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how to fix Unit cell angle
Date: 2015/03/31 18:08
Name: Jai Prakash   <>

Dear All,

I am trying to simulate a unit cell of magnetic materials. The unit cell of this materials
has alpha=90, beta=90 and gamma=120. There is no example in the manual, how
to prepare input of this materials. Because in input we only set the values of a,b,c and
not of angle. When I optimize my unit cell the results give me alpha=beta=gamma=90.
How to overcome this problem. I want to simulate magnetic properties of this materials.
What should be my strategy to get reasonable results.

with regards
Jai Prakash
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Re: how to fix Unit cell angle ( No.1 )
Date: 2015/03/31 21:11
Name: Aaron Thong  <>

Hi Jai,

I believe the unit cell parameters is input in the Atoms.UnitVectors field.

10.0 0.0 0.0
0.0 10.0 0.0
0.0 0.0 10.0

The angles can be controlled simply by changing the vectors. The hexagonal unit cell that you want can be input as such, of course by multiplying by the appropriate lattice constants

1 0.0 0.0
-1/2 sqrt(3)/2 0.0
0.0 0.0 1


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