Problem with creation of feff paths for americium in artemis
Dear Sir or Madam, We are looking forward to a beamtime investigating americium complexes and I wanted to create feff-paths for americium sulfate by using crystallographic data of europium sulfate and replacing Eu by Am. Atoms runs well and creates the feff.inp but when I then try tu run Feff I just get the error message Feff 6L.02 ? Eu H4 N O8 S2 Ruiz-Valero, Caridad New catalytically active neodymium sulfate Calculating potentials and phases... free atom potential and density for atom type 0 cannot remove an electron from this level Fatal Error: at GETORB-1 Their seems to be a problem with the atomic number because if I change Z=95 to 94 it runs without any problem. Is it possible to run it anyway with Z=95 or must I go for 94 instead which is the atomic number of Pu? Furthermore, I wanted to calculate the potentials with SCF approach but I read a lot of "google search results" without finding any helpful information.Or isn't it needed at all...? Many thanks in advance and best regards Daniel Fröhlich ______________________________________________ Dr. Daniel Fröhlich Physikalisch-Chemisches Institut Ruprecht-Karls-Universität Heidelberg Im Neuenheimer Feld 253 D-69120 Heidelberg, Germany Institut für Nukleare Entsorgung (INE) Karlsruher Institut für Technologie (KIT) Campus Nord P.O. Box 3640 D-76021 Karlsruhe, Germany
Hi Daniel
We are looking forward to a beamtime investigating americium complexes and I wanted to create feff-paths for americium sulfate by using crystallographic data of europium sulfate and replacing Eu by Am. Atoms runs well and creates the feff.inp but when I then try tu run Feff I just get the error message
Feff 6L.02 ? Eu H4 N O8 S2 Ruiz-Valero, Caridad New catalytically active neodymium sulfate Calculating potentials and phases... free atom potential and density for atom type 0 cannot remove an electron from this level Fatal Error: at GETORB-1
Their seems to be a problem with the atomic number because if I change Z=95 to 94 it runs without any problem. Is it possible to run it anyway with Z=95 or must I go for 94 instead which is the atomic number of Pu?
I took a quick look at the feff6 source code (line 271 and following at https://github.com/newville/ifeffit/blob/master/src/feff6/getorb.f). I don't see how Americium could ever work in Feff6. The error you mention seems guaranteed to be generated unless you do something unusual with the feff.inp file. It does seem like the problem would go away for Am if you defined Cm in getorb.f and recompiled Feff. I understand that might be a tall order -- it's just a suggestion ... I have never needed to look at Am -- does anyone else here have any experience with feff6 and Am? Seems to me that you have two options, (1) use Pu as the central atom, at least so you have something to start with, (2) try a more recent -- but not free and not distributed with Ifeffit -- version of Feff. I don't know one way or the other if later versions of Feff handle atoms above Pu any differently.
Furthermore, I wanted to calculate the potentials with SCF approach but I read a lot of "google search results" without finding any helpful information.Or isn't it needed at all...?
Feff6 does not do self-consistency. That was introduced in Feff8. Ifeffit ships with the free version of Feff6. If you look through the archives of this mailing list, you will see discussion of using later versions of Feff in place of Feff6 with Artemis. B -- Bruce Ravel ------------------------------------ bravel@bnl.gov National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 My homepage: http://xafs.org/BruceRavel EXAFS software: http://cars9.uchicago.edu/ifeffit/Demeter
participants (2)
-
Bruce Ravel -
Froehlich, Daniel