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<p><tt>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.</tt></p>
<p><tt>also the distance between O and H looks large...</tt></p>
<p><tt>and by the way... Urea should be</tt> CO(NH2)2. .... that
should be 8 atoms <br>
</p>
<p>your cell only has 5 .... !?<br>
</p>
<p>stefano<br>
</p>
<div class="moz-cite-prefix">On 11/03/20 14:52, De Gary, Alban
wrote:<br>
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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>
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<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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