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Hi,
<div class="">If you don’t want to run from the command line, or don’t want to install code, you can also use directly the web tool "Quantum ESPRESSO input generator" that we have published on the Materials Cloud:</div>
<div class=""><a href="https://www.materialscloud.org/work/tools/qeinputgenerator" class="">https://www.materialscloud.org/work/tools/qeinputgenerator</a></div>
<div class=""><br class="">
</div>
<div class="">We have already interfaced it with the ASE parser to read VASP POSCAR files. </div>
<div class=""><br class="">
</div>
<div class="">In addition to providing you the QE input, the input generator will also suggest you good initial parameters and pseudos for your simulation - we have tested them, but please provide feedback as indicated on the page if you feel the suggested
values for pseudos and cutoffs (from the <a href="https://www.materialscloud.org/discover/sssp/" class="">SSSP</a>), k-points, smearing, starting magnetisation … are not optimal.</div>
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<div class="">Best,</div>
<div class="">Giovanni</div>
<div class=""><br class="">
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-- <br class="">
Giovanni Pizzi<br class="">
Theory and Simulation of Materials and MARVEL, EPFL<br class="">
<a href="http://people.epfl.ch/giovanni.pizzi" class="">http://people.epfl.ch/giovanni.pizzi</a><br class="">
http://nccr-marvel.ch/en/people/profile/giovanni-pizzi</div>
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<blockquote type="cite" class="">
<div class="">On 6 May 2020, at 11:29, Hongyi Zhao <<a href="mailto:hongyi.zhao@gmail.com" class="">hongyi.zhao@gmail.com</a>> wrote:</div>
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<div dir="ltr" class="gmail_attr">Offermans Willem <<a href="mailto:willem.offermans@vito.be" class="">willem.offermans@vito.be</a>> 于2020年5月6日周三 下午3:44写道：<br class="">
</div>
<blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;">
<div style="overflow-wrap: break-word;" class="">Hi Poonam Sharma and QE friends,
<div class=""><br class="">
</div>
<div class="">You might consider using ASE (<a href="https://wiki.fysik.dtu.dk/ase/" target="_blank" class="">https://wiki.fysik.dtu.dk/ase/</a>) for this.</div>
<div class=""><br class="">
</div>
<div class="">From the top of my head:</div>
<div class=""><br class="">
</div>
<div class="">ase convert -i vasp -o espresso POSCAR system.pwi </div>
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</blockquote>
<div class=""><br class="">
</div>
<div class="">It's used as follows, say for printing on stdout:</div>
<div class=""><br class="">
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<div class="">$ ase convert -i vasp -o espresso-in FeS.POSCAR -</div>
<div class=""> </div>
<div class="">Regards<br class="">
</div>
<blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;">
<div style="overflow-wrap: break-word;" class="">
<div class=""><br class="">
</div>
<div class="">or something similar.</div>
<div class=""><br class="">
</div>
<div class="">Try at least the following commands for information:</div>
<div class=""><br class="">
</div>
<div class="">ase convert --help</div>
<div class=""><br class="">
</div>
<div class="">ase info --formats</div>
<div class=""> </div>
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Met vriendelijke groeten,</div>
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Mit freundlichen Grüßen,</div>
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With kind regards,</div>
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Willem Offermans</div>
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<blockquote type="cite" class="">
<div class="">On 6 May 2020, at 07:13, Poonam Kaushik <<a href="mailto:poonamkaushik40@gmail.com" target="_blank" class="">poonamkaushik40@gmail.com</a>> wrote:</div>
<br class="">
<div class="">
<div dir="ltr" class="">Dear all,
<div class="">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 class="">Fe1 S1 <br class="">
1.0000000000000000 <span class="Apple-converted-space"> </span><br class="">
5.9487492159093023 -0.0000000000000000 -0.0000000000000000<br class="">
-2.9743746079546511 5.1517679417117126 0.0000000000000000<br class="">
-0.0000000000000000 0.0000000000000000 11.7211034581915818<br class="">
Fe S<span class="Apple-converted-space"> </span><br class="">
12 12<br class="">
Direct<br class="">
0.3954866316692124 0.0721204949184797 0.1217724210678790<br class="">
0.9278795160815250 0.3233661487507409 0.1217724210678790<br class="">
0.6766338512492591 0.6045133683307876 0.1217724210678790<br class="">
0.3954866316692124 0.0721204949184797 0.3782275859321179<br class="">
0.9278795160815250 0.3233661487507409 0.3782275859321179<br class="">
0.6766338512492591 0.6045133683307876 0.3782275859321179<br class="">
0.0721204949184797 0.3954866316692124 0.8782275859321180<br class="">
0.3233661487507409 0.9278795160815250 0.8782275859321180<br class="">
0.6045133683307876 0.6766338512492591 0.8782275859321180<br class="">
0.0721204949184797 0.3954866316692124 0.6217724140678820<br class="">
0.3233661487507409 0.9278795160815250 0.6217724140678820<br class="">
0.6045133683307876 0.6766338512492591 0.6217724140678820<br class="">
-0.0000000000000000 -0.0000000000000000 0.0000000000000000<br class="">
-0.0000000000000000 -0.0000000000000000 0.5000000000000000<br class="">
0.3333333429999996 0.6666666870000029 0.0251416953082458<br class="">
0.3333333429999996 0.6666666870000029 0.4748582936917498<br class="">
0.6666666870000029 0.3333333429999996 0.9748582936917498<br class="">
0.6666666870000029 0.3333333429999996 0.5251417063082502<br class="">
0.6643064194527374 0.9999477489745914 0.2500000000000000<br class="">
0.0000522750254107 0.6643586704781460 0.2500000000000000<br class="">
0.3356412995218515 0.3356935805472627 0.2500000000000000<br class="">
0.9999477489745914 0.6643064194527374 0.7500000000000000<br class="">
0.6643586704781460 0.0000522750254107 0.7500000000000000<br class="">
0.3356935805472627 0.3356412995218515 0.7500000000000000<br class="">
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<div dir="ltr" class="">
<div dir="ltr" class="">
<div dir="ltr" class="">
<div class="">Thanks,</div>
<div class="">Poonam S</div>
<div dir="ltr" class=""><br class="">
</div>
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</div>
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</div>
<div dir="ltr" class="">-------------------------------------------------------------------------------------------------<br class="">
</div>
<div dir="ltr" class="">Poonam Sharma
<div class="">Research Scholar </div>
<div class="">Department of Physics</div>
<div class="">Indian Institute of<span class="Apple-converted-space"> </span><span class="">Technology Bombay</span></div>
<div class="">
<div class="">Mumbai - 400076<br class="">
</div>
India.<br class="">
</div>
<div class=""><br class="">
</div>
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--<span class="Apple-converted-space"> </span><br class="">
<div dir="ltr" class="gmail_signature">Hongyi Zhao <<a href="mailto:hongyi.zhao@gmail.com" target="_blank" class="">hongyi.zhao@gmail.com</a>><br class="">
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