<div dir="ltr">Thank you sir. I will try that<div><br></div><div>regards</div><div><br></div><div>Narayanan</div><div><br></div></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Sat, Mar 14, 2026 at 4:43 PM Lorenzo Paulatto <<a href="mailto:lorenzo.paulatto@cnrs.fr">lorenzo.paulatto@cnrs.fr</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><u></u>
<div>
<p>Hello,</p>
<p>there is a little program called "scan_ibrav.x" in the QE
distribution. Run it interactiveluy and give it your ibrav=0
structure and it'll find oit the correct valeus for ibrav=6 (if it
is possible). It will also warn you if there is a rotation or a
change of axis order involved, which you may have to fix by hand.</p>
<p>hth</p>
<div>On 14/03/2026 09:38, Narayanan
Namboodiri P via users wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Dear users,
<div><br>
</div>
<div><br>
</div>
<div> I am using QE to run my calculation. I ran the
calculation initially with ibrav = 0 and system converged
properly. But for the same value, if I used ibrav = 6, as my
system is tetragonal the calculation is not converging. Can
any body suggets what may be the reason for this.</div>
<div><br>
</div>
/<br>
&SYSTEM<br>
ibrav= 6,<br>
celldm(1) = 7.3510633312,<br>
celldm(3) = 2.4481070291,<br>
<div>Thanking you in advance</div>
<div><br>
</div>
<div>with regards</div>
<div><br>
</div>
<div>Narayanan. </div>
</div>
<br>
<fieldset></fieldset>
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</blockquote>
<div>-- <br>
<small>Dr. Lorenzo Paulatto<br>
IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN <br>
phone: +33 (0)1 442 79822 / telegram: lpaulatto<br>
<a href="http://people.impmc.fr/lpaulatto/" target="_blank">people.impmc.fr/lpaulatto</a>
- <a href="https://anharmonic.github.io/" target="_blank">anharmonic.github.io</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05<small></small></small></div>
</div>
_______________________________________________________________________________<br>
The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.<br>
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