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<div id="Signature">Dear QE Users,<br>
<br>
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?<br>
<br>
kind regards<br>
Habib<br>
..........................<br>
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<div><br>
&CONTROL<br>
calculation='relax',<br>
outdir='.',<br>
prefix='calc',<br>
pseudo_dir='$PSEUDO_DIR',<br>
verbosity='low',<br>
tstress=.false.,<br>
tprnfor=.false.,<br>
/<br>
<br>
&SYSTEM<br>
ibrav=0,<br>
celldm(1)=40.5104312083d0,<br>
nat=54,<br>
ntyp=2,<br>
ecutwfc=60.0d0,<br>
ecutrho=500.0d0,<br>
input_dft='PBE',<br>
occupations='fixed',<br>
nosym=.true.,<br>
assume_isolated='mt',<br>
/<br>
<br>
&ELECTRONS<br>
diagonalization='david',<br>
conv_thr=1d-06,<br>
mixing_mode='plain',<br>
mixing_beta=0.700d0,<br>
/<br>
<br>
ATOMIC_SPECIES<br>
O 15.999400d0 O.pbe-hgh.UPF<br>
Sn 118.710000d0 Sn.pbe-hgh.UPF<br>
<br>
ATOMIC_POSITIONS {alat}<br>
Sn 0.1898569109d0 0.1898569109d0 0.2057171933d0<br>
Sn 0.3003657614d0 0.3003657614d0 0.2800389435d0<br>
O 0.2575988363d0 0.2575988363d0 0.2057171933d0<br>
O 0.3431326866d0 0.3431326866d0 0.2057171933d0<br>
O 0.3681076868d0 0.2326238360d0 0.2800389435d0<br>
O 0.2326238360d0 0.3681076868d0 0.2800389435d0<br>
Sn 0.4108746120d0 0.1898569109d0 0.2057171933d0<br>
Sn 0.5213834626d0 0.3003657614d0 0.2800389435d0<br>
O 0.4786165374d0 0.2575988363d0 0.2057171933d0<br>
O 0.5641503878d0 0.3431326866d0 0.2057171933d0<br>
O 0.5891253880d0 0.2326238360d0 0.2800389435d0<br>
O 0.4536415372d0 0.3681076868d0 0.2800389435d0<br>
Sn 0.6318923132d0 0.1898569109d0 0.2057171933d0<br>
Sn 0.7424011637d0 0.3003657614d0 0.2800389435d0<br>
O 0.6996342386d0 0.2575988363d0 0.2057171933d0<br>
O 0.7851680889d0 0.3431326866d0 0.2057171933d0<br>
O 0.8101430891d0 0.2326238360d0 0.2800389435d0<br>
O 0.6746592383d0 0.3681076868d0 0.2800389435d0<br>
Sn 0.1898569109d0 0.4108746120d0 0.2057171933d0<br>
Sn 0.3003657614d0 0.5213834626d0 0.2800389435d0<br>
O 0.2575988363d0 0.4786165374d0 0.2057171933d0<br>
O 0.3431326866d0 0.5641503878d0 0.2057171933d0<br>
O 0.3681076868d0 0.4536415372d0 0.2800389435d0<br>
O 0.2326238360d0 0.5891253880d0 0.2800389435d0<br>
Sn 0.4108746120d0 0.4108746120d0 0.2057171933d0<br>
Sn 0.5213834626d0 0.5213834626d0 0.2800389435d0<br>
O 0.4786165374d0 0.4786165374d0 0.2057171933d0<br>
O 0.5641503878d0 0.5641503878d0 0.2057171933d0<br>
O 0.5891253880d0 0.4536415372d0 0.2800389435d0<br>
O 0.4536415372d0 0.5891253880d0 0.2800389435d0<br>
Sn 0.6318923132d0 0.4108746120d0 0.2057171933d0<br>
Sn 0.7424011637d0 0.5213834626d0 0.2800389435d0<br>
O 0.6996342386d0 0.4786165374d0 0.2057171933d0<br>
O 0.7851680889d0 0.5641503878d0 0.2057171933d0<br>
O 0.8101430891d0 0.4536415372d0 0.2800389435d0<br>
O 0.6746592383d0 0.5891253880d0 0.2800389435d0<br>
Sn 0.1898569109d0 0.6318923132d0 0.2057171933d0<br>
Sn 0.3003657614d0 0.7424011637d0 0.2800389435d0<br>
O 0.2575988363d0 0.6996342386d0 0.2057171933d0<br>
O 0.3431326866d0 0.7851680889d0 0.2057171933d0<br>
O 0.3681076868d0 0.6746592383d0 0.2800389435d0<br>
O 0.2326238360d0 0.8101430891d0 0.2800389435d0<br>
Sn 0.4108746120d0 0.6318923132d0 0.2057171933d0<br>
Sn 0.5213834626d0 0.7424011637d0 0.2800389435d0<br>
O 0.4786165374d0 0.6996342386d0 0.2057171933d0<br>
O 0.5641503878d0 0.7851680889d0 0.2057171933d0<br>
O 0.5891253880d0 0.6746592383d0 0.2800389435d0<br>
O 0.4536415372d0 0.8101430891d0 0.2800389435d0<br>
Sn 0.6318923132d0 0.6318923132d0 0.2057171933d0<br>
Sn 0.7424011637d0 0.7424011637d0 0.2800389435d0<br>
O 0.6996342386d0 0.6996342386d0 0.2057171933d0<br>
O 0.7851680889d0 0.7851680889d0 0.2057171933d0<br>
O 0.8101430891d0 0.6746592383d0 0.2800389435d0<br>
O 0.6746592383d0 0.8101430891d0 0.2800389435d0<br>
<br>
K_POINTS {gamma}<br>
<br>
<br>
CELL_PARAMETERS {alat}<br>
1.000000000000d0 0.000000000000d0 0.000000000000d0<br>
0.000000000000d0 1.000000000000d0 0.000000000000d0<br>
0.000000000000d0 0.000000000000d0 0.485756136868d0</div>
<br>
<br>
Kind Regards</font>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif"><font face="Cambria, serif" color="#ff00ff" size="4"><i>Habib Ullah</i></font></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif"><span style="font-size:12pt; color:rgb(0,176,240); background-color:rgb(255,255,255)"><font face="Cambria, serif">Ph.D Student in Renewable Energy,</font></span></div>
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<font size="2"><span style="font-size:11pt"><font face="Cambria, serif" color="#00B0F0" size="3"><span style="font-size:12pt">Environment and Sustainability Institute,</span></font></span></font></div>
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<font size="2"><span style="font-size:11pt"><font face="Cambria, serif" color="#00B0F0" size="3"><span style="font-size:12pt">College of Engineering, Mathematics and Physical Science,</span></font></span></font></div>
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<font size="2"><span style="font-size:11pt"><font face="Cambria, serif" color="#00B0F0" size="3"><span style="font-size:12pt">University of Exeter,</span></font></span></font></div>
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<font size="2"><span style="font-size:11pt"><font face="Cambria, serif" color="#00B0F0" size="3"><span style="font-size:12pt">Penryn Campus, Penryn, TR10 9FE, UK</span></font></span></font></div>
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<font face="Cambria, serif" size="2"><span style="font-size:11pt"><font color="#00B0F0" size="3"><span style="font-size:12pt">Phone; +44 (0) 1326259467</span></font></span></font><font face="Cambria, serif" size="2"><span style="font-size:11pt"><font color="#00B0F0" size="3"><span style="font-size:12pt"><br>
Phone +44 (0) 7767153104</span></font></span></font></div>
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<font face="Cambria, serif" size="2"><span style="font-size:11pt"><font color="#00B0F0" size="3"><span style="font-size:12pt">Email; hu203@exeter.ac.uk</span></font><font size="3"><span style="font-size:12pt"> </span></font><font color="#00B0F0" size="3"><span style="font-size:12pt"> </span></font></span></font></div>
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<font style="color:rgb(33,33,33); font-size:15px" face="Cambria, serif" size="2"><span style="font-size:11pt"><font color="#00B0F0" size="3"><span style="font-size:12pt">web; </span></font></span></font><font face="Cambria, serif" color="#00b0f0">http://emps.exeter.ac.uk/renewable-energy/staff/hu203</font></div>
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