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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 <br>
</p>
<p> CELL_PARAMETERS angstrom</p>
<p>but not both.</p>
<p><br>
</p>
<p>hth<br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 2/15/23 15:23, Mr. Sheharyar Pervez
RA FES wrote:<br>
</div>
<blockquote type="cite"
cite="mid:AS2PR07MB9100582EF1340138FD93E519F6A39@AS2PR07MB9100.eurprd07.prod.outlook.com">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<style type="text/css" style="display:none;">P {margin-top:0;margin-bottom:0;}</style>
<div style="font-family: "Times New Roman", Times,
serif; font-size: 12pt; color: rgb(0, 0, 0); background-color:
rgb(255, 255, 255);" class="elementToProof">
I am trying to do a vc-relax calculation but I keep getting the
error:</div>
<div style="font-family: "Times New Roman", Times,
serif; font-size: 12pt; color: rgb(0, 0, 0); background-color:
rgb(255, 255, 255);" class="elementToProof ContentPasted2">
<blockquote style="margin-top:0;margin-bottom:0"> Error in
routine iosys (1):
<div class="ContentPasted2"> invalid lattice parameters (
celldm or a )</div>
</blockquote>
<br>
</div>
<div style="font-family: "Times New Roman", Times,
serif; font-size: 12pt; color: rgb(0, 0, 0); background-color:
rgb(255, 255, 255);" class="elementToProof">
The complete input file is attached but the celldm portion of my
file is as follows:</div>
<div style="font-family: "Times New Roman", Times,
serif; font-size: 12pt; color: rgb(0, 0, 0); background-color:
rgb(255, 255, 255);" class="elementToProof">
<br>
</div>
<div style="font-family: "Times New Roman", Times,
serif; font-size: 12pt; color: rgb(0, 0, 0); background-color:
rgb(255, 255, 255);" class="elementToProof ContentPasted3">
ibrav=12,<br>
</div>
<div style="font-family: "Times New Roman", Times,
serif; font-size: 12pt; color: rgb(0, 0, 0); background-color:
rgb(255, 255, 255);" class="elementToProof ContentPasted1">
celldm(2)=1.150954372306601,
<div class="ContentPasted1">celldm(3)=1.7205901956662084,</div>
celldm(4)=-2.165080936914835e-06,<br>
</div>
<div style="font-family: "Times New Roman", Times,
serif; font-size: 12pt; color: rgb(0, 0, 0); background-color:
rgb(255, 255, 255);" class="elementToProof">
<br>
</div>
<div style="font-family: "Times New Roman", Times,
serif; font-size: 12pt; color: rgb(0, 0, 0); background-color:
rgb(255, 255, 255);" class="elementToProof">
I computed these values using the description in pw.x where for
ibrav = 12<br>
</div>
<div style="font-family: "Times New Roman", Times,
serif; font-size: 12pt; color: rgb(0, 0, 0); background-color:
rgb(255, 255, 255);" class="elementToProof">
<pre style="margin-bottom:-1em" class="ContentPasted4 elementToProof"> 12 Monoclinic P, unique axis c celldm(2)=b/a
celldm(3)=c/a,
celldm(4)=cos(ab)</pre>
<br>
</div>
<div style="font-family: "Times New Roman", Times,
serif; font-size: 12pt; color: rgb(0, 0, 0); background-color:
rgb(255, 255, 255);" class="elementToProof">
<br>
</div>
<div style="font-family: "Times New Roman", Times,
serif; font-size: 12pt; color: rgb(0, 0, 0); background-color:
rgb(255, 255, 255);" class="elementToProof">
The values for a, b, and gamma are in the cif file:<br>
</div>
<blockquote style="margin-top:0;margin-bottom:0">
<div style="font-family: "Times New Roman", Times,
serif; font-size: 12pt; color: rgb(0, 0, 0); background-color:
rgb(255, 255, 255);" class="elementToProof">
<br>
</div>
<div style="font-family: "Times New Roman", Times,
serif; font-size: 12pt; color: rgb(0, 0, 0); background-color:
rgb(255, 255, 255);" class="elementToProof ContentPasted0">
_cell_length_a 6.62096695
<div class="ContentPasted0">_cell_length_b 7.62043086</div>
<div class="ContentPasted0">_cell_length_c 11.39197082</div>
<div class="ContentPasted0">_cell_angle_alpha 89.99974724</div>
<div class="ContentPasted0">_cell_angle_beta 97.26688153</div>
</div>
<div style="font-family: "Times New Roman", Times,
serif; font-size: 12pt; color: rgb(0, 0, 0); background-color:
rgb(255, 255, 255);" class="elementToProof ContentPasted0">
_cell_angle_gamma 90.00012405</div>
</blockquote>
<div style="font-family: "Times New Roman", Times,
serif; font-size: 12pt; color: rgb(0, 0, 0); background-color:
rgb(255, 255, 255);" class="elementToProof ContentPasted0">
<br>
</div>
<div style="font-family: "Times New Roman", Times,
serif; font-size: 12pt; color: rgb(0, 0, 0); background-color:
rgb(255, 255, 255);" class="elementToProof ContentPasted0">
Was there anything else I was supposed to do?</div>
<div style="font-family: "Times New Roman", Times,
serif; font-size: 12pt; color: rgb(0, 0, 0); background-color:
rgb(255, 255, 255);" class="elementToProof ContentPasted0">
<br>
</div>
<div style="font-family: "Times New Roman", Times,
serif; font-size: 12pt; color: rgb(0, 0, 0); background-color:
rgb(255, 255, 255);" class="elementToProof ContentPasted0">
<br>
</div>
<br>
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<pre class="moz-quote-pre" wrap="">_______________________________________________
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</blockquote>
<div class="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="moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a>
- <a href="https://anharmonic.github.io/"
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