CONTROL

From FEFF

Standard

CONTROL ipot ixsph ifms ipaths igenfmt iff2x

The CONTROL card lets you run one or more of the feff program modules separately. There is a switch for each of six parts of feff : 0 means not to run that module, 1 means to run it. You can do the whole run in sequence, one module at a time, but you must run all modules sequentially. Do not skip modules: CONTROL 1 1 1 0 0 1 is incorrect. The default is CONTROL 1 1 1 1 1 1, i.e. run all 6 modules. ipot controls modules atomic, pot and screen; ifms controls modules fms and mkgtr ; and iff2x controls modules ff2x, sfconv, and eels. The ldos module is not affected by the CONTROL card ; it is activated using the corresponding LDOS card.

• example 1

* calculate self consistent potentials, phase shifts and fms only
*       ipot ixsph ifms ipaths igenfmt iff2chi
CONTROL 1    1     1    0      0       0

• example 2

* run paths, genfmt and ff2chi; do not run pot, xsph, fms
* this run assumes previous modules have already been run and
* adds MS paths between rfms and rpath to the MS expansion
*       ipot ixsph ifms ipaths igenfmt iff2chi
CONTROL 0    0     0    1      1       1