[Wannier] Spread in Wannier90
payal.wadhwa at iitrpr.ac.in
Tue Feb 19 13:20:33 CET 2019
Dear Wannier experts,
I am new in wannier tools and facing a problem in choosing frozen windows.
YSb is a semi-metal and its Fermi energy is 5.2043, with 8 filled bands. To
incorporate the contribution from valence as well as conduction bands i
num_wann = 18 ! set to NBANDS by VASP
num_bands = 36
exclude_bands = 19-36
#dis_win_min = -18.0
#dis_win_max = 40.0
dis_froz_min = -6.0000
dis_froz_max = 6.000
Y : s; px; py; pz; dxy; dyz; dxz; dx2-y2; dz2
Sb : s; px; py; pz; dxy; dyz; dxz; dx2-y2; dz2
With this, i am getting spread as
* 5000 -0.135E-05 0.0012524516 22.2875048331 6442.97 <--
* O_D= 0.0020980 O_OD= 5.4577301 O_TOT= 22.2875048 <--
* Delta: O_D= -0.4243946E-07 O_OD= -0.1308148E-05 O_TOT= -0.1350587E-05 <--
Then after adding dis_win_min = -6.0, dis_win_max = 35.0
5000 -0.924E-12 0.0000092488 46.4034625264 3777.49 <--
O_D= 0.0000000 O_OD= 17.3872465 O_TOT= 46.4034625 <--
Delta: O_D= 0.1967317E-21 O_OD= -0.9308110E-12 O_TOT= -0.9237056E-12 <--
Here my convergence limit reaches to 10^-12 but spread increases.
I have also tried with skipping the inner atomic states by decreasing the
Can somebody please suggest to me what window should I choose to have
minimum spread and converged MLWF.
I would be very thankful to you.
Department of Physics
Indian Institute of Technology,Ropar.
"Everybody is a genius. But if you judge a fish by its ability to climb a
tree, it will live its whole life believing that it is stupid"
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