[QE-users] Different phonon frequencies at Gamma point via q2r.x + dynmat.x and matdyn.x calculation.

[zhishuohuang at gmail.com]

Dear Prof. Giannozzi,

 

Thank you for your explanation.

 

Best regards

Zhishuo Huang

 

From: Paolo Giannozzi <p.giannozzi at gmail.com> 
Sent: Thursday, February 3, 2022 6:09 PM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Cc: 黄志硕 <zhishuohuang at gmail.com>
Subject: Re: [QE-users] Different phonon frequencies at Gamma point via q2r.x + dynmat.x and matdyn.x calculation.

 

On Thu, Feb 3, 2022 at 10:44 AM <zhishuohuang at gmail.com <mailto:zhishuohuang at gmail.com> > wrote:

 

     A direction for q was not specified:TO-LO splitting will be absent

 

This explains the "discrepancy"


 

Paol

-- 

Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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