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<p>Dear Uttam Paliwal,<br>
</p>
<p>Another approach would be to use simple geometry and to create
the cell by hand. This also helps to understand structures instead
of using some program - which I can only recommend to do once you
need to create more complex structures or have more complicated
materials.</p>
<p>Regards</p>
<p>Thomas<br>
</p>
<br>
<div class="moz-cite-prefix">On 07/25/17 09:24, Jess Wellendorff
wrote:<br>
</div>
<blockquote
cite="mid:df1bae94-4e27-ab39-bd5f-d0b996a4a64f@quantumwise.com"
type="cite">
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charset=windows-1252">
<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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<br>
<pre class="moz-signature" cols="72">--
Jess Wellendorff
Scientific Specialist
QuantumWise A/S
Fruebjergvej 3, Postbox 4
2100 Copenhagen, Denmark
Web: <a moz-do-not-send="true" class="moz-txt-link-abbreviated" href="http://www.quantumwise.com">www.quantumwise.com</a>
Email: <a moz-do-not-send="true" class="moz-txt-link-abbreviated" href="mailto:jess.wellendorff@quantumwise.com">jess.wellendorff@quantumwise.com</a>
Tel: +45 69901888
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<br>
<pre class="moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: <a class="moz-txt-link-abbreviated" href="mailto:thomas.brumme@uni-leipzig.de">thomas.brumme@uni-leipzig.de</a>
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