Hi all. My question is not siesta-specific, however its a good forum to discuss it. After designing a structure in a specific software (say materials studio) we can save it in various formats such as Pdb, .vasp or .xyz, however all these formats show different number of atoms for the same structure. For example, when we save a ZnS unit cell (zinc blend) structure in pdb it gives us co-ordinates of two atoms i.e Zn and S, in case of xyz I have 18 atoms (4 S and 14 Zn) and in case of .vasp I get 8 atoms (4 S and 4 Z). My question is: are these formats equally valid and will lead to same results??? What is the difference between them, if any.
Thanks
