<div dir="ltr"><div dir="ltr"><div dir="ltr">These symmetries?</div><div dir="ltr"> Calculation of q = 0.0000000 0.0000000 0.0000000<br> Mode symmetry, D_6h(6/mmm) point group<br> Calculation of q = 0.0000000 0.1443376 0.0000000<br> Mode symmetry, C_2v (mm2) point group<br> Calculation of q = 0.0000000 0.2886751 0.0000000<br></div><div dir="ltr"><div dir="ltr"> Mode symmetry, C_2v (mm2) point group</div> Calculation of q = 0.0000000 0.4330127 0.0000000<br> Mode symmetry, C_2v (mm2) point group<br> Calculation of q = 0.0000000 -0.5773503 0.0000000<br> Mode symmetry, D_2h (mmm) point group<br></div><div dir="ltr"> Calculation of q = 0.1250000 0.2165064 0.0000000</div> Mode symmetry, C_2v (mm2) point group<br><div>"Mode symmetry" means symmetry subgroup that leaves that wave-vector q unchanged.<br></div><div dir="ltr"><br></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Sep 11, 2018 at 9:02 AM, Anindya Bose <span dir="ltr"><<a href="mailto:anindya@iiita.ac.in" target="_blank">anindya@iiita.ac.in</a>></span> wrote:<br><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"><div>Dear Experts,</div><div>While doing the phonon calculation of
Graphene,I am getting a symmetry error in my ph.out files.Initially the
file ph.out showing the correct symmetry of the material(e.g. Graphene
D_6h point group symmetry) but after some interval it is showing some
erroneous point group symmetry D_2h.I am very much confused with this
absurd result.What should I do here?I have played with conv_threshold (tried to reduce)but I was unsuccessful.How can I resolve this problem? A
copy of ph.out file is enclosed with this mail. I will be waiting for a
positive suggestion.</div><div><br></div><div>Thanks and regards,</div><div>Anindya Bose</div><div>Research Fellow,</div><div>Indian Institute of Information Technology,Allahabad</div><br></div>
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