[Wannier] Error in nnkp file writing spin_eig

[Varadharajan Srinivasan]

Dear Arash,

Thanks. I will try this. Can the projection functions be simply the s, p, d
orbitals or do they need to be hybrid orbitals?

Best,
Vardha.

On Thu, Apr 21, 2016 at 4:17 AM, Mostofi, Arash <a.mostofi at imperial.ac.uk>
wrote:

> Dear Vardha,
> I think the error occurs because you have requested random spinor
> projections in the .win file and the code doesn’t initialise the spin and
> spin quantisation axis in the spinor case with randomly chosen projections.
> Technically this is a bug that we should fix, but you should probably try
> to specify your projection functions anyway rather than setting them
> randomly.
> Best wishes,
> Arash
>
> —
> Arash Mostofi — www.mostofigroup.org
> Reader in Theory and Simulation of Materials
> Imperial College London
> Director, Thomas Young Centre @Imperial
>
> On 19 Apr 2016, at 11:34, Varadharajan Srinivasan <
> varadharajan.srinivasan at gmail.com> wrote:
>
> Dear all,
>
> I am trying to run a test calculation on bulk Bi with SOC through the
> quantum espresso interface. I generated an RRKJ NC fully relativistic
> pseudo potential for Bi for this purpose. After the scf and nscf runs using
> pw.x I ran the wannier90.x -pp to prepare the nnkp files. However, this
> file has the following under spinor projections which gives a problem while
> running pw2wannier90.x :
>
> begin spinor_projections
>     30
>    0.15974    0.86077    0.31039     0  1  1
>     0.0000000  0.0000000  1.0000000   1.0000000  0.0000000  0.0000000
>  1.00
>   ***   0.0000000  0.0000000  0.0000000
>    0.87315    0.94201    0.17276     0  1  1
>     0.0000000  0.0000000  1.0000000   1.0000000  0.0000000  0.0000000
>  1.00
>    52   0.0000000  0.0000000  0.0000000
>    0.70709    0.53088    0.46646     0  1  1
>     0.0000000  0.0000000  1.0000000   1.0000000  0.0000000  0.0000000
>  1.00
>   ***   0.0000000  0.0000000  0.0000000
>
>
>
> As you can see, one of the variables (spin_eig) has a format error. Is
> this is a known problem or something wrong with my system? I attach below
> the win file and the espresso input files. Really appreciate any help. I
> have adapted the wannier90 input file from example 17 on a similar
> calculation on Fe. The kpoint path may not be appropriate but first I just
> wanted to check if the MLWF calculation is done properly.
>
> Best,
> Vardha.
> <bi.nscf.in><bi.scf.in><bi.win>
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