[QE-users] 回复： Which matrix the 'fildvscf' tag will calcualte?

[半城烟沙]

Dear,
Thank you for your response. The τ_s (r)  of (∂ Vscf / ∂τ_s (r) * e_s * exp(-iqτ_s)) is the atom displacement in real space (Cartesian coordinates)， and the  e_s is eigenvector of vibrational?
Jiang





 




------------------ 原始邮件 ------------------
发件人:                                                                                                                        "Quantum ESPRESSO users Forum"                                                                                    <degironc at sissa.it>;
发送时间: 2025年5月11日(星期天) 晚上11:03
收件人: "users"<users at lists.quantum-espresso.org>;

主题: Re: [QE-users] Which matrix the 'fildvscf' tag will calcualte?



           
none of the two.
     
it computes (if I recall correctly) the linear variation of the       scf potential of the vibrational pattern(s) under examination (∂ Vscf / ∂τ_s (r) * e_s * exp(-iqτ_s)) on the FFT       grid. When the self consistent calculation for a given       representation is done the code moves to the next one and the file       is overwritten. 
     
     
stefano
     
     On 11/05/25 12:08, 半城烟沙 via users       wrote:
     
                   Dear,
       I want to now which matrix         the 'fildvscf' tag will calcualte. The <nk|∂ Vscf / ∂τ |n'k+q> or  <nk|∂ Vscf / ∂τ |n'k+q> * e , where τ is atom displacement and e is the eigenvector of           phonon. Anyone can help me?
              Best regards,
       Jiang
                
         
           
       
        
       
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