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

[De Gary, Alban]

Dear Paolo,
Cell dimensions in your input seems to be in Angstrom or it is converted in bohr ? Why did you use only 2 Kpoints grid ?
I replaced Cartesian in ALAT by internal crystal coordinate of inequivalent atoms in my input Urea-bulk as supposed @Stefano. It is more adapted to my coordinates, but without success for the convergence of both calculation
Alban


De : users <users-bounces at lists.quantum-espresso.org> De la part de Paolo Giannozzi
Envoyé : mercredi 11 mars 2020 15:20
À : Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Objet : DMARC ViolationDKIM Violation[SPF Violation] Re: [QE-users] Problem of convergence

[EXTERNE]
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<mailto: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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