Dear all
I am studying the properties of a compound semiconductor using super cell
calculations. I have generated super cells by expanding the lattice constant
2times, 3 times and 4 times in all the directions. My calculations gives
correct results for 2 times and 4 times extended super cells but not for 3
times extended onel. I have made sure that the generated atomic co-ordinates
are correct. I have tried fixing all the required parameters like, k points,
ecutwfc and nbnd. But still its not working. after doing the scf calculations I
do the DOS with occupations=tetrahedra. But the DOS plot for the second case is
found to be much different from expected while for all other cases the results
match. What can be the probable mistake i am doing? Please suggest.
Padmaja Patnaik
Research Scholar
Dept of Physics
IIT Bombay
Mumbai, India
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