\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" <degir...@sissa.it>;
*发送时间:* 2025年5月11日(星期天) 晚上11:03
*收件人:* "users"<users@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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