<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=""><div class="">I cannot visualise your structures at the moment, however one first issue, concerning the adsorption energy calculation is that it seems that in the system WITOUTH</div><div class="">the molecule you fixed some Ti/O layers, that are instead free to relax in the adsorbed system. As such, the run with the molecule is able to lower the total energy</div><div class="">also by allowing those atoms (a lot!), that were fixed in the other run, to change their positions. The result is that the -0.66 Ry contain also the energy gain of</div><div class="">the “free” surface when you let those atoms to relax towards a lower energy configuration. So, one first check would bee to see whether the atomic positions</div><div class="">of those atoms changed a lot (for example I see the z of one Ti atom equal to 15.819807000 when it is fixed, and 16.095206282 when it is allowed to relax, this is a change</div><div class="">of ~0.3 A -> 2% of the initial coordinate, that summed over all those atoms might make a difference!).</div><div class="">In any case I would try to make a surface (with no molecule) run where all atoms are allowed to relax and see how much energy is gained with respect to your run.</div><div class=""><br class=""></div><div class="">I could give you more hints tomorrow, if I’m able to visualise the structures</div><div class=""><br class=""></div><div class="">Giovanni</div><br class=""><div class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); 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;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); 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;" class=""><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">-- <br class=""><br class="">Giovanni Cantele, PhD</span></div><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy</span></div><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class=""><a href="mailto:giovanni.cantele@spin.cnr.it" class="">e-mail: giovanni.cantele@spin.cnr.it</a></span></div><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""> <a href="mailto:gcantele@gmail.com" class="">gcantele@gmail.com</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class="">Web page:<span class="Apple-converted-space"> </span></span><a href="https://sites.google.com/view/giovanni-cantele" class="">https://sites.google.com/view/giovanni-cantele</a></div></div></div></div>
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<div><br class=""><blockquote type="cite" class=""><div class="">On 25 Jul 2018, at 19:07, Paolo Costa <<a href="mailto:paolo.costa85@gmail.com" class="">paolo.costa85@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="auto" class=""><div style="color:purple;font-family:sans-serif;font-size:12.8px" dir="auto" class=""><div style="font-size:12.8px" class="">Dear experts,</div><div style="font-size:12.8px" class=""><br class=""></div><div style="font-size:12.8px" class="">I got nonsense value of adsorption energy by computing 4-iodoanisole on top of TiO2 anastase surface (101). </div><div style="font-size:12.8px" class="">By calculating : (E<font size="1" class="">surface+anisole</font>)-E<font size="1" class="">anisole</font>-E<font size="1" class="">surface, </font>I got an adsoprtion energy of 0.66 ry (8.98 eV), which is too high. </div><div style="font-size:12.8px" class="">Now I am trying to apply the dipole correction to see if this is the problem causing an unusual adsorption energy. </div><div style="font-size:12.8px" class=""><br class=""></div></div><div style="font-family:sans-serif;font-size:12.8px" dir="auto" class="">In the following link you can find the output files:</div><div style="font-family:sans-serif;font-size:12.8px" dir="auto" class=""><span style="font-size:12.8px" class=""><a href="https://www.dropbox.com/sh/edijwg1kyp7gx31/AACD7Up1XIIULbJFToLNqsUra?dl=0" style="text-decoration-line:none;color:rgb(66,133,244)" class="">https://www.dropbox.com/sh/edijwg1kyp7gx31/AACD7Up1XIIULbJFToLNqsUra?dl=0</a></span><br class=""></div><div style="color:purple;font-family:sans-serif;font-size:12.8px" dir="auto" class=""><div style="font-size:12.8px" class=""><br class=""></div><div style="font-size:12.8px" class="">I would be glad to receive any suggestions to understand the problem. </div><div style="font-size:12.8px" class=""><br class=""></div><div style="font-size:12.8px" class="">Thanks.</div><div style="font-size:12.8px" dir="auto" class=""><br class=""></div><div style="font-size:12.8px" dir="auto" class="">Paolo</div></div></div>
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