[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)
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20150528/ff10cd5a/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: old_wannier.jpg
Type: image/jpeg
Size: 141783 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20150528/ff10cd5a/attachment.jpg>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: new_wannier.jpg
Type: image/jpeg
Size: 109676 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20150528/ff10cd5a/attachment-0001.jpg>
More information about the Wannier
mailing list