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
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