[Ifeffit] Feff for > 175 atoms (appendix)

[s440697 at stud.uni-goettingen.de]

Hello Bruce,

i opened the one big feff84.f file and searched for "nclusx=175" and
changed this to "nclusx=300" in the whole file. Then i compiled it with
f77 -o and so on. I started my feff-run and it seems to be good. Is this
proceeding wise? I don't know much about such things :-/

Thanks for your help and time.
Eckhard

> Eckhard,
>
> This is not a version problem, per se.  The issue is how the various
> constants are set when Feff is compiled.  When you unpack the source
> code for feff, you will see a whole slew of directories.  One of them
> is called "HEADERS/".  In that directory is a file called "dim.h".
> Near the top of that file, you will find a constant called "nclusx".
> In the source tarball, this parameter is set to 175, but you can
> change it and recompile.
>
> Once you change that value to 300 (or whatever) and recompile Feff,
> you should be able to run your problem on your linux machine.  I
> suspect (but do not know for sure) that the only difference between
> the windows feff84_300.exe and the normal feff84.exe is the size of
> the nclusx parameter.
>
> HTH,
> B

---------------------------------
Eckhard Bosman
e.bosman at stud.uni-goettingen.de
+49 (0)551-39-14441
Raum: E0.104
Institut für Röntgenphysik
Friedrich-Hund-Platz 1
37077 Göttingen
Germany