[Wien] K point changed with Spin-orbital coupling.

[yanming Ma]

Dear Peter
 
Thanks very much for your reply.
 
Best Regards
 
Yanming Ma

Peter Blaha <pblaha at zeus.theochem.tuwien.ac.at> wrote:
> I find another problem is that the DOS for intersitial part is larger than the total DOS in the case which I include Spin-Orbit coupling without spin-ploarized.

This is known (and I hope stated somewhere in UG). The interstital DOS in SO
calculations is NOT the interstital DOS.

> I have a case with Spin-orbital coupling, but is not spin-polarized calculation.
> The space group is C2/m. I use 6 k points in my calculation.
> But after SCF, I check the output files. The K points shown in the case.output1 and in the case.outputso are different. For example, k point 1 is 0.125 0.5 0.125 in case.output1, but in outputso it is 0.25 0.5 0.00. Is this reasonable? or something wrong.

That's probably ok. For CXZ centered lattices the internal "x" direction
corresponds to carthesian (x/2,0,x/2).

P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
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Yanming Ma Ph.D
Steacie Institute for Molecular Sciences,
National Research Councils of Canada,
Ottawa, Ontario
K1A 0R6
Canada

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