weightinfile +bweightslms
weightoutfile +bwsum


name Fe3dup
    atom Fe sites 1 orbitals 3d spin up

name Fe3ddn
    atom Fe sites 1 orbitals 3d spin dn

name Fe4s
    atom Fe sites 1 orbitals 4s spin both
    
name Fe4p
    atom Fe sites 1 orbitals 4p spin both
