[Wannier] [SPAM] about wannier fitting

[zhouchao]

Dear Wannier90 developers,

I am writing to inquire about the fitting of the Wannier Hamiltonian for my system. I have carefully compared the energy window using a script and found that the spread of Mn is not very large, but that of B is significantly larger. I am wondering if this is due to sp2 hybridization or a selection issue with the energy window. However, I am unable to determine the specific problem.

My system consists of 4 Mn and 8 B atoms, with each considering 4*5 + 8 * 3 = 44 orbitals. I have provided the input and output files, as well as the comparison results with DFT.

I kindly request your advice on this matter, and any suggestions you can provide would be greatly appreciated.

Thank you for your time, and I look forward to your response.

Best regards,

zhouchao
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20230417/b6ced66b/attachment-0001.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: wannier90.up.win
Type: application/octet-stream
Size: 85266 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20230417/b6ced66b/attachment-0003.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: wannier90.up.wout
Type: application/octet-stream
Size: 244370 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20230417/b6ced66b/attachment-0004.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: band.png
Type: application/octet-stream
Size: 154953 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20230417/b6ced66b/attachment-0005.obj>