[Wannier] Wannier+Shifting the dirac point of graphene

[Narjes Ansari]

   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
-- 
This message has been scanned for viruses and
dangerous content by MailScanner, and is
believed to be clean.

-------------- next part --------------
A non-text attachment was scrubbed...
Name: g_band.agr
Type: application/octet-stream
Size: 137777 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20130611/b4a0adb2/attachment.obj>