Example Input Files

From FEFF

The Ge L3 edge of Cr2GeC using a Cr2GeC.cif file. This is the only kind of feff calculation that doesn’t require a POTENTIALS card and an ATOMS or OVERLAP card. TITLE Cr2GeC (a=2.94 c=12.11)

*  Ge L3 edge energy = 1217.0 eV
EDGE L3
S02 1.0
COREHOLE None
XANES 20.0 0.07 0.0
CONTROL 1 1 1 1 1 1
PRINT 5 1 1 1 1 1
EXCHANGE 2 0.0 0.0 2
SCF 4.0
FMS 6.0
LDOS -30 15 0.01
* Options for a k-space calculation :
RECIPROCAL
* Use 200 k-points:
KMESH 200 0 0 1 0
* Absorption spectrum of 3rd atom type in the cif file (Ge) :

3.15. K-SPACE FEFF 35
TARGET 3
* This advanced option is not usually necessary:
STRFAC 1.2 0.0 0.0
* Read crystal structure from cif file:   (download from Open Crystallography Database)
CIF Cr2GeC.cif
END



The graphite C K edge using LATTICE and ATOMS cards.

TITLE graphite
* C K edge energy = 284.20 eV
EDGE K
S02 0.0
* pot xsph fms paths genfmt ff2x
CONTROL 1 1 1 1 1 1
PRINT 3 1 1 1 1 1
NOHOLE 2
ELNES 5.0 0.05 0.05
300 # beam energy in keV
0 0 1 # beam direction in the crystal frame
1.10 0.3 # collection semiangle, convergence semiangle (in mrad)
100 1 # q-integration mesh : radial size, angular size
0.0 0.0 # position of the detector (x,y angle in mrad)
MAGIC 40 # create a plot that shows the magic angle. Evaluate at 40 eV above threshold.
* r_fms l_fms
FMS 6.0 2
* ixc [ Vr Vi ]
EXCHANGE 0 1 0.4
* r_scf [ l_scf n_scf ca ]
SCF 4.5
RPATH 2
POTENTIALS
* ipot Z element l_scmt l_fms stoichiometry
0 6 C 3 2 0.01
1 6 C 3 2 2
2 6 C 3 2 2
RECIPROCAL
KMESH 1000 0
MARKER 1
LATTICE P 2.456
0.86603 -0.50000 0.00000
0.00000 1.00000 0.00000
0.00000 0.00000 2.72638
ATOMS
* x y z ipot tag distance
0.00000 0.00000 0.68160 1 C1
0.00000 0.00000 2.04479 1 C1
0.57735 0.00000 0.68160 2 C2
0.28868 0.50000 2.04479 2 C2
END
developer's resources