<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";"><font face="Times New Roman" size="4" style="line-height: 30.6px;">Dear,</font></div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";"><font face="Times New Roman" size="4" style="line-height: 30.6px;">Thank you for your response. The <span style="color: rgb(17, 17, 17);">τ_s (r)</span><span style="color: rgb(17, 17, 17);"> of</span> (<span style="color: rgb(17, 17, 17);">∂ Vscf / </span><span style="color: rgb(17, 17, 17);">∂</span><span style="color: rgb(17, 17, 17);">τ_s (r) * e_s * exp(-iq</span><span style="color: rgb(17, 17, 17);">τ_s</span><span style="color: rgb(17, 17, 17);">)) is the atom </span><span style="color: rgb(17, 17, 17);">displacement</span><span style="color: rgb(17, 17, 17);"> in real space (</span><span style="color: rgb(17, 17, 17);">Cartesian coordinates</span><span style="color: rgb(17, 17, 17);">), and the </span><span style="color: rgb(17, 17, 17);">e_s is eigenvector of vibrational?</span></font></div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";"><span style="color: rgb(17, 17, 17);"><font face="Times New Roman" size="4" style="line-height: 30.6px;">Jiang</font></span></div></div><div><br></div><div><div style="font-size:14px;font-family:Verdana;color:#000;"><br></div></div><div style="position: relative;"><div><br></div><div><br></div><div style="font-size: 12px;font-family: Arial Narrow;padding:2px 0 2px 0;">------------------ 原始邮件 ------------------</div><div style="font-size: 12px;background:#efefef;padding:8px;"><div><b>发件人:</b> "Quantum ESPRESSO users Forum" <degironc@sissa.it>;</div><div><b>发送时间:</b> 2025年5月11日(星期天) 晚上11:03</div><div><b>收件人:</b> "users"<users@lists.quantum-espresso.org>;<wbr></div><div></div><div><b>主题:</b> Re: [QE-users] Which matrix the 'fildvscf' tag will calcualte?</div></div><div><br></div>
<p>none of the two.</p>
<p>it computes (if I recall correctly) the linear variation of the
scf potential of the vibrational pattern(s) under examination (<font size="4" face="Times New Roman"><span style="color: rgb(17, 17, 17);">∂ Vscf / </span><span style="color: rgb(17, 17, 17);">∂</span><span style="color: rgb(17, 17, 17);">τ_s (r) * e_s * exp(-iq</span></font><font size="4" face="Times New Roman"><span style="color: rgb(17, 17, 17);">τ_s</span></font><font size="4" face="Times New Roman"><span style="color: rgb(17, 17, 17);">))</span></font> on the FFT
grid. When the self consistent calculation for a given
representation is done the code moves to the next one and the file
is overwritten. <br>
</p>
<p>stefano<br>
</p>
<div class="moz-cite-prefix">On 11/05/25 12:08, 半城烟沙 via users
wrote:<br>
</div>
<blockquote type="cite" cite="mid:tencent_78EF803ECF13900B080297C7022CA0F22005@qq.com">
<div><font size="4" face="Times New Roman">Dear,</font></div>
<font size="4" face="Times New Roman">I want to now which matrix
the 'fildvscf' tag will calcualte. The <nk|<span style="color: rgb(17, 17, 17);">∂ Vscf / </span><span style="color: rgb(17, 17, 17);">∂τ |n'k+q> or </span> <nk|<span style="color: rgb(17, 17, 17);">∂ Vscf / </span><span style="color: rgb(17, 17, 17);">∂</span><span style="color: rgb(17, 17, 17);">τ</span><span style="color: rgb(17, 17, 17);"> |n'k+q> * </span>e<span style="color: rgb(17, 17, 17);"> , where </span><span style="color: rgb(17, 17, 17);">τ is atom displacement and </span><span style="color: rgb(17, 17, 17);">e is the eigenvector of
phonon. Anyone can help me?</span><br>
</font>
<div><font size="4" face="Times New Roman">Best regards,</font></div>
<div><font size="4" face="Times New Roman">Jiang</font></div>
<div>
<hr style="margin: 0 0 10px 0;border: 0;border-bottom:1px solid #E4E5E6;height:0;line-height:0;font-size:0;padding: 20px 0 0 0;width: 50px;" align="left">
<div style="font-size:14px;font-family:Verdana;color:#000;"><a class="xm_write_card" id="in_alias" style="white-space: normal; display: inline-block; text-decoration: none !important;font-family: -apple-system,BlinkMacSystemFont,PingFang SC,Microsoft YaHei;" href="https://wx.mail.qq.com/home/index?t=readmail_businesscard_midpage&nocheck=true&name=%E5%8D%8A%E5%9F%8E%E7%83%9F%E6%B2%99&icon=http%3A%2F%2Fthirdqq.qlogo.cn%2Fek_qqapp%2FAQUZeTa0D8n76qEl8ImPG1ibibOepuQq0ButiaDlZBXBoKfoJvC5rbRhfk5ExjzugRtDolichHJN%2F0&mail=1364263610%40qq.com&code=1mnAUAF_rl2_iIfJx6NSc-SJF42W5q3T_H37ywuByiASCpi8DnOia6p9FJ49TIKR_m_7d34LB6eSYHsI4vxREA" target="_blank" moz-do-not-send="true"><br>
</a></div>
</div>
<div> </div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu">www.max-centre.eu</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote></div>