[Wien] supercell

[Parker, David S.]

Saba, generally if I am running a system that is not big, such as the Heuslers or supercells thereof, 2000 k points in the full BZ is enough. For bigger systems the number of k-points will be limited by your patience and access to parallel computing resources, but for a basic scf calc I very rarely use more than 2000 k points. I have recently run an mBJ calculation on a structure that is a variant of the half-Heusler. without problems.  There should be no problem running LSDA+so calcs as you ask, when I do these I often incorporate so from the start.  Best, David Parker


On 2/17/12 1:54 PM, "Saba Sabeti" <raskolnikof6028 at yahoo.com> wrote:

Dear all,
Thanks to Mr Fecher for his attention to my previous question, which was solved just after posing the question.
Now, I'm going to ask you all some other questions and I would be so thankful if you help me to solve them:

1. How many k-points are needed for a supercell calculation like AxB1-xCD when x=1/4-3/4, and while I use 5000 k-points for ACD and BCD?
 2. Can I do LSDA+so calculations like ACD(a half-heusler) case,I mean:
initialize+run scf
save case_nrel
initso
run scf+so
3. And a calculation similar to which has come in userguide for Becke-Johnson?
best regards