[Pw_forum] input structure for ibrav=9
germaneau at gucas.ac.cn
Mon Nov 28 19:28:20 CET 2011
it seems to ma that when you set ibrav you have to set celldm variables
In you case, try to not use A,B,C, ... but rather to set celldm(1) to
the value of A (in Bohr!!), celldm(2) and celldm(3) to b/a and c/a
Hope it helps,
On 11/28/2011 12:12 AM, Amin Torabi wrote:
> Dear QE users,
> 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,
> and atomic positions in fractional coordinate (crystal) in my input
> file; however, Xcrysden does not show me what I expected to see. for
> example, not all the angles are 90 degrees.
> Lets say I have a crystal with space group Cmcm (#63) and a=2.406,
> b=4.615, c=2.749 (A), and one atom at (0, 0.0703, 0.25)
> Now, what do you put for A,B,C and the atomic positions?
> Thanks for your time!
> P.S: The numbers are taken from the table 2 of the supplemental
> material of: Phys. Rev. B 84, 104118 (2011)
> Amin Torabi
> Ph.D. Student
> Chemistry Department
> The University /of/ Western Ontario
> London, On Canada, N6A 5B7
> Phone: 519-661-2111 Ext: 87871
> Pw_forum mailing list
> Pw_forum at pwscf.org
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