[CP2K-user] [CP2K:16463] unit cell and spectral properties

Victor Volkov volkovskr at gmail.com
Sat Jan 15 13:04:26 UTC 2022

Good day/morning/evening 
to the members

I attach an image where I show trimming 
structure AlPO4_mp-5859.cif  zeolite
to a unit cell under PBC.

As image shows, when unit cell is replicated to show bulk like structuring,
we may observe pores, as expected for this zeolite.

What is not obvious to me, 
if I optimize structure of the unit cell (trimmrd as shown)
to compute normal mods and shielding tensors,
would the spectral properties reflect the physics sensitive to pore 

Would the unit cell under PBC,as shown in the image, 
be sufficient to reflect properties of structures which
are visible upon translations,
or it would be necessary to build a super-cell?

If a comment, I be thankful.

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