<div dir="ltr">Pseudopotentials do not affect symmetry. I would try to reduce the convergence threshold for both the scf and the phonon calculation<br><div><div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Jan 8, 2018 at 5:16 AM, Sitangshu Bhattacharya <span dir="ltr"><<a href="mailto:sitangshu@iiita.ac.in" target="_blank">sitangshu@iiita.ac.in</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div>Dear Zhishuo,<br><br></div>Check your scf report file. This same mode symmetry should be mentioned there. If it is there, replace with a proper pseudo. These things comes when pseudos are not well tested at the initial level.<br><br></div>Regards,<br></div>Sitangshu<br></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="h5">On Sun, Jan 7, 2018 at 9:59 PM, 黄志硕 <span dir="ltr"><<a href="mailto:zhishuohuang@gmail.com" target="_blank">zhishuohuang@gmail.com</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5"><div link="blue" vlink="#954F72" lang="EN-US"><div class="m_95118291103272091m_-8944568832387229201WordSection1"><p class="MsoNormal">Dear Quantum Espresso users,</p><p class="MsoNormal"><u></u> <u></u></p><p class="MsoNormal">I just finished the phonon calculation at Gamma point of a material with T_h symmetry. But it seems that the code could not determine the mode symmetry as shown in the output file:</p><p class="MsoNormal"><u></u> <u></u></p><p class="MsoNormal">##############################<wbr>##############################<wbr>###</p><p class="MsoNormal"> Mode symmetry, T_h (m-3) point group:</p><p class="MsoNormal"><u></u> <u></u></p><p class="MsoNormal"> freq ( 1 - 3) = 9.1 [cm-1] --> T_u I</p><p class="MsoNormal"> freq ( 4 - 6) = 14.5 [cm-1] --> T_u I</p><p class="MsoNormal"> freq ( 7 - 9) = 48.9 [cm-1] --> T_g R</p><p class="MsoNormal"> freq ( 10 - 12) = 81.9 [cm-1] --> T_g R</p><p class="MsoNormal"> freq ( 13 - 15) = 100.1 [cm-1] --> T_u I</p><p class="MsoNormal"> freq ( 16 - 16) = 254.2 [cm-1] --> ?</p><p class="MsoNormal"> freq ( 17 - 17) = 254.2 [cm-1] --> ?</p><p class="MsoNormal"> freq ( 18 - 20) = 265.1 [cm-1] --> T_g R</p><p class="MsoNormal"> freq ( 21 - 23) = 347.7 [cm-1] --> T_u I</p><p class="MsoNormal"> freq ( 24 - 26) = 349.8 [cm-1] --> T_u I</p><p class="MsoNormal"> freq ( 27 - 27) = 350.5 [cm-1] --> A_u</p><p class="MsoNormal"> freq ( 28 - 28) = 394.8 [cm-1] --> ?</p><p class="MsoNormal"> freq ( 29 - 29) = 394.8 [cm-1] --> ?</p><p class="MsoNormal"> freq ( 30 - 32) = 395.2 [cm-1] --> T_u I</p><p class="MsoNormal"> freq ( 33 - 35) = 396.8 [cm-1] --> T_g R</p><p class="MsoNormal"> freq ( 36 - 36) = 398.8 [cm-1] --> ?</p><p class="MsoNormal"> freq ( 37 - 37) = 398.8 [cm-1] --> ?</p><p class="MsoNormal"> freq ( 38 - 40) = 479.4 [cm-1] --> T_g R </p><p class="MsoNormal">…….</p><p class="MsoNormal">…….</p><p class="MsoNormal">##############################<wbr>##############################<wbr>###</p><p class="MsoNormal"><u></u> <u></u></p><p class="MsoNormal">As from above, the code could notice the point group is T_h. However, for the two-fold modes (16 and 17, 28 and 29, 36 and 37, actually, all the two-fold modes have the same problem), which seem to be E_g (or E_u) mode, there is no symmetry information. In stead, there is only two “?” marks. </p><p class="MsoNormal"><u></u> <u></u></p><p class="MsoNormal">Any hint for this problem could be very welcome.</p><p class="MsoNormal"><u></u> <u></u></p><p class="MsoNormal">Best regards</p><p class="MsoNormal">Zhishuo Huang</p><p class="MsoNormal"><u></u> <u></u></p></div></div><br></div></div>______________________________<wbr>_________________<br>
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