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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">For the isolated molecule, I wanted to make sure that no interaction would be possible. I fixed 20 Angstrom (units for QE are Ry)<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:#1F497D">I think bulk structure is fine. I found everywhere the same.
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:#1F497D">Did you tried to open it on VESTA? It is assuming that NH2 groups are symmetric and so with the replication of the lattice in 3D space, the overall structure is like you want to have it.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:#1F497D">There are two possibilities for O-H distance. In crystal lattice Urea is C2v but in gas phase C2 anti. Here I use C2v (even if the molecule is isolated) because I want the same structure in the crystal
for the calculation of cohesive energy.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:#1F497D">D(O-H) = 2.48070 A<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 style="color:red">[EXTERNE]</span><span style="font-size:12.0pt;color:red;mso-fareast-language:FR"><o:p></o:p></span></h4>
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<p><tt><span 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><o:p></o:p></p>
<p><tt><span style="font-size:10.0pt">also the distance between O and H looks large...</span></tt><o:p></o:p></p>
<p><tt><span style="font-size:10.0pt">and by the way... Urea should be</span></tt> CO(NH2)2. .... that should be 8 atoms
<o:p></o:p></p>
<p>your cell only has 5 .... !?<o:p></o:p></p>
<p>stefano<o:p></o:p></p>
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<p class="MsoNormal">On 11/03/20 14:52, De Gary, Alban wrote:<o:p></o:p></p>
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<p class="MsoNormal"><span lang="EN-US">Dear users and devlopers,</span><o:p></o:p></p>
<p class="MsoNormal"><span lang="EN-US"> </span><o:p></o:p></p>
</blockquote>
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<br>
<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US">I am trying to determine cohesive Energy of Urea.
</span><o:p></o:p></p>
<p class="MsoNormal"><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"><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"><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"><span lang="EN-US"> </span><o:p></o:p></p>
<p class="MsoNormal"><span lang="EN-US">Best regards,</span><o:p></o:p></p>
<p class="MsoNormal"><span lang="EN-US">Thank you in advance for your answers</span><o:p></o:p></p>
<p class="MsoNormal"><span lang="EN-US">Alban</span><o:p></o:p></p>
<p class="MsoNormal"><span lang="EN-US"> </span><o:p></o:p></p>
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