[Pw_forum] Graphene 3D electron dispersion relation. Please help!
pourya ir
pouryaayria at gmail.com
Sun Dec 15 09:20:39 CET 2013
Dear all
Hi,
This is my calculation to reproduce 3D bands structure of graphene.
1) I calculate calculation = 'scf', and then calculation = 'bands', as
following calculation at end of this message
2) I read bands by bands.in as following calculation at end of this message
However;
I face three problems:
1) the results that I plotted by GNU plot is totally different by
calculation of tight-binding and it is meaningless for me. However I do not
have any problem two plot 2D band structure
2) I would like to produce the mesh grid of Kx and Ky by myself; but
whenever I try to do this I input Kx and Ky by myself QE considers it as
path and not as mesh grid .
3) I try two reproduce Kx and Ky by kpoint.x in this case the QE considers
it as path in BZ again not as mesh grid.(I changed the automatic to crystal
the only way that QE works )
I think my problems is I cannot reproduce a proper mesh grid for 3D
calculation by QE.
I deeply appreciate you if you help me to understand and plot the 3D bands
structure in QE. Thanks
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
&CONTROL
calculation = 'scf',
restart_mode = 'from_scratch',
pseudo_dir = './pseudo/',
outdir = './tmp/',
prefix = 'slg',
/
&SYSTEM
ibrav = 4,
a = 2.439,
c = 10
nat = 2,
ntyp = 1,
ecutwfc = 40,
nosym=.TRUE.
noinv=.TRUE.
/
&ELECTRONS
/
ATOMIC_SPECIES
C 12.0107 C.pz-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
C 0.333333333 0.666666666 0.500000000
C 0.666666666 0.333333333 0.500000000
K_POINTS {automatic}
42 42 1 0 0 0
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
&bands
prefix = 'slg'
outdir='./tmp'
filband = 'bands.dat'
plot_2d = .TRUE.
/
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Thank you !
Pourya
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