Stefano, The straightforward approach is tedious for orthorgonal, monolinic, trilinic systems. Should the lost implementation gain in these respects?
Huiqun Zhou @Earth Sciences, Nanjing University, China ----- Original Message ----- From: "Stefano Baroni" <[email protected]> To: "PWSCF Forum" <pw_forum at pwscf.org> Sent: Sunday, June 14, 2009 6:01 PM Subject: Re: [Pw_forum] Elastic Constant. > 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 >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
