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

[De Gary, Alban]

Dear Stefano,

You made me realize that I should use internal crystal coordinate of inequivalent atoms instead of Cartesian ALAT !
Well, I used space group number 113. I will correct it and compare with @Paolo values from his input.
Thank you

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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