[Pw_forum] Interface and Vacuum

[Sarah Alpine]

Dear All,
    I am simulating a Copper-TiO2 interface, and since Copper is FCC and
TiO2 is tetragonal, I think I need to use ibrav=0. In that case, how do I
set up the vacuum around the interface?
Thanks,
Sarah

&CONTROL
  calculation='vc-relax',
  outdir='.',
  prefix='calc',
  pseudo_dir = './',
  verbosity='high',
  tstress=.true.,
  tprnfor=.true.,
/

&SYSTEM
  ibrav=0,
  celldm(1)=20.4938530538d0,
  nat=35,
  ntyp=3,
  ecutwfc=40,
  ecutrho=200,
  occupations='smearing',
  smearing='gaussian',
  degauss=0.01
/

&ELECTRONS
  diagonalization='david',
  conv_thr=1d-08,
  mixing_mode='plain',
  mixing_beta=0.7,
/

ATOMIC_SPECIES
  Cu 63.546000d0 Cu.pw-mt_fhi.UPF
  O 15.999400d0  O.pw-mt_fhi.UPF
  Ti 47.867000d0 Ti.pw-mt_fhi.UPF

ATOMIC_POSITIONS {alat}
  Cu   0.1666666667d0  -0.1178511302d0   0.1178511302d0
...


K_POINTS {automatic}
  8 8 8 1 1 1

CELL_PARAMETERS {alat}
  1.000000000000d0  0.000000000000d0  0.000000000000d0
  0.000000000000d0  -0.471404520791d0  0.000000000000d0
  0.000000000000d0  0.000000000000d0  1.618839606572d0
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