band structure
Posted: Tue Sep 28, 2010 3:11 am
hi all,
could someone comment on how reliable is a band structure obtained from a single point calculation (NSW=0) with a different potential. That is, I have ran my calculations for semiconductors with GGA-PW91. I would like to have band structure plot for the same structure with, let's say, with a PBE functional. Can I just do a single point calculation on the PW91 structure using the PBE functional?
Why/why not?
Thanks.
could someone comment on how reliable is a band structure obtained from a single point calculation (NSW=0) with a different potential. That is, I have ran my calculations for semiconductors with GGA-PW91. I would like to have band structure plot for the same structure with, let's say, with a PBE functional. Can I just do a single point calculation on the PW91 structure using the PBE functional?
Why/why not?
Thanks.