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.
band structure
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apple
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band structure
Last edited by apple on Tue Sep 28, 2010 3:11 am, edited 1 time in total.
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support_vasp
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Re: band structure
Hi,
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