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<p>This would be a very easy task if you used Virtual NanoLab for
manipulating atomistic structures and setting up your QE input
files:<br>
</p>
<p><a moz-do-not-send="true"
href="http://docs.quantumwise.com/tutorials/espresso.html">http://docs.quantumwise.com/tutorials/espresso.html</a></p>
<p>Regards,</p>
<p>Jess Wellendorff, PhD<br>
</p>
<br>
<div class="moz-cite-prefix">On 07/25/2017 09:18 AM, Uttam Paliwal
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAPHhvSYim_diYzfYrT8cKR6Fni0wXWKcCVdKYMyXNaY6_3G2sg@mail.gmail.com">
<div dir="ltr">Hi
<div>How to construct and imply a 2x2x2 supercell for ibrav=2
i.e. cubic fcc lattice of rock-salt NaCl type structure having
space group 225.<br>
also suggest how to get atomic position for it. My single unit
cell input file is as <br>
<br>
&CONTROL<br>
calculation = 'scf' ,<br>
restart_mode = 'from_scratch' ,<br>
outdir = '/OUT PUT DIR' ,<br>
pseudo_dir = '/TEMP' ,<br>
prefix = 'ppppp' ,<br>
<br>
/<br>
&SYSTEM<br>
ibrav = 2,<br>
celldm(1) = 9.07124,<br>
nat = 2,<br>
ntyp = 2,<br>
ecutwfc = 60.0 ,<br>
ecutrho = 500.0 ,<br>
space_group = 225 ,<br>
/<br>
&ELECTRONS<br>
conv_thr = 1.0d-8 ,<br>
mixing_mode = 'plain' ,<br>
<br>
/<br>
ATOMIC_SPECIES<br>
Cd 112.41100 Cd.pbe-dn-rrkjus_psl.0.3.1.UPF <br>
O 16.00000 O_pbe_v1.2.uspp.F.UPF <br>
ATOMIC_POSITIONS crystal_sg <br>
Cd 0.000000000 0.000000000 0.000000000 <br>
O 0.500000000 0.500000000 0.500000000 <br>
K_POINTS automatic <br>
12 12 12 0 0 0 <br>
<br>
<br>
</div>
</div>
<br>
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<pre class="moz-signature" cols="72">--
Jess Wellendorff
Scientific Specialist
QuantumWise A/S
Fruebjergvej 3, Postbox 4
2100 Copenhagen, Denmark
Web: <a class="moz-txt-link-abbreviated" href="http://www.quantumwise.com">www.quantumwise.com</a>
Email: <a class="moz-txt-link-abbreviated" href="mailto:jess.wellendorff@quantumwise.com">jess.wellendorff@quantumwise.com</a>
Tel: +45 69901888
--</pre>
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