[Wannier] (no subject)

[zahra torbatian]

hello

I have acquired 9 wannier functions for CrAs ( zince blend structure ) .

can I acquire new wannier functions ( num_ wann> 9 ) with select proper projection? 

      
                   


num_bands           =   16

num_wann            = 9

Fermi_energy        =   7.2202
  

dis_froz_max     = 10

dis_win_max      =   20
 
exclude_bands    =   1-4
  begin unit_cell_cart

bohr

-5.345566537  0.000000000  5.345566537

 0.000000000  5.345566537  5.345566537

-5.345566537  5.345566537  0.000000000

end unit_cell_cart

begin atoms_frac

Cr 0.00   0.00   0.00

As 0.25  0.25  0.25

end atoms_frac

begin projections

cr:d

f=-0.125,-0.125, 0.375:s

f= 0.375,-0.125,-0.125:s

f=-0.125, 0.375,-0.125:s

f=-0.125,-0.125,-0.125:s

end projections
 begin kpoint_path

! L 0.50000  0.50000 0.5000 G 0.00000  0.00000 0.0000

! G 0.00000  0.00000 0.0000 X 0.50000  0.00000 0.5000

! X 0.50000  0.00000 0.5000 K 0.37500 -0.37500 0.0000

! K 0.37500 -0.37500 0.0000 G 0.00000  0.00000 0.0000

! end kpoint_path

! KPOINTS

mp_grid : 6 6 6






      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20080806/05d3d58e/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cras.bn.agr
Type: application/octet-stream
Size: 332070 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20080806/05d3d58e/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cras.bn.agr
Type: application/octet-stream
Size: 332070 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20080806/05d3d58e/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cras.bn.jpg
Type: image/jpeg
Size: 30163 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20080806/05d3d58e/attachment.jpg>