<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div class="">Dear Poonam,</div><div class=""><br class=""></div>this POSCAR section<div class=""><blockquote type="cite" class=""><div dir="ltr" class=""><div class=""> 1.0000000000000000 <br class=""> 5.9487492159093023 -0.0000000000000000 -0.0000000000000000<br class=""> -2.9743746079546511 5.1517679417117126 0.0000000000000000<br class=""> -0.0000000000000000 0.0000000000000000 11.7211034581915818</div></div></blockquote>means that the cell parameters are in Angstrom.</div><div class="">So, it can be translated into QE input directives as:</div><div class="">CELL_PARAMETERS { angstrom }</div><div class=""> 5.9487492159093023 -0.0000000000000000 -0.0000000000000000<br class=""> -2.9743746079546511 5.1517679417117126 0.0000000000000000<br class=""> -0.0000000000000000 0.0000000000000000 11.7211034581915818</div><div class=""><br class=""></div><div class="">You can explore whether it is better to use, in place of the CELL_PARAMETERS card,</div><div class="">the variables designed to build up the crystal unit cell, that is, ibrav, a, b, c, cosAB, cosAC, cosBC .</div><div class=""><br class=""></div><div class="">As far as the atomic positions are concerned, POSCAR “Direct” means crystal coordinates,</div><div class="">as such you should add to the QE input file a card</div><div class="">ATOMIC_POSITIONS { crystal }</div><div class=""><br class=""></div><div class="">followed by the list of the atomic coordinates, as in the POSCAR. However, QE requires each atomic coordinate </div><div class="">triplet (xat, yat, zat) be preceded by its atomic symbol. In your POSCAR the first 12 atoms are Fe, the next 12 S,</div><div class="">so you will have 12 lines looking like</div><div class="">Fe x y z</div><div class="">and 12 lines looking like</div><div class="">S x y z</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">Of course, this is the “translation” of the only POSCAR file. You then need to build up all the rest of the QE input file,</div><div class="">concerning the CONTROL, SYSTEM and ELECTRONS name lists, as well as the ATOMIC_SPECIES card. For these,</div><div class="">you might refer to the QE user guide and to the many examples included therein.</div><div class=""><br class=""></div><div class="">Giovanni<br class=""><div class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">-- <br class=""><br class="">Giovanni Cantele, PhD</span></div><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy</span></div><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class=""><a href="mailto:giovanni.cantele@spin.cnr.it" class="">e-mail: giovanni.cantele@spin.cnr.it</a></span></div><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""> <a href="mailto:gcantele@gmail.com" class="">gcantele@gmail.com</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class="">Web page:<span class="Apple-converted-space"> </span></span><a href="https://sites.google.com/view/giovanni-cantele" class="">https://sites.google.com/view/giovanni-cantele</a></div></div></div></div>
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<div><br class=""><blockquote type="cite" class=""><div class="">On 6 May 2020, at 07:13, Poonam Kaushik <<a href="mailto:poonamkaushik40@gmail.com" class="">poonamkaushik40@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><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 <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 <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=""></div><div class=""><div class=""><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr" class=""><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><div dir="ltr" class=""><br class=""></div><div dir="ltr" class=""><br class=""></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="">Technology Bombay</span></div><div class=""><div class="">Mumbai - 400076<br class=""></div>India.<br class=""></div><div class=""><br class=""></div></div></div></div></div></div></div></div></div></div>
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