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

[Stefano de Gironcoli]

\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
>
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> ------------------ 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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>>
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