Thank you Sir,<br><br>For your reply.<br><br>I could understand, that I have to adjust the case.wplotin file.<br>I have ran the SrVO3 compounds, And I have got the result.<br>Now what I am trying for is the prototype structure, ABY3 type<br>
<br>Here is the my case_centres.xyz<br><br>X 7.70968951 0.69339674 9.73310398<br>Y 0.00000000 2.59855000 2.59855000<br>Y 2.59855000 0.00000000 2.59855000<br>Y 2.59855000 2.59855000 0.00000000<br>
A 0.00000000 0.00000000 0.00000000<br>B 2.59855000 2.59855000 2.59855000<br><br>I have asked for the wannier function only for one orbital (in the case for B atom p orbital)<br><br>
My case.wplotin looks like<br><br>3D ORTHO # mode O(RTHOGONAL)|N(ON-ORTHOGONAL)<br> -1 1 -1 1 #x, y, z, divisor of orig<br> 0 1 -1 1 #x, y, z, divisor of x-end<br> -1 0 -1 1 #x, y, z, divisor of y-end<br>
-1 1 0 1 #x, y, z, divisor of z-end<br> 20 20 20 0 0 0 # grid points and echo increments<br>NO # DEP(HASING)|NO (POST-PROCESSING)<br>WAN ANG LARGE # switch ANG|ATU|AU LARGE|SMALL<br>1 1 # k-point, Wannier index<br>
<br><br>When I ran write_wplotin case<br>I got like below<br>WF centre and spread 1 ( -2.111410, 0.693397, -0.087996 ) 121.89828660<br> <br> Sum of centres and spreads ( -2.111410, 0.693397, -0.087996 ) 121.89828660<br>
<br>So I set case.wplotin like above<br><br>I try to adjust, but I did not get proper result.<br><br>I am little bit confused here,<br><br>Can you explain me in detail, such that I can proceed<br><br>Thanking You,<br><br>
<br><br>Elias Assmann<br><br><div class="gmail_quote">On Tue, Apr 30, 2013 at 6:42 PM, Elias Assmann <span dir="ltr"><<a href="mailto:elias.assmann@gmail.com" target="_blank">elias.assmann@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div>On 04/29/2013 06:52 PM, Swetarekha Ram wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
But when I am trying to plot the wannier function, it is going out of<br>
the cell,<br>
and it is not proper also.<br>
</blockquote>
<br></div>
Are you using `wplot’ to generate the Wannier plot? Writing a correct case.wplotin file can be a bit tricky. Could you post the wplotin and the positions of your Wannier functions?<div><br>
<br>
> I have ran the example file. I got the result fine.<br>
<br></div>
Including plotting? Which example was that?<div><br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
And how to extract hopping parameter from this.<br>
</blockquote>
<br></div>
Those are in case_hr.dat<span><font color="#888888"><br>
<br>
Elias<br>
<br>
</font></span></blockquote></div><br><br clear="all"><br>-- <br>Swetarekha Ram,<br>Research Scholar,<br><br><br>