[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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