[QE-users] Phonons and ESM

[Tom Demeyere]

Dear QE users & developers,

In which case one should use the assume_isolated = ‘2D’ for phonons? I get this kind of electrostatic potential profile for my centred Pt(111) slab + adsorbates, the vibrational frequencies are quite different as well.

Could someone give me some details about what is going on? (Are the small oscillations normal? Why are the frequencies quite different with assume_isolated = ‘2D’ even for the bare slab?)

[cid:3C7E7AC9-7346-4511-BB81-7C6AE61BFC01]


-----------------------------------------
Tom Demeyere MSc
PhD student
Skylaris Research Group
School of Chemistry, University of Southampton

On 21 Sep 2022, at 14:00, Tom Demeyere <T.Demeyere at soton.ac.uk<mailto:T.Demeyere at soton.ac.uk>> wrote:

Dear users,

Looking at the code it seems that the “assume_isolated = 2D” is working with ph.x.

Is ESM (bc1) compatible with ph.x or is the Coulomb truncation preferable for slab calculations?

Best regards,
-----------------------------------------
Tom Demeyere MSc
PhD student
Skylaris Research Group
School of Chemistry, University of Southampton


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