<!DOCTYPE html>
<html data-lt-installed="true">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body style="padding-bottom: 1px;">
<p>Dear Akhil,</p>
<p>it is impossible to give you advice because you do not provide
any detail about what you actually did, what you got, and why do
you think it is not correct. In order to get a precise answer, you
have to provide at least the full input and output, and summarize
the results in a way that the experts reading here can understand
without having to read pages of literature.<br>
</p>
<p>kind regards</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 30/08/2024 14:21, Akhil g.nair via
users wrote:<br>
</div>
<blockquote type="cite"
cite="mid:4854585.849557.1725020501402@mail.yahoo.com"><!--[if gte mso 9]><xml><o:OfficeDocumentSettings><o:AllowPNG/><o:PixelsPerInch>96</o:PixelsPerInch></o:OfficeDocumentSettings></xml><![endif]-->
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<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" moz-do-not-send="true">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; font-family: YahooSans VF, YahooSans, OpenSans VF, OpenSans, Helvetica Neue, Segoe UI, Helvetica, Arial, sans-serif; position: relative;"
data-url="https://mattermodeling.stackexchange.com/questions/9888/adsorption-calcs-using-quantum-espresso"
data-type="YENHANCER" data-size="MEDIUM"
contenteditable="false"><a
href="https://mattermodeling.stackexchange.com/questions/9888/adsorption-calcs-using-quantum-espresso"
style="text-decoration:none !important;color:#000 !important"
class="ydp8bea45ddyahoo-enhancr-cardlink" rel="nofollow"
target="_blank" moz-do-not-send="true">
<table
class="ydp8bea45ddcard-wrapper ydp8bea45ddyahoo-ignore-table"
style="max-width:400px" cellspacing="0" cellpadding="0"
border="0">
<tbody>
<tr>
<td width="400">
<table
class="ydp8bea45ddcard ydp8bea45ddyahoo-ignore-table"
style="max-width:400px;border-width:1px;border-style:solid;border-color:rgb(224, 228, 233);border-radius:2px"
width="100%" cellspacing="0" cellpadding="0"
border="0">
<tbody>
<tr>
<td class="ydp8bea45ddcard-primary-image-cell"
style="background-color: rgb(0, 0, 0); background-repeat: no-repeat; background-size: cover; position: relative; border-radius: 2px 2px 0px 0px; min-height: 175px;"
valign="top" height="175" bgcolor="#000000"
background="https://s.yimg.com/lo/api/res/1.2/YE7iyIOZ..fthgwnALPJ1Q--~A/Zmk9ZmlsbDt3PTQwMDtoPTIwMDthcHBpZD1pZXh0cmFjdA--/https://cdn.sstatic.net/Sites/mattermodeling/Img/apple-touch-icon@2.png?v=cc143db8c8c1.cf.jpg"><!--[if gte mso 9]><v:rect fill="true" stroke="false" style="width:396px;height:175px;position:absolute;top:0;left:0;"><v:fill type="frame" color="#000000" src="https://s.yimg.com/lo/api/res/1.2/YE7iyIOZ..fthgwnALPJ1Q--~A/Zmk9ZmlsbDt3PTQwMDtoPTIwMDthcHBpZD1pZXh0cmFjdA--/https://cdn.sstatic.net/Sites/mattermodeling/Img/apple-touch-icon@2.png?v=cc143db8c8c1.cf.jpg"/></v:rect><![endif]-->
<table
class="ydp8bea45ddcard-overlay-container-table ydp8bea45ddyahoo-ignore-table"
style="width:100%" cellspacing="0"
cellpadding="0" border="0">
<tbody>
<tr>
<td
class="ydp8bea45ddcard-overlay-cell"
style="background-color: transparent; border-radius: 2px 2px 0px 0px; min-height: 175px;"
valign="top" bgcolor="transparent"
background="https://s.yimg.com/cv/ae/nq/storm/assets/enhancrV21/1/enhancr_gradient-400x175.png"><!--[if gte mso 9]><v:rect fill="true" stroke="false" style="width:396px;height:175px;position:absolute;top:-18px;left:0;"><v:fill type="pattern" color="#000000" src="https://s.yimg.com/cv/ae/nq/storm/assets/enhancrV21/1/enhancr_gradient-400x175.png"/><v:textbox inset="0,0,20px,0"><![endif]-->
<table
class="ydp8bea45ddyahoo-ignore-table"
style="width: 100%; min-height: 175px;" height="175" border="0">
<tbody>
<tr>
<td
class="ydp8bea45ddcard-richInfo2"
style="text-align:left;padding:15px 0 0 15px;vertical-align:top"><br>
</td>
<td
class="ydp8bea45ddcard-actions"
style="text-align:right;padding:15px 15px 0 0;vertical-align:top"><br>
</td>
</tr>
</tbody>
</table>
<!--[if gte mso 9]></v:textbox></v:rect><![endif]--></td>
</tr>
</tbody>
</table>
</td>
</tr>
<tr>
<td>
<table
class="ydp8bea45ddcard-info ydp8bea45ddyahoo-ignore-table"
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)"
cellspacing="0" cellpadding="0" border="0"
align="center">
<tbody>
<tr>
<td
style="background-color:#ffffff;padding:16px 0 16px 12px;vertical-align:top;border-radius:0 0 0 2px"><br>
</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>
<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" moz-do-not-send="true">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" moz-do-not-send="true">
<table
class="ydp888358b2card-wrapper ydp888358b2yahoo-ignore-table"
style="max-width:400px" cellspacing="0" cellpadding="0"
border="0">
<tbody>
<tr>
<td width="400">
<table
class="ydp888358b2card ydp888358b2yahoo-ignore-table"
style="max-width:400px;border-width:1px;border-style:solid;border-color:rgb(224, 228, 233);border-radius:2px"
width="100%" cellspacing="0" cellpadding="0"
border="0">
<tbody>
<tr>
<td>
<table
class="ydp888358b2card-info ydp888358b2yahoo-ignore-table"
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)"
cellspacing="0" cellpadding="0" border="0">
<tbody>
<tr>
<td
style="background-color:#ffffff;padding:16px 0 16px 12px;vertical-align:top;border-radius:0 0 0 2px"><br>
</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>
</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>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu">www.max-centre.eu</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
<div class="moz-signature">-- <br>
<small>Dr. Lorenzo Paulatto<br>
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
phone: +33 (0)1 442 79822 / skype: paulatz<br>
<a href="http://www.impmc.upmc.fr/~paulatto/"
class="moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a>
- <a href="https://anharmonic.github.io/"
class="moz-txt-link-freetext">https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05<small></small></small></div>
</body>
<lt-container></lt-container>
</html>