[Pw_forum] input structure for ibrav=9
mtorabi at uwo.ca
Mon Nov 28 15:19:33 CET 2011
I did exactly the same thing, but I expect to see all the angles to be 90,
while Xcrysden does not exhibit this.
How come V1 and V2 are not orthogonal?
And do I have to express the fractional atomic position in terms of A,B,C
or V1, V2 and V3?
On Mon, Nov 28, 2011 at 3:38 AM, Paolo Giannozzi <giannozz at democritos.it>wrote:
> On Nov 28, 2011, at 6:12 , Amin Torabi wrote:
> > I have some problem in introducing a base-centered orthorhombic
> > structure (ibrav=9) to QE.
> > I have entered the cell parameters in A, B, C, cosAB, cosBC, cosAC
> you need only A, B, C (in Angstrom); cosAB, cosBC, cosAB are ignored.
> Or: celldm(1)=a (in Bohr), celldm(2)=b/a, celldm(3)=c/a (celldm(4:6)
> This is what you will get for the three unit translations v1, v2, v3
> 9 Orthorhombic base-centered(bco) celldm(2)
> v1 = (a/2, b/2,0), v2 = (-a/2,b/2,0), v3 =
> In the development version of QE, also ibrav=-9 is present:
> -9 as 9, alternate description
> v1 = (a/2,-b/2,0), v2 = (a/2,-b/2,0), v3 =
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
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