On 11/20/19 7:49 PM, Park Gyuchul wrote:
I appreciate for your precious comments. Your suggestion makes my life easier! Is "distance" column is not required information in feff.inp format? (please find the part of the feff file attached. This is what I got from WebAtoms (typical cif file is used here).
Quoting from https://bruceravel.github.io/demeter/documents/Artemis/atoms/example.html#th... "The atom list is printed in the format required by FEFF. The atom list has two comment columns. The indexed atomic symbol and radial distance are written by ATOMS for your use when reading feff.inp and are ignored by FEFF." -- Bruce Ravel ------------------------------------ bravel@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS-II Lead Beamline Scientist, 6BM (BMM) Building 743, Room 114 Upton NY, 11973 Homepage: http://bruceravel.github.io/home/ Beamline: https://www.bnl.gov/ps/beamlines/beamline.php?r=6-BM Software: https://github.com/bruceravel Demeter: http://bruceravel.github.io/demeter/