[QE-users] RE : Phonon calculations

[BOUAFIA HAMZA]

Thank you very much

Envoyé à partir de Courrier<https://go.microsoft.com/fwlink/?LinkId=550986> pour Windows

De : Lorenzo Paulatto<mailto:lorenzo.paulatto at cnrs.fr>
Envoyé le :dimanche 9 avril 2023 21:26
À : Quantum ESPRESSO users Forum<mailto:users at lists.quantum-espresso.org>; BOUAFIA HAMZA<mailto:hamza_bouafia at hotmail.com>; users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
Objet :Re: [QE-users] Phonon calculations

Yes.
If you still have the dynamical matrix files, just make a copy of them, then open the first one with a text editor, there is a line with a single T in it. Change it to an F. Then remove the following few lines which contain the static dielectric matrix and effective charges. Save the file and redo q2r and matdyn.

If you do not have the files, you cane reconstruct then with matdyn and q2qstar.

hth
On April 9, 2023 8:59:38 p.m. GMT+02:00, BOUAFIA HAMZA <hamza_bouafia at hotmail.com> wrote:
Hi,
is it possible to disable LOTO splitting without redoing the phonon calculation ?(restart from an existing LOTO calculations)
Sincerely


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