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<pre wrap="">Dear Narjes Ansari,
at a first glance your band structure seems ok to me. Did you try to compare the Wannier-interpolated band structure with the band structure calculated with your ab-initio code? Do they match?
If you are worried by the Dirac point being at a negative energy, remember that the zero of energy is set by your ab-initio code and the Fermi energy does not have to be at E=0; you have to calculate the value of the Fermi energy to know where it lies [e.g. counting the bands (for an insulator) or integrating the DOS.]
Best,
Giovanni Pizzi
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On 06/11/2013 08:16 AM, Narjes Ansari wrote:<br>
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<blockquote
cite="mid:2105caca415bd9ab771554590fce3387.squirrel@mail.iasbs.ac.ir"
type="cite">
<pre wrap="">
Dear all,
I would like to draw the band structure for graphene. I run example 10 of
wannier and I got graphene band structure properly. But when I reaped
that for a 4-atom unit cell of the graphene Dirac point in the band
structure of the graphene shifted to the below the Fermi energy. Would
some one advise me?
num_bands = 20
num_wann = 13
num_iter = 1000
dis_num_iter = 1000
dis_win_max = 12
dis_froz_max = 1
guiding_centres = .true.
mp_grid = 1 8 8
iprint = 2
num_dump_cycles = 1000
num_print_cycles = 100
bands_plot = true
bands_plot_format = xmgr
begin kpoint_path
X 0.0 0.0 0.5 G 0.0 0.0 0.0
G 0.0 0.0 0.0 Y 0.0 0.5 0.0
Y 0.0 0.5 0.0 S 0.0 0.5 0.5
S 0.0 0.5 0.5 X 0.0 0.0 0.5
end kpoint_path
Begin Projections
Ang
c= 10.0125623 , 3.909418 , 2.19878935 :pz :z= 10.01256353 , 1.06336744 , 1.58347913 :x=0,0,1
c= 10.0125623 , 3.198918 , 0.96816725 :pz :z= 10.01256166 , 1.78196744 , 1.5834778 :x=0,0,1
c= 10.0125623 , 1.777918 , 0.96816725 :pz :z= 10.01256113 , 3.19486698 , 1.58347979 :x=0,0,1
c= 10.0125623 , 1.067418 , 2.19878935 :pz :z= 10.01256265 , 3.91346698 , 1.5834759 :x=0,0,1
c= 10.01256319 , 1.4226678 , 0.35285632 :s
c= 10.01256375 , 3.554168 , 0.3528562 :s
c= 10.01256372 , 0.356918 , 2.19878925 :s
c= 9.86181173 , 2.46840318 , 1.04106944 :s
c= 10.01256112 , 3.55416698 , 1.58347889 :s
c= 10.01256385 , 1.42266744 , 1.58347798 :s
c= 10.01256063 , 0.356918 , 2.19878961 :s
c= 10.01256125 , 3.55416851 , 0.35285649 :s
c= 10.01256384 , 1.42266807 , 0.35285616 :s
End Projections
Begin Unit_Cell_Cart
Ang
20.000 0.000 0.000000
0.000 4.263 0.000000
0.000 0.000 2.461244
End Unit_Cell_Cart
Begin KPoints
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.12500000
0.00000000 0.00000000 0.25000000
0.00000000 0.00000000 0.37500000
0.00000000 0.00000000 0.50000000
0.00000000 0.00000000 0.62500000
0.00000000 0.00000000 0.75000000
0.00000000 0.00000000 0.87500000
0.00000000 0.12500000 0.00000000
0.00000000 0.12500000 0.12500000
0.00000000 0.12500000 0.25000000
0.00000000 0.12500000 0.37500000
0.00000000 0.12500000 0.50000000
0.00000000 0.12500000 0.62500000
0.00000000 0.12500000 0.75000000
0.00000000 0.12500000 0.87500000
0.00000000 0.25000000 0.00000000
0.00000000 0.25000000 0.12500000
0.00000000 0.25000000 0.25000000
0.00000000 0.25000000 0.37500000
0.00000000 0.25000000 0.50000000
0.00000000 0.25000000 0.62500000
0.00000000 0.25000000 0.75000000
0.00000000 0.25000000 0.87500000
0.00000000 0.37500000 0.00000000
0.00000000 0.37500000 0.12500000
0.00000000 0.37500000 0.25000000
0.00000000 0.37500000 0.37500000
0.00000000 0.37500000 0.50000000
0.00000000 0.37500000 0.62500000
0.00000000 0.37500000 0.75000000
0.00000000 0.37500000 0.87500000
0.00000000 0.50000000 0.00000000
0.00000000 0.50000000 0.12500000
0.00000000 0.50000000 0.25000000
0.00000000 0.50000000 0.37500000
0.00000000 0.50000000 0.50000000
0.00000000 0.50000000 0.62500000
0.00000000 0.50000000 0.75000000
0.00000000 0.50000000 0.87500000
0.00000000 0.62500000 0.00000000
0.00000000 0.62500000 0.12500000
0.00000000 0.62500000 0.25000000
0.00000000 0.62500000 0.37500000
0.00000000 0.62500000 0.50000000
0.00000000 0.62500000 0.62500000
0.00000000 0.62500000 0.75000000
0.00000000 0.62500000 0.87500000
0.00000000 0.75000000 0.00000000
0.00000000 0.75000000 0.12500000
0.00000000 0.75000000 0.25000000
0.00000000 0.75000000 0.37500000
0.00000000 0.75000000 0.50000000
0.00000000 0.75000000 0.62500000
0.00000000 0.75000000 0.75000000
0.00000000 0.75000000 0.87500000
0.00000000 0.87500000 0.00000000
0.00000000 0.87500000 0.12500000
0.00000000 0.87500000 0.25000000
0.00000000 0.87500000 0.37500000
0.00000000 0.87500000 0.50000000
0.00000000 0.87500000 0.62500000
0.00000000 0.87500000 0.75000000
0.00000000 0.87500000 0.87500000
End KPoints
Begin Atoms_Cart
Ang
C 10.01256230 3.90941800 2.19878935
C 10.01256230 3.19891800 0.96816725
C 10.01256230 1.77791800 0.96816725
C 10.01256230 1.06741800 2.19878935
End Atoms_Cart
Narjes Ansari
IASBA
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<pre wrap="">_______________________________________________
Wannier mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Wannier@quantum-espresso.org">Wannier@quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="http://www.democritos.it/mailman/listinfo/wannier">http://www.democritos.it/mailman/listinfo/wannier</a>
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</blockquote>
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<pre class="moz-signature" cols="72">--
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124</pre>
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