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Dear Willem and others,</div>
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As far as I could infer from the guide alone, that seems to be true. However, I don't understand from the documentation how the A tag is then used if the CELL_PARAMETERS section is provided. From the examples I have tried out, the A tag seems to be simply incompatible
with CELL_PARAMETERS as the error persists.</div>
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Any references or documentation on what the A tag actually does would be more than welcome as I cannot infer it from the official documentation</div>
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Also: any obvious solution to scale the system (either scaling the lattice or even enforcing the volume) is very much appreciated. Editing the structural input parameters is somewhat tedious if this has to be done many times for the same system (e.g. in order
to collect E(V) data for an equation of state). </div>
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Thanks,</div>
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Siebe</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Offermans Willem <willem.offermans@vito.be><br>
<b>Sent:</b> 08 October 2019 17:24<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Scaling factor for</font>
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<div class="">Dear Siebe and Quantum Espresso friends,</div>
<div class=""><br class="">
</div>
<div class="">According to me, the tag A in &SYSTEM has a different meaning.</div>
<div class=""><br class="">
</div>
<div class="">See:</div>
<div class=""><br class="">
</div>
<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>
<div class=""><br 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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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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<a href="mailto:Willem.Offermans@Vito.be" class="">Willem.Offermans@Vito.be</a></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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<br class="">
</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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<span class=""><br class="">
</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></div>
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<span class="" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt">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 class="" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt"><br class="">
</span></div>
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<span class="" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt">Thanks in advance,</span></div>
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<span class="" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt">Siebe</span></div>
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<span class="" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt"><br class="">
</span></div>
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<span class="" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt">input file:</span></div>
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</span></div>
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<span class="" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt"><span class="" style="font-family:"Courier New",monospace"> &CONTROL</span><span class=""><br class="">
</span></span></div>
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<span class="" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt">
<div dir="ltr" class="" style="text-align:left"><span class="" style="font-family:"Courier New",monospace"> title = 'cha' ,</span><br class="">
</div>
<div dir="ltr" class="" style="text-align:left"><span class="" style="font-family:"Courier New",monospace"> calculation = 'scf' ,</span><br class="">
</div>
<div dir="ltr" class="" style="text-align:left"><span class="" style="font-family:"Courier New",monospace"> wf_collect = .true. ,</span><br class="">
</div>
<div dir="ltr" class="" style="text-align:left"><span class="" style="font-family:"Courier New",monospace"> etot_conv_thr = 1.0D-6 ,</span><br class="">
</div>
<div dir="ltr" class="" style="text-align:left"><span class="" style="font-family:"Courier New",monospace"> /</span><br class="">
</div>
<div dir="ltr" class="" style="text-align:left"><span class="" style="font-family:"Courier New",monospace"> &SYSTEM</span><br class="">
</div>
<div dir="ltr" class="" style="text-align:left"><span class="" style="font-family:"Courier New",monospace"> ibrav = 0,</span><br class="">
</div>
<div dir="ltr" class="" style="text-align:left"><span class="" style="font-family:"Courier New",monospace"> A = 1.2,</span><br class="">
</div>
<div dir="ltr" class="" style="text-align:left"><span class="" style="font-family:"Courier New",monospace"> nat = 108,</span><br class="">
</div>
<div dir="ltr" class="" style="text-align:left"><span class="" style="font-family:"Courier New",monospace"> ntyp = 2,</span><br class="">
</div>
<div dir="ltr" class="" style="text-align:left"><span class="" style="font-family:"Courier New",monospace"> ecutwfc = 100 ,</span><br class="">
</div>
<div dir="ltr" class="" style="text-align:left"><span class="" style="font-family:"Courier New",monospace"> nosym = .true. ,</span><br class="">
</div>
<div dir="ltr" class="" style="text-align:left"><span class="" style="font-family:"Courier New",monospace"> /</span><br class="">
</div>
<div dir="ltr" class="" style="text-align:left"><span class="" style="font-family:"Courier New",monospace"> &ELECTRONS</span><br class="">
</div>
<div dir="ltr" class="" style="text-align:left"><span class="" style="font-family:"Courier New",monospace"> scf_must_converge = .true. ,</span><br class="">
</div>
<div dir="ltr" class="" style="text-align:left"><span class="" style="font-family:"Courier New",monospace"> /</span><br class="">
</div>
<div dir="ltr" class="" style="text-align:left"><span class="" style="font-family:"Courier New",monospace">CELL_PARAMETERS angstrom</span><br class="">
</div>
<div dir="ltr" class="" style="text-align:left"><span class="" style="font-family:"Courier New",monospace"> 13.738516409 -0.000070574 0.000007978</span><br class="">
</div>
<div dir="ltr" class="" style="text-align:left"><span class="" style="font-family:"Courier New",monospace"> -6.869319180 11.897869408 -0.000009602</span><br class="">
</div>
<div dir="ltr" class="" style="text-align:left"><span class="" style="font-family:"Courier New",monospace"> 0.000010055 -0.000007302 14.715552482</span><br class="">
</div>
<div dir="ltr" class="" style="text-align:left"><span class="" style="font-family:"Courier New",monospace">ATOMIC_SPECIES</span><br class="">
</div>
<div dir="ltr" class="" style="text-align:left"><span class="" style="font-family:"Courier New",monospace"> O 15.99940 O.pbe-rrkjus.UPF</span><br class="">
</div>
<div dir="ltr" class="" style="text-align:left"><span class="" style="font-family:"Courier New",monospace"> Si 28.08551 Si.pbe-rrkj.UPF</span><br class="">
</div>
<div dir="ltr" class="" style="text-align:left"><span class="" style="font-family:"Courier New",monospace">ATOMIC_POSITIONS crystal</span><br class="">
</div>
<div dir="ltr" class="" style="text-align:left"><span class="" style="font-family:"Courier New",monospace">O 0.901932010 0.098069851 0.126854702</span><br class="">
</div>
<div dir="ltr" class="" style="text-align:left"><span class="" style="font-family:"Courier New",monospace">O 0.098068745 0.901933544 0.873144107</span><br class="">
</div>
<div dir="ltr" class="" style="text-align:left"><span class="" style="font-family:"Courier New",monospace">O 0.901940529 0.803877937 0.126862649</span><br class="">
</div>
<div dir="ltr" class="" style="text-align:left"><span class="" style="font-family:"Courier New",monospace">O 0.098062465 0.196127742 0.873139246</span><br class="">
</div>
<div dir="ltr" class="" style="text-align:left"><span class="" style="font-family:"Courier New",monospace">(...)</span></div>
</span></div>
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<span class="" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt"><span class=""></span></span><span class="" style="font-family:"Courier New",monospace; font-size:12pt">K_POINTS gamma</span></div>
<span class="" style="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; text-decoration:none; float:none; display:inline!important">_______________________________________________</span><br class="" style="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; text-decoration:none">
<span class="" style="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; text-decoration:none; float:none; display:inline!important">Quantum
ESPRESSO is supported by MaX (</span><a href="http://www.max-centre.eu/quantum-espresso" class="" 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">www.max-centre.eu/quantum-espresso</a><span class="" style="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; text-decoration:none; float:none; display:inline!important">)</span><br class="" style="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; text-decoration:none">
<span class="" style="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; text-decoration:none; float:none; display:inline!important">users
mailing list<span class="x_Apple-converted-space"> </span></span><a href="mailto:users@lists.quantum-espresso.org" class="" 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">users@lists.quantum-espresso.org</a><br class="" style="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; text-decoration:none">
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" class="" 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">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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