[Wannier] Fwd: disentanglement problem

Simil Thomas simil.thomas at kaust.edu.sa
Mon Oct 29 18:15:38 CET 2018


Dear developers,

I have a 2D system with 22 atoms (16 Carbon, 2 Nitrogen, and 4 Hydrogen)
and I would like to project the band on to the pz orbitals (from the fat
band I can see there are 9 valence bands of pz character, I am attaching
the projected band). But pz orbitals are entangled with bands with px, py
character. I excluded 6 disentangled bands with px and py from the Wannier
calculations. Still, Wannier calculations doesnot project to the pz
orbitals.
I am copying by my input.
Is there any way to solve this problem?
Is it possible to manually specify the bands to use in disentanglement from
nscf kpoints?

Top most occupied band is 39
----------------------------------------------------------------------
num_bands         =   33
num_wann          =   9
exclude_bands     = 26,27,32,33,36,37
dis_win_max       =  -5.00
dis_froz_max      =  -5.50
dis_froz_min      = -10.6
dis_win_min       = -10.6
dis_num_iter      =  1000
dis_mix_ratio     = 1.d0
guiding_centres = true
Begin Projections
C=   2.9764, -3.1281,  0.0000:pz
C=   0.0003,  2.0269,  0.0000:pz
C=   2.9765,  7.1818,  0.0000:pz
C=   1.2191, -1.4111,  0.0000:pz
C=  -0.6106, -2.4650,  0.0000:pz
C=  -0.6085, -0.3537,  0.0000:pz
C=   0.6090,  4.4074,  0.0000:pz
C=   0.6110,  6.5186,  0.0000:pz
C=  -1.2186,  5.4647,  0.0000:pz
End Projections
-----------------------------------------------------------

With regards

Simil Thomas
School of Chemistry and Biochemistr
Molecular Sciences and Engineering Building
901 Atlantic Drive
Atlanta, Georgia 30332-0400

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