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Phonon-assisted absorption calculation 
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Joined: Mon Dec 26, 2016 10:49 am
Posts: 22
University: Inner Mongolian Univ
Post Phonon-assisted absorption calculation
Dear all,
I have several questions about the phonon-assisted absorption calculations in EPW.
1). In order to reach converged results, one should take a supercell to calculate the dielectric function. If the primitcell
is big itself, how to take the supercell? I mean it would include huge atoms in this case.
2). For the force constants, the paper 'PHYSICAL REVIEW B 94, 075125 (2016)' claims that using just primitive cell. But when to do so, the number of atoms used here is different from the above step. How to understand this 2 step?


Thanks!

SD


Tue Feb 19, 2019 2:27 pm
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