[Wannier] Wannier+Shifting the dirac point of graphene
Giovanni Pizzi
giovanni.pizzi at epfl.ch
Tue Jun 11 10:14:41 CEST 2013
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
On 06/11/2013 08:16 AM, Narjes Ansari wrote:
> 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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> Wannier at quantum-espresso.org
> http://www.democritos.it/mailman/listinfo/wannier
--
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
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