Hello,
Il giorno 25/feb/2011, alle ore 17.58, pari shok ha scritto:
> Hello,
> I was wondering how I could possibly get the STM (or other post processing
> calculations) on the surface of a hexagonal structure.
> If I define the vectors as:
> e1(1):1 e1(2):0 and e1(3):0
> e2(1):0 e2(2):1 and e2(3):0
> and the origin as:
> x0(1):0 x0(2):0 x0(3):the slab length (say 20 Angstroms),
> will it cover the entire surface of the hexagonal structure?
I don't think so. The documentation says:
!!! x0, e1, e2 are in alat units !!!
which usually means that these vectors are in a cartesian frame of reference
and in units of celldm(1).
Moreover, it also says
Variables: e1(i), e2(i), i=1,3
Type: REAL
Description: 3D vectors which determine the plotting plane
(must be orthogonal)
while the vectors which define the basal plane of the hexagonal lattice are
obviously not orthogonal.
If you need to visualize the charge in planes which are normal to one of the
crystal axes you can use iflag=3 and output_format=5.
Then open the file with xcrysden, visualize the grid data (menu on the top
right) and select the plane you want. Finally you can make nice eps, jpeg, png,
... figures.
> I appreciate your help.
You're welcome. However we appreciate that you sign with your affiliation too.
Thanks!
HTH
GS
> P Shok
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? Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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