[Pw_forum] Simulations for Metal Oxides Clusters

[Ullah, Habib]

Dear QE Users,

I want to do simulations for isolated molecules and metal Oxides cluester with QE. I searched the forum but could not found the exact answer wheather my below input is correct for this type of simulations or not? Anyone, knows about cluster type simulations not PBC?

kind regards
Habib
..........................

&CONTROL
  calculation='relax',
  outdir='.',
  prefix='calc',
  pseudo_dir='$PSEUDO_DIR',
  verbosity='low',
  tstress=.false.,
  tprnfor=.false.,
/

&SYSTEM
  ibrav=0,
  celldm(1)=40.5104312083d0,
  nat=54,
  ntyp=2,
  ecutwfc=60.0d0,
  ecutrho=500.0d0,
  input_dft='PBE',
  occupations='fixed',
  nosym=.true.,
  assume_isolated='mt',
/

&ELECTRONS
  diagonalization='david',
  conv_thr=1d-06,
  mixing_mode='plain',
  mixing_beta=0.700d0,
/

ATOMIC_SPECIES
  O 15.999400d0 O.pbe-hgh.UPF
  Sn 118.710000d0 Sn.pbe-hgh.UPF

ATOMIC_POSITIONS {alat}
  Sn   0.1898569109d0   0.1898569109d0   0.2057171933d0
  Sn   0.3003657614d0   0.3003657614d0   0.2800389435d0
  O    0.2575988363d0   0.2575988363d0   0.2057171933d0
  O    0.3431326866d0   0.3431326866d0   0.2057171933d0
  O    0.3681076868d0   0.2326238360d0   0.2800389435d0
  O    0.2326238360d0   0.3681076868d0   0.2800389435d0
  Sn   0.4108746120d0   0.1898569109d0   0.2057171933d0
  Sn   0.5213834626d0   0.3003657614d0   0.2800389435d0
  O    0.4786165374d0   0.2575988363d0   0.2057171933d0
  O    0.5641503878d0   0.3431326866d0   0.2057171933d0
  O    0.5891253880d0   0.2326238360d0   0.2800389435d0
  O    0.4536415372d0   0.3681076868d0   0.2800389435d0
  Sn   0.6318923132d0   0.1898569109d0   0.2057171933d0
  Sn   0.7424011637d0   0.3003657614d0   0.2800389435d0
  O    0.6996342386d0   0.2575988363d0   0.2057171933d0
  O    0.7851680889d0   0.3431326866d0   0.2057171933d0
  O    0.8101430891d0   0.2326238360d0   0.2800389435d0
  O    0.6746592383d0   0.3681076868d0   0.2800389435d0
  Sn   0.1898569109d0   0.4108746120d0   0.2057171933d0
  Sn   0.3003657614d0   0.5213834626d0   0.2800389435d0
  O    0.2575988363d0   0.4786165374d0   0.2057171933d0
  O    0.3431326866d0   0.5641503878d0   0.2057171933d0
  O    0.3681076868d0   0.4536415372d0   0.2800389435d0
  O    0.2326238360d0   0.5891253880d0   0.2800389435d0
  Sn   0.4108746120d0   0.4108746120d0   0.2057171933d0
  Sn   0.5213834626d0   0.5213834626d0   0.2800389435d0
  O    0.4786165374d0   0.4786165374d0   0.2057171933d0
  O    0.5641503878d0   0.5641503878d0   0.2057171933d0
  O    0.5891253880d0   0.4536415372d0   0.2800389435d0
  O    0.4536415372d0   0.5891253880d0   0.2800389435d0
  Sn   0.6318923132d0   0.4108746120d0   0.2057171933d0
  Sn   0.7424011637d0   0.5213834626d0   0.2800389435d0
  O    0.6996342386d0   0.4786165374d0   0.2057171933d0
  O    0.7851680889d0   0.5641503878d0   0.2057171933d0
  O    0.8101430891d0   0.4536415372d0   0.2800389435d0
  O    0.6746592383d0   0.5891253880d0   0.2800389435d0
  Sn   0.1898569109d0   0.6318923132d0   0.2057171933d0
  Sn   0.3003657614d0   0.7424011637d0   0.2800389435d0
  O    0.2575988363d0   0.6996342386d0   0.2057171933d0
  O    0.3431326866d0   0.7851680889d0   0.2057171933d0
  O    0.3681076868d0   0.6746592383d0   0.2800389435d0
  O    0.2326238360d0   0.8101430891d0   0.2800389435d0
  Sn   0.4108746120d0   0.6318923132d0   0.2057171933d0
  Sn   0.5213834626d0   0.7424011637d0   0.2800389435d0
  O    0.4786165374d0   0.6996342386d0   0.2057171933d0
  O    0.5641503878d0   0.7851680889d0   0.2057171933d0
  O    0.5891253880d0   0.6746592383d0   0.2800389435d0
  O    0.4536415372d0   0.8101430891d0   0.2800389435d0
  Sn   0.6318923132d0   0.6318923132d0   0.2057171933d0
  Sn   0.7424011637d0   0.7424011637d0   0.2800389435d0
  O    0.6996342386d0   0.6996342386d0   0.2057171933d0
  O    0.7851680889d0   0.7851680889d0   0.2057171933d0
  O    0.8101430891d0   0.6746592383d0   0.2800389435d0
  O    0.6746592383d0   0.8101430891d0   0.2800389435d0

K_POINTS {gamma}


CELL_PARAMETERS {alat}
  1.000000000000d0  0.000000000000d0  0.000000000000d0
  0.000000000000d0  1.000000000000d0  0.000000000000d0
  0.000000000000d0  0.000000000000d0  0.485756136868d0


Kind Regards
Habib Ullah
Ph.D Student in Renewable Energy,
Environment and Sustainability Institute,
College of Engineering, Mathematics and Physical Science,
University of Exeter,
Penryn Campus, Penryn, TR10 9FE, UK
Phone; +44 (0) 1326259467
Phone +44 (0) 7767153104
Email; hu203 at exeter.ac.uk
web; http://emps.exeter.ac.uk/renewable-energy/staff/hu203
https://scholar.google.com/citations?hl=en&user=eZig2dcAAAAJ

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