[Pw_forum] RE : Re: how to optimize the lattice parameters of monoclinic structure ?

[Paolo Giannozzi]

On Jul 9, 2008, at 19:00 , Fatma Litimein wrote:

> The problem is in my output file.The crystal axes seems to be not  
> similar
> to that in  INPUT_PW file.
> [...]
> ====================== INPUT_PW ======================
>   v1 = (a,0,0), v2= (b*cos(gamma), b*sin(gamma), 0),  v3 = (0, 0, c)
>                 where gamma is the angle between axis a and b
> ============here is my output file=================
> [...]
> celldm(1)= 23.111300 celldm(2)= 0.248500 celldm(3)= 0.474200
> celldm(4)= -0.237000 celldm(5)= 0.000000 celldm(6)= 0.000000
>
> crystal axes: (cart. coord. in units of a_0)
> a(1) = ( 1.000000 0.000000 0.000000 )
> a(2) = ( -0.058895 0.241420 0.000000 )
> a(3) = ( 0.000000 0.000000 0.474200 )

I don't see anything wrong here

P.
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222