The ABINIT Users Mailing List ( CLOSED )

[Matthieu Verstraete <mjv500@york.ac.uk>]

You need to converge wrt number of empty bands (a lot of them)! The value 
goes away from experiment because the LDA underestimates the gap, and 
overestimates the dielectric constants. This is normal, but no playing 
around with underconvergence to fit experiment!

Matthieu

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Dr. Matthieu Verstraete                 mailto:mjv500@york.ac.uk
Dept. of Physics, University of York,     tel: +44 1904 43 22 08
Heslington, YO10 5DD York, United Kingdom fax: +44 1904 43 22 14