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; [email protected]
web; http://emps.exeter.ac.uk/renewable-energy/staff/hu203
https://scholar.google.com/citations?hl=en&user=eZig2dcAAAAJ
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