interface with wannier90 + spin-orbit coupling

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interface with wannier90 + spin-orbit coupling

Postby cantele » Wed Apr 29, 2015 10:12 am

Dear all,

I'm experiencing an issue when running vasp 5.3.5, compiled with the interface to wannier90, v1.2, in the presence of spin-orbit coupling.

I start by saying that the same system, with no spin-orbit coupling, properly works (wannier90.amn wannier90.mmn correctly built).

The run with spin-orbit coupling is done by doubling num_wann in wannioer90.win and adding in the same file spinors = .true.
What happens is that the VASP run successfully terminates. However, when running wannier90, the code attempts to read
wannier90.mmn, and exits with the error
Reading overlaps from wannier90.mmn : File generated by VASP: MoS2-1L_SO

Error reading wannier90.mmn: 2 1 9 0 0 0 0
Exiting.......
Neighbour not found


This seems to be a possible bug of the VASP interface, especially since this appears only with SOC.

Ant hint is appreciated.

Thanks,

Giovanni
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Re: interface with wannier90 + spin-orbit coupling

Postby hat343 » Tue Jun 16, 2015 6:08 am

Did you manage to get wannier90 to work with SOC?

Can the admin please advice on this?
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Re: interface with wannier90 + spin-orbit coupling

Postby admin » Fri Jun 19, 2015 1:38 pm

Spinor projections (spinors=.true.) requires a recent version of the interface between the ab-initio code
and Wannier90 (i.e., written after the release of the 2.0 version, in October 2013) supporting spinor
projections.
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Re: interface with wannier90 + spin-orbit coupling

Postby cantele » Fri Jun 19, 2015 2:46 pm

is there any ongoing VASP release that will support wannier90 2.0.1?
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Re: interface with wannier90 + spin-orbit coupling

Postby admin » Fri Jun 19, 2015 3:30 pm

vasp.5.2 and higher supports wannier90 2.0.1
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Re: interface with wannier90 + spin-orbit coupling

Postby cantele » Fri Jun 19, 2015 3:33 pm

Are you sure? This is not what is reported in the documentation:
http://cms.mpi.univie.ac.at/wiki/index.php/LWANNIER90

Moreover, recently I sent an e-mail to vasp.materialphysik@univie.ac.at asking the same question, and the answer was

Dear Dr Cantele
the info in the VASP-Wiki is correct, wannier90 2.0 cannot be used properly
with vasp.
yours sincerely
vasp-support
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Re: interface with wannier90 + spin-orbit coupling

Postby admin » Mon Jun 22, 2015 2:37 pm

Sorry, my mistake.
There is no SO-coupling in the interface wannier90, v1.2
and the interface wannier90, v2.0 (supporting SO-coupling)
is in vasp not implemented.
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