[Wannier] Dissimilar results in band structures for a system obtained from Wannier90

Seyed Mojtaba Rezaei Sani s.m.rezaeisani at gmail.com
Thu May 28 09:07:30 CEST 2015


Dear Wannier90 users,

I am trying to calculate wannier functions for phosphorene using wannier90.
first I tried to plot band structure using both quantum-espresso and
wannier90. Results were in good agreement. Now I have upgraded espresso to
5.1.2 version but with the same inputs the obtained results are not similar.
All files are attached and here in .win input:

num_bands        = 10
num_wann         = 10
num_iter         = 500

Begin Unit_Cell_Cart
Bohr
    6.282237122     0.000000000     0.0000000000
    0.000000000     8.651074073     0.0000000000
    0.000000000     0.000000000     26.456165734
End Unit_Cell_Cart

Begin Atoms_Frac
P1        0.010000000   0.086656382   0.152592466
P1        0.010000000   0.913343530   0.001000000
P2        0.510000000   0.413343618   0.152592466
P2        0.510000000   0.586656470   0.001000000
End Atoms_Frac

Begin Projections
P1:sp3
P2:py
End Projections

bands_plot = true

begin kpoint_path
G 0.0000 0.0000 0.0000 X 0.5000 0.0000 0.0000
x 0.5000 0.0000 0.0000 S 0.5000 0.5000 0.0000
S 0.5000 0.5000 0.0000 Y 0.0000 0.5000 0.0000
Y 0.0000 0.5000 0.0000 G 0.0000 0.0000 0.0000
end kpoint_path

mp_grid = 12 12 1

begin kpoints
  0.00000000  0.00000000  0.00000000
 .
 .
 .
  0.91666667  0.91666667  0.00000000
End Kpoints

I would greatly appreciate it if you kindly give me some hints.

Best regards,

-- 
Seyed Mojtaba Rezaei Sani

Institute for Research in Fundamental Sciences (IPM)
School of Nano-Science
Shahid Farbin Alley
Shahid Lavasani st
P.O. Box 19395-5531
Tehran, Iran
Tel: +98 21 2310  (3069)
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