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 -- List przeskanowano programem ArcaMail, ArcaVir 2006 przeskanowano 2008-05-12 10:29:02, silnik: 2005.12.01 12:00:00, bazy: 2008.05.04 14:32:29 This message has been scanned by ArcaMail, ArcaVir 2006 scanned 2008-05-12 10:29:02, engine: 2005.12.01 12:00:00, base: 2008.05.04 14:32:29 http://www.arcabit.com
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
-- ---------------------------------------------------------- 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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Adam Webb -
Rajmund Bacewicz