s tit
Cu foil (90K)
q
gs tab no
s tit
Cu foil (90K)
q
gs tab no
alias pcp;gs d p;cp;gs d t
alias pp;gs d p;p;gs d t
!Fitting Cu foil (100 K) - typical run time ~ 10 minutes
!Read in the data
r ex;culn.exn;;;;;
!Define the atom-types
c atom[1-2] cu
!Calulate the potentials
ca pot;;;;;;;;;;;
!Calculate the phaseshifts - increment the core width to allow for
!experimental resolution
ca ph;y;;2.761
!Define the structure
c acell 2.5*1.414213562
c r1 2.5
c t[1-20] 2
!Use a 4-shell cluster initially
c ns 4;str fcc
!Set the maximum length for MS paths
c plmax 12
!Guess some initial values for the Debye-Waller factors
c a1 .01;c a[2-20] .02
!Initial value of EF (the refinement will not work well if you
!start from 0)
c ef 1
!Switch on MS - only third order, two different scatterers so far
s ms al
!Refine EF, ACELL and A1
ref
ef;acell;a1;=
c;p;c;=
!Now include all third order paths. Refine the DW factors for the
!first 4 shells 
c atmax 3
ref
ef;acell;a1;a2;a3;a4;=
c;p;c;
!Save the parameters, and create a table of MS paths
pr par;
extr q;
!A really good fit to the spectrum requires more shells.
