[Ifeffit] Problem with creation of feff paths for americium in artemis

[Froehlich, Daniel]

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