Dear all,
I am currently trying to generate MLWFs for spinor-values wave functions using Wannier90 interfaced with ABINIT ver9.10.5. The version of Wannier90 utilized as a library during the installation of Abinit is 2.0.1.1, which is compatible with spinor wave functions.
However, upon running the calculation, despite setting the variable “nspinor=2” in the Abinit input file and specifying “spinors=.true.” in the Wannier90 input file, I encountered an error indicating that “param_get_projections: spin is defined but spinors=.false.”
It appears that the Abinit interface program is disregarding the specified value of “spinors” in the Wannier90 input and defaulting to a case without spin-orbit coupling calculation. On the other hand, it recognized that the spin is defined by reading the projection section of Wannier90 input file.
Does this imply that the Abinit interface to Wannier90 code currently only supports cases without SOC?
Best regards,
Shima
Dear Shima,
Sorry for the long delay in the response, I didn’t notice this question before!
Indeed, ABINIT and Wannier90 are compatible with spinors, but their interface is not at the moment, unfortunately. However, you interest is duly noted for future implementations.
Best,
Olivier
Hi both,
this has been implemented, and is in the development branch. Should be out soon, please check 10.0.3 to see if it is already there.
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Hi,
I installed version 10.0.3 and conducted some tests.Unfortunately, I encountered the same error as before, leading me to believe that the feature I require has not been implemented yet.
I would be extremely grateful if you could provide me with the compatible version that supports Spinors, since I have some time limitation. Your assistance in this matter would be greatly appreciated.
Thank you so much!
Best,
shima
Hello,
you are correct, the spinor wannier90 interface is not yet in the trunk and only in my branch. There are remaining bugs in the parallel execution. When this is fixed it should be merged into v10.2