Feff84 GeH4 feff.inp

From FEFF

This is an example input file for GeH4 for FEFF84.

* This feff.inp file generated by hand 

TITLE   GeH_4  r=1.00 /AA 

NOHOLE
LDOS  -10  50  0.1

RPHASES
HOLE 1   1.0

CONTROL   1  1  1  1  1  1
PRINT     0  0  0  0  0  0

SCF   3.0 1
FMS   3.0  1

RPATH   1.0
AFOLP

XANES  10.0 0.17

POTENTIALS
*   ipot   z  label
       0   32   Ge 3
       1   1    H  3

ATOMS
*     x          y          z     ipot atom           distance
   0.0000     0.0000     0.0000     0   Ge
   1.0000     1.0000     1.0000     1   H 
   1.0000    -1.0000    -1.0000     1   H 
  -1.0000     1.0000    -1.0000     1   H 
  -1.0000    -1.0000     1.0000     1   H 
END
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