ABINIT Discussion Forums

Dear all,

I have a trouble with the shiftk parameter.

My crystal is hexagonal structure but the primitive cell is trigonal.

Now i am using

nshiftk 1
shiftk 0 0 0.5

But its not correct, who can help me fix this

Thanks,
Fan

Dear Fan,

What is your acell and rprim or angdeg?
Did you try a shift of 0.5 0.5 0.5?

Best,
Eric