| Re: convergence of optimization ( No.1 )|
- Date: 2018/10/11 14:30
- Name: Naoya Yamaguchi
Instead of "C_CA13", I think you should use "C_PBE13" for the VPS due to "scf.XcType GGA-PBE".
And, I also think "MD.Opt.criterion 1.00E-04" is too strict. Actually, I tried your input and get the convergence at "MD=306" (i.e. after 306 steps. Of course, I modified "MD.maxIter".). According to my test, you may get the convergence at "MD=11" for "MD.Opt.criterion 3E-04" (default).
| Re: convergence of optimization ( No.2 )|
- Date: 2018/10/11 23:07
- Name: sabike <email@example.com>
- Dear Naoya Yamaguchi,
Thank you for all your assistance!
I really appreciate your help in resolving the problem.