[QE-users] Problem of convergence

[Paolo Giannozzi]

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.

Paolo

On Wed, Mar 11, 2020 at 2:53 PM De Gary, Alban <Alban.DeGary at evotec.com>
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
>
>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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