[Ifeffit] Error in Running XANES on FEFF8.4 for Cobalt based cluster

Bruce Ravel bravel at bnl.gov
Thu Jul 30 09:51:30 CDT 2015


On 07/30/2015 10:49 AM, Bruce Ravel wrote:
>> 1. *Using the FOLP card*: The actual cluster size is about 180 atoms
>> extending upto 18 A in radial distance from the central cobalt atom. But
>> there are quite a few instances of Hydrogen atoms that are too close. I
>> tried the FOLP with the recommendation for Hydrogen of 0.8, I seem to
>> get a syntax type error, that i cant figure out. I checked the crystal
>> structure and the smallest hydrogen bond distance is 0.89 A. (I have
>> attached the corresponding input and log file with suffix 'full cluster')
>
> In Feff the "TWO ATOMS VERY CLOSE TOGETHER" message gets shouted at you
> when you have atoms that are separated by 1.75 Angstroms or less.  That
> message has nothing to do with the FOLP setting.

Oops!  That message is triggered for atoms separated by 1.75 bohr, which 
is about 0.92 Angstrom.

B


-- 
  Bruce Ravel  ------------------------------------ bravel at bnl.gov

  National Institute of Standards and Technology
  Synchrotron Science Group at NSLS-II
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  Upton NY, 11973

  Homepage:    http://bruceravel.github.io/home/
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