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<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 class="moz-cite-prefix">On 14/03/2026 09:38, Narayanan
Namboodiri P via users wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAEoK4H6ZUVvmzpkADBiLDzZM=kWA2vx2UnNHBVZXWfJEAbSrDg@mail.gmail.com">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<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>
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