Dear Mr. Kumar,
Thanks for your advice of using supercell calculation in doing phonon and Raman
calculations.I checked that in the field I'm investigating in (perovskite),
some literature are using 2x2x1(4 unit cells) for calculation, but some are
using 1x1x1(1 unit cells)However, I didn't see why this number in the paper.Do
you have any idea of choosing this size (4 or 1units) of cell? p.s. for cutoff
energy, different cutoff energies may be apply to do geometry optimization and
apply when the energy converges, but for unit cell size, I have no idea...
Best Regards,HY Lu
在 2023年11月12日 星期日 下午01:12:32 [GMT+8]， Ramesh Kumar
Kamadurai<[email protected]> 寫道：
Dear HY Lu,
When deciding on the unit cell for phonon and Raman calculations, it's
important to consider the material's properties rather than relying on general
methods. Typically, if you're exploring interactions with meV excitations
related to phonons (vibrational modes), using a supercell calculation is
necessary for more accurate results. The same applies if you're investigating
phenomena like CDW ordering or other ordering with commensurate/incommensurate
lattice periodicity.
I recommend checking literature in your specific field of research for
guidance, as examples from Quantum ESPRESSO or other material calculations may
not directly apply. The choice of the unit cell tends to be material-specific
and depends on the phenomena you're studying.
Best Regards,
Ramesh KumarAssistant ProfessorGITAM, Vizag, India
On Sun, Nov 12, 2023 at 9:10 AM [email protected]
<[email protected]> wrote:
Dear users:
I am going to calculate Raman spectra for organic perovskite. (only at Gamma
point)My flow chart is like this： pw.x vc-relax(geometry optimization)→pw.x
scf→ph.x→dynmat.xIn Phonon Calculation for Raman Spectra , How to decide to use
how many unit cells?
I saw what in the tutorial, for silicon in primitive cell, Si only has 2 atoms
in a primitive cell, and the tutorial used 2 atoms (1 unit cell to
calculate)Ref:https://www.quantum-espresso.org/wp-content/uploads/2022/03/phonons_tutorial_shanghai1.pdf
However, according to the paper I read, the author used 4 unit cells to
calculate, is this going to make some difference? Is it ok to calculate Raman
spectra with on one unit cell?Difference I could imagine is that if I had 1unit
cell with 24 atoms,With 1 unit cell (24 atoms), I can get 72(3*24) modes at
Gamma point. With 2 unit cell (48 atoms), I can get 144(3*48) modes at Gamma
point.
With 4 unit cell (96 atoms), I can get 288(3*96) modes at Gamma point.
As the unit cell increased, I would get more modes at Gamma point.However, it
takes more time to do the calculation.I'm wondering what's the difference to do
phonon calculation to use different number of unit cells? And how to decide it?
Best Regards,HY Lu_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
