How to use "OVERLAP" card?
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
Hi Jun, That keyword is explained here: http://feff.phys.washington.edu/feff/wiki/index.php?title=OVERLAP I think the problem is that you have not specified the SS keyword: http://feff.phys.washington.edu/feff/wiki/index.php?title=SS I use the overlap/ss thing in feff very infrequently. My preference is to start from a known structure that is somehow similar to the material I am investigating. For example, if I were to look at amorphous germanium, I would use crystalline germanium as my starting point. I would then construct the model in such a way that I parameterize the differences between the starting structure and what I expect to find in the data. I'd recommend reading papers by Scott Calvin or Anatoly Frenkel on nanoparticles or by Shelly Kelly on uranium in biogeochemical systems for excellent examples of how that sort of analysis is done. Hope that helps, B On Tuesday 08 May 2007, Jun Lin wrote:
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
-- Bruce Ravel ---------------------------------------------- bravel@anl.gov Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793 My homepage: http://cars9.uchicago.edu/~ravel EXAFS software: http://cars9.uchicago.edu/~ravel/software/
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Bruce Ravel -
Jun Lin