[Wannier] projections vs. spinor_projections blocks

[Mostofi, Arash]

Dear Dominik,

If spinors=true in the .win file, then a “spinor_projections" block is written to the nnkp file; otherwise it’s a “projections” block. In both cases, the projections are defined in the .win file within the “projections” block (see Ch 3 of user guide). This was done to preserve backward compatability when spinor projections were added.

Hope that helps!

Arash

—
Arash Mostofi — www.mostofigroup.org<http://www.mostofigroup.org>
Director, Thomas Young Centre @Imperial
Imperial College London



On 23 Jul 2017, at 21:59, Dominik Gresch <greschd at phys.ethz.ch<mailto:greschd at phys.ethz.ch>> wrote:

Dear Wannier90 community,

I have a question regarding the use of the "projections" and "spinor_projections" blocks:

In chapter 3.2 of the user guide, the "projections" block is used to define spinor projections. However, in 5.1.6, the same input is described as the "spinor_projections" block.

A quick search in the code revealed that in parameters.F90, only "projections" is used, but not "spinor_projections". On the other hand, kmesh.F90 writes the "spinor_projections" block, and the it seems that pw2wannier90 reads it.

So my question is this: What is the exact difference in using "spinor_projections" or "projections"? Can they be used interchangeably, or should it always be "spinor_projections" when the spin part is set? If the two are equivalent, what is the preferred method?

Best regards,

Dominik Gresch

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