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SETPOT: Grid of insufficient extent #103

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mtabulo opened this issue Feb 25, 2023 · 1 comment
Open

SETPOT: Grid of insufficient extent #103

mtabulo opened this issue Feb 25, 2023 · 1 comment

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@mtabulo
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mtabulo commented Feb 25, 2023

I was running a rwfnestimate calculation for Barium, using a CSF of:
[Xe] 6s(2,)
[Xe] 6s(1,
)5d(1,)
[Xe] 5d(2,
)

Double excitations and with the active orbitals:
10s,9p,9d,7f,7g,7h,7i

I received the error:
SETPOT: Grid of insufficient extent.

Wondering if this is a limitation of the program/calculations, or if it's a physical hardware limitation of my computer?

I can increase the principle quantum number above 10, so I don't think that's the issue, but I can't seem to increase the orbital angular momentum number past 5 (h).

@s-rathi
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s-rathi commented Mar 27, 2023

@mtabulo You can try changing the grid parameters. How to change the parameters is explained in GRASP2018 manual.

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