Complete list of FEFF8 control cards

 

The list of 'feff.inp' options fall into three categories, standard options frequently and easily used, useful options that are often used, and advanced options that are seldom necessary or helpful. Every card in 'feff.inp' file will influence the calculations, starting from some module. Thus for better understanding how each module can be affected by the input cards, we list three categories (standard, useful, and advanced) for each module separately.

Module 0

-------- RDINP

Purpose of Module:

Read input data

Standard cards:

ATOMS, CONTROL, PRINT, and TITLE

Useful Cards:

END, NOGEOM, and RMULTIPLIER

Advanced Cards:

CFAVERAGE and OVERLAP

Module 1

-------- POT

Purpose of Module:

Calculate (self-consistent) scattering potentials and Fermi energy

Standard cards:

POTENTIALS, S02

Useful Cards:

EXCHANGE, NOHOLE, RGRID, and SCF

Advanced Cards:

AFOLP, FOLP, INTERSTITIAL, ION, and SPIN

Module 2

-------- XSPH

Purpose of Module:

Calculate cross-section and phase shifts and DOS

Standard cards:

EXAFS, XANES, EDGE and HOLE,

Useful Cards:

ELLIPTICITY, POLARIZATION, and LDOS

Advanced Cards:

RPHASES

Module 3

-------- FMS

Purpose of Module:

Calculate full multiple scattering for XANES

Standard cards:

FMS

Useful Cards:

DEBYE

Advanced Cards:

 

Module 4

-------- PATHS

Purpose of Module:

Path enumeration

Standard cards:

RPATH

Useful Cards:

NLEG

Advanced Cards:

PCRITERIA and SS

Module 5

-------- GENFMT

Purpose of Module:

Calculate scattering amplitudes and other XAFS parameters

Standard cards:

 

Useful Cards:

CRITERIA

Advanced Cards:

IORDER and NSTAR

Module 6

-------- FF2CHI

Purpose of Module:

Calculate EXAFS or XANES spectra

Standard cards:

DEBYE

Useful Cards:

CORRECTIONS and SIG2

Advanced Cards:

&nsbp;

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

 CARD    argument list    (type)

The type is one of Standard, Useful, or Advanced. The argument list is a brief statement of the valid arguments to the card. 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  argument list