The ABINIT Users Mailing List ( CLOSED )

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

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