[Pw_forum] Elastic Constant.
Stefano Baroni
baroni at sissa.it
Sun Jun 14 12:01:17 CEST 2009
Dear Bipul,
long ago there used to be an implementation of the linear-response
approach to elastic constants by SB, Giannozzi, and Testa:
% Copyright (C) 2009 The American Physical Society
% Please report any problems to prola at aps.org
@Article{PhysRevLett.59.2662,
title = {Elastic Constants of Crystals from Linear-Response Theory},
author = {Baroni, Stefano and Giannozzi, Paolo and Testa, Andrea },
journal = {Phys. Rev. Lett.},
volume = {59},
number = {23},
pages = {2662--2665},
numpages = {3},
year = {1987},
month = {Dec},
doi = {10.1103/PhysRevLett.59.2662},
publisher = {American Physical Society}
}
This is no longer available, partly because of the programmers'
lazyness, partly because there is not much to be gained with respect
to the straightforward approach you are following.
Stefano B
On Jun 13, 2009, at 10:00 PM, Bipul Rakshit wrote:
> Dear Pwscf user,
> I want to calculate the elastic constants for cubic structure for
> LaSb, which is having NaCl structure. Although I have written a small
> script for doing that. But if anybody develop any code, do he/she like
> to share, so that I can compare my results.
> Thanks
> --
> Bipul Rakshit
> PhD Student,
> Barkatullah University,
> Bhopal 462026,
> MP, India
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