[Wannier] Initial choice for projection

[seunghwan lee]

Dear Young-Su,

Thank you for your kind reply. It looks like you are suggesting something
similar to what Nick said earlier. I'll try to fix this problem and let you
know the results.

> 50 random pz orbitals seems to be too far from the usual
> chemical bonding
> picture of a CNT, where you would have
> 20 pz orbitals and 30 sp2 bonding orbitals.
> Please check whether the elements of H matrix in WF basis
> are all real.
> I vaguely remember that starting from not-so-good initial
> guess gave
> imaginary H element. 
> 

I thought "random" means pz orbital on each carbon and s orbitals on random 
places (according to the user manual). But, still, it can't be a good
choice as you said. Where should I look to get H-matrix?

In nanotube case, I have at least an example to compare. But, if I have a
system that has never been investigated, how do I know that the results of
W90 calculation are correct if the results depend so much on the initial choice of projection?

Regards,

Seunghwan Lee


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