Well, your unit cell is now 4 times larger,so you need to specify 8 atoms per cell...If this is really what you want...Whatever is the meaning of your "change the crystal direction to <100> "...(do you want to expand the supercell along [100] for tracing the phonon dispersion?A doubled supercell [ 1 0 0 ] [ 0 1/2 -1/2 ] [ 0 1/2 1/2] with 4 Si atoms should work fine)Best regardsAndrei Postnikov ----- Alaa Akkoush (Student) <aha...@mail.aub.edu> a écrit : >> I have build the Silicon which has diamond structure and calculate it's >> dispersion relation. > I set the lattice vectors those of fcc and place two silicon atoms one at 0 > and other at (0.25,0.25,0.25) > as follows:
> %block LatticeVectors > 0.0 0.5 0.5 > 0.5 0.0 0.5 > 0.5 0.5 0.0 > %endblock LatticeVectors > %block AtomicCoordinatesAndAtomicSpecies > 0.00 0.00 0.00 1 28.0855 > 0.25 0.25 0.25 1 28.0855 > %endblock AtomicCoordinatesAndAtomicSpecies > I want to CHANGE THE CRYSTAL DIRECTION TO <1 0 0>, so i changed the lattice > vector to > %block LatticeVectors > 1.0 0.0 0.0 > 0.0 1.0 0.0 > 0.0 0.0 1.0 > %endblock LatticeVectors > But the system is unstable!!!> Any help?
