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

[yanming Ma]

Dear Peter,
 
One day ago, I posted the following message but no reply.
I am anxious about this answer. Would you please give me some suggestion?
 
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. 
 
Thanks in advance.
 
Yanming Ma

yanming Ma <ymma66 at yahoo.com> wrote:
Dear Users,
 
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.
 
Any comments
 
I will highly appreciate your help.
 


Yanming Ma Ph.D
Steacie Institute for Molecular Sciences,
National Research Councils of Canada,
Ottawa, Ontario
K1A 0R6
Canada

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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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