<div dir="ltr"><div dir="ltr"><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Offermans Willem <<a href="mailto:willem.offermans@vito.be">willem.offermans@vito.be</a>> 于2020年5月6日周三 下午3:44写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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Hi Poonam Sharma and QE friends,
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<div>You might consider using ASE (<a href="https://wiki.fysik.dtu.dk/ase/" target="_blank">https://wiki.fysik.dtu.dk/ase/</a>) for this.</div>
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<div>From the top of my head:</div>
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<div>ase convert -i vasp -o espresso POSCAR system.pwi </div></div></blockquote><div><br></div><div>It's used as follows, say for printing on stdout:</div><div><br></div><div>$ ase convert -i vasp -o espresso-in FeS.POSCAR -</div><div> </div><div>Regards<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div style="overflow-wrap: break-word;">
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<div>or something similar.</div>
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<div>Try at least the following commands for information:</div>
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<div>ase convert --help</div>
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<div>ase info --formats</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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<div>On 6 May 2020, at 07:13, Poonam Kaushik <<a href="mailto:poonamkaushik40@gmail.com" target="_blank">poonamkaushik40@gmail.com</a>> wrote:</div>
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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>
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<div>Thanks,</div>
<div>Poonam S</div>
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<div dir="ltr">-------------------------------------------------------------------------------------------------<br>
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<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>
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