[Wien] Reg: wannier90 preogramme

[Swetarekha Ram]

Thank you Sir,

For replying.

I got the point that I was wrong.

But, I really did not understand the concept of disentanglement previously.

To find out the mistake, I was checking from starting.

I tried for this aspect also.

I have taken find_band case  -1.5  1.58

But still my band structure is not matching exactly.

Can You suggest me, to solve this problem.







On Wed, May 8, 2013 at 2:24 PM, Elias Assmann <elias.assmann at gmail.com>wrote:

> Hi again,
>
> Did you understand my last reply?  I confess I am having trouble making
> sense of your latest e-mail.
>
> Anyway, one thing to note is that in the Wien2k context (and this extends
> to Wien2Wannier), all energies given in Rydberg are with respect to the
> energy zero as Wien2k defines it, whereas everything in eV has the Fermi
> level at E = 0 eV.
>
>         Elias Assmann
>
>
> On 05/08/2013 07:46 AM, Swetarekha Ram wrote:
>
>> 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,
>>
>>
>>
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>>
>>
>


-- 
Swetarekha Ram,
Research Scholar,
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