<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
<meta name="Generator" content="Microsoft Word 15 (filtered medium)">
<style><!--
/* Font Definitions */
@font-face
{font-family:"Cambria Math";
panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0cm;
margin-bottom:.0001pt;
font-size:12.0pt;
font-family:"Times New Roman",serif;}
h4
{mso-style-priority:9;
mso-style-link:"Titre 4 Car";
mso-margin-top-alt:auto;
margin-right:0cm;
mso-margin-bottom-alt:auto;
margin-left:0cm;
font-size:12.0pt;
font-family:"Times New Roman",serif;}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
{mso-style-priority:99;
color:purple;
text-decoration:underline;}
p.msonormal0, li.msonormal0, div.msonormal0
{mso-style-name:msonormal;
mso-margin-top-alt:auto;
margin-right:0cm;
mso-margin-bottom-alt:auto;
margin-left:0cm;
font-size:12.0pt;
font-family:"Times New Roman",serif;}
span.Titre4Car
{mso-style-name:"Titre 4 Car";
mso-style-priority:9;
mso-style-link:"Titre 4";
font-family:"Calibri Light",sans-serif;
color:#2E74B5;
font-style:italic;}
span.EmailStyle19
{mso-style-type:personal-reply;
font-family:"Calibri",sans-serif;
color:#1F497D;}
.MsoChpDefault
{mso-style-type:export-only;
font-size:10.0pt;}
@page WordSection1
{size:612.0pt 792.0pt;
margin:70.85pt 70.85pt 70.85pt 70.85pt;}
div.WordSection1
{page:WordSection1;}
--></style><!--[if gte mso 9]><xml>
<o:shapedefaults v:ext="edit" spidmax="1026" />
</xml><![endif]--><!--[if gte mso 9]><xml>
<o:shapelayout v:ext="edit">
<o:idmap v:ext="edit" data="1" />
</o:shapelayout></xml><![endif]-->
</head>
<body lang="FR" link="blue" vlink="purple">
<div class="WordSection1">
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D;mso-fareast-language:EN-US">Dear Paolo,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D;mso-fareast-language:EN-US">Cell dimensions in your input seems to be in Angstrom or it is converted in bohr ? Why did you use only 2 Kpoints grid
? <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D;mso-fareast-language:EN-US">I replaced Cartesian in ALAT by</span><span lang="EN-US" style="color:#1F497D">
<u>internal crystal coordinate of inequivalent atoms </u>in my input Urea-bulk as supposed @Stefano<u>.</u> It is more adapted to my coordinates, but without success for the convergence of both calculation</span><span lang="EN-US" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D;mso-fareast-language:EN-US"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D;mso-fareast-language:EN-US">Alban<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<div>
<div style="border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0cm 0cm 0cm">
<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">De :</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> users <users-bounces@lists.quantum-espresso.org>
<b>De la part de</b> Paolo Giannozzi<br>
<b>Envoyé :</b> mercredi 11 mars 2020 15:20<br>
<b>À :</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Objet :</b> DMARC ViolationDKIM Violation[SPF Violation] Re: [QE-users] Problem of convergence<o:p></o:p></span></p>
</div>
</div>
<p class="MsoNormal"><o:p> </o:p></p>
<h4><span style="color:red">[EXTERNE]<o:p></o:p></span></h4>
<div>
<div>
<div>
<p class="MsoNormal">Once upon a time I made some tests on crystal and molecular urea (and it took me some time to I figure out its structure). The attached input is for crystal urea.<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal">Paolo<o:p></o:p></p>
</div>
</div>
<p class="MsoNormal"><o:p> </o:p></p>
<div>
<div>
<p class="MsoNormal">On Wed, Mar 11, 2020 at 2:53 PM De Gary, Alban <<a href="mailto:Alban.DeGary@evotec.com">Alban.DeGary@evotec.com</a>> wrote:<o:p></o:p></p>
</div>
<blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm">
<div>
<div>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">Dear users and devlopers,</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US"> </span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">I am trying to determine cohesive Energy of Urea.
</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">I created inputs for a bulk (according to cif file) and isolated molecule.
</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">Unfortunately, it is hard to make it converge… I tried to optimize as much as possible every factor adapted to my problem, but I’m really stuck</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">Can you have a look on my inputs and tell me what’s wrong please ?</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US"> </span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">Best regards,</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">Thank you in advance for your answers</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">Alban</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US"> </span><o:p></o:p></p>
</div>
<p class="MsoNormal"><span lang="EN-US" style="font-size:7.5pt;font-family:"Arial",sans-serif">STATEMENT OF CONFIDENTIALITY.</span><o:p></o:p></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:7.5pt;font-family:"Arial",sans-serif"> </span><o:p></o:p></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:7.5pt;font-family:"Arial",sans-serif">This email and any attachments may contain confidential, proprietary, privileged and/or private information.
</span><o:p></o:p></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:7.5pt;font-family:"Arial",sans-serif">If received in error, please notify us immediately by reply email and then delete this email and any attachments from your system. Thank you!</span><o:p></o:p></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:7.5pt;font-family:"Arial",sans-serif"> </span><o:p></o:p></p>
<p class="MsoNormal"> <o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Arial",sans-serif">Veuillez trouver notre information relative à la protection des données
<a href="https://ddec1-0-en-ctp.trendmicro.com:443/wis/clicktime/v1/query?url=https%3a%2f%2fwww.evotec.com%2fen%2fabout%2fsite%2dinformation%2fdata%2dprotection%2dfr&umid=b2dfa286-f0bf-41ff-b5c4-99923f323962&auth=670e6529b563b7dbb42ee90dda0d50ae13dc637b-d024c96fb51858fb3980476f040ec0379c576b57" target="_blank">
ici</a></span> <o:p></o:p></p>
</div>
<p class="MsoNormal">_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="https://ddec1-0-en-ctp.trendmicro.com:443/wis/clicktime/v1/query?url=http%3a%2f%2fwww.max%2dcentre.eu%2fquantum%2despresso&umid=b2dfa286-f0bf-41ff-b5c4-99923f323962&auth=670e6529b563b7dbb42ee90dda0d50ae13dc637b-d5ee53a8c29563503d1ff90eb0332fe17ae9c20d" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">
users@lists.quantum-espresso.org</a><br>
<a href="https://ddec1-0-en-ctp.trendmicro.com:443/wis/clicktime/v1/query?url=https%3a%2f%2flists.quantum%2despresso.org%2fmailman%2flistinfo%2fusers&umid=b2dfa286-f0bf-41ff-b5c4-99923f323962&auth=670e6529b563b7dbb42ee90dda0d50ae13dc637b-bdbe38929cc22e19ea0248577af32d5a955c1db7" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><o:p></o:p></p>
</blockquote>
</div>
<p class="MsoNormal"><br clear="all">
<br>
-- <o:p></o:p></p>
<div>
<div>
<div>
<div>
<div>
<p class="MsoNormal" style="margin-bottom:12.0pt">Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<o:p></o:p></p>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US
style='FONT-SIZE: 10pt; FONT-FAMILY: "Verdana","sans-serif"; mso-ansi-language: EN-US'><FONT
face=Arial><FONT size=1>STATEMENT OF
CONFIDENTIALITY.<o:p></o:p></FONT></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US
style='FONT-SIZE: 10pt; FONT-FAMILY: "Verdana","sans-serif"; mso-ansi-language: EN-US'><o:p><FONT
size=1 face=Arial> </FONT></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US
style='FONT-SIZE: 10pt; FONT-FAMILY: "Verdana","sans-serif"; mso-ansi-language: EN-US'><FONT
face=Arial><FONT size=1>This email and any attachments may contain confidential,
proprietary, privileged and/or private information.
<o:p></o:p></FONT></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US
style='FONT-SIZE: 10pt; FONT-FAMILY: "Verdana","sans-serif"; mso-ansi-language: EN-US'><FONT
face=Arial><FONT size=1>If received in error, please notify us immediately by
reply email and then delete this email and any attachments from your system.
Thank you!<o:p></o:p></FONT></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US
style='FONT-SIZE: 10pt; FONT-FAMILY: "Verdana","sans-serif"; mso-ansi-language: EN-US'><o:p><FONT
size=1 face=Arial> </FONT></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US
style='FONT-SIZE: 10pt; FONT-FAMILY: "Verdana","sans-serif"; mso-ansi-language: EN-US'><o:p></o:p></SPAN> </P>
<FONT size=1 face=Arial>Veuillez trouver notre information relative
à la protection des données <A
href="https://www.evotec.com/en/about/site-information/data-protection-fr">ici</A></FONT>
</body>
</html>