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- From: blesgen@mis.mpg.de
- To: forum@abinit.org
- Subject: Computation of elastic constants
- Date: Sun, 14 Dec 2003 20:27:09 +0100
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
- Computation of elastic constants, blesgen, 12/14/2003
- Re: [abinit-forum] Computation of elastic constants, D. R. Hamann, 12/15/2003
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