| Re: SCF setting about geometry optimization or variable cell optimization ( No.1 )|
- Date: 2021/06/01 13:17
- Name: T. Ozaki
I am wondering that the setting looks crude, and may cause some oscillation during optimization
due to insufficient convergence especially for the SCF convergence.
Instead, I might suggest the following setting:
Of course, you may find a proper setting for your specific system by looking at results performed
with a different parameter setting.
| Re: SCF setting about geometry optimization or variable cell optimization ( No.2 )|
- Date: 2021/06/01 16:56
- Name: Z
- Dear T. Ozaki,
Thanks for your help and advice.