[Wannier] Wannier center change

Wei Fan mail.fanwei at gmail.com
Wed Mar 12 03:29:12 CET 2014


Dear all,

I am a new user of Wannier90. Recently, I am using VASP + Wannier90 for 5d
systems. I have two questions.
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.
for example:
wannier90.win:
"Begin Projections
c=0,0,0 :dyz;dxz;dxy: z=0,0,1: x=0.97,-0.2428,0
c=2.760835,2.760835,0 :dyz;dxz;dxy: z=0,0,1: x=0.97,0.2428,0
End Projections
"
I am expecting something like:
WF 1 0,0,0
WF 2 0,0,0
WF 3 0,0,0
WF 4 2.760835,2.760835,0
WF 5 2.760835,2.760835,0
WF 6 2.760835,2.760835,0

but in wannier90.wout:
" *------------------------------- WANNIERISE
---------------------------------*
 +--------------------------------------------------------------------+<--
CONV
 | Iter  Delta Spread     RMS Gradient      Spread (Ang^2)      Time  |<--
CONV
 +--------------------------------------------------------------------+<--
CONV
 ------------------------------------------------------------------------------
 Initial State
  WF centre and spread    1  (  0.000000,  0.000000,  0.000000 )
4.40959838
  WF centre and spread    2  (  0.000000,  0.000000,  0.000000 )
4.40959827
  WF centre and spread    3  ( -0.690210, -0.000002,  0.000000 )
118.47980281
  WF centre and spread    4  (  2.760835,  2.760835,  0.000000 )
4.13599014
  WF centre and spread    5  (  2.760835,  2.760835,  0.000000 )
4.13599017
  WF centre and spread    6  (  2.760832,  2.070626,  0.000000 )
210.53405406
  Sum of centres and spreads (  7.592293,  7.592295,  0.000000 )
346.10503382
"
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.

Thank you very much in advance!

Wei Fan
Postdoctoral researcher,
Computational Condensed Matter Physics Group
RIKEN, Japan
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