[Wannier] Abinit interface to Wannier90 code for spinor wave functions

Shima Sharifi (Tyndall) shima.sharifi at tyndall.ie
Sat Mar 9 14:44:30 CET 2024


Dear all,
I am currently working on generating 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 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

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