[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----------+




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