COMPUTATIONAL MATERIAL SCIENCE LABORATORY

A.V.S.KAMESHWARI
18MSP0059

OBJECTIVE:

 To check the convergence of the total energy with respect to plane waves cutoff (ecutwc) for
bulk Si Crystal.

 To check the convergence of the total energy with respect to BZ sampling (k-points) for bulk
Si Crystal.

THEORY:

The ecutwfc also known as kinetic energy cut-off determines the size of the Plane-Wave which is
used to expand wave functions. An energy cut-off is used to fix the number of planewaves in the
basis set, rather than a straightforward option of choosing the number of planewaves as the former
method ensures the reproduction of the optimal number of nodes when the cell size changes, such
as during a total-cell relaxation.The property of the pseudo potentials is the convergence with
respect to cut off which is used here. Convergence of absolute energy is typically slower than
convergence on interesting physical properties. Absolute values of total energy do not have any
physical meaning only energy differences do, sufficient dense grid k points are needed in order to
account for periodicity. The cutoff energy is a variational parameter and as it is increased the
energy will converge asymptotically on the ground state from above.

OBSERVATION:
Different total energy for different ecutwfc at constant K= 4 4 4 0 0 0.
TABLE: Different total energy for different values of ecutwfc

ECUTWFC TOTAL ENERGY

10 -76.81286799
12 -76.81002
14 -76.80974692
16 -76.80374212
18 -76.78296962
20 -76.77553062
22 -76.76903648
 24 -76.76744922
26 -76.76724883
28 -76.76717984
30 -76.76725824
32 -76.76725125
34 -76.7673009
36 -76.76729989
38 -76.76732448
40 -76.76733809

 ecutwfc is 23.0 from the graph.

 Fixing ecutwfc and changing K point from 2 2 2 0 0 0 to 8 8 8 0 0 0 calculated value of
total energy is as follows.

K POINT TOTAL ENERGY

222000 -76.70658264
 333000 -76.76128097
444000 -76.76861400
555000 -76.76983872
666000 -76.77007169
777000 -76.77011813
888 000 -76.77012995

RESULTS AND DISCUSSION:

The ecutwfc value is 23 and its energy value is -76.76820034 RY from the above graph and
calculation. The energy converges asymptotically on the ground state from above i.e. it attains its
peak value and from there on increasing its ecutwfc its total energy became constant. This is called
cut-off value. After fixing the value of ecutwfc constant at 23 varying k- points starting from (2 2 2
0 0 0) till (8 8 8 0 0 0) then the respective Total energy values corresponding to each of the Brillion
zone sampling input values. It was observed that the value of energy decreases gradually. The E
value shows a maximum peak at k= (2 2 2 0 0 0). The value remains a constant for input value k=
(6 6 6 0 0 0) and it remained the same for further.