[Wannier] Muffin-Tin part of Mmn

[fatemeh.mirjani]

Dear Wannier90 users & developers;

About some days ago I sent an email to the mailing-list and asked about my problems in the interface code between WIEN2k & Wannier90.
the way that was suggested to me by Prof.Posternak was checking Mmn matrix when we let b=0.
Now I've found the bugs of my code . So Mmn (when b=0)  is equal to 1 for diagonal components and is equal to 0 for off-digonal (test in Silicon).
 when I put b/=0 (non-zero) the Interstitial part of Mmn is real but Muffin-Tin part is complex and with regard to the inversion symmetry of Silicon I think this result is not correct. The MT part of Mmn should be real too.
Also another point which shows the correctness of Mmn is that "the sum of centers of 4 WFs of silicon should be the same as the sum of  4 bond centers." I've put the centers on the Silicons atoms so sum of centers should be (0 0 0) in silicon.wout but this is for example (-0.811438,-1.254249,-0.817672) in silicon.wout .

I don't know why my code works correctly when b=0 and the result is not true when b/=0 ?

Plesae let me know if there is someone who has any suggestion.

I'm anxiously looking forward your reply and guidelines.

Best,
Fatemeh

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|Fatemeh Mirjani                              | Email: f_mirjani at ph.iut.ac.ir  |
|Computational Condensed Matter Research Lab. | Tel/Fax Office: +98311-3913746 |
|ICTP Affiliated Center in Isfahan,           | Tel Lab.: +98311-3913731       |
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