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<div class="">Dear Siebe and Quantum Espresso friends,</div>
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<div class="">According to me, the tag A in &SYSTEM has a different meaning.</div>
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<div class="">See:</div>
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<div class=""><a href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm231" class="">https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm231</a></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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Researcher Electrocatalysis SCT</div>
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VITO NV | Boeretang 200 | 2400 Mol</div>
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Phone:+32(0)14335263 Mobile:+32(0)492182073 </div>
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<blockquote type="cite" class="">
<div class="">On 8 Oct 2019, at 17:07, Siebe Vanlommel <<a href="mailto:Siebe.Vanlommel@UGent.be" class="">Siebe.Vanlommel@UGent.be</a>> wrote:</div>
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Hi all,</div>
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I am trying to figure out whether there is a way to scale all three unit cell vectors at once in QE using pw.x. In my input file, I am using the CELL_PARAMETERS card (in units of Angstrom) to specify a unit cell. This (<a href="https://www.mail-archive.com/users@lists.quantum-espresso.org/msg19387.html" class="">https://www.mail-archive.com/users@lists.quantum-espresso.org/msg19387.html</a>)
old post seems to suggest that the 'A' parameter in the &SYSTEM section acts as a scaling parameter if 'ibrav==0' and the CELL_PARAMETERS card is used to specify the lattice. I take this to mean that each lattice vector is multiplied by *A, where A is a dimensionless
number. However, QE complains that:</div>
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"<span class="">Error in routine cell_base_init (2):<br class="">
</span><span class=""> lattice parameter specified twice"</span></div>
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I've tried specifying the atomic positions in 'crystal' (fractional) coordinates and in Angstroms but to no use. Input file is attached below. I'm using QE version 6.4.1.</div>
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<span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;" class="">Is the interpretation of A as a scaling parameter with these settings deprecated, or am I missing something?</span></div>
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<span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;" class="">Thanks in advance,</span></div>
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<span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;" class="">Siebe</span></div>
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</span></div>
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<span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;" class="">input file:</span></div>
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<span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;" class=""><br class="">
</span></div>
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<span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;" class=""><span style="font-family: "Courier New", monospace;" class=""> &CONTROL</span><span class=""><br class="">
</span></span></div>
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<span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;" class="">
<div dir="ltr" style="text-align: left;" class=""><span style="font-family: "Courier New", monospace;" class=""> title = 'cha' ,</span><br class="">
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<div dir="ltr" style="text-align: left;" class=""><span style="font-family: "Courier New", monospace;" class=""> calculation = 'scf' ,</span><br class="">
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<div dir="ltr" style="text-align: left;" class=""><span style="font-family: "Courier New", monospace;" class=""> wf_collect = .true. ,</span><br class="">
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<div dir="ltr" style="text-align: left;" class=""><span style="font-family: "Courier New", monospace;" class=""> etot_conv_thr = 1.0D-6 ,</span><br class="">
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<div dir="ltr" style="text-align: left;" class=""><span style="font-family: "Courier New", monospace;" class=""> /</span><br class="">
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<div dir="ltr" style="text-align: left;" class=""><span style="font-family: "Courier New", monospace;" class=""> &SYSTEM</span><br class="">
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<div dir="ltr" style="text-align: left;" class=""><span style="font-family: "Courier New", monospace;" class=""> ibrav = 0,</span><br class="">
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<div dir="ltr" style="text-align: left;" class=""><span style="font-family: "Courier New", monospace;" class=""> A = 1.2,</span><br class="">
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<div dir="ltr" style="text-align: left;" class=""><span style="font-family: "Courier New", monospace;" class=""> nat = 108,</span><br class="">
</div>
<div dir="ltr" style="text-align: left;" class=""><span style="font-family: "Courier New", monospace;" class=""> ntyp = 2,</span><br class="">
</div>
<div dir="ltr" style="text-align: left;" class=""><span style="font-family: "Courier New", monospace;" class=""> ecutwfc = 100 ,</span><br class="">
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<div dir="ltr" style="text-align: left;" class=""><span style="font-family: "Courier New", monospace;" class=""> nosym = .true. ,</span><br class="">
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<div dir="ltr" style="text-align: left;" class=""><span style="font-family: "Courier New", monospace;" class=""> /</span><br class="">
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<div dir="ltr" style="text-align: left;" class=""><span style="font-family: "Courier New", monospace;" class=""> &ELECTRONS</span><br class="">
</div>
<div dir="ltr" style="text-align: left;" class=""><span style="font-family: "Courier New", monospace;" class=""> scf_must_converge = .true. ,</span><br class="">
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<div dir="ltr" style="text-align: left;" class=""><span style="font-family: "Courier New", monospace;" class=""> /</span><br class="">
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<div dir="ltr" style="text-align: left;" class=""><span style="font-family: "Courier New", monospace;" class="">CELL_PARAMETERS angstrom</span><br class="">
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<div dir="ltr" style="text-align: left;" class=""><span style="font-family: "Courier New", monospace;" class=""> 13.738516409 -0.000070574 0.000007978</span><br class="">
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<div dir="ltr" style="text-align: left;" class=""><span style="font-family: "Courier New", monospace;" class=""> -6.869319180 11.897869408 -0.000009602</span><br class="">
</div>
<div dir="ltr" style="text-align: left;" class=""><span style="font-family: "Courier New", monospace;" class=""> 0.000010055 -0.000007302 14.715552482</span><br class="">
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<div dir="ltr" style="text-align: left;" class=""><span style="font-family: "Courier New", monospace;" class="">ATOMIC_SPECIES</span><br class="">
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<div dir="ltr" style="text-align: left;" class=""><span style="font-family: "Courier New", monospace;" class=""> O 15.99940 O.pbe-rrkjus.UPF</span><br class="">
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<div dir="ltr" style="text-align: left;" class=""><span style="font-family: "Courier New", monospace;" class=""> Si 28.08551 Si.pbe-rrkj.UPF</span><br class="">
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<div dir="ltr" style="text-align: left;" class=""><span style="font-family: "Courier New", monospace;" class="">ATOMIC_POSITIONS crystal</span><br class="">
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<div dir="ltr" style="text-align: left;" class=""><span style="font-family: "Courier New", monospace;" class="">O 0.901932010 0.098069851 0.126854702</span><br class="">
</div>
<div dir="ltr" style="text-align: left;" class=""><span style="font-family: "Courier New", monospace;" class="">O 0.098068745 0.901933544 0.873144107</span><br class="">
</div>
<div dir="ltr" style="text-align: left;" class=""><span style="font-family: "Courier New", monospace;" class="">O 0.901940529 0.803877937 0.126862649</span><br class="">
</div>
<div dir="ltr" style="text-align: left;" class=""><span style="font-family: "Courier New", monospace;" class="">O 0.098062465 0.196127742 0.873139246</span><br class="">
</div>
<div dir="ltr" style="text-align: left;" class=""><span style="font-family: "Courier New", monospace;" class="">(...)</span></div>
</span></div>
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<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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; float: none; display: inline !important;" class="">users
mailing list<span class="Apple-converted-space"> </span></span><a href="mailto:users@lists.quantum-espresso.org" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">users@lists.quantum-espresso.org</a><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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;" class="">
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div>
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<font color="#999999" size="-2" face="Arial, Helvetica, sans-serif">Indien u VITO Mol bezoekt, hou aub er dan rekening mee dat de hoofdingang voortaan enkel bereikbaar is vanuit de richting Dessel-Retie, niet vanuit richting Mol, zie
<a href="http://www.vito.be/route">vito.be/route.</a><br>
If you plan to visit VITO at Mol, then please note that the main entrance can only be reached coming from Dessel-Retie and no longer coming from Mol, see
<a href="http://www.vito.be/en/contact/locations">vito.be/en/contact/locations.</a><br>
</font><font color="#999999" size="-2" face="Arial, Helvetica, sans-serif">VITO Disclaimer:
<a href="http://www.vito.be/e-maildisclaimer"><font color="#999999">http://www.vito.be/e-maildisclaimer</font></a></font>
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