Complete list of FEFF9 control cards

From FEFF

We divide the `feff.inp' options into three categories:

  • structural information describing the molecule or solid
  • spectrum information specifying what type of spectroscopy to calculate
  • options that determine how feff calculates the required spectrum for the given structure

The three main panels of the GUI correspond to these three categories. Additionally, we can classify CARDS as standard options frequently and easily used, useful options that are often used, and advanced options that are seldom necessary, but may be helpful in some cases.

The CARDS are clickable on the previous page or at the bottom of this page.

Structural information . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 
Purpose of this section: Specify the structure
Standard cards: ATOMS, POTENTIALS, RECIPROCAL, REAL, MARKER, LATTICE,
and TITLE
Useful Cards: RMULTIPLIER, SGROUP, COORDINATES,
Advanced Cards: CFAVERAGE and OVERLAP

Spectrum information . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 
Purpose of this section: Specify the spectrum or material property to be calculated
Standard cards: EXAFS, XANES, ELNES, EXELFS, and LDOS
Useful Cards: ELLIPTICITY, MULTIPOLE, and POLARIZATION
Advanced Cards: DANES, FPRIME, NRIXS, XES, and XNCD (or XMCD)

FEFF program control
Purpose: Control the way feff works
general options . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 
Purpose of cards: general settings
Standard cards: CONTROL, END, KMESH, and PRINT
Advanced Cards: EGRID and DIMS

atomic, pot and screen . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 
Purpose of Module: Calculate (self-consistent) scattering potentials and Fermi
energy
Standard cards: AFOLP, EDGE, HOLE, COREHOLE, and S02
Useful Cards: CHBROAD, EXCHANGE, FOLP, NOHOLE, RGRID, SCF, and
UNFREEZEF
Advanced Cards: CHSHIFT, INTERSTITIAL, ION, JUMPRM, EXTPOT, and
SPIN

xsph . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 
Purpose of Module: Calculate cross-section and phase shifts
Advanced Cards: LJMAX, LDEC, PLASMON, RPHASES, RSIGMA, PMBSE,
and TDLDA

fms and mkgtr . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 
Purpose of Module: Calculate full multiple scattering for XANES and ELNES
Standard cards: FMS
Useful Cards: DEBYE
Advanced Cards: STRFACTORS and BANDSTRUCTURE

path . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 
Purpose of Module: Path enumeration
Standard cards: RPATH
Useful Cards: NLEG
Advanced Cards: PCRITERIA, SYMMETRY, and SS

genfmt . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 
Purpose of Module: Calculate scattering amplitudes and other XAFS parameters
Useful Cards: CRITERIA
Advanced Cards: IORDER and NSTAR

ff2x . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 
Purpose of Module: Calculate X-ray spectra.
Standard cards: DEBYE
Useful Cards: ABSOLUTE, CORRECTIONS, SIG2 and SIG3
Advanced Cards: MBCONV

sfconv . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 
Purpose of Module: Convolve output with spectral function.
Useful Cards: SFCONV
Advanced Cards: RCONV, SELF and SFSE

eels . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 
Purpose of Module: Calculate EELS spectra.
Useful Cards: MAGIC

These CARDS are listed below in the same order as in the table above. Each CARD description is of this form:

* CARD required arguments [optional arguments] type
The type is one of Standard, Useful, or Advanced. The argument list is a brief statement of the
valid arguments to the card. Arguments in square brackets are optional. The text description
will explain the arguments and their uses more fully. Example uses of the card look like this:

* brief description of the example
CARD arguments


Control Card Categories

  1. Structural Information Cards
  2. Spectrum Information Cards
  3. General Cards
  4. POT: Scattering potentials
  5. XSPH: Cross-section and phase shifts
  6. FMS: Full multiple scattering
  7. PATHS: Path enumeration
  8. GENFMT: XAFS parameters
  9. FF2CHI: XAFS spectrum
  10. SFCONV: Spectral Function Convolution
  11. EELS: EELS spectrum
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