[Wannier] Error in nnkp file writing spin_eig

[Mostofi, Arash]

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<http://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<mailto: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.
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