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
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