<div dir="ltr"><div>Dear Dr <span name="Stefano Baroni" class="gmail-gD">Stefano Baroni,</span></div><div><span name="Stefano Baroni" class="gmail-gD">I have tried this method by using the card <tt>use_all_frac</tt>=.true., in relax,scf and I got the correct point group symmetry however this causing trouble in the phonon and epw calculations.Is there any trade off which I can make to have the calculation symmetrically and technically correct for the higher level computation(like phonon,epw etc).Can't I have a Graphene script from VNL ATK Quantumwise with all the possible corrections.I will be waiting for your response.</span></div><div><span name="Stefano Baroni" class="gmail-gD"><br></span></div><div><span name="Stefano Baroni" class="gmail-gD">Thanks and regards,<br>Anindya Bose<br>Research Fellow,<br>Indian Institute of Information Technology Allahabad.
<br></span></div><div><span name="Stefano Baroni" class="gmail-gD"></span> <span class="gmail-go"><span></span></span></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Jul 27, 2018 at 8:52 PM, Stefano Baroni <span dir="ltr"><<a href="mailto:baroni@sissa.it" target="_blank">baroni@sissa.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word;line-break:after-white-space">Please, have a look at this note and see if you find a fix. <div><a href="http://www.quantum-espresso.org/Doc/pw_user_guide/node21.html#SECTION000600190000000000000" target="_blank">http://www.quantum-espresso.<wbr>org/Doc/pw_user_guide/node21.<wbr>html#<wbr>SECTION000600190000000000000</a><br></div><div>If you do, please let us know. Regards — SB<br><div><br><blockquote type="cite"><div><div class="h5"><div>On 27 Jul 2018, at 12:26, Anindya Bose <<a href="mailto:anindya@iiita.ac.in" target="_blank">anindya@iiita.ac.in</a>> wrote:</div><br class="m_-8329151500162924297Apple-interchange-newline"></div></div><div><div><div class="h5">Dear Experts,<br>Please suggest me a way to resolve this issue.<br><br>Thanks and regards,<br>Anindya Bose<br><br>On Monday, July 23, 2018, Anindya Bose <<a href="mailto:anindya@iiita.ac.in" target="_blank">anindya@iiita.ac.in</a>> wrote:<br>> Dear Experts,<br>> I am facing a problem with point group symmetry error.Actually While doing the vc-relax and scf calculation of Graphene, my relax.out and scf.out file gives wrong point group information D_2h(mmm) rather than d3h(the correct one) and even my scf.out and ph.out showing a wrong point group information C_s(m).<br>><br>> The results are enclosed in the following(relax.out)<br>> point group C_s (m) <br>> there are 2 classes<br>> the character table:<br>><br>> E s <br>> A' 1.00 1.00<br>> A'' 1.00 -1.00<br>><br>> the symmetry operations in each class and the name of the first element:<br>><br>> E 1<br>> identity <wbr> <br>> s 2<br>> inv. 180 deg rotation - cart. axis [0,0,1] <br>><br>><br>> I have tried a lot to change my structure but I am still unable to resolve this issues.If anyone faced the same issue related to point group symmetry error then please help me to solve this difficulty.I will be waiting for the response.<br>> Thanks and regards,<br>> Anindya Bose<br>> Research Fellow,<br>> Indian Institute of Information Technology Allahabad.<br>><br></div></div>>
______________________________<wbr>_________________<br>users mailing list<br><a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.<wbr>org</a><br><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-<wbr>espresso.org/mailman/listinfo/<wbr>users</a></div></blockquote></div><br><div>
<span class="m_-8329151500162924297Apple-style-span" style="border-collapse:separate;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-alternates:normal;font-variant-east-asian:normal;line-height:normal;border-spacing:0px"><div style="word-wrap:break-word"><div><div><span class="m_-8329151500162924297Apple-style-span" style="border-collapse:separate;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-alternates:normal;font-variant-east-asian:normal;line-height:normal;text-indent:0px;border-spacing:0px"><span class="m_-8329151500162924297Apple-style-span" style="border-collapse:separate;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-alternates:normal;font-variant-east-asian:normal;line-height:normal;text-indent:0px;border-spacing:0px"><div style="word-wrap:break-word"><div><span style="font-size:12px">— </span></div><div style="word-wrap:break-word"><div style="word-wrap:break-word"><div style="word-wrap:break-word"><div style="word-wrap:break-word"><div style="word-wrap:break-word"><div><div style="margin:0px"><font class="m_-8329151500162924297Apple-style-span"><span style="font-size:12px">Stefano Baroni - Trieste — </span><a href="http://stefano.baroni.me" style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px" target="_blank">http://stefano.<wbr>baroni.me</a><span style="font-size:12px"> </span></font></div></div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:14px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px"><br></div></div></div></div></div></div></div></span></span></div></div></div></span><br class="m_-8329151500162924297Apple-interchange-newline"><br class="m_-8329151500162924297Apple-interchange-newline">
</div>
<br></div></div><br>______________________________<wbr>_________________<br>
users mailing list<br>
<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.<wbr>org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-<wbr>espresso.org/mailman/listinfo/<wbr>users</a><br></blockquote></div><br></div>