[Pw_forum] Slab config. Input file reg

[Muthu V]

Dear Users
I'm trying to make slab in vesta for TiO2 ( Rutile and anatase). for
instance to make (011) slab, just opened P1 structure  of rutile in vesta
and used the following matrix (0 -1 1;1 0 0;0 1 1) . this creates
interested slab, but the problem is as lattice parameters a  and c are
different one the crystallography angle of slab is not 90(remaining two
angles are 90, since a=b). but my target to prepare all to be 90* angles,
to simplify further calculations

I have attached the prepared rutile-011 slab( 1x1) vesta file with this
mail. I look forward to your kind suggestions and comments on to make 90*
for all angles.

Note: after creating slab i tried to rotate the unit cell but it losses the
symmetry hence it fails to attain 90*. since the beta is 114*. to make it
to 90 i can rotate it by (114-90) =24 about b axis, which( 24*) do not
includes required no of atoms to maintain the symmetry.

Thank you


*--------------------------------------*

*Muthu V*

*Sri Paramakalyani College*

*Alwarkurichi*

*India--------------------------------------*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160331/0791ade4/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: rut-011.vesta
Type: application/octet-stream
Size: 5951 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160331/0791ade4/attachment.obj>