[QE-users] wrong orthogonalization at many k points.

[Poonam Kaushik]

Dear QE users,
I prepared the following input file for wannier function(WF) generation for
FeS, but I am getting wrong orthogonalization at many k points.
After plotting the band structure of FeS, I found the initial 12 bands are
low located in low energy range, so I am considering here  60 energy bands
from 13 to 72.
Also after checking the output file (hamilt.out) I found in spin1
configuration, WF#51  centered on Fe1 while from wf#46 to wf#60 it should
be centered on Fe2 atom. In spin2 this thing is correct.
I am running hamilt.in file just after scf and nscf calculations and I kept
K points in both the calculation same. I am attaching hamilt.in and
hamilt.out files.
I'll be very thankful for any help.

Warm regards
Poonam




-------------------------------------------------------------------------------------------------
Poonam Sharma
Research Scholar
Department of Physics
Indian Institute of Technology Bombay
Mumbai - 400076
India.
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