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

[VNU Quang Tran]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220929/018b0e47/attachment.html>