[Wien] Re : Supercell problem of Al2O3

[swati chaudhury]

    Hi Bogdan and all Wien users,
I have identified the problem.I used w2web to create the supercell. It is not adding the vacuum slab in y and z directions. So the supercell does not show it. But now I tried with shell script. Supercell is created correctly with slab in z direction.
I tried with Wien_07  as well as Wien_05 version but in both w2web does not give the correct super structure.
Is this a bug?
Thank you for all the help.
Regards,
Swati



"B. Yanchitsky" <yan at im.imag.kiev.ua> wrote:   swati chaudhury wrote:
> Most important files like(A.struct,A.outputsgroup -unitcell data) and (2 
> 2 1) supercell with vacuum slab 4 bohr 
> (A_super.struct,A_super.outputsgroup)have been attached with this letter.

I could not find an added vacuum slab in 2x2x1 supercell.
The lattice parameters of 2x2x1 supercell are

18.000026 18.000026 24.572497

and the lattice parameters of 1x1x1 unit cell are
9.000013 9.000013 24.572497

with vacuum slab of 4 bohr along z there should be
18.000026 18.000026 28.572497

Without this vacuum slab sgroup just compresses 2x2x1 cell into smallest
rhombohedral with 10 atoms.

With 4 bohr vacuum, space group is 147, and unit cell has 30 atoms
(files are in attachment).
A1_super.struct_sgroup_new is output struct file from sgroup.

Regards,

Bogdan



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