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errors in Indium PAO file?
Date: 2018/06/29 17:46
Name: Tomonori Tanaka   <tanaka.t.bj@m.titech.ac.jp>

Dear Professor Ozaki and Developers

I noticed strange behaviors of radial functions in Indium PAO file.


I'm developing a program to product a partial charge density from LCAO coefficients.
So, I checked radial function in Indium PAO file (In11.0.pao) in "Database (2013) of optimized VPS and PAO" and
/openmx3.8/DFT_DATA13/PAO .

As a result, L=0 and L=1 orbital have strange behaviors.
Orbitals at node=0 (mu=0?) are maybe consistent.
But orbitals at node=1 (mu=1) have more nodes than 1, and have unnatural oscillation.

This behaviors are found in other Indium PAO files (In7.0.pao and In9.0.pao).
I'd like to know that these files are correct?

Best regards,
Tomonori Tanaka
メンテ
Page: [1]

Re: errors in Indium PAO file? ( No.1 )
Date: 2018/08/07 17:10
Name: T. Ozaki

Hi,

> 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.


Regards,

TO
メンテ
Re: errors in Indium PAO file? ( No.2 )
Date: 2018/08/15 07:27
Name: Tomonori Tanaka  <tanaka.t.bj@m.titech.ac.jp>

Dear Prof. Ozaki

Thank you for your reply and help.
I accept your explanation.
I'll study the orbital optimization method.

Best regards,
Tomonori Tanaka
メンテ

Page: [1]

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