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<p><tt>dear Poonam, <br>
</tt></p>
<p><tt>it would be helpful if you describe the meaning of each term
in the input for those not familiar with POSCAR format..</tt></p>
<p><tt>as for QE this is described, for instance, in
<a class="moz-txt-link-freetext" href="https://www.quantum-espresso.org/Doc/INPUT_PW.html">https://www.quantum-espresso.org/Doc/INPUT_PW.html</a></tt></p>
<p><tt>best</tt></p>
<p><tt>stefano</tt><br>
</p>
<div class="moz-cite-prefix">On 06/05/20 07:13, Poonam Kaushik
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAESGd6=Q0yiQXOKc=o0uTi10NvaiRLAPtTRT813gM2x_=1Knyw@mail.gmail.com">
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<div dir="ltr">Dear all,
<div>I want to convert a POSCAR file into the QE input file. I
would be very grateful if somebody helps or give suggestions.</div>
<div>Fe1 S1 <br>
1.0000000000000000 <br>
5.9487492159093023 -0.0000000000000000
-0.0000000000000000<br>
-2.9743746079546511 5.1517679417117126
0.0000000000000000<br>
-0.0000000000000000 0.0000000000000000
11.7211034581915818<br>
Fe S <br>
12 12<br>
Direct<br>
0.3954866316692124 0.0721204949184797 0.1217724210678790<br>
0.9278795160815250 0.3233661487507409 0.1217724210678790<br>
0.6766338512492591 0.6045133683307876 0.1217724210678790<br>
0.3954866316692124 0.0721204949184797 0.3782275859321179<br>
0.9278795160815250 0.3233661487507409 0.3782275859321179<br>
0.6766338512492591 0.6045133683307876 0.3782275859321179<br>
0.0721204949184797 0.3954866316692124 0.8782275859321180<br>
0.3233661487507409 0.9278795160815250 0.8782275859321180<br>
0.6045133683307876 0.6766338512492591 0.8782275859321180<br>
0.0721204949184797 0.3954866316692124 0.6217724140678820<br>
0.3233661487507409 0.9278795160815250 0.6217724140678820<br>
0.6045133683307876 0.6766338512492591 0.6217724140678820<br>
-0.0000000000000000 -0.0000000000000000 0.0000000000000000<br>
-0.0000000000000000 -0.0000000000000000 0.5000000000000000<br>
0.3333333429999996 0.6666666870000029 0.0251416953082458<br>
0.3333333429999996 0.6666666870000029 0.4748582936917498<br>
0.6666666870000029 0.3333333429999996 0.9748582936917498<br>
0.6666666870000029 0.3333333429999996 0.5251417063082502<br>
0.6643064194527374 0.9999477489745914 0.2500000000000000<br>
0.0000522750254107 0.6643586704781460 0.2500000000000000<br>
0.3356412995218515 0.3356935805472627 0.2500000000000000<br>
0.9999477489745914 0.6643064194527374 0.7500000000000000<br>
0.6643586704781460 0.0000522750254107 0.7500000000000000<br>
0.3356935805472627 0.3356412995218515 0.7500000000000000<br>
</div>
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data-smartmail="gmail_signature">
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<div>Thanks,</div>
<div>Poonam S</div>
<div dir="ltr"><br>
</div>
<div dir="ltr"><br>
</div>
<div dir="ltr"><br>
</div>
<div dir="ltr">-------------------------------------------------------------------------------------------------<br>
</div>
<div dir="ltr">Poonam Sharma
<div>Research Scholar </div>
<div>Department of Physics</div>
<div>Indian Institute of <span>Technology
Bombay</span></div>
<div>
<div>Mumbai - 400076<br>
</div>
India.<br>
</div>
<div><br>
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