[QE-users] Problem of convergence

[Stefano de Gironcoli]

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.

also the distance between O and H looks large...

and by the way... Urea should be CO(NH2)2. .... that should be 8 atoms

your cell only has 5 .... !?

stefano

On 11/03/20 14:52, De Gary, Alban wrote:
>
> Dear users and devlopers,
>

> I am trying to determine cohesive Energy of Urea.
>
> I created inputs for a bulk (according to cif file) and isolated 
> molecule.
>
> 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
>
> Can you have a look on my inputs and tell me what’s wrong please ?
>
> Best regards,
>
> Thank you in advance for your answers
>
> Alban
>
> STATEMENT OF CONFIDENTIALITY.
>
> This email and any attachments may contain confidential, proprietary, 
> privileged and/or private information.
>
> If received in error, please notify us immediately by reply email and 
> then delete this email and any attachments from your system. Thank you!
>
> Veuillez trouver notre information relative à la protection des 
> données ici 
> <https://www.evotec.com/en/about/site-information/data-protection-fr>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200311/23e8d4c3/attachment.html>