[Wannier] questions on VASPtowannier --2

[Jonathan Yates]

On 27 Jun 2013, at 07:04, YANNING ZHANG <yanningz at uci.edu> wrote:

[snip - plot of 8 sp3-like MLWF in Si]

> It looks like one orbital in 8 different directions. If I wanna get a sp3 orbitals for Si, like the one in the lower panel (Fig. 2 in your review article), should I sum up all valance bands or do sth. else?

The MLWF in figure-2 (like a sigma bond) is computed from the valence bands of silicon. Given you already have a full set of bands for Si, you could simply set num_wann=4 and put the outer window such that it covers only the valence bands (using dis_win_max)

> internal error in GENERATE_KPOINTS_TRANS: G vector not found    17    0    0   -6    0    0    6    1 mkpoints_change.F
> 
> Could you give me some hints on the errors, and how to solve it?

 That's a vasp error, and not having worked with that code it is hard to comment. Sounds like it might be to do with precision of k-points / lattice vectors? (given it is an hexagonal system)


Jonathan




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