My Community

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

Did you manage to get wannier90 to work with SOC?

Can the admin please advice on this?

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.

is there any ongoing VASP release that will support wannier90 2.0.1?

vasp.5.2 and higher supports wannier90 2.0.1

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

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.