[Wien] sqrt(3)*sqrt(3)-R30 reconstruction

[Jorissen Kevin]

Hello Michael,
I'm not very good at this sort of thing, but since there are no other
replies, I'll give it a try.

If I want to make a supercell A which is a little larger than supercell
A1 and a little smaller than supercell A2 (A1 and A2 are integer
multiples of the simple unit cell, and A is not), then I'd plot A2 in
the diamond program (just because I never searched for anything better,
there may be better things), where I can delete atoms visually (i.e.,
click on them and hit the delete key).  I commit atomic genocide, until
from the large A2 exactly A is left.  That helps me to visualize the
cell - I really need those pictures, I can't just do it in my head.

Then in WIEN, using supercell, I create A1, but I add some extra vacuum,
so that the resulting structure actually has the exact size (lattice
parameters) of A.  So if I'm lucky a lot of atoms are already there, and
they have correct fractional coordinates.  From my diamond
structure-plot and with the help of a pocket calculator, I'd figure out
the fractional coordinates for the atoms in the vacuum part of the
created struct-file, and input them by hand.  I'll let nn and sgroup
check the equivalencies, and of course check with my visualization of
the structure to make sure that it's reasonable.

Maybe this is not very practical ; if anyone has better strategies,
don't keep them for yourself, but do Michael and me a favour :-)

Kevin.



-----Oorspronkelijk bericht-----
Van: Michael Gurnett [mailto:michael.gurnett at kau.se] 
Verzonden: dinsdag 9 september 2003 12:02
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] sqrt(3)*sqrt(3)-R30 reconstruction


Hello all

After succesfully creating calculating normal supercells, I've now
reached the point where I need to perform calculation on a
Si(111)-sqrt(3)*sqrt(3)-R30 reconstruction. However, as Wien can at this
moment only handle integers in generating supercells, I wonder how I
should proceed in creating this new reconstruction. Any help would be
really appreciated (even an old struct file would help).

best wishes

Michael

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