* This feff8 file was generated by Demeter 0.9.20
* Demeter written by and copyright (c) Bruce Ravel, 2006-2014
* --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--
* title = Copper example
* space = fcc
* a = 3.61000 b = 3.61000 c = 3.61000
* alpha = 90.00000 beta = 90.00000 gamma = 90.00000
* rmax = 8.00000 core = cu
* shift = 0 0 0
* atoms
* # el. x y z tag
* Cu 0.00000 0.00000 0.00000 Cu
* --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--
* --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--
* total mu*x=1: 4.057 microns, unit edge step: 4.726 microns
* specific gravity: 8.971
* --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--
* normalization correction: 0.00046 ang^2
* --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--
TITLE Copper example
* Cu K edge energy = 8979 eV
EDGE K
S02 0
* pot xsph fms paths genfmt ff2chi
CONTROL 1 1 1 1 1 1
PRINT 1 0 0 0 0 3
* ixc [ Vr Vi ] *** ixc=0 means to use Hedin-Lundqvist
EXCHANGE 0
*** Radius for self-consistent pots (2 shells is a good choice)
* r_scf [ l_scf n_scf ca ] *** l_scf = 0 for a solid, 1 for a molecule
* SCF 4
* kmax [ delta_k delta_e ] *** Upper limit of XANES calculation.
* XANES 4.0
* r_fms l_fms *** Radius for Full Mult. Scatt. l_fms = 0 for a solid, 1 for a molecule
* FMS 14.33531 0
* emin emax eimag *** Energy grid over which to calculate DOS functions
* LDOS -30 20 0.1
*** for EXAFS: RPATH 5.0 and uncomment the EXAFS card
RPATH 5.2
EXAFS 20
POTENTIALS
* ipot Z element l_scmt l_fms stoichiometry
0 29 Cu 2 2 0.001
1 29 Cu 2 2 1
ATOMS * this list contains 177 atoms
* x y z ipot tag distance
0.00000 0.00000 0.00000 0 Cu 0.00000
1.80500 1.80500 0.00000 1 Cu.1 2.55266
-1.80500 1.80500 0.00000 1 Cu.1 2.55266
1.80500 -1.80500 0.00000 1 Cu.1 2.55266
-1.80500 -1.80500 0.00000 1 Cu.1 2.55266
1.80500 0.00000 1.80500 1 Cu.1 2.55266
-1.80500 0.00000 1.80500 1 Cu.1 2.55266
0.00000 1.80500 1.80500 1 Cu.1 2.55266
0.00000 -1.80500 1.80500 1 Cu.1 2.55266
1.80500 0.00000 -1.80500 1 Cu.1 2.55266
-1.80500 0.00000 -1.80500 1 Cu.1 2.55266
0.00000 1.80500 -1.80500 1 Cu.1 2.55266
0.00000 -1.80500 -1.80500 1 Cu.1 2.55266
3.61000 0.00000 0.00000 1 Cu.2 3.61000
-3.61000 0.00000 0.00000 1 Cu.2 3.61000
0.00000 3.61000 0.00000 1 Cu.2 3.61000
0.00000 -3.61000 0.00000 1 Cu.2 3.61000
0.00000 0.00000 3.61000 1 Cu.2 3.61000
0.00000 0.00000 -3.61000 1 Cu.2 3.61000
3.61000 1.80500 1.80500 1 Cu.3 4.42133
-3.61000 1.80500 1.80500 1 Cu.3 4.42133
1.80500 3.61000 1.80500 1 Cu.3 4.42133
-1.80500 3.61000 1.80500 1 Cu.3 4.42133
3.61000 -1.80500 1.80500 1 Cu.3 4.42133
-3.61000 -1.80500 1.80500 1 Cu.3 4.42133
1.80500 -3.61000 1.80500 1 Cu.3 4.42133
-1.80500 -3.61000 1.80500 1 Cu.3 4.42133
1.80500 1.80500 3.61000 1 Cu.3 4.42133
-1.80500 1.80500 3.61000 1 Cu.3 4.42133
1.80500 -1.80500 3.61000 1 Cu.3 4.42133
-1.80500 -1.80500 3.61000 1 Cu.3 4.42133
3.61000 1.80500 -1.80500 1 Cu.3 4.42133
-3.61000 1.80500 -1.80500 1 Cu.3 4.42133
1.80500 3.61000 -1.80500 1 Cu.3 4.42133
-1.80500 3.61000 -1.80500 1 Cu.3 4.42133
3.61000 -1.80500 -1.80500 1 Cu.3 4.42133
-3.61000 -1.80500 -1.80500 1 Cu.3 4.42133
1.80500 -3.61000 -1.80500 1 Cu.3 4.42133
-1.80500 -3.61000 -1.80500 1 Cu.3 4.42133
1.80500 1.80500 -3.61000 1 Cu.3 4.42133
-1.80500 1.80500 -3.61000 1 Cu.3 4.42133
1.80500 -1.80500 -3.61000 1 Cu.3 4.42133
-1.80500 -1.80500 -3.61000 1 Cu.3 4.42133
3.61000 3.61000 0.00000 1 Cu.4 5.10531
-3.61000 3.61000 0.00000 1 Cu.4 5.10531
3.61000 -3.61000 0.00000 1 Cu.4 5.10531
-3.61000 -3.61000 0.00000 1 Cu.4 5.10531
3.61000 0.00000 3.61000 1 Cu.4 5.10531
-3.61000 0.00000 3.61000 1 Cu.4 5.10531
0.00000 3.61000 3.61000 1 Cu.4 5.10531
0.00000 -3.61000 3.61000 1 Cu.4 5.10531
3.61000 0.00000 -3.61000 1 Cu.4 5.10531
-3.61000 0.00000 -3.61000 1 Cu.4 5.10531
0.00000 3.61000 -3.61000 1 Cu.4 5.10531
0.00000 -3.61000 -3.61000 1 Cu.4 5.10531
5.41500 1.80500 0.00000 1 Cu.5 5.70791
-5.41500 1.80500 0.00000 1 Cu.5 5.70791
1.80500 5.41500 0.00000 1 Cu.5 5.70791
-1.80500 5.41500 0.00000 1 Cu.5 5.70791
5.41500 -1.80500 0.00000 1 Cu.5 5.70791
-5.41500 -1.80500 0.00000 1 Cu.5 5.70791
1.80500 -5.41500 0.00000 1 Cu.5 5.70791
-1.80500 -5.41500 0.00000 1 Cu.5 5.70791
5.41500 0.00000 1.80500 1 Cu.5 5.70791
-5.41500 0.00000 1.80500 1 Cu.5 5.70791
0.00000 5.41500 1.80500 1 Cu.5 5.70791
0.00000 -5.41500 1.80500 1 Cu.5 5.70791
1.80500 0.00000 5.41500 1 Cu.5 5.70791
-1.80500 0.00000 5.41500 1 Cu.5 5.70791
0.00000 1.80500 5.41500 1 Cu.5 5.70791
0.00000 -1.80500 5.41500 1 Cu.5 5.70791
5.41500 0.00000 -1.80500 1 Cu.5 5.70791
-5.41500 0.00000 -1.80500 1 Cu.5 5.70791
0.00000 5.41500 -1.80500 1 Cu.5 5.70791
0.00000 -5.41500 -1.80500 1 Cu.5 5.70791
1.80500 0.00000 -5.41500 1 Cu.5 5.70791
-1.80500 0.00000 -5.41500 1 Cu.5 5.70791
0.00000 1.80500 -5.41500 1 Cu.5 5.70791
0.00000 -1.80500 -5.41500 1 Cu.5 5.70791
3.61000 3.61000 3.61000 1 Cu.6 6.25270
-3.61000 3.61000 3.61000 1 Cu.6 6.25270
3.61000 -3.61000 3.61000 1 Cu.6 6.25270
-3.61000 -3.61000 3.61000 1 Cu.6 6.25270
3.61000 3.61000 -3.61000 1 Cu.6 6.25270
-3.61000 3.61000 -3.61000 1 Cu.6 6.25270
3.61000 -3.61000 -3.61000 1 Cu.6 6.25270
-3.61000 -3.61000 -3.61000 1 Cu.6 6.25270
5.41500 3.61000 1.80500 1 Cu.7 6.75369
-5.41500 3.61000 1.80500 1 Cu.7 6.75369
3.61000 5.41500 1.80500 1 Cu.7 6.75369
-3.61000 5.41500 1.80500 1 Cu.7 6.75369
5.41500 -3.61000 1.80500 1 Cu.7 6.75369
-5.41500 -3.61000 1.80500 1 Cu.7 6.75369
3.61000 -5.41500 1.80500 1 Cu.7 6.75369
-3.61000 -5.41500 1.80500 1 Cu.7 6.75369
5.41500 1.80500 3.61000 1 Cu.7 6.75369
-5.41500 1.80500 3.61000 1 Cu.7 6.75369
1.80500 5.41500 3.61000 1 Cu.7 6.75369
-1.80500 5.41500 3.61000 1 Cu.7 6.75369
5.41500 -1.80500 3.61000 1 Cu.7 6.75369
-5.41500 -1.80500 3.61000 1 Cu.7 6.75369
1.80500 -5.41500 3.61000 1 Cu.7 6.75369
-1.80500 -5.41500 3.61000 1 Cu.7 6.75369
3.61000 1.80500 5.41500 1 Cu.7 6.75369
-3.61000 1.80500 5.41500 1 Cu.7 6.75369
1.80500 3.61000 5.41500 1 Cu.7 6.75369
-1.80500 3.61000 5.41500 1 Cu.7 6.75369
3.61000 -1.80500 5.41500 1 Cu.7 6.75369
-3.61000 -1.80500 5.41500 1 Cu.7 6.75369
1.80500 -3.61000 5.41500 1 Cu.7 6.75369
-1.80500 -3.61000 5.41500 1 Cu.7 6.75369
5.41500 3.61000 -1.80500 1 Cu.7 6.75369
-5.41500 3.61000 -1.80500 1 Cu.7 6.75369
3.61000 5.41500 -1.80500 1 Cu.7 6.75369
-3.61000 5.41500 -1.80500 1 Cu.7 6.75369
5.41500 -3.61000 -1.80500 1 Cu.7 6.75369
-5.41500 -3.61000 -1.80500 1 Cu.7 6.75369
3.61000 -5.41500 -1.80500 1 Cu.7 6.75369
-3.61000 -5.41500 -1.80500 1 Cu.7 6.75369
5.41500 1.80500 -3.61000 1 Cu.7 6.75369
-5.41500 1.80500 -3.61000 1 Cu.7 6.75369
1.80500 5.41500 -3.61000 1 Cu.7 6.75369
-1.80500 5.41500 -3.61000 1 Cu.7 6.75369
5.41500 -1.80500 -3.61000 1 Cu.7 6.75369
-5.41500 -1.80500 -3.61000 1 Cu.7 6.75369
1.80500 -5.41500 -3.61000 1 Cu.7 6.75369
-1.80500 -5.41500 -3.61000 1 Cu.7 6.75369
3.61000 1.80500 -5.41500 1 Cu.7 6.75369
-3.61000 1.80500 -5.41500 1 Cu.7 6.75369
1.80500 3.61000 -5.41500 1 Cu.7 6.75369
-1.80500 3.61000 -5.41500 1 Cu.7 6.75369
3.61000 -1.80500 -5.41500 1 Cu.7 6.75369
-3.61000 -1.80500 -5.41500 1 Cu.7 6.75369
1.80500 -3.61000 -5.41500 1 Cu.7 6.75369
-1.80500 -3.61000 -5.41500 1 Cu.7 6.75369
7.22000 0.00000 0.00000 1 Cu.8 7.22000
-7.22000 0.00000 0.00000 1 Cu.8 7.22000
0.00000 7.22000 0.00000 1 Cu.8 7.22000
0.00000 -7.22000 0.00000 1 Cu.8 7.22000
0.00000 0.00000 7.22000 1 Cu.8 7.22000
0.00000 0.00000 -7.22000 1 Cu.8 7.22000
5.41500 5.41500 0.00000 1 Cu.9 7.65797
-5.41500 5.41500 0.00000 1 Cu.9 7.65797
5.41500 -5.41500 0.00000 1 Cu.9 7.65797
-5.41500 -5.41500 0.00000 1 Cu.9 7.65797
7.22000 1.80500 1.80500 1 Cu.9 7.65797
-7.22000 1.80500 1.80500 1 Cu.9 7.65797
1.80500 7.22000 1.80500 1 Cu.9 7.65797
-1.80500 7.22000 1.80500 1 Cu.9 7.65797
7.22000 -1.80500 1.80500 1 Cu.9 7.65797
-7.22000 -1.80500 1.80500 1 Cu.9 7.65797
1.80500 -7.22000 1.80500 1 Cu.9 7.65797
-1.80500 -7.22000 1.80500 1 Cu.9 7.65797
5.41500 0.00000 5.41500 1 Cu.9 7.65797
-5.41500 0.00000 5.41500 1 Cu.9 7.65797
0.00000 5.41500 5.41500 1 Cu.9 7.65797
0.00000 -5.41500 5.41500 1 Cu.9 7.65797
1.80500 1.80500 7.22000 1 Cu.9 7.65797
-1.80500 1.80500 7.22000 1 Cu.9 7.65797
1.80500 -1.80500 7.22000 1 Cu.9 7.65797
-1.80500 -1.80500 7.22000 1 Cu.9 7.65797
7.22000 1.80500 -1.80500 1 Cu.9 7.65797
-7.22000 1.80500 -1.80500 1 Cu.9 7.65797
1.80500 7.22000 -1.80500 1 Cu.9 7.65797
-1.80500 7.22000 -1.80500 1 Cu.9 7.65797
7.22000 -1.80500 -1.80500 1 Cu.9 7.65797
-7.22000 -1.80500 -1.80500 1 Cu.9 7.65797
1.80500 -7.22000 -1.80500 1 Cu.9 7.65797
-1.80500 -7.22000 -1.80500 1 Cu.9 7.65797
5.41500 0.00000 -5.41500 1 Cu.9 7.65797
-5.41500 0.00000 -5.41500 1 Cu.9 7.65797
0.00000 5.41500 -5.41500 1 Cu.9 7.65797
0.00000 -5.41500 -5.41500 1 Cu.9 7.65797
1.80500 1.80500 -7.22000 1 Cu.9 7.65797
-1.80500 1.80500 -7.22000 1 Cu.9 7.65797
1.80500 -1.80500 -7.22000 1 Cu.9 7.65797
-1.80500 -1.80500 -7.22000 1 Cu.9 7.65797
END