[Ifeffit] How to use "OVERLAP" card?

Jun Lin jlin1978 at gmail.com
Tue May 8 03:32:15 CDT 2007


Hi everybody:

It is the first time I send mail to this list.

I wanna use OVERLAP of Feff8.4 to design a structure for my analysis, but
the program give error message as followed:

 > Feff 8.40
 > OVERLAP:
 > Expert option, please read documentation carefully and check your
results.
 > OVERLAP:
 > Expert option, please read documentation carefully and check your
results.
 > My test for OVERLAP
 > Absorbing atom coords not specified.
 > Cannot find multiple scattering paths.
 > RDINP
 > STOP   statement executed

in my feff.inp, I wrote like this:
      TITLE My test for OVERLAP
      *         pot    xsph  fms   paths genfmt ff2chi
     CONTROL   1      1     1     1     1      1
     PRINT     0      0     0     0     0      0
     POTENTIALS
     *    ipot   Z  element            * l_scmt  l_fms   stoichiometry
            0   26   Fe
            1   7    N
     OVERLAP 0
        0    1    0.00
        1    4    1.15
     END

Is there anyone give me some suggestion? Thanks!

Lin Jun
-- 
Shanghai Institute of Applied Physics, Chinese Academy of Sciences
No. 2019, Baojia Road,
Jiading District, Shanghai,China 201800
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