Thank you Sir,<br><br>For replying.<br><br>I got the point that I was wrong.<br><br>But, I really did not understand the concept of disentanglement previously.<br><br>To find out the mistake, I was checking from starting.<br>
<br>I tried for this aspect also.<br><br>I have taken find_band case -1.5 1.58<br><br>But still my band structure is not matching exactly.<br><br>Can You suggest me, to solve this problem.<br><br><br><br><br><br><br><br>
<div class="gmail_quote">On Wed, May 8, 2013 at 2:24 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">Hi again,<br>
<br>
Did you understand my last reply? I confess I am having trouble making sense of your latest e-mail.<br>
<br>
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.<br>
<br>
Elias Assmann<div><div><br>
<br>
On 05/08/2013 07:46 AM, Swetarekha Ram wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div>
Dear Users,<br>
<br>
I am new to Wannier.90 programme. I am facing problem to do this.<br>
I have some doubt.<br>
<br>
1. When I am comparing my band structure of wien2k and wannier90 , it is<br>
not matching. Both the plots are having lots of difference.<br>
I did not get, where I am going wrong.<br>
2. At the time of choosing the energy window, according to the UG, we<br>
should take the window near to the Fermi level.<br>
Below I have attached the case.scf2 file.<br>
According to this what should be my energy window ?<br>
In the example file SrVO3, the Fermi energy is nearly 8 eV, and the<br>
energy window given is [-1,1] in find_band case.<br>
In my present case, Fermi energy is also 8.425609 eV, but I did not find<br>
my band structure to same in both the case.<br>
<br>
<br>
<br>
<br>
<br>
:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5<br>
Bandranges (emin - emax) and occupancy:<br>
:BAN00017: 17 -0.371153 -0.369675 2.00000000<br>
:BAN00018: 18 -0.076978 0.121219 2.00000000<br>
:BAN00019: 19 0.218896 0.300257 2.00000000<br>
:BAN00020: 20 0.396381 0.579395 2.00000000<br>
:BAN00021: 21 0.396381 0.583671 2.00000000<br>
:BAN00022: 22 0.396381 0.588598 2.00000000<br>
:BAN00023: 23 0.535254 0.648862 1.99260378<br>
:BAN00024: 24 0.547112 0.648862 1.98563515<br>
:BAN00025: 25 0.560123 0.648862 1.89563440<br>
:BAN00026: 26 0.605337 0.724391 0.11502324<br>
:BAN00027: 27 0.617237 0.735462 0.01110344<br>
:BAN00028: 28 0.669777 0.738635 0.00000000<br>
:BAN00029: 29 0.690653 0.748837 0.00000000<br>
:BAN00030: 30 0.695267 0.774964 0.00000000<br>
:BAN00031: 31 0.736166 0.780066 0.00000000<br>
:BAN00032: 32 0.757906 0.791812 0.00000000<br>
Energy to separate low and high energystates: -0.12698<br>
<br>
<br>
:NOE : NUMBER OF ELECTRONS = 50.000<br>
<br>
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.61953<br>
<br>
<br>
I did understand the concept of the energy window of -1 to 1 eV range in<br>
the case of SrVO3.<br>
<br>
Can any one, explain, where I was wrong and how to get the similar band<br>
structure in both wien2k and wannier90 programme.<br>
<br>
<br>
Thanking You<br>
<br>
<br>
<br>
--<br>
Swetarekha Ram,<br>
Research Scholar,<br>
<br>
<br>
<br></div></div>
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</blockquote>
<br>
</blockquote></div><br><br clear="all"><br>-- <br>Swetarekha Ram,<br>Research Scholar,<br><br><br>