When I have taken the cif file of "Sodium Vanadium Phosphate" for Na3 V2 ( P O4 )3, and when I read the poscar file in vesta or Medea VASP, it shows Na 24 atoms instead of Na 18 atoms [that is Na4V2(PO4)3]. Also the partial occupancies of Na atom is 0.805 and 0.731 which vasp cannot handle. Do we need to make a supercell or can we directly change the occupancy to 1 for Na atoms in the poscar file.
I have also attached the POSCAR file for Na3 V2 ( P O4 )3
I usually construct several supercell with the right number of atoms and balanced distribution of the atoms with fractional occupancy and do the structure optimization. Those ones with the lowest energies are used for further study.
In VASP, partial occupancies of atoms can be treated using the following steps:
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