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<p><span class="" style=""><span class="" style="font-size: 12pt; line-height: 200%; font-family: "Times New Roman", serif, serif, "EmojiFont";" lang="EN-US">> Could you please teach me how to calculate the atomic forces and Hessian matrix when reading maximally
localized Wannier function files in LDA+U calculations?</span></span><br>
</p>
<p><br>
</p>
<p>This is currently not implemented. Work is in progress. Meanwhile you can try to use Wannier functions (not maximally localized) produced by PP/src/<span>poormanwannier.f90</span>. See
<span>PP/examples</span>/example05.</p>
<p><br>
</p>
<p>HTH</p>
<p><br>
</p>
<p>Iurii<br>
</p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of fangyuan <yfang330@163.com><br>
<b>Sent:</b> Tuesday, June 8, 2021 2:21:45 PM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] Help: Could you please teach me how to calculate the atomic forces and Hessian matrix when reading maximally localized Wannier function files in LDA+U calculations?</font>
<div> </div>
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<div>
<p class="MsoNormal" style="line-height:200%"><a name="OLE_LINK5" class=""><span lang="EN-US" style="font-size:12.0pt;mso-bidi-font-size:11.0pt;line-height:200%;
font-family:"Times New Roman",serif;mso-fareast-font-family:SimSun;mso-bidi-font-family:
Arial;mso-bidi-theme-font:minor-bidi" class=""><font color="#000000" class="">Dear
all,</font><o:p class=""></o:p></span></a></p>
<p class="MsoNormal" style="line-height:200%"><span style="mso-bookmark:OLE_LINK5" class=""><span lang="EN-US" style="font-size:12.0pt;mso-bidi-font-size:11.0pt;line-height:200%;
font-family:"Times New Roman",serif;mso-fareast-font-family:SimSun;mso-bidi-font-family:
Arial;mso-bidi-theme-font:minor-bidi" class="">This
is Yuan Fang. My research focuses on first principles simulation of infrared and Raman spectra of adsorbates at liquid/solid electrochemical interfaces. </span></span><span style="font-family: "Times New Roman", serif; font-size: 12pt;" class="">Recently,
I suffer from that the molecular DFT+U approach of Quantum ESPRESSO can’t calculate the atomic forces which is indispensable for Hessian matrix and spectral frequencies calculations. </span></p>
<p class="MsoNormal" style="line-height:200%"><img apple-inline="yes" id="39B64ADE-5157-48E4-B1C5-6AC65E7FC787" class="" src="cid:0C5956B1-08BF-41A8-A43A-504C06091F32"></p>
<p class="MsoNormal" style="line-height:200%"><span style="mso-bookmark:OLE_LINK5" class=""><span lang="EN-US" style="font-size:12.0pt;mso-bidi-font-size:11.0pt;line-height:200%;
font-family:"Times New Roman",serif;mso-fareast-font-family:SimSun;mso-bidi-font-family:
Arial;mso-bidi-theme-font:minor-bidi" class="">Could
you please teach me how to calculate the atomic forces and Hessian matrix when reading maximally localized Wannier function files in LDA+U calculations? Many thanks!</span></span></p>
<p class="MsoNormal"><!--[if supportFields]><span lang=EN-US style='mso-bidi-font-size:
10.5pt;font-family:"Times New Roman",serif;mso-fareast-font-family:SimSun'><span
style='mso-element:field-begin'></span><span
style='mso-spacerun:yes'> </span>ADDIN EN.REFLIST <span style='mso-element:
field-separator'></span></span><![endif]--><!--[if supportFields]><span
lang=EN-US style='mso-bidi-font-size:10.5pt;font-family:"Times New Roman",serif;
mso-fareast-font-family:SimSun'><span style='mso-element:field-end'></span></span><![endif]--><span lang="EN-US" style="font-size:12.0pt;mso-bidi-font-size:11.0pt;font-family:"Times New Roman",serif;
mso-fareast-font-family:SimSun;mso-bidi-font-family:Arial;mso-bidi-theme-font:
minor-bidi" class=""><o:p class=""></o:p></span></p>
<p class="MsoNormal" style="line-height:200%"><span lang="EN-US" style="font-size:
12.0pt;mso-bidi-font-size:11.0pt;line-height:200%;font-family:"Times New Roman",serif;
mso-fareast-font-family:SimSun;mso-bidi-font-family:Arial;mso-bidi-theme-font:
minor-bidi" class="">Best
Regards,<o:p class=""></o:p></span></p>
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Fang</span></p>
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