[Pw_forum] input structure for ibrav=9

Amin Torabi mtorabi at uwo.ca
Mon Nov 28 06:12:31 CET 2011

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
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