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S.No: 401-03-9023
Electronic Structure Theory HW# : 3
Oxygen Molecule- Using VASP
AIM:
To calculate the equilibrium distance between the oxygen atoms in the oxygen molecule
by the following ways:
INTRODUCATION:
In this calculation we use oxygen molecule to find out the magnetic moment and
minimum energy in different environments. We used VASP-code for this calculation.
1) To find out the interatomic distance manually, we used three different parameters:
a. symmetry on with spin off
b. Symmetry off with spin off
c. Symmetry off with spin on
2) To use the atomic structure relaxation, we have used six different parameters:
a. Both atoms have 3 degrees of freedom and relaxed with spin on
b. Both atoms have 3 degrees of freedom and relaxed with spin off and then a
static run with spin on
c. Single atom fixed with another has 3 degrees of freedom
d. Single atom fixed with another has 2 degrees of freedom
e. Single atom fixed with another has degree of freedom only in c-direction
f. Single atom fixed with another has degree of freedom only in a-direction
CALCULATIONS:
INPUT files:
1) POSCAR:
O
1.000000
Direct
For atomic structure calculation to have no translation of the centre of mass we have
used the following POSCAR with different atomic directions fixes as the cases comes.
1.000000
Selective dynamics
Cartesian
~
2) KPOINTS:
We have used only one K-pt ( Gamma Pt.), since the unit cell is really big in the real
space which makes the reciprocal state very small. The k-pt file used in the calculation as
follows:
automatic k mesh
0
g
111
0.0 0.0 0.0
3) POTCAR:
POTCAR files would be the same since we have only oxygen for all the calculations.
4) INPUT:
a) For manual change of atomic distance we used the following input file
System = oxygen
ISYM = 0
ISMEAR =0
LPLANE=.FALSE.
NPAR=4 number of nodes to use
LSCALU=.FALSE. do you have SCALAPACK
NSIM=1 nodes grouping for efficiency
• We have used the flag ISYM= 0 for the symmetric off calculations and left to
the default value for the symmetric on calculations. For the spin calculation
addition of the above details we have included another flag ISPIN= 2
b) For Automatic atomic structure calculations we have used the following input file:
System = oxygen
ISMEAR =0
ISYM = 0
LPLANE=.FALSE.
NPAR=4 number of nodes to use
LSCALU=.FALSE. do you have SCALAPACK
NSIM=1 nodes grouping for efficiency
NSW = 400 number of steps for IOM
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
ISPIN= 2
• We have used the default value for ISPIN for the calculations without spin
Type Symmetry on -spin Symmetry off- spin off Symmetry off –spin
on
Off
2
1 Fig.3. shows the magnetization of the
0 symmetry off – spin on case for different atomic
-1
distance. All other cases spin is off, so the
-2
magnetization is zero. Fig.3 shows some anomaly of
-3
-4
magnetization at two different inter atomic distances
0.6 0.8 1.0 1.2 1.4 1.6 1.8 2.0 2.2 and for all other it gave the value of 2 Bohr magnetron.
atomic distance (Ao)
The atomic structure relaxation with fixing the degrees of freedom of atoms is shown in
table.2. Among all the cases of calculations carried out the one which allowed to have 3 degrees
of freedom for both the atoms in the oxygen molecule is the most stable one with the Emin @ -
9.863440 eV and all other cases are less stable but the one with single atom fixed and the other
Properti Both atoms Both atoms Single Single atom Single atom Single atom
es have 3 have 3 degrees atom fixed fixed with fixed and the fixed and the
degrees of of freedom with another has other has other has
freedom relaxed another 2 degrees of freedom of freedom of
with spin without spin has 3 freedom motion only in motion only in
on then static run degres of c-direction a-direction
with spin on freedom
Magneti 2 2 2 2 2 3.9994
zation
CONCLUSION:
We have successfully carried out the ab-initio calculations of oxygen molecule with
VASP-code to find the Energy minimal position mainly by two different ways manually and by
atomic structure relaxation. The results show that for the oxygen molecule the calculations with
spin and without spin gives different energy minimal positions. The one with spin gives the most
stable one. The manually calculated with spin on and symmetry off has the almost same energy
(-9.863 eV) with the one in the atomic structure calculation carried out on the case where both
the atoms have complete degrees of freedom which are the most stable ones. In the case of
magnetic properties all the calculations done by atomic structure calculations have the
magnetization of 2 Bohr magneton except the most unstable one having the value of 3.9994
Bohr magneton.