[Wien] Reg: wannier90 preogramme

[Swetarekha Ram]

Dear Users,

   I am new to Wannier.90 programme. I am facing problem to do this.
   I have some doubt.

1. When I am comparing my band structure of wien2k and wannier90 , it is
not matching. Both the plots are having lots of difference.
    I did not get, where I am going wrong.
2. At the time of choosing the energy window, according to the UG, we
should take the window near to the Fermi level.
   Below I have attached the case.scf2 file.
According to this what should be my energy window ?
In the example file SrVO3, the Fermi energy is nearly 8 eV, and the energy
window given is [-1,1] in find_band case.
In my present case, Fermi energy is also 8.425609 eV, but I did not find my
band structure to same in both the case.





:GMA  : POTENTIAL AND CHARGE CUT-OFF  12.00 Ry**.5
         Bandranges (emin - emax) and occupancy:
:BAN00017:  17   -0.371153   -0.369675  2.00000000
:BAN00018:  18   -0.076978    0.121219  2.00000000
:BAN00019:  19    0.218896    0.300257  2.00000000
:BAN00020:  20    0.396381    0.579395  2.00000000
:BAN00021:  21    0.396381    0.583671  2.00000000
:BAN00022:  22    0.396381    0.588598  2.00000000
:BAN00023:  23    0.535254    0.648862  1.99260378
:BAN00024:  24    0.547112    0.648862  1.98563515
:BAN00025:  25    0.560123    0.648862  1.89563440
:BAN00026:  26    0.605337    0.724391  0.11502324
:BAN00027:  27    0.617237    0.735462  0.01110344
:BAN00028:  28    0.669777    0.738635  0.00000000
:BAN00029:  29    0.690653    0.748837  0.00000000
:BAN00030:  30    0.695267    0.774964  0.00000000
:BAN00031:  31    0.736166    0.780066  0.00000000
:BAN00032:  32    0.757906    0.791812  0.00000000
        Energy to separate low and high energystates:   -0.12698


:NOE  : NUMBER OF ELECTRONS          =  50.000

:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.61953


I did understand the concept of the energy window of -1 to 1 eV range in
the case of SrVO3.

Can any one, explain, where I was wrong and how to get the similar band
structure in both wien2k and wannier90 programme.


Thanking You



-- 
Swetarekha Ram,
Research Scholar,
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130508/2b73d459/attachment.htm>