| Re: Too violet variation of "Uele" value under Electric field calculation ? ( No.1 )|
- Date: 2008/06/11 11:53
- Name: T.Ozaki
Did you obtain the converged result when you perform the optimization
without electric field ?
I think that the SCF oscillation may not come from applying the electric field.
For example, you can find an example, H2O-EF.dat, in work/input_example.
In this case, the SCF iteration converges rapidly even if the electric field
The oscillation may be suppressed by setting the following keywords:
Also, I noticed that you used
This is a too large criterion which can bring the oscillation in the geometry
optimization because of inaccuracy of caculated forces.
Of course, a set of proper parameters depends on system.
looking for the proper parameters may lead to saving computational time.
| Re: Too violet variation of "Uele" value under Electric field calculation ? ( No.2 )|
- Date: 2008/06/12 20:20
- Name: Huei-Ru Fuh <email@example.com>
- Dear Prof. Ozaki,
Thank you very much for you help.