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Thank you for putting me out of my misery. <br>
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The documentation is slightly misleading. I saw it and assumed that the Cell Parameters section would be ignored.
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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 Lorenzo Paulatto <lorenzo.paulatto@cnrs.fr><br>
<b>Sent:</b> Wednesday, February 15, 2023 7:28 PM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] invalid lattice parameters error</font>
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<p>Hello,</p>
<p>you can either use celldm — and in this case, do not forget to specify celldm(1) — or you can use
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<p> CELL_PARAMETERS angstrom</p>
<p>but not both.</p>
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<p>hth<br>
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<p><br>
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<div class="x_moz-cite-prefix">On 2/15/23 15:23, Mr. Sheharyar Pervez RA FES wrote:<br>
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I am trying to do a vc-relax calculation but I keep getting the error:</div>
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<blockquote style="margin-top:0; margin-bottom:0"> Error in routine iosys (1):
<div class="x_ContentPasted2"> invalid lattice parameters ( celldm or a )</div>
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The complete input file is attached but the celldm portion of my file is as follows:</div>
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ibrav=12,<br>
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celldm(2)=1.150954372306601,
<div class="x_ContentPasted1">celldm(3)=1.7205901956662084,</div>
celldm(4)=-2.165080936914835e-06,<br>
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I computed these values using the description in pw.x where for ibrav = 12<br>
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<pre class="x_ContentPasted4 x_elementToProof" style=""> 12 Monoclinic P, unique axis c celldm(2)=b/a
celldm(3)=c/a,
celldm(4)=cos(ab)</pre>
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The values for a, b, and gamma are in the cif file:<br>
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_cell_length_a 6.62096695
<div class="x_ContentPasted0">_cell_length_b 7.62043086</div>
<div class="x_ContentPasted0">_cell_length_c 11.39197082</div>
<div class="x_ContentPasted0">_cell_angle_alpha 89.99974724</div>
<div class="x_ContentPasted0">_cell_angle_beta 97.26688153</div>
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_cell_angle_gamma 90.00012405</div>
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Was there anything else I was supposed to do?</div>
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<pre class="x_moz-quote-pre">_______________________________________________
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<div class="x_moz-signature">-- <br>
<small>Dr. Lorenzo Paulatto<br>
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
phone: +33 (0)1 442 79822 / skype: paulatz<br>
<a href="http://www.impmc.upmc.fr/~paulatto/" class="x_moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a> -
<a href="https://anharmonic.github.io/" class="x_moz-txt-link-freetext">https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05<small></small></small></div>
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