<div dir="ltr"><div><div><div>Dear Dr. Paolo,<br><br></div>Just to check, these are the two results done on a same structure (ibrav 4) and level of convergence but with different pseudos..... One with PW91 and the other with PBE. PW91 seems to offer correct results on mode symmetry analysis. The optical frequency values are however close... <br><br><img src="cid:ii_160d580e6e90e394" alt="Inline image 1" width="561" height="328"><br><br><img src="cid:ii_160d58146a4fbad9" alt="Inline image 2" width="561" height="190"><br></div>Regards,<br><br></div>Sitangshu<br><div><div><br><br> <br></div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Jan 8, 2018 at 1:15 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</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">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"><div><div class="h5"><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="m_1489418853970660339h5">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="m_1489418853970660339h5"><div link="blue" vlink="#954F72" lang="EN-US"><div class="m_1489418853970660339m_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>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listi<wbr>nfo/pw_forum</a><br></blockquote></div><br><br clear="all"><br>-- <br><div class="m_1489418853970660339m_95118291103272091gmail_signature" data-smartmail="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><font size="3">******************************<wbr>****************</font></div><div><font size="3">Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D<br></font></div><div><font size="3">Assistant Professor,</font></div><div><font size="3">Room No. 2221, CC-1,<br>Nanoscale Electro-Thermal Laboratory,<br>Department of Electrical and Communication Engineering,<br>Indian Institute of Information Technology-Allahabad<br></font></div><font size="3"><span>Uttar Pradesh 211 012</span><br>India<br>Telephone: 91-532-2922000 Extn.: 2131<br>Web-page: <a href="http://profile.iiita.ac.in/sitangshu/" target="_blank">http://profile.iiita.ac.in/sit<wbr>angshu/</a><br>Institute: <a href="http://www.iiita.ac.in/" target="_blank">http://www.iiita.ac.in/</a><br><br></font></div></div></div></div></div></div></div></div></div></div></div></div>
</div>
<br>______________________________<wbr>_________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listi<wbr>nfo/pw_forum</a><br></blockquote></div><br><br clear="all"><br>-- <br></div></div><div class="m_1489418853970660339gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
</div></div></div></div>
<br>______________________________<wbr>_________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="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><font size="3">**********************************************</font></div><div><font size="3">Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D<br></font></div><div><font size="3">Assistant Professor,</font></div><div><font size="3">Room No. 2221, CC-1,<br>Nanoscale Electro-Thermal Laboratory,<br>Department of Electrical and Communication Engineering,<br>Indian Institute of Information Technology-Allahabad<br></font></div><font size="3"><span>Uttar Pradesh 211 012</span><br>India<br>Telephone: 91-532-2922000 Extn.: 2131<br>Web-page: <a href="http://profile.iiita.ac.in/sitangshu/" target="_blank">http://profile.iiita.ac.in/sitangshu/</a><br>Institute: <a href="http://www.iiita.ac.in/" target="_blank">http://www.iiita.ac.in/</a><br><br></font></div></div></div></div></div></div></div></div></div></div></div></div>
</div>