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AW: [SPAM] Re: [abinit-forum] Why big negative phonons at Gamma Point????

From: Javier Torres <javier.torres@unito.it>
To: forum@abinit.org
Subject: AW: [SPAM] Re: [abinit-forum] Why big negative phonons at Gamma Point????
Date: Tue, 13 Jun 2006 23:33:07 +0200 (CEST)

Dear Xavier...

Thank yuo very much for the suggestion-.. About that I have already increase the number of bands in the calculation... The default value was 11 (I mean the selected automaticaly by the code)... I added to more but the result was the same...

I was thinking that the magnitud of the desplacement of the atom (as perturbation) can influence in the calculation... Is there a waz to define a maximum displacement in order to get the second derivatives???

Kind regards

F. Torres

AW: [SPAM] Re: [abinit-forum] Why big negative phonons at Gamma Point????, Javier Torres, 06/13/2006
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- Re: AW: [SPAM] Re: [abinit-forum] Why big negative phonons at Gamma Point????, takeshi, 06/14/2006