[Ifeffit] feff8.4 LDOS number of energy points

Adam Webb adam.webb at desy.de
Mon May 12 05:20:48 CDT 2008


It appears that the minimum number of points is hard-coded. I think this
is the relevant section. In principle you could change the 401 to 101
and recompile.

        call wlog('              LDOS calculation for specified grid')
        lmaxsc = lx
!       ne = min (101, nex)
        ne = min (401, nex)
        de = (emax-emin)/(ne-1)
        if (eimag.lt.0) eimag=3*de
        do 20 i=1,ne
           em(i) = enext + coni*eimag
           enext= enext + de
  20    continue

There are several Fortran compilers including free ones (Open Watcom,
GNU Fortran G77 for Win32) that should work.


Rajmund Bacewicz wrote:
> Hi all,
> In a Windows version of FEFF8.4, LDOS is calculated in 401 energy 
> points, that is extremely time consuming. Is it possible to change it to 
> a smaller number of points (e.g. 101 points like in FEFF8.2)?
> Regards
>     Rajmund

M. Adam Webb, Ph.D., MCIC
Notkestrasse 85
D-22607 Hamburg

Phone: +49 40 8998-1994, Fax: +49 40 8998-2787

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