[Wannier] Wannierization issue of MgB2

[Gyanu Kafle]

Dear Wannier90 Experts,

I am running a Wannierization of MgB2 using Wannier90 code and having some
issues.

I am trying to Wannierize 5 bands excluding the first 4 bands. I used
different MP k-meshes like 4x4x4, 6x6x4, 6x6x5, and 6x6x6, but could not
get a good fitting with DFT bands (attached pdf). Also, on the other hand,
the Wannier spreads look a little bit high, and the symmetry of the Wannier
functions is not preserved except for the 4x4x4 mesh (attached pdf).

Also, I found the Wannier90 code is compiler sensitive. For example, when I
run the same calculation with a different compilation of the code (same
version with different compilers), I got more than 1 Ang^2 difference in
the Wannier spreads.

I would appreciate it if the experts help me to understand this issue and
get good Wannier spreads and band fitting with DFT.

I am attaching scf.in, nscf.in, pw2wan.in, MgB2.win, the pseudopotentials,
and the pdf with Wannier spreads and band fitting with DFT along with this
email.

Thank you!


Best

Gyanu Kafle

Binghamton University, NY, USA
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20211217/64cc0976/attachment-0001.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: scf.in
Type: application/octet-stream
Size: 1153 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20211217/64cc0976/attachment-0006.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: nscf.in
Type: application/octet-stream
Size: 4458 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20211217/64cc0976/attachment-0007.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: pw2wan.in
Type: application/octet-stream
Size: 101 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20211217/64cc0976/attachment-0008.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: MgB2.win
Type: application/octet-stream
Size: 4714 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20211217/64cc0976/attachment-0009.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: B_dojo_PBE_FR_string.upf
Type: application/octet-stream
Size: 251822 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20211217/64cc0976/attachment-0010.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Mg_dojo_PBE_FR_string.upf
Type: application/octet-stream
Size: 252201 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20211217/64cc0976/attachment-0011.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: MgB2_Wannier_test.pdf
Type: application/pdf
Size: 581293 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20211217/64cc0976/attachment-0001.pdf>