[Pw_forum] wannier function

[wumindt2]

Dearl all,

I met an error when i try to calculate the wannier function of Si.
The error is 
"Exiting.......
 param_get_projection: too many projections defined".

What's the reason of this error?

The input wannier.win file is shown below:
"num_bands        =   12 
num_iter         =  100
dis_num_iter     =  100
 
iprint           =    2
num_dump_cycles  =   10
num_print_cycles =   10
 
length_unit      =  bohr
 
 
num_wann        =   4
dis_froz_max    =   6.5
dis_win_max     =   6.5
!! !! Bond-centred s-orbitals
begin projections
Si:sp3
end projections
 
begin unit_cell_cart
 bohr
-5.10   0.00   5.10
 0.00   5.10   5.10
-5.10   5.10   0.00
end unit_cell_cart
 
begin atoms_frac
Si -0.25  0.75  -0.25
Si  0.00  0.00   0.00
end atoms_frac
 
 
 mp_grid  =  4 4 4
 
begin kpoints
........
"
In the wannier user-guide, there are several options for the defination of the projection.
Such as "Si:l=0;l=1;l=2" , " Si: sp3", or "f=-0.125,-0.125, 0.375:s".
So how to choose these different options?

Thanks for any help. 

Min Wu
2010-11-29
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101130/b24b43ee/attachment.htm