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

[Piotr Szkudlarek]

Dear Pietro,
to create the displaced geometries, I added the 1st, 3rd and 5th number in
the matrix divided by x, y and z cell sizes and then multiplied by an
arbitral scaling factor (in my case - 0.1)). Is that a proper way to create
the displaced geometry?
Yours sincerely.,
Piotr Szkudlarek

śr., 25 sty 2023 o 14:48 Pietro Davide Delugas <pdelugas at sissa.it>
napisał(a):

> Dear Piotr
> It is just a normalized 3Xnat vector  --normalized such that the sum of
> the squared moduli of all displacements yields one. They give you the
> relative amplitudes and phases of the atomic displacements in that mode.
> The net amplitude would depend on the energy stored in that mode and its
> reduced mass.
>
> Hope it helps
> Pietro
> ------------------------------
> *Da:* users <users-bounces at lists.quantum-espresso.org> per conto di Piotr
> Szkudlarek <p.szkudlarek at cent.uw.edu.pl>
> *Inviato:* mercoledì 25 gennaio 2023 13:22
> *A:* Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> *Oggetto:* Re: [QE-users] R: Reading displacements from the matdyn.modes
> file
>
> 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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