[Wannier] Error in nnkp file writing spin_eig

Varadharajan Srinivasan varadharajan.srinivasan at gmail.com
Tue Apr 19 12:34:47 CEST 2016


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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