I would say that an energy cutoff of 25 Ry is way too small. I also work on organic molecules, and I use 90 Ry (and 900 Ry for ecutrho) with PSlib 1.0.0 US to get errors lower than 1 meV/atom.
@Paolo: I wonder how relevant it is to use smearing in an organic compound (unless it has conducting or semi-conducting capabilities). Could you tell why it would be something to do? Xavier B. ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of Paolo Giannozzi <p.gianno...@gmail.com> Sent: Wednesday, June 23, 2021 2:04 AM To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> Subject: Re: [QE-users] scf of organic molecule does not converge It works decently well if you add a smearing (and a few more bands, but this is done automatically): occupations = 'smearing' smearing = 'gaussian' degauss = 0.01 Paolo On Wed, Jun 23, 2021 at 8:12 AM Haoran Wang <whr1...@gmail.com<mailto:whr1...@gmail.com>> wrote: Hi QE users, I have been trying to run the scf of a molecule below for many days. It never converged. The configuration is from Gaussian optimization, so it should be sensible. I did try other configurations obtained from MD simulations and still no convergence. I tried different pseudo-potentials (PBE-PAW, PBE-US, LDA-US) and also tried tuning the parameters (mixing_beta, mixing_mode, ecutrho...), still no convergence. Could somebody help me and see why this happens? Thanks, Haoran Wang Utah State University ************************************************************************************** _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2F&data=04%7C01%7Cxavbdlt%40uic.edu%7C75a59a09758a49b4beff08d936155a01%7Ce202cd477a564baa99e3e3b71a7c77dd%7C0%7C0%7C637600288347248710%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=k7y6WVO9RKmaAPATUcG70ZCbsLL4MbtrgXDwaMuYaJA%3D&reserved=0>) users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users<https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=04%7C01%7Cxavbdlt%40uic.edu%7C75a59a09758a49b4beff08d936155a01%7Ce202cd477a564baa99e3e3b71a7c77dd%7C0%7C0%7C637600288347248710%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=QjmlzWcucfOpFQHPpVCYt3rtx%2FzR8WsrP05pEMSPLrg%3D&reserved=0> -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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