Younas,It is very simple
2 atoms cell is the primitive cell of bulk ZnS.8 atoms cell is the conventional
cell of bulk ZnS.18 atoms will be the molecular/cluster (Zn14S4) structure of
ZnS. xyz formate is for molecular, and you can also see the boundary conditions
in all these structures.
I will expect the same results from 2 and 8 atoms bulk ZnS, but will expect
different results from Zn14S4 due to charge neutrality of ZnS.
Gul
Dr. Gul Rahman
Assistant Professor,
Department of Physics,
Quaid-i-Azam University,
Islamabad, Pakistanhttp://www.qau.edu.pk/profile.php?id=818020
On Tuesday, 20 October 2015, 22:45, Younas Khan
<[email protected]> wrote:
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
