Dear,
Thank you for your response. The ??_s (r) of (?6?8 Vscf
/ ?6?8??_s (r) * e_s * exp(-iq??_s)) is the atom displacement in
real space (Cartesian coordinates)?? and the e_s is eigenvector of
vibrational?
Jiang
------------------ ???????? ------------------
??????:
"Quantum ESPRESSO users Forum"
<degir...@sissa.it>;
????????: 2025??5??11??(??????) ????11:03
??????: "users"<users@lists.quantum-espresso.org>;
????: 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 (?6?8 Vscf / ?6?8??_s
(r) * e_s * exp(-iq??_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, ???????? via users wrote:
Dear,
I want to now which matrix the 'fildvscf' tag will calcualte.
The <nk|?6?8 Vscf / ?6?8?? |n'k+q> or <nk|?6?8 Vscf /
?6?8?? |n'k+q> * e , where ?? is atom displacement and e is the
eigenvector of phonon. Anyone can help me?
Best regards,
Jiang
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