Dear All
Hi,
I would like to know that is it possible to calculate the whole BZ electron
dispersion relation by QE according to following?
I will deeply appreciate you if answer my question.
Best Regard,
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
&CONTROL
calculation = 'bands',
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
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Pourya Ayria
Pouryaayria at gmail.com
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