<div>Dear Vahid,</div>
<div> </div>
<div>Indeed that can happen.</div>
<div>Your Wannier Functions seem good, so what</div>
<div>you can do is visualize the *.xsf file and change</div>
<div>by hand the translation vector to "0 0 0".</div>
<div>Look at the format of the xcrysden file at this</div>
<div>address :</div>
<div> </div>
<div><a href="http://www.xcrysden.org/doc/XSF.html#l.31">http://www.xcrysden.org/doc/XSF.html#l.31</a></div>
<div> </div>
<div>look at line 31 "l 31" = origin of the data grid</div>
<div>this is what you need to set to 0 0 0.</div>
<div> </div>
<div>Good luck,</div>
<div> </div>
<div>Nicolas<br><br></div>
<div class="gmail_quote">On Fri, Jan 8, 2010 at 3:25 AM, Vahid Askarpour <span dir="ltr"><<a href="mailto:vaskarpour@yahoo.com">vaskarpour@yahoo.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Dear Wannier Users,<br><br>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.<br>
<br>Thanks,<br><br>Vahid Askarpour<br>Physics Department,<br>Dalhousie University,<br>Halifax, Canada <br><br><br> Spreads (Ang^2) Omega I = 5.964899925<br> ================ Omega D = 0.002783830<br>
Omega OD = 0.105160589<br> Final Spread (Ang^2) Omega Tota l = 6.072844345<br><br> Wannier Function Num: 1 Maximum Im/Re Ratio = 0.000107<br>
Wannier Function Num: 2 Maximum Im/Re Ratio = 0.000109<br> Wannier Function Num: 3 Maximum Im/Re Ratio = 0.000133<br> Wannier Function Num: 4 Maximum Im/Re Ratio = 0.000135<br>
Wannier Function Num: 5 Maximum Im/Re Ratio = 0.000139<br> Wannier Function Num: 6 Maximum Im/Re Ratio = 0.000319<br> Wannier Function Num: 7 Maximum Im/Re Ratio = 0.000177<br>
Wannier Function Num: 8 Maximum Im/Re Ratio = 0.000168<br><br><br>num_wann 8<br>dis_win_max 9.7<br>!dis_froz_max 3.44<br>num_iter 2000<br>dis_num_iter 2000<br>dis_conv_tol 1.0E-10<br>iprint 1<br>!plotting<br>
wannier_plot =true<br>wannier_plot_format=xcrysden<br>wannier_plot_supercell=3<br>Begin Projections<br>random<br>f= 0.297708686741, 0.376360633394, 0.250000000003 : l=0<br>f= 0.636475415803, -0.062477958781, 0.750000000003 : l=0<br>
f= 0.356596731395, 0.621736542697, 0.622053950761 : l=0<br>f= 6.8164940348E-01, 6.9549188476E-01, 2.5000000000E-01 : l=0<br>f= 3.9367221010E-01, 8.5692020515E-01, 2.5000000000E-01 : l=0<br>f= 8.3181156906E-01, 5.9119677769E-01, 7.5000000000E-01 : l=0<br>
f= 4.4787085232E-01, 2.7206552633E-01, 7.5000000000E-01 : l=0<br>f=7.3584804570E-01, 1.1063720593E-01, 7.5000000000E-01 : l=0<br>End Projections<br><br><br><br><br>_______________________________________________<br>Wannier mailing list<br>
<a href="mailto:Wannier@quantum-espresso.org">Wannier@quantum-espresso.org</a><br><a href="http://www.democritos.it/mailman/listinfo/wannier" target="_blank">http://www.democritos.it/mailman/listinfo/wannier</a><br></blockquote>
</div><br><br clear="all"><br>-- <br>POILVERT Nicolas<br>PhD candidate,<br>Dpt of Materials Science and Engineering<br>Massachusetts Institute of Technology<br>77, Massachusetts avenue<br>Cambridge, MA 02139<br>USA<br>work: (617) 452-4212<br>
<a href="mailto:nicolas.poilvert@gmail.com">nicolas.poilvert@gmail.com</a><br>