[QE-users] [EXT] Re: Convergence Not Achived in one-step SCF Calculation

[Wenda Wu]

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 <users-bounces at lists.quantum-espresso.org> on behalf of VNU Quang Tran <tranquang at vnu.edu.vn>
Sent: Wednesday, September 28, 2022 18:20
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
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

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