Dear all siesta Users,
sorry fof trivial question...
i want to convert fractional coordinates to Bohr coordinates in fcc
primitive unit cell.
Lattice constant (conventional cell) =10.104 ang.
Siesta does following conversion ...
siesta: Atomic coordinates (Bohr) and species
siesta: 0.00000 0.00000 0.00000
siesta: 7.16018 11.93363 9.54690
siesta: 11.93363 9.54690 7.16018
siesta: 9.54690 7.16018 11.93363
outcoor: Atomic coordinates (fractional):
0.00000000 0.00000000 0.00000000
0.50000000 0.75000000 0.25000000
0.75000000 0.25000000 0.50000000
0.25000000 0.50000000 0.75000000
But i got ..
0.0 0.0 0.0
6.752 10.1285 3.3762
so on...
why this difference....can anyone assist me?
with regards,
Sonu
