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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