[Ifeffit] about WebAoms

[Matt Newville]

Hi Gyuchul,

By itself, webatoms can calculate a cluster of many thousands of atoms (it
is not necessarily fast, but a cluster size of 100 Ang should work and can
give a few 100,000 atoms).   Feff9, on the other hand, will have a
compiled-in maximum number of atoms in its cluster.  That number could
easily be as low as 400, and you would have to rebuild Feff to make it
larger.


On Tue, Nov 19, 2019 at 8:27 PM Park Gyuchul <park855 at purdue.edu> wrote:

> Hi All,
>
> I am trying to simulate the EXAFS spectrum of pure molybdenum through
> FEFF9 software. I got the atomic configurations of molybdenum from
> molecular dynamics simulations, and I'd like to import it into FEFF 9. In
> order to do that, I converted lammps file into cif file, and I am trying to
> convert cif file into feff.inp. I am using Webatoms to convert cif file
> into feff.inp. The default value of cluster size and longest path is 8 and
> 5, respectively (in angs). However, when I try to increase the cluster
> size and the longest path to 10, it stops working, and I got the internal
> error. I am working with 1024 atoms (8x8x8 cells, bcc crystal structure).
> Are 1024 atoms too many to deal with in webatoms? or is there other ways to
> convert cif file into feff.inp?
> I don't have any problems when I use the ideal cif file (not from
> molecular dynamics simulations).
>
> Sincerely,
> Gyuchul Park
>
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--Matt Newville
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