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Questions tagged [supercell]

Questions about or related to supercells.

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Number of phonons into a supercell

I am a masters student who's struggling with Quantum ESPRESSO for my thesis. I'm at the end of my internship and I think I may have done some conceptual error, which of course are linked to practical ...
Martino Napoli's user avatar
5 votes
0 answers
41 views

How to determine the unit cell in heterostructure?

I’ve to create a heterostructure from two monolayers, for example, two graphene sheets or two metal layers. And then I want to rotate the first layer relative to another one by some angle. The ...
Victor's user avatar
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Automatic construction of supercell VESTA

Good afternoon, everyone.Please help me understand my question. When I upload some of my cif structure files, VESTA automatically creates huge supercells. I want to remove this function by standard ...
Agrail616's user avatar
4 votes
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supercell nscf kpoints for optical properties

I am calculating the optical properties of 200 atoms supercell with quantum espresso. What is the approximate number of the nscf kpoints (nk nk nk)should I start with, to avoid lengthy kpoints ...
hakou elhaj's user avatar
1 vote
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Never converging phonon calculation in a supercell (Quantum ESPRESSO)

I'm trying to calculate with Quantum ESPRESSO the phonons at the Gamma Point of a Supercell of rutile. I have generated the supercell itself with VESTA and I have tested the convergence for a 2x2x2 k-...
Martino Napoli's user avatar