Shiftk for trigonal  [SOLVED]

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lvmui
Posts: 5
Joined: Wed Apr 16, 2014 10:59 am

Shiftk for trigonal

Post by lvmui » Wed Jul 16, 2014 5:11 am

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
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ebousquet
Posts: 469
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: Shiftk for trigonal  [SOLVED]

Post by ebousquet » Tue Jul 22, 2014 11:17 am

Dear Fan,

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

Best,
Eric
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