[Pw_forum] Slab calculation.

[Katawut Chuasiripattana]

Dear all,

Please answer about slab surface calculation with ESPRESSO/pwscf.

How to do the slab calculation by fixing several layers of the bottom of 
the slab and let the rest relax e.g. Si(001) surface with 8 layers with 
H passivated at the bottom and fixed the last bottom Si layer and let 
the rest relax?

Thank you.

Katawut

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Katawut Chuasiripattana

2nd Floor School of Physics
Exeter University
Stocker road
Exeter, EX4 4QL
UK

http://newton.ex.ac.uk/research/qsystems/people/katawut/

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