[Wannier] Mismatch in diagonal elements of downfolded Tight binding Hamiltonian for equivalent atoms at different position

[Soumyadeep]

Dear Wannier-90 experts,

    Is the diagonal elements <0n|H|0n> must be same for four Fe 
atoms(say) centred at different positions? I am calculating with 20 
wannier functions (4 Fe atoms with d projections) and diagonal elements 
are listed below.

Fe atom #1
dzy	 0.457
dzx	 0.180
dxy	-0.393
dx2y2	-0.690
dz2	-1.035
Fe atom #2
dzy	 0.142
dzx  	-0.292
dxy	-0.542
dx2y2	-0.729
dz2	-0.788
Fe atom #3
dxy	-0.289
dx2y2	-0.315
dzx	-0.631
dzy	-0.639
dz2	-1.079
Fe atom #4
dzx	-0.306
dzy	-0.381
dx2y2	-0.517
dxy	-0.567
dz2	-0.682

   Wannier band structure is completely in agreement with DFT one in the 
low energy window (-1 to +1 eV, Efermi=0.0). I can't understand why is 
it happening? Please help.

with best regards
Soumyadeep
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Soumyadeep Ghosh,
Senior Research Fellow,
Homi Bhabha National Institute (HBNI),
Raja Ramanna Centre for Advanced Technology, Indore, India-452013
Mob: (+91)9424664553
User Lab: 0731244-2580
Email: soumyadeepghosh35 at gmail.com, soumyadeep at rrcat.gov.in
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