<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><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" src="cid:0C5956B1-08BF-41A8-A43A-504C06091F32" class=""></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><p class="MsoNormal" style="caret-color: rgb(0, 0, 0); line-height: 24px;">
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