[QE-users] DMARC ViolationDKIM Violation[SPF Violation] Re: Problem of convergence

[De Gary, Alban]

Dear Stefano,

For the isolated molecule, I wanted to make sure that no interaction would be possible. I fixed 20 Angstrom (units for QE are Ry)
I think bulk structure is fine. I found everywhere the same.
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.
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.
D(O-H) = 2.48070 A

Alban

De : users <users-bounces at lists.quantum-espresso.org> De la part de Stefano de Gironcoli
Envoyé : mercredi 11 mars 2020 15:13
À : users at lists.quantum-espresso.org
Objet : DMARC ViolationDKIM Violation[SPF Violation] Re: [QE-users] Problem of convergence

[EXTERNE]

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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