[Ifeffit] FOLP error in Feff calculation

[Kewei Zhao]

Dear colleagues,

I'm using Feff to simulate the EXAFS of an aqueous Ca cluster. But I got this error when I tried to include Cl in the structure (potential type 0 is Ca, 1 is O, 2 is H, and 3 is Cl):

 Feff 8.50L
 Ca in water
 Calculating potentials ...
    free atom potential and density for atom type    0
    free atom potential and density for atom type    1
    free atom potential and density for atom type    2
    free atom potential and density for atom type    3
    initial state energy
    overlapped potential and density for unique potential    0
    overlapped potential and density for unique potential    1
    overlapped potential and density for unique potential    2
    overlapped potential and density for unique potential    3
    muffin tin radii and interstitial parameters
 FOLP for POTENTIAL type   3 is too big.
 Reduce overlap using FOLP and rerun
MOVRLP-1

If I change the type 3 atom to other elements or move its position, the error is gone. However, I do not want to change the input structure. Including FOLP or AFOLP cards in the input file did not work. Is there anyway to bypass this error? Please find my input file attached.

Thanks,
Kewei Zhao

--

Kewei Zhao

Ph.D. Student

Myneni Lab

Princeton University

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