[Wannier] Fail to generate Hamiltonian matrix in example01
jonathan.yates at materials.ox.ac.uk
Sun Aug 1 20:32:27 CEST 2010
Example01 is unusual in that there is no *.eig file to contain the eigenvalues.
This means that wannier90 does not know anything about the Hamiltonian in the Bloch basis - so it can't transform the Hamiltonian to the wannier basis. So for example if you tried to plot an interpolated band structure wannier90 would refuse to do it, and tell you the eig file was required. It seems that for hr_plot we forgot to include this check, so what you see as *** is just uninitialised data (junk).
In general you will always have an eig file (eg if you used pwscf, abinit, wien2k or one of the other codes with a wannier90 interface). Indeed all of the other examples will have an eig file (or will cause one to be generated), so you should get a good hr.dat file from the other examples.
Thanks for the pointing this out (fix is minor, and will be done in the next release)
On 1 Aug 2010, at 17:43, Jian-Xin Zhu wrote:
> Dear All,
> I just got into the examples/example01 in wannier90-1.2.
> The code runs fine. If I simply add a few lines at the end
> of gaas.win
> wannier_plot = true
> wannier_plot_list = 1
> hr_plot = true
> #restart = wannierise
> and re-do
> wannier90.x gaas
> a file gaas_hr.dat is created.
> However, after I open it, I see something strange --- there are many
> "*" in the rightmost column.
> Some portion of the content in file gaas_hr.dat file is shown below.
> written on 1Aug2010 at 09:37:46
> 6 2 2 6 2 6 2 2 2 1 2 2 2
> 6 2
> 6 2 2 6
> -1 -1 1 1 1************************
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