s tit
Cu foil (90K)
q
gs tab no
!Fitting Cu foil (100 K) - typical run time ~ 2 hours
!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;;2.761
!Define the structure
c acell 2.5*1.414213562
c r1 2.5
c t[1-20] 2
!Use a 7-shell cluster initially
c ns 7;str fcc
!Set the maximum length for MS paths
c plmax 14
!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 -9
c afac .95
!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 6 shells (4th order terms are required at the distance
!of the 7th shell)
c atmax 3
ref
ef;acell;a1;a2;a3;a4;a5;a6;=
c;p;c;=
c plmax 16;c atmax 4;c omax 5;ref a
c;p;c;=
!Now extend the model to 10 shells, with all 5th order paths
stop
!This will take ages
c ns 10
str fcc q
c plmax 16;c omax 5;c atmax 5
!Refine the DW factors only
ref;a1;a2;a3;a4;a5;a6;a7;a8;a[9-10];=
c;p;c;
!Save the parameters, and create a table of MS paths
pr par;
extr q;
