[Pw_forum] QHA frequency is higher than *.freq
songsong19840614 at hotmail.com
Thu Nov 17 02:41:18 CET 2011
Hi, if it is any question I cannot state clearly I am sorry for this. The main problem is the frequency of matdyn.x (asr=crystal)which the k-point is from tetra.x is very higher the matdyn.x(asr=simple) which the k-point is get it from xcrysden.And I calculate other structure is not met this problem.So it really bewilder me.
Department Physical Science and Technology of Inner Mongolia University.
> From: giannozz at democritos.it
> To: pw_forum at pwscf.org
> Date: Wed, 16 Nov 2011 11:55:19 +0100
> Subject: Re: [Pw_forum] QHA frequency is higher than *.freq
> Repeating an ill-formulated question is unlikely to attract answers
> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
> Pw_forum mailing list
> Pw_forum at pwscf.org
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