[QE-users] surface band structure of Au(111)

[imane BEZZAOUI]

Dear All,

I am interested in calculating the surface band structure and I am also
familiar with how to calculate the band structure of bulk material.
My questions are:

1) How does the surface band structure calculation differ from a bulk
calculation?
4) how I choose my k-points high symmetry directions because when I used
materials clouds,  didn't give me band structure  like in literature
and i would calculate the band structure in that direction K-G-M-K but i
can't set right k-points high symmetry directions,
/////
scf.in
////
Au(111) surface with 3 layers ,I already did test of convergence of Ecut
and kp-t and vacuum
/////
&CONTROL
  calculation = 'scf'
  outdir = './'
  prefix = 'au'
  pseudo_dir = './'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
restart_mode='restart',
/
&SYSTEM
  degauss =   1.4699723600d-02
  ecutrho =   1.8000000000d+02
  ecutwfc =   25
  ibrav = 0
  nat = 6
  ntyp = 1
/
&ELECTRONS
  conv_thr =   1.0800000000d-08
  electron_maxstep = 80
  mixing_beta =   4.0000000000d-01
  /
ATOMIC_SPECIES
Au     196.966569 Au.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Au           0.0000000000       0.0000000000       0.0000000000
Au          -0.0000000000       0.6666670000       0.3920030000   0   0   1
Au          -0.0000000000       0.3333330000       0.1960010000
Au           0.5000000000       0.1666670000       0.3920030000   0   0   1
Au           0.5000000000       0.8333330000       0.1960010000
Au           0.5000000000       0.5000000000       0.0000000000
K_POINTS automatic
4 4 1 0 0 0
CELL_PARAMETERS angstrom
      2.9132800000       0.0000000000       0.0000000000
     -0.0000007045       5.0459490000       0.0000000000
      0.0000000000       0.0000000000      12.1360490000
Thanks very much for your help.
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