[Wannier] num_bands
fatemeh.mirjani
f_mirjani at ph.iut.ac.ir
Mon Jul 7 14:48:06 CEST 2008
Dear all;
I put num_bands = 20 in case.win.
but after running the code, the num_bands in mmn,amn,eig files is 23.
Where have I made a mistake?
-------------------------------------------------------------
num_bands = 20
num_wann = 20
dis_num_iter = 500
num_iter = 300
begin atoms_frac
Co 0.00 0.00 0.00
Co 0.50 0.50 0.50
Mn 0.25 0.25 0.25
Si 0.75 0.75 0.75
end atoms_frac
Fermi_energy 15.1458
length_unit = bohr
hr_plot = true
begin projections
random
Co:sp3
end projections
begin unit_cell_cart
bohr
-5.325 0.000 5.325
0.000 5.325 5.325
-5.325 5.325 0.000
end unit_cell_cart
mp_grid = 2 2 2
begin kpoints
0.00000000 0.00000000 0.00000000 1.250000e-01
0.00000000 0.00000000 0.50000000 1.250000e-01
0.00000000 0.50000000 0.00000000 1.250000e-01
0.00000000 0.50000000 0.50000000 1.250000e-01
0.50000000 0.00000000 0.00000000 1.250000e-01
0.50000000 0.00000000 0.50000000 1.250000e-01
0.50000000 0.50000000 0.00000000 1.250000e-01
0.50000000 0.50000000 0.50000000 1.250000e-01
end kpoints
-----------------------------------------------------------------------
--
+------------------------------------------------------------------------------+
|Fatemeh Mirjani | Email: f_mirjani at ph.iut.ac.ir |
|Computational Condensed Matter Research Lab. | Tel/Fax Office: +98311-3913746 |
|ICTP Affiliated Center in Isfahan, | Tel Lab.: +98311-3913731 |
+----------Physics Department, Isfahan University of Technology, Iran----------+
More information about the Wannier
mailing list