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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