[Pw_forum] problem plotting graphene band structure

[Shan]

Dear Experts,

I am beginner of QE. As part of the practice, I am extracting the basic
structural and electronic properties of simple semiconducting materials, 1D
and 2D structures. Things were fine untill i tried graphene. However, I
stuck with graphene band structure for the last 3 days. As a beginner, I
have done everything i can to resolve the problem. when i try to plot the
band structure of 2 atom graphene, either i get a wrong band gap or an
empty plot.

Here I am attaching the SCF code and Bandstructure code. Can someone please
verify and tell me where the problem is.

*SCF code:-*

&CONTROL
  calculation='scf',
  outdir='.',
  prefix='pwscf',
  pseudo_dir='.',
  verbosity='low',
  tprnfor=.true.,
  tstress=.true.,
/

&SYSTEM
  ibrav=4,
  celldm(1)=4.6509939378d0, celldm(3)=4.536666,
  nat=2,
  ntyp=1,
  ecutwfc=30,
  ecutrho=120,
  input_dft='pbe',
  occupations='smearing',
  smearing='mv',
  degauss=0.005d0,
/

&ELECTRONS
  conv_thr=1d-08,
  mixing_beta=0.7d0,
/

ATOMIC_SPECIES
  C 12.010700d0 C.pbe-n-rrkjus_psl.0.1.UPF

ATOMIC_POSITIONS {crystal}
   C   0.0000000000d0   0.0000000000d0   0.0000000000d0
   C   0.3333333333d0   0.6666666667d0   0.0000000000d0

K_POINTS {automatic}
  22 22 1 0 0 0


*Band Structure code:-*

&CONTROL
  calculation='bands',
  outdir='.',
  prefix='pwscf',
  pseudo_dir='.',
  verbosity='high',
/

&SYSTEM
  ibrav=4,
  celldm(1)=4.6509939378d0, celldm(3)=4.536666,
  nat=2,
  ntyp=1,
  ecutwfc=30,
  ecutrho=120,
  input_dft='pbe',
  occupations='smearing',
  smearing='mv',
  degauss=0.005d0,
/

&ELECTRONS
  conv_thr=1d-08,
  mixing_beta=0.7d0,
/

ATOMIC_SPECIES
  C 12.010700d0 C.pbe-n-rrkjus_psl.0.1.UPF

ATOMIC_POSITIONS {crystal}
   C   0.0000000000d0   0.0000000000d0   0.0000000000d0
   C   0.3333333333d0   0.6666666667d0   0.0000000000d0

K_POINTS {crystal_b}
5
  0.000 0.0 0.16666667 10 ! A
  0.000 0.000 0.0 20 ! G
  0.33333333 0.57735027 0.0 20 ! K
  0.33333333 0.0 0.0 20 ! M
  0.0 0.0 0.0 0 ! G



Thank you very much in advance,

Regards,
B S Bhushan
Ph.D Scholar
Indian Institute of Information Technology and Management, Gwalior,
India.

scf.in
Description: Binary data

bs.in
Description: Binary data

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