<div dir="ltr">Dear all,<div><br></div><div>I am a new user of Wannier90. Recently, I am using VASP + Wannier90 for 5d systems. I have two questions. </div><div>1) why will the center of wanner functions shift during wannierising process? Initially, I set up wannier functions at 5d element's site. Even from the first step, the WF center shift.</div>
<div>for example:</div><div>wannier90.win: </div>"Begin Projections<br>c=0,0,0 :dyz;dxz;dxy: z=0,0,1: x=0.97,-0.2428,0<br>c=2.760835,2.760835,0 :dyz;dxz;dxy: z=0,0,1: x=0.97,0.2428,0<br>End Projections<br>"<div>
I am expecting something like:</div>
<div>WF 1 0,0,0</div><div>WF 2 0,0,0</div><div>WF 3 0,0,0</div><div>WF 4 2.760835,2.760835,0</div><div>WF 5 2.760835,2.760835,0</div><div>WF 6 2.760835,2.760835,0</div><div><br>but in wannier90.wout:<div>" *------------------------------- WANNIERISE ---------------------------------*<br>
+--------------------------------------------------------------------+<-- CONV<br>
| Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV<br> +--------------------------------------------------------------------+<-- CONV<br> ------------------------------------------------------------------------------<br>
Initial State<br> WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 4.40959838<br> WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 4.40959827<br> WF centre and spread 3 ( -0.690210, -0.000002, 0.000000 ) 118.47980281<br>
WF centre and spread 4 ( 2.760835, 2.760835, 0.000000 ) 4.13599014<br> WF centre and spread 5 ( 2.760835, 2.760835, 0.000000 ) 4.13599017<br> WF centre and spread 6 ( 2.760832, 2.070626, 0.000000 ) 210.53405406<br>
Sum of centres and spreads ( 7.592293, 7.592295, 0.000000 ) 346.10503382<br><div>"</div>2) For metallic system, are there more physical meaning to include more states above Fermi level into the Frozen window? Or basically I can focus the inner window at anywhere I am interested. </div>
<div><br></div><div>Thank you very much in advance!</div><div><br></div><div>Wei Fan</div><div>Postdoctoral researcher,</div><div>Computational Condensed Matter Physics Group</div><div>RIKEN, Japan </div></div></div>