[Wien] re : Supercells - what is the right procedure to create an acceptable one?]

[George Amolo]

Hi,

I would like to thank Laurence Marks and Torsten Andersen for their kind
suggestions. However, part of the query still remains unanswered. I am
pressing on so that the more experienced users could share their ideas
with beginners like me. How do I tell that my supercell is structurally
correct? This is because the initialization process puts forth many
suggestions which one is not sure whether to accept or reject. I expected
Torsten to also indicate to me, like he did to Yaron and Angelica, that I
need to start the construction of the supercell from a P-struct rather
than providing the spacegroup. Is it just a matter of trying until Wien2k
accepts your proposed structure? As a learner I think I am looking for
some consistency in the method so that should I find it necessary to deal
with another supercell containing other atoms I have a basis to fall back
to. Cheers.

george