[Wannier] the MLWFs of graphene
xijy09 at mails.tsinghua.edu.cn
Fri Jun 29 07:22:02 CEST 2012
I've just started to use the wannier90 code to calculate the electronic structure of graphene for practice.But I have some problems in MLWFs:
The number of bands (8) is equal to the number of wannier functions in my test.The initial guess of MLWFs is sp2 hybrids and pz orbitals on each carbon atom. However, I found the final wannier functions' spreads are all very large, about 30 ang, after 500 iteration. I also tried to use"projection='random'", but some MLWFs were still very large. I don't know why. Can you help me? Thank you!
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