *nlflag (IFC) :*
> Same as dieflag for the linear response case.
>
> *prtmbm (IFC) :*
> Print mode-by-mode decomposition of the electrooptic tensor in
> the output file of IFC.
>
> I hope this will help you to use the non-linear response part of
> ABINIT. If you need additional informations or if you have
> comments about my implementations, do not hesitate to
> contact me.
>
> 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
>
>  
Dear Marek:
  I am sorry for bothering you but I can't download the files
from ftp.abinit.org.I can access the ftp but I find nothing
in pub/incoming. What is the problem?
Thank you very much.

xianghjun