06.03.2017 01:14, Md. Fhokrul Islam wrote:
I am trying to do anisotropy calculation of some magnetic impurities in
bulk Sb2Se3 topological
insulator using force theorem. It works fine if I chose magnetization
axis in the xy-plane (1 1 0 in
case.inso file) but it crashes when magnetization is along z-axis (0 0 1
in case inso). I tried with
two different types of impurity (Mn and Cr) but in both cases I get the
same error message:
** LAPWSO crashed!
You have done the initso for _both_ directions, haven't you?
That is, two initso's?
If so - try to obtain and give us more information, now it's not clear.
By the way, in this case I'd prefer to take one and the same structure
file for oth calculations with the largest possible set of mutual
symmetries.
Best wishes
Lyudmila Dobysheva
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