Hi Tran, I tried to reduce mixing_beta to 0.3 and ecutwfc to 30.0. The simulation converged after 70 steps of iteration.
Many thanks for your suggestions. Have a nice day! 🙂 Sincerely yours, Wenda Wu PhD Student Office: Widstoe Hall 306 Tel: 435-799-7818 Department of Chemistry & Biochemistry Utah State University 0300 Old Main Hill Logan, UT, 84322-0300 ________________________________ From: users <[email protected]> on behalf of VNU Quang Tran <[email protected]> Sent: Wednesday, September 28, 2022 18:20 To: Quantum ESPRESSO users Forum <[email protected]> Subject: [EXT] Re: [QE-users] Convergence Not Achived in one-step SCF Calculation Hi Wenda Wu, You may want to play with mixing_beta and smearing. Otherwise, you may try with ecutwfc, k-point if they are not checked for convergence. Increasing the number of iterations does not usually help. Tran Van Quang VNU CAUTION: This email originated from outside of USU. If this appears to be a USU employee, beware of impersonators. Do not click links, reply, download images, or open attachments unless you verify the sender’s identity and know the content is safe.
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