[Pw_forum] About Surface energy convergence

[Bipul Rakshit]

Dear PWscf Users,
In surface studies,for the slab calculations, the number of slabs is chosen
with the convergence of Surface energies. So what is the typical
convergence value I have to choose. I find some papers where the authors
choose upto 5 milli-J/m^2 (PRB 86, 075460 (2012). They  take the case of
Fe(001)/Au(001). These are basically the cubic structure.

What about the bit more complex structure like Zn(0001)/Au(111), where the
lattice mismatch is considerable and the structures also. Is the ~5
milli-J/m^2 accuracy essential, or we can set some upper limit of this
convergence value.

-- 
Dr. Bipul Rakshit
Research Associate,
Institute of Physics (IOP),
Bhubaneswar- 751 005
Orissa
India
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