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@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS-II Building 535A Upton NY, 11973 Homepage: http://bruceravel.github.io/home/ Software: https://github.com/bruceravel Demeter: http://bruceravel.github.io/demeter/