[Wannier] GW band structure of mono-layer GaSe

Muhammad Sajjad sajjadpu at gmail.com
Thu Feb 15 10:51:06 CET 2018


Dear Al,
I am new to wannier tool an trying to calculate GW band structure of
monolayer GaSe (Total of four atoms) as given in Fig. 1(f) (
https://journals.aps.org/prb/pdf/10.1103/PhysRevB.94.245407). I used the
different wannier90.win files as:

1.

 num_wann =    64  ! set to NBANDS by VASP
use_bloch_phases = T
num_iter   = 0* (if num_iter > 0 the band structure is extremely weired)*

And its output is attached 1.eps (CBM is shifted to M point)

2.
num_wann=14
num_bands=14
exclude_bands: 1-14, 29-64
Begin Projections
Ga:sp3
Se:p
End Projections
num_iter   = 0* (if num_iter > 0 the band structure is extremely weired)*

And its output is attached 2.eps (not in agreement)

-- 
Kind Regards
Sajjad

PS: GGA band structure is also attached herewith.
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