<div dir="ltr">Forgot to mention that I used Quantum Espresso 6.6.</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il giorno sab 26 set 2020 alle ore 00:23 Carlo Nervi <<a href="mailto:carlo.nervi@unito.it">carlo.nervi@unito.it</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><br>Dear QE developers,<div>I have a problem with ibrav -13.</div><div>The volume compute at first is too small from what it should be from a cif file and differs if I run with ibrav=0</div><div><br></div><div>Attached please find the cif file, the input with ibrav=-13 and with ibrav=0</div><div>With ibrav=-13 the first volume is computed as</div><div>unit-cell volume = 1198.4953 (a.u.)^3<br></div><div><br></div><div>With ibrav=0 the first volume is computed as</div><div>unit-cell volume = 2396.9906 (a.u.)^3<br></div><div><br></div><div>These are the step 0 of the scf calculations. The right volume seems to be that one with ibrav=0.</div><div>I will appreciate any suggestions. Am I doing something wrong?</div><div>Thank you,</div><div>Carlo</div><div><br></div><div>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><pre>------------------------------------------------------------
Prof. Carlo Nervi <a href="mailto:carlo.nervi@unito.it" target="_blank">carlo.nervi@unito.it</a> <a>Tel:+39</a> 0116707507/8
Fax: +39 0116707855 - Dipartimento di Chimica, via
P. Giuria 7, 10125 Torino, Italy. <a href="http://lem.ch.unito.it/" target="_blank">http://lem.ch.unito.it/</a><br></pre><pre><pre style="white-space:pre-wrap">ICCC 2020 5-10 July 2020, Rimini, Italy: <a href="http://www.iccc2020.com/" style="color:rgb(17,85,204)" target="_blank">http://www.iccc2020.com</a>
International Conference on Coordination Chemistry (ICCC 2020)</pre><pre style="white-space:pre-wrap"><a href="http://www.iccc2020.com/" target="_blank"><img src="https://docs.google.com/uc?export=download&id=1bTq2NoVCdWnNDrsKeS3kb8360tjmWmCN&revid=0B0SGGEieePYBV09sRnFUdHNEY0lJWW5iLzQxeFU4blZyMnFNPQ"></a><br></pre></pre></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><pre>------------------------------------------------------------
Prof. Carlo Nervi <a href="mailto:carlo.nervi@unito.it" target="_blank">carlo.nervi@unito.it</a> <a>Tel:+39</a> 0116707507/8
Fax: +39 0116707855 - Dipartimento di Chimica, via
P. Giuria 7, 10125 Torino, Italy. <a href="http://lem.ch.unito.it/" target="_blank">http://lem.ch.unito.it/</a><br></pre><pre><pre style="white-space:pre-wrap">ICCC 2020 5-10 July 2020, Rimini, Italy: <a href="http://www.iccc2020.com/" style="color:rgb(17,85,204)" target="_blank">http://www.iccc2020.com</a>
International Conference on Coordination Chemistry (ICCC 2020)</pre><pre style="white-space:pre-wrap"><a href="http://www.iccc2020.com/" target="_blank"><img src="https://docs.google.com/uc?export=download&id=1bTq2NoVCdWnNDrsKeS3kb8360tjmWmCN&revid=0B0SGGEieePYBV09sRnFUdHNEY0lJWW5iLzQxeFU4blZyMnFNPQ"></a><br></pre></pre></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>