[Wannier] hi, I would like to ask how to generate *.xsf file?
r95222066 at ntu.edu.tw
r95222066 at ntu.edu.tw
Sun Jul 22 11:24:23 CEST 2007
I check my Batio3.pw2wan input flie. I have write_unk =3D
.true. It =20
had generated UNK*,but still no Batio3.xsf file.
Here is some top lines of my UNK00001.1
--------------------------------------------------------------------------
27 27 27 1 20
(-3.114419060730155E-003,4.802028170665693E-004)
(-3.796548945615000E-003,5.853783525116031E-004)
(-5.463592130836901E-003,8.424146787488749E-004)
(-6.765393752372161E-003,1.043135517464266E-003)
----------------------------------------------------------------------------
I read Batio3.bxsf file,all eigenvalue are smaller than zero (the =20
fermi energy default value is just 0). Is that the reason that I can't =20
open my Batio3.bxsf file? I also view the comment of bsxf format in =20
Xcrysden website.There is nothing different at all.
Here is my Batio3.bxsf.It is strange for the bands value are almost =20
a constant equall -0.34633858E+02.
----------------------------------------------------------------------
BEGIN_INFO
#
# this is a Band-XCRYSDEN-Structure-File
# for Fermi Surface Visualisation
#
# Generated by the Wannier90 code http://www.wannier.org
# On 20Jul2007 at 20:23:28
#
Fermi Energy: 0.0000000000000000
END_INFO
BEGIN_BLOCK_BANDGRID_3D
from_wannier_code
BEGIN_BANDGRID_3D_fermi
4
51 51 51
0.0 0.0 0.0
1.591621906588892 0.0000000000000000 0.0000000000000000
0.0000000000000000 1.591621906588892 0.0000000000000000
0.0000000000000000 0.0000000000000000 1.591621906588892
BAND: 1
-0.34633858E+02
-0.34633765E+02
-0.34633488E+02
-0.34633030E+02
-0.34632401E+02
-0.34631611E+02
-0.34630673E+02
------------------------------------------------------------------------
Here is my Batio3.win file.I think maybe it is something wrong.but =20
i'm sure the KPOINTS is the same as Batio3.nscf file.
----------------------------------------------------------------------------=
-
num_bands =3D 20
num_wann : 4
mp_grid : 4 4 4
num_iter : 100
Begin Kpoint_Path
G 0.00000 0.00000 0.0000 X 0.00000 0.50000 0.0000
X 0.00000 0.50000 0.0000 M 0.50000 0.50000 0.0000
M 0.50000 0.50000 0.0000 R 0.50000 0.50000 0.5000
K 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000
End Kpoint_Path
bands_plot =3D .true.
fermi_surface_plot =3D .true.
!SYSTEM
begin unit_cell_cart
bohr
7.46 0.00 0.00
0.00 7.46 0.00
0.00 0.00 7.46
end unit_cell_cart
begin atoms_frac
Ba 0.000 0.000 0.000
Ti 0.500 0.500 0.500
O 0.000 0.500 0.500
O 0.500 0.500 0.000
O 0.500 0.000 0.500
end atoms_frac
begin projections
random
end projections
begin kpoints
0.0000 0.0000 0.0000
0.0000 0.2500 0.0000
0.0000 0.5000 0.0000
0.0000 0.7500 0.0000
.
.
end kpoints
wvfn_formatted=3D.true.
wannier_plot=3D.true.
wannier_plot_list =3D1 2 3 4
-------------------------------------------------------------------------
Regards
Bing-Hong Chen
More information about the Wannier
mailing list