<div dir="ltr"><div class="gmail_default" style="font-family:arial,sans-serif;font-size:small">Dear Anupriya</div><div class="gmail_default" style="font-family:arial,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:arial,sans-serif;font-size:small">Would you mind sharing your PHONON calculation output file? The one with imaginary frequencies.</div><div class="gmail_default" style="font-family:arial,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:arial,sans-serif;font-size:small">Kind regards,</div><div class="gmail_default" style="font-family:arial,sans-serif;font-size:small">Mehdi</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Sep 22, 2021 at 10:11 AM Anupriya Nyayban <<a href="mailto:mamaniphy@gmail.com">mamaniphy@gmail.com</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"><div dir="ltr"><div>Dear Prof. Paulatto,</div><div><br></div><div>Thank you so much for the suggestion and I will definitely check with conv_thr to 1.d-12 and tr2_ph to 1.d-18. <br></div><div>I have used theĀ experimental lattice parameters and atomic positions initially. The scf file (after the relaxation and convergence test) is attached here. <br></div><div><br></div><div>Thank you!<br></div><br>-- <br><div dir="ltr"><div dir="ltr"><div>With regards</div><div>Anupriya Nyayban</div><div>Ph.D. Scholar</div><div>Department of Physics</div><div>NIT Silchar<br></div></div></div></div>
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