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

[半城烟沙]

Thank you. Dear, I get it.





 




------------------ 原始邮件 ------------------
发件人:                                                                                                                        "Quantum ESPRESSO users Forum"                                                                                    <degironc at sissa.it>;
发送时间: 2025年5月13日(星期二) 下午5:31
收件人: "users"<users at lists.quantum-espresso.org>;

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



           
\tau_s is the atomic positions of atom s in the unit cell e_s is       the displacement of that atom (sum over repeated index was       implied.. so there is  a \sum_s in front of the derivative) 
     
     
in the DFPT scf cycle, perturbations are organized in groups of       patterns belonging to irreducible representations that are closed       under symmetry operations and therefore need to be solved together       in order to use symmetry to reduce number of kpoints used.  
     
     
stefano
     
     On 12/05/25 14:27, 半城烟沙 via users       wrote:
     
                            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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