[Pw_forum] wannier function
wumindt2 at zju.edu.cn
Fri Dec 10 00:16:59 CET 2010
I tested the example of wannier90.x and have a problem here.
For the Si calculation (example11), we need to include the 4 highest valence bands and the 4 lowest conduction bands
to make a sp3 projection on Si atoms.
However, in the case of Silane (example07), we only need all the 4 bands to make a sp3 projection on Si atom.
Why we need different number of bands to form sp3 projection for these two material?
Thanks for any idea.
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