Top Page > Browsing

how to fix Unit cell angle Date: 2015/03/31 18:08 Name: Jai Prakash   <jaiprakash.mrce@mrei.ac.in> 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

Page: [1]

Re: how to fix Unit cell angle ( No.1 ) Date: 2015/03/31 21:11 Name: Aaron Thong  <a.thong13@ic.ac.uk> Hi Jai, I believe the unit cell parameters is input in the Atoms.UnitVectors field. <Atoms.UnitVectors 10.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 10.0 Atoms.UnitVectors> 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 <Atoms.UnitVectors 1 0.0 0.0 -1/2 sqrt(3)/2 0.0 0.0 0.0 1 Atoms.UnitVectors> Regards, Aaron

Page: [1]