<html xmlns="http://www.w3.org/1999/xhtml" xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office"><head><!--[if gte mso 9]><xml><o:OfficeDocumentSettings><o:AllowPNG/><o:PixelsPerInch>96</o:PixelsPerInch></o:OfficeDocumentSettings></xml><![endif]--></head><body><div class="ydp39a6f88dyahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;"><div dir="ltr" data-setdir="false">Dear QE users,</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">I was trying to calculate the adsorption energy of Cl on Cr2O3 using the following methodology :<br>"<a href="https://mattermodeling.stackexchange.com/questions/9888/adsorption-calcs-using-quantum-espresso" class="ydp39a6f88denhancr_card_5550258368" rel="nofollow" target="_blank">Adsorption calcs using Quantum ESPRESSO</a>"<br></div><div><br></div><div id="ydp8bea45ddenhancr_card_5550258368" class="ydp8bea45ddyahoo-link-enhancr-card ydp8bea45ddymail-preserve-class ydp8bea45ddymail-preserve-style" style="max-width: 400px; 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min-height: 175px;"><tbody><tr><td class="ydp8bea45ddcard-richInfo2" style="text-align:left;padding:15px 0 0 15px;vertical-align:top"></td><td class="ydp8bea45ddcard-actions" style="text-align:right;padding:15px 15px 0 0;vertical-align:top"><div class="ydp8bea45ddcard-share-container"></div></td></tr></tbody></table><!--[if gte mso 9]></v:textbox></v:rect><![endif]--></td></tr></tbody></table></td></tr><tr><td><table border="0" align="center" class="ydp8bea45ddcard-info ydp8bea45ddyahoo-ignore-table" cellpadding="0" cellspacing="0" style="background:#fff;position:relative;z-index:2;width:100%;max-width:400px;border-radius:0 0 2px 2px;border-top:1px solid rgb(224, 228, 233)"><tbody><tr><td style="background-color:#ffffff;padding:16px 0 16px 12px;vertical-align:top;border-radius:0 0 0 2px"></td><td style="vertical-align:middle;padding:12px 24px 16px 12px;width:99%;font-family:YahooSans VF, YahooSans, OpenSans VF, OpenSans, Helvetica Neue, Segoe UI, Helvetica, Arial, sans-serif;border-radius:0 0 2px 0"><h2 class="ydp8bea45ddcard-title" style="font-size: 14px; line-height: 19px; margin: 0px 0px 6px; font-family: YahooSans VF, YahooSans, OpenSans VF, OpenSans, Helvetica Neue, Segoe UI, Helvetica, Arial, sans-serif; color: rgb(29, 34, 40); max-width: 314px;">Adsorption calcs using Quantum ESPRESSO</h2><p class="ydp8bea45ddcard-description" style="font-size: 12px; line-height: 16px; margin: 0px; color: rgb(151, 158, 168);">I already built a copper surface using BURAI and I used an SCF calculation to find the total energy of this surf...</p></td></tr></tbody></table></td></tr></tbody></table></td></tr></tbody></table></a><div class="ydp39a6f88dloadingSpinnerContainer" style="width: 100%; min-height: 100%;"><div class="ydp39a6f88dD_F ydp39a6f88dF_n ydp39a6f88dgl_C ydp39a6f88dab_C ydp39a6f88dH_6MGW ydp39a6f88do_h"><div class="ydp39a6f88dW_6MGW ydp39a6f88dH_6MGW ydp39a6f88dD_X ydp39a6f88dah_1PEzoz" data-test-id="loading_indicator"></div></div></div></div><div><br></div><div><br></div><div dir="ltr" data-setdir="false">However, the values always come out to be negative. As per the literature [<a href="https://doi.org/10.1016/j.actamat.2023.119477" class="ydp39a6f88denhancr_card_5807485004" rel="nofollow" target="_blank">Redirecting</a>], Cl adsorption on Cr2O3 should have positive energy.</div><div><br></div><div id="ydp888358b2enhancr_card_5807485004" class="ydp888358b2yahoo-link-enhancr-card ydp888358b2yahoo-link-enhancr-not-allow-cover ydp888358b2ymail-preserve-class ydp888358b2ymail-preserve-style" style="max-width:400px;font-family:YahooSans VF, YahooSans, OpenSans VF, OpenSans, Helvetica Neue, Segoe UI, Helvetica, Arial, sans-serif" data-url="https://doi.org/10.1016/j.actamat.2023.119477" data-type="YENHANCER" data-size="MEDIUM" contenteditable="false"><a href="https://doi.org/10.1016/j.actamat.2023.119477" style="text-decoration:none !important;color:#000 !important" class="ydp888358b2yahoo-enhancr-cardlink" rel="nofollow" target="_blank"><table border="0" class="ydp888358b2card-wrapper ydp888358b2yahoo-ignore-table" cellpadding="0" cellspacing="0" style="max-width:400px"><tbody><tr><td width="400"><table border="0" class="ydp888358b2card ydp888358b2yahoo-ignore-table" cellpadding="0" cellspacing="0" width="100%" style="max-width:400px;border-width:1px;border-style:solid;border-color:rgb(224, 228, 233);border-radius:2px"><tbody><tr><td><table border="0" class="ydp888358b2card-info ydp888358b2yahoo-ignore-table" cellpadding="0" cellspacing="0" style="background:#fff;position:relative;z-index:2;width:100%;max-width:400px;border-radius:0 0 2px 2px;border-top:1px solid rgb(224, 228, 233)"><tbody><tr><td style="background-color:#ffffff;padding:16px 0 16px 12px;vertical-align:top;border-radius:0 0 0 2px"></td><td style="vertical-align:middle;padding:12px 24px 16px 12px;width:99%;font-family:YahooSans VF, YahooSans, OpenSans VF, OpenSans, Helvetica Neue, Segoe UI, Helvetica, Arial, sans-serif;border-radius:0 0 2px 0"><h2 class="ydp888358b2card-title" style="font-size: 14px; line-height: 19px; margin: 0px 0px 6px; font-family: YahooSans VF, YahooSans, OpenSans VF, OpenSans, Helvetica Neue, Segoe UI, Helvetica, Arial, sans-serif; color: rgb(29, 34, 40); max-width: 314px;">Redirecting</h2><p class="ydp888358b2card-description" style="font-size: 12px; line-height: 16px; margin: 0px; color: rgb(151, 158, 168);"></p></td></tr></tbody></table></td></tr></tbody></table></td></tr></tbody></table></a></div><div><br></div><div><br></div><div dir="ltr" data-setdir="false">Currently, I am taking the 'Final Energy' at the end of the output file from the QE calculation after the 'relax' calculation.</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">Please let me know if I should consider any other values or if the calculation methodology needs to be changed.</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">Regards</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">Akhil Nair</div><div dir="ltr" data-setdir="false">Research scholar</div><div dir="ltr" data-setdir="false">HBNI, India</div></div></body></html>