 Re: same PAOs ( No.1 ) |
- Date: 2012/08/28 17:52
- Name: T. Ozaki
- Hi,
Each element has different radial functions.
For example, the radial function of Be is found at
http://www.jaist.ac.jp/~t-ozaki/vps_pao2011/Be/Be7.0.pao
and you can see
<pseudo.atomic.orbitals.L=0
-8.000000000000000 0.000335462627903 0.273377733942556 ......
where the 3rd column is the first radial function for L=0.
On the other hand, the radial function of Zn is found at
http://www.jaist.ac.jp/~t-ozaki/vps_pao2011/Zn/Zn_Soft/Zn6.0S.pao
and you can see
<pseudo.atomic.orbitals.L=0
-8.199999999999999 0.000274653569972 0.162499831443025 .....
where the 3rd column is the first radial function for L=0.
So, one can easily confirm that they are different from each other.
Regards,
TO
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| Re: same PAOs ( No.2 ) |
- Date: 2012/08/29 03:06
- Name: Julio Aguiar <jaguiar@arn.gob.ar>
- Dear Dr. Ozaki:
I am totally agree with you, I find "similar form", not equal. Moreover, I am referring the results of calculation with openmx. A new calculation shows: the PAO 2s2 of Beryllium is "similar form" to 6s2 of Tungsten. This may be correct or is it a mere coincidence?.
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| Re: same PAOs ( No.3 ) |
- Date: 2012/08/29 09:20
- Name: T. Ozaki
- Hi,
The first function for L=0 does not have node for any element, and they are generated
by a norm-conserving pseudopotential method. So, if the cutoff radius is the same as
that for others, they look similar more or less.
Regards,
TO
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| Re: same PAOs ( No.4 ) |
- Date: 2012/09/03 23:59
- Name: Julio Aguiar <jaguiar@arn.gob.ar>
Dear Dr. Ozaki:
It has been helpful, thank you very much.
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same PAOs