Thank you. Dear, I get it.
------------------ ???????? ------------------
??????:
"Quantum ESPRESSO users Forum"
<degir...@sissa.it>;
????????: 2025??5??13??(??????) ????5:31
??????: "users"<users@lists.quantum-espresso.org>;
????: Re: [QE-users]?????? Which matrix the 'fildvscf' tag will calcualte?
\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, ???????? via users wrote:
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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_______________________________________________________________________________
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worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list
users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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