[Wannier] Wannier functions outside the unit cell in xcrysden

[nicolas poilvert]

Dear Vahid,

Indeed that can happen.
Your Wannier Functions seem good, so what
you can do is visualize the *.xsf file and change
by hand the translation vector to "0 0 0".
Look at the format of the xcrysden file at this
address :

http://www.xcrysden.org/doc/XSF.html#l.31

look at line 31 "l 31" = origin of the data grid
this is what you need to set to 0 0 0.

Good luck,

Nicolas

On Fri, Jan 8, 2010 at 3:25 AM, Vahid Askarpour <vaskarpour at yahoo.com>wrote:

> Dear Wannier Users,
>
> Running Wannier through Abinit, I obtained the following spreads and Im/Re
> Ratios (which I think are not bad) but when I visualize the functions by
> xcrysden, the functions lie outside the unit cell. Is there a way to move
> the functions inside the unit cell to make it clear to which atom or
> molecule they belong? I have attached the wannier90.win file.
>
> Thanks,
>
> Vahid Askarpour
> Physics Department,
> Dalhousie University,
> Halifax, Canada
>
>
>          Spreads (Ang^2)              Omega I         =      5.964899925
>         ================       Omega D       =      0.002783830
>                                                Omega OD     =
> 0.105160589
>     Final Spread (Ang^2)             Omega Tota l  =      6.072844345
>
>       Wannier Function Num:    1       Maximum Im/Re Ratio =    0.000107
>       Wannier Function Num:    2       Maximum Im/Re Ratio =    0.000109
>       Wannier Function Num:    3       Maximum Im/Re Ratio =    0.000133
>       Wannier Function Num:    4       Maximum Im/Re Ratio =    0.000135
>       Wannier Function Num:    5       Maximum Im/Re Ratio =    0.000139
>       Wannier Function Num:    6       Maximum Im/Re Ratio =    0.000319
>       Wannier Function Num:    7       Maximum Im/Re Ratio =    0.000177
>       Wannier Function Num:    8       Maximum Im/Re Ratio =    0.000168
>
>
> num_wann 8
> dis_win_max 9.7
> !dis_froz_max 3.44
> num_iter 2000
> dis_num_iter 2000
> dis_conv_tol 1.0E-10
> iprint 1
> !plotting
> wannier_plot =true
> wannier_plot_format=xcrysden
> wannier_plot_supercell=3
> Begin Projections
> random
> f= 0.297708686741,  0.376360633394, 0.250000000003 : l=0
> f= 0.636475415803, -0.062477958781, 0.750000000003 : l=0
> f= 0.356596731395,  0.621736542697, 0.622053950761 : l=0
> f= 6.8164940348E-01,  6.9549188476E-01,  2.5000000000E-01 : l=0
> f= 3.9367221010E-01,  8.5692020515E-01,  2.5000000000E-01 : l=0
> f= 8.3181156906E-01,  5.9119677769E-01,  7.5000000000E-01 : l=0
> f= 4.4787085232E-01,  2.7206552633E-01,  7.5000000000E-01 : l=0
> f=7.3584804570E-01,  1.1063720593E-01,  7.5000000000E-01 : l=0
> End Projections
>
>
>
>
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-- 
POILVERT Nicolas
PhD candidate,
Dpt of Materials Science and Engineering
Massachusetts Institute of Technology
77, Massachusetts avenue
Cambridge, MA 02139
USA
work: (617) 452-4212
nicolas.poilvert at gmail.com
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