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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