[QE-users] R: Reading displacements from the matdyn.modes file

[Piotr Szkudlarek]

Dear Pietro,
Thank you very much for your answer. I have another question: are those
numbers in Angstrom or what units?
Regards,
Piotr Szkudlarek


pon., 23 sty 2023 o 11:28 Pietro Davide Delugas <pdelugas at sissa.it>
napisał(a):

> Hello Piotr
> The displacements' components are complex numbers; thus, six floats.
>
> Pietro
> ------------------------------
> *Da:* users <users-bounces at lists.quantum-espresso.org> per conto di Piotr
> Szkudlarek <p.szkudlarek at cent.uw.edu.pl>
> *Inviato:* lunedì 23 gennaio 2023 10:55
> *A:* Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> *Oggetto:* [QE-users] Reading displacements from the matdyn.modes file
>
> Dear QE community,
> I would like to ask what is the meaning of 6 floats in matdyn.modes file.
> I can imagine that 3 of them show the coordinates of the displacements, but
> what are the other three? Also, which of them are the ones telling about
> the coordinates of the displacement?
> Best,
> Piotr Szkudlarek,
> University of Warsaw
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