[Wannier] projections vs. spinor_projections blocks
greschd at phys.ethz.ch
Mon Jul 31 22:46:10 CEST 2017
Thanks, I missed the point that "spinor_projections" was only in the
nnkpts file. Now it's all clear.
On 31.07.2017 18:35, Mostofi, Arash wrote:
> 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 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
>> Best regards,
>> Dominik Gresch
>> Wannier mailing list
>> Wannier at quantum-espresso.org <mailto:Wannier at quantum-espresso.org>
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> Wannier at quantum-espresso.org
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