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

[Stefano de Gironcoli]

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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