Some Example Input

From FEFF

Here is the standard FEFF example for GeCl4 molecule.

TITLE GeCl_4 r=2.09 /AA
COREHOLE none
EDGE K  1.0
RSIGMA
CONTROL 1 1 1 1 1 1
SCF 3.0 1
FMS 3.0 1
RPATH 1.0
XANES 8.0 0.05
AFOLP 1.30
POTENTIALS
* ipot z label
0 32 Ge 3 3
1 17 Cl 3 3
ATOMS
*x y z ipot atom
 0.0000 0.0000 0.0000 0 Ge
 1.2100 1.2100 1.2100 1 Cl
 1.2100 -1.2100 -1.2100 1 Cl
-1.2100 1.2100 -1.2100 1 Cl
-1.2100 -1.2100 1.2100 1 Cl

* Choose one of these two options :
* 1/ calculation with 24 a.u. momentum transfer along the z-axis
NRIXS 1 0.0 0.0 24.0
LJMAX 10
* 2/ Since this is a molecule (gas phase or liquid) we really should average
*  over the direction
NRIXS -1 24.0
LJMAX 10
LDEC 2

END