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University of Puerto Rico, PR-00931, USA.

Rajasekarakumar Vadapoo
Course given by: Prof. Julian Velev
HW:#2
Electronic structure theory.

Calculate the electronic structure of a single O atom


AIM:

Calculate the energy and magnetization of oxygen atom using VASP in the following different
ways:
• Non-magnetic calculation
• Magnetic calculation
• Magnetic calculation without symmetry

INPUT files:

The 4 necessesary input files INCAR, KPOINTS, POSCAR,POTCAR along with the .pbs file
to run VASP have been made.
The POTCAR file has the pseudo potential file of the oxygen atom. In our calcualtion we have
used PAW-PBE pseudopotential. The automatic generated mesh of Gamma centered 2x2x2 kpts have
been used, since there was a minimum of 4 kpts required for this calculation. The interaction of the
atoms were calculated using the variation of unit cell size as shown in fig.1 and the unit cell of lattice
parameter of 9 A0 have been selected for the calulations by setting the interaction between the oxygen
atom to minimum in this way. The POSCAR made with oxygen atom at the middle of the cell with
cubic lattice with a = 9A0 . The INCAR file has ISMEAR -5 for all the 4 calculations made. For
magnetic calculation the flag ISPIN 2 used. For the magnetic without symmetry with the above two
flags isym 0 was also used. The fourth calculation have been done to understand the utility of isym flag
by changing the atomic position of the oxygen from 0.5 0.5 0.5 to 0.25 0.25 0.25 in the unit cell with
isym default (on).

RESULTS:

-1
Energy (eV)

-2

-3

-4

-5

1 2 3 4 5 6 7 8 9 10 11
0
unit cell size (A )

Fig. 1. The interaction energy of O-O with respect to the unit cell size.
Non magnetic Magnetic with Magnetic without Magnetic without
symmetry symmetry( tag ISYM 0) symmetry(change atom
position in POSCAR)
Energy (eV) -0.005462 -1.517320 -1.889604 -1.517319
Magnetic --- 2.0001 1.9990 2.0001
moment in
Bohr
Magnetron (μB)

Table.1. Energy and magnetic moments of oxygen atom at non magnetic, magnetic with
symmetry, magnetic without symmetry and magnetic with shift of atom in the unit cell.

DISCUSSION:

The results shows that the magnetic without symmetry is the most stable one and the magnetic
with symmetry is more stable than the non magnetic. The other one which we used the non center atom
in the unit cell with the tag ISYM on, which is default in VASP gives almost similar energy as magnetic
with symmetry but little less in the -5 th order.
The magnetic moment is larger for magnetic with symmetry (2.001) than magnetic without
symmetry (1.999). In the case of change in position of atom from the center in the unit cell has the
same magnetic moment as magnetic with symmetry, which has almost same energies leads to the
conclusion that the change in position of oxygen atom within the unit cell didn't break the symmetry in
our case. It might be due to shift in the position of a single atom in the unit cell would construct the
symmetry when we make infinite crystal.

CONCLUSION:

In case of oxygen atom the magnetic without symmetry is the stable one than the other cases
taken in our calculations.