[Wannier] Issue with convergence

[Carlo Motta]

Dear Wannier90 users,

I write to ask for some help.
I am trying to wannierize the valence band of a perovskite material, I tried with many initial centers but it seems that I am not able to converge the calculation.
I reach a value of Delta~1E-14 but then it increases and does not converge. I think that in order to have a good result I should reach something on the order of E-20.

However, even if I stop the calculation once the E-14 Delta has been reached (by tuning num_iter), the XSF file contains all NaN, which is worrying me.

Could anyone give me a hint?

Thank you in advance,


--
              
Carlo Motta

PostDoc Researcher
School of Physics and CRANN,         
Trinity College Dublin,                         
Dublin 2, IRELAND
http://sites.google.com/site/carlomottaphd
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