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 <[email protected]> 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 > > > > STATEMENT OF CONFIDENTIALITY. > > > > This email and any attachments may contain confidential, proprietary, > privileged and/or private information. > > If received in error, please notify us immediately by reply email and then > delete this email and any attachments from your system. Thank you! > > > > > Veuillez trouver notre information relative à la protection des données > ici <https://www.evotec.com/en/about/site-information/data-protection-fr> > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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
urea.in
Description: Binary data
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