The ABINIT Users Mailing List ( CLOSED )

["D. R. Hamann" <drh@bell-labs.com>]

Dear Thomas,

Please get the complete sources and tests, and in the directory
Test_v4/README read what I've written for tests t61 through t64.
You can use the data files t61.in through t64.in as models, and I
would suggest you try running these tests and looking carefully
at the output files (and/or those in Test_v4/Refs) before trying
to set up your own problem.  To see the .files information for
these, look at the Run script in Test_v4 and search for Case_61,
etc.

If you're interested, the rigid-ion piezoelectric tensor is also
available in 4.2.3, Infos/piezoelectric.txt gives some explanations,
and Test_v4/t65 and t66 are examples.

Additions to anaddb to do the relaxed-ion elastic and
piezoelectric constants have been essentially completed by my
colleague Xifan Wu at Rutgers, and should be available in the
4.3.x releases early next year.

Good luck,
Don Hamann

blesgen@mis.mpg.de wrote:

> Dear ABINIT community,
> for Sphalerite (fcc) and Chalcopyrite (tetragonal, I-42D) I would like to get a 
> quick guess of the elastic constants. The idea was to use new features of
> ABINIT v4.2.2. The documentation and the help file for responses (Section 1)
> promises that rigid-ion elastic constants can be computed automatically.
> Unfortunately, after reading all the online help, the list of input variables,
> steping through the tutorial and trying anaddb, I was not able to generate 
> this
> data.
>
> My question is hence: Could someone more experienced kindly tell me how to set
> up the input file/how to generate this data?
> For simplicity, start from t53.in from the tutorial.
>
> With best regards,
> --
> Thomas Blesgen
> Max-Planck-Institute for Mathematics in the Sciences
> Inselstrasse 22-26
> 04109 Leipzig
> Germany


--
D. R. Hamann                            Phone: 908-582-4454
Director, Theoretical Materials         Fax:   908-582-4702
  Physics Research (retired)            email: drh@bell-labs.com
Bell Laboratories
Lucent Technologies
700 Mountain Ave, Room 1D-371
Murray Hill, NJ 07974-0636 USA