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<p class="MsoNormal"><span lang="EN-US" style="color:#1F497D">Dear Stefano, <o:p>
</o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:#1F497D">You made me realize that I should use
<u>internal crystal coordinate of inequivalent atoms</u> instead of Cartesian ALAT !<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:#1F497D">Well, I used space group number 113. I will correct it and compare with @Paolo values from his input.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:#1F497D">Thank you<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:#1F497D">Alban<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal"><b><span style="color:windowtext;mso-fareast-language:FR">De :</span></b><span style="color:windowtext;mso-fareast-language:FR"> users <users-bounces@lists.quantum-espresso.org>
<b>De la part de</b> Stefano de Gironcoli<br>
<b>Envoyé :</b> mercredi 11 mars 2020 15:13<br>
<b>À :</b> 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>
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<p class="MsoNormal"><o:p> </o:p></p>
<h4><span lang="EN-US" style="color:red">[EXTERNE]</span><span lang="EN-US" style="font-size:12.0pt;color:red;mso-fareast-language:FR"><o:p></o:p></span></h4>
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<p><tt><span lang="EN-US" style="font-size:10.0pt">idk about the molecule but I think the bulk input has a very large valuo of celldm(3) which should be c/a not c.</span></tt><span lang="EN-US"><o:p></o:p></span></p>
<p><tt><span lang="EN-US" style="font-size:10.0pt">also the distance between O and H looks large...</span></tt><span lang="EN-US"><o:p></o:p></span></p>
<p><tt><span lang="EN-US" style="font-size:10.0pt">and by the way... Urea should be</span></tt><span lang="EN-US"> CO(NH2)2. .... that should be 8 atoms
<o:p></o:p></span></p>
<p><span lang="EN-US">your cell only has 5 .... !?<o:p></o:p></span></p>
<p><span lang="EN-US">stefano<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US">On 11/03/20 14:52, De Gary, Alban wrote:<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US">Dear users and devlopers,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> <o:p></o:p></span></p>
</blockquote>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-language:FR"><br>
<br>
<o:p></o:p></span></p>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal"><span lang="EN-US">I am trying to determine cohesive Energy of Urea.
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">I created inputs for a bulk (according to cif file) and isolated molecule.
<o:p></o:p></span></p>
<p class="MsoNormal"><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<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Can you have a look on my inputs and tell me what’s wrong please ?<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Best regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Thank you in advance for your answers<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Alban<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> <o:p></o:p></span></p>
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