[Pw_forum] Setting up for Doped oxides

[Athena Wisdom]

Dear all,

I'm new to Quantum Espresso and started playing with binary oxides like
TiO2 and ZnO. How can I create cells of doped oxides, such as Al doped ZnO
with a certain atomic % of Al dopants (say 3 %at) in interstitial sites?

I would add the Al pseudopotential to ATOMIC SPECIES, but I am not sure how
to go about creating the lattice for ZnO with 3% interstitial Al atoms....
will this be a cell with 100 atomic positions where 3 are Al atoms? This
sounds really hard to generate, especially when I want to vary the dopant %
from 1-10%...

Will really appreciate any help!!


&CONTROL
  calculation  = "scf",
  prefix       = "ZNO",
/
&SYSTEM
  ibrav=0, celldm(1) =6.330582528, nat=4, ntyp= 2,
  occupations='smearing', smearing='gauss', degauss=0.02,
  ecutwfc =80.0, !better 140
/
&ELECTRONS
  mixing_mode='plain'
  mixing_beta = 0.5,
  startingwfc='random',
  conv_thr =  1.0d-8
/
CELL_PARAMETERS alat
  1.55820896     0.00000000     0.00000000
  0.00000000     0.86602540     -0.50000000
  0.00000000     0.00000000     1.00000000
ATOMIC_SPECIES
  Zn 65.409  Zn.pbe-d-hgh.UPF
  O  15.999  O.pbe-hgh.UPF
ATOMIC_POSITIONS
Zn       2.010975287   0.487933254  -0.051360548
Zn       1.234717421   0.199473387   0.448322227
O        1.051679030   0.488287222  -0.051814333
O        1.830251369   0.199830262   0.448810714
K_POINTS (automatic)
2 2 2 0 0 0
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