<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="">Dear Dr. Iurii Timrov,<div class=""><br class=""></div><div class="">Thank you for your prompt reply! Actually, I’m using pmw.x code and relevant parameters of example05 case to calculate the LDA+U for specified energy bands. If I want to obtain the atomic forces and Hessian matrix of systems in the LDA+U calculation with output files of pmw.x code, what should I do?</div><div class=""><br class=""></div><div class="">Best Regards,</div><div class=""><br class=""></div><div class="">Yuan Fang<br class=""><div><br class=""><blockquote type="cite" class=""><div class="">On Jun 8, 2021, at 9:02 PM, Iurii TIMROV via users <<a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><meta charset="UTF-8" class=""><div id="divtagdefaultwrapper" dir="ltr" style="font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; font-size: 12pt; font-family: Calibri, Helvetica, sans-serif;" class=""><div style="margin-top: 0px; margin-bottom: 0px;" class=""><span class=""><span class="" lang="EN-US" style="font-size: 12pt; line-height: 32px; font-family: "Times New Roman", serif, serif, EmojiFont;">> 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 class=""></div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class=""></div><div style="margin-top: 0px; margin-bottom: 0px;" class="">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 class="">poormanwannier.f90</span>. See<span class="Apple-converted-space"> </span><span class="">PP/examples</span>/example05.</div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class=""></div><div style="margin-top: 0px; margin-bottom: 0px;" class="">HTH</div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class=""></div><div style="margin-top: 0px; margin-bottom: 0px;" class="">Iurii<br class=""></div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class=""></div><div id="Signature" class=""><div id="divtagdefaultwrapper" dir="ltr" style="font-size: 12pt; font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;" class=""><div name="divtagdefaultwrapper" style="font-family: Calibri, Arial, Helvetica, sans-serif; margin: 0px;" class=""><div name="divtagdefaultwrapper" style="font-family: Calibri, Arial, Helvetica, sans-serif; margin: 0px;" class=""><font size="3" face="'Times New Roman', Times, serif" color="808080" class="">--<br class=""><span style="font-family: Cambria, Georgia, serif;" class="">Dr. Iurii TIMROV</span><br class=""><span style="font-family: Cambria, Georgia, serif;" class="">Senior Research Scientist</span></font></div><div name="divtagdefaultwrapper" style="font-family: Calibri, Arial, Helvetica, sans-serif; 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margin: 0px;" class=""><span style="font-family: Cambria, Georgia, serif;" class=""></span><font size="3" face="'Times New Roman', Times, serif" color="808080" class=""><span style="font-family: Cambria, Georgia, serif;" class="">CH-1015 Lausanne, Switzerland</span><br class=""><span style="font-family: Cambria, Georgia, serif;" class="">+41 21 69 34 881</span></font></div><span style="font-family: Cambria, Georgia, serif;" class=""></span><div name="divtagdefaultwrapper" style="font-family: Calibri, Arial, Helvetica, sans-serif; margin: 0px;" class=""><span style="font-family: Cambria, Georgia, serif;" class=""></span><a href="http://people.epfl.ch/265334" tabindex="0" id="LPNoLP" class=""><span style="font-family: Cambria, Georgia, serif;" class="">http://people.epfl.ch/265334</span></a><br class=""></div></div></div></div></div><hr tabindex="-1" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; display: inline-block; width: 1410.21875px;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class=""></span><div id="divRplyFwdMsg" dir="ltr" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><font face="Calibri, sans-serif" style="font-size: 11pt;" class=""><b class="">From:</b><span class="Apple-converted-space"> </span>users <<a href="mailto:users-bounces@lists.quantum-espresso.org" class="">users-bounces@lists.quantum-espresso.org</a>> on behalf of fangyuan <<a href="mailto:yfang330@163.com" class="">yfang330@163.com</a>><br class=""><b class="">Sent:</b><span class="Apple-converted-space"> </span>Tuesday, June 8, 2021 2:21:45 PM<br class=""><b class="">To:</b><span class="Apple-converted-space"> </span><a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a><br class=""><b class="">Subject:</b><span class="Apple-converted-space"> </span>[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 class=""> </div></div><div style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><div style="margin-top: 0px; margin-bottom: 0px; line-height: 24px;" class=""><a name="OLE_LINK5" class=""><span lang="EN-US" class="" style="font-size: 12pt; line-height: 32px; font-family: "Times New Roman", serif;"><font class="">Dear all,</font><o:p class=""></o:p></span></a></div><div style="margin-top: 0px; margin-bottom: 0px; line-height: 24px;" class=""><span class=""><span lang="EN-US" class="" style="font-size: 12pt; line-height: 32px; font-family: "Times New Roman", serif;">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 class="" style="font-family: "Times New Roman", serif; font-size: 12pt;">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></div><div style="margin-top: 0px; margin-bottom: 0px; line-height: 24px;" class=""><span id="cid:0C5956B1-08BF-41A8-A43A-504C06091F32"><PastedGraphic-3.png></span></div><div style="margin-top: 0px; margin-bottom: 0px; line-height: 24px;" class=""><span class=""><span lang="EN-US" class="" style="font-size: 12pt; line-height: 32px; font-family: "Times New Roman", serif;">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></div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><span lang="EN-US" class="" style="font-size: 12pt; font-family: "Times New Roman", serif;"><o:p class=""></o:p></span></div><div style="margin-top: 0px; margin-bottom: 0px; line-height: 24px;" class=""><span lang="EN-US" class="" style="font-size: 12pt; line-height: 32px; font-family: "Times New Roman", serif;">Best Regards,<o:p class=""></o:p></span></div><p class="MsoNormal" style="margin-top: 0px; margin-bottom: 0px; caret-color: rgb(0, 0, 0); line-height: 24px;"></p><div style="margin-top: 0px; margin-bottom: 0px; line-height: 24px;" class=""><span lang="EN-US" class="" style="font-size: 12pt; line-height: 32px; font-family: "Times New Roman", serif;">Yuan Fang</span></div><div class=""><div dir="auto" class="" style="caret-color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;"><br class=""><br class=""><br class=""><br class=""></div></div><br class=""></div><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">_______________________________________________</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" class="">www.max-centre.eu</a>)</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">users mailing list <a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a></span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class=""><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></span></div></blockquote></div><br class=""></div></body></html>