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 <[email protected]> De la part de Paolo Giannozzi Envoyé : mercredi 11 mars 2020 15:20 À : Quantum ESPRESSO users Forum <[email protected]> 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 <[email protected]<mailto:[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://ddec1-0-en-ctp.trendmicro.com:443/wis/clicktime/v1/query?url=https%3a%2f%2fwww.evotec.com%2fen%2fabout%2fsite%2dinformation%2fdata%2dprotection%2dfr&umid=b2dfa286-f0bf-41ff-b5c4-99923f323962&auth=670e6529b563b7dbb42ee90dda0d50ae13dc637b-d024c96fb51858fb3980476f040ec0379c576b57> _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<https://ddec1-0-en-ctp.trendmicro.com:443/wis/clicktime/v1/query?url=http%3a%2f%2fwww.max%2dcentre.eu%2fquantum%2despresso&umid=b2dfa286-f0bf-41ff-b5c4-99923f323962&auth=670e6529b563b7dbb42ee90dda0d50ae13dc637b-d5ee53a8c29563503d1ff90eb0332fe17ae9c20d>) users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users<https://ddec1-0-en-ctp.trendmicro.com:443/wis/clicktime/v1/query?url=https%3a%2f%2flists.quantum%2despresso.org%2fmailman%2flistinfo%2fusers&umid=b2dfa286-f0bf-41ff-b5c4-99923f323962&auth=670e6529b563b7dbb42ee90dda0d50ae13dc637b-bdbe38929cc22e19ea0248577af32d5a955c1db7> -- 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 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! 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
