[Ifeffit] feff8.4 LDOS number of energy points
Adam Webb
adam.webb at desy.de
Mon May 12 05:20:48 CDT 2008
Hi,
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
enext=emin
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.
Cheers,
Adam
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
>
--
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M. Adam Webb, Ph.D., MCIC
HASYLAB at DESY
Notkestrasse 85
D-22607 Hamburg
Germany
Phone: +49 40 8998-1994, Fax: +49 40 8998-2787
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