| Re: errors in Indium PAO file? ( No.1 )|
- Date: 2018/08/07 17:10
- Name: T. Ozaki
> But orbitals at node=1 (mu=1) have more nodes than 1, and have unnatural oscillation.
The PAO files in the Database(2013) were generated by the orbital optimization method.
Thus, the number of nodes can be different from what you expected.
| Re: errors in Indium PAO file? ( No.2 )|
- Date: 2018/08/15 07:27
- Name: Tomonori Tanaka <firstname.lastname@example.org>
- Dear Prof. Ozaki
Thank you for your reply and help.
I accept your explanation.
I'll study the orbital optimization method.