Dear Researchers,
After relaxing a unit cell structure in SIESTA, we get final structure in the .xtl, .XV, .xyz and in .XSF formats. Could any one guide me, how to build a supercell from these structure files (I mean which structure file should be used and how) in a SIESTA input file format? And how to set bandlines for this supercell?
Thanks
xyz file is the output, to build super cell you need to add this flag to your fdf file
%block SuperCell
1 0 0
0 1 0
0 0 1
%endblock SuperCell
then you choose how many times to repeat in each direction by replace 1 by your number.
but before that you need to fix the lattice vector to get perfect crystalline system.
for banlines add this flag
BandLinesScale ReciprocalLatticeVectors
%block BandLines
1 0.000 0.000 -1.0
500 0.000 0.000 1.0
%endblock BandLines
or
%block BandLines
1 0.00 0.00 0.00 gama
50 0.5 0.0 0.00 M
50 0.5 -0.5 0.00 K
50 0.00 0.00 0.00 gama
%endblock BandLines
for grahene.
if you able to use FORTRAN programs i can send you a code to prepare your fdf for unlimited xyz file.
Best wishes,
Alaa,
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