[QE-users] Reg. surface absorption energy

[Akhil g.nair]

Dear all,
I need to calculate the adsorption energy of Cl- ion on the ferrite (bcc) phase on the (100) plane. My supercell of ferrite (2x2x2) consists of 16 Fe atoms.
My question is:1. How to attach this Cl- ion on the surface?2. Should the lattice parameter of ferrite be changed to accommodate Cl- ion on the surface?3. OR the lattice parameter should be as that of ferrite?4. Should such a kind of calculation be "relax" OR "vc-relax"?

Please help me in this regard.
Thanking you,
Best regards
Akhil NairResearch scholar,HBNI, India
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