SCREEN

From FEFF

SCREEN

parameter value - scr

The SCREEN module, which calculates the RPA core hole potential, is a ’silent’ module: it has no obvious input but instead runs entirely on default values. Using the SCREEN card you can change these default values. They will be written to an optional ‘screen.inp’ file (which you can also edit manually). The SCREEN card can occur more than once in ‘feff.inp’; all entries will be applied to the calculation. The parameter must be one of : ner (40), nei (20), maxl (4), irrh (1), iend (0), lfxc (0), emin (-40 eV), emax (0 eV), eimax (2 eV), ermin (0.001 eV), rfms (4.0), nrptx0 (251). For most calculations the default values given (between brackets) are fine. Occasionally we’ve changed rfms, maxl, or emin. Note that the screen is only active with COREHOLE RPA.

* Set the cluster radius for the RPA potential calculation higher than the default of 4.0
 SCREEN rfms 5.0
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