Hi Gyuchul,
Have you tried using Stand Alone Atoms (it comes with the demeter package) instead of webatoms? In my experience, stand alone atoms should not have a problem with 10 angstrom cluster.
Hope this helps,
Cecilia
-----Original Message-----
From: Ifeffit On Behalf Of ifeffit-request@millenia.cars.aps.anl.gov
Sent: Wednesday, November 20, 2019 12:00 PM
To: ifeffit@millenia.cars.aps.anl.gov
Subject: Ifeffit Digest, Vol 201, Issue 11
Send Ifeffit mailing list submissions to
ifeffit@millenia.cars.aps.anl.gov
To subscribe or unsubscribe via the World Wide Web, visit
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
or, via email, send a message with subject or body 'help' to
ifeffit-request@millenia.cars.aps.anl.gov
You can reach the person managing the list at
ifeffit-owner@millenia.cars.aps.anl.gov
When replying, please edit your Subject line so it is more specific than "Re: Contents of Ifeffit digest..."
Today's Topics:
1. about WebAoms (Park Gyuchul)
----------------------------------------------------------------------
Message: 1
Date: Wed, 20 Nov 2019 02:27:27 +0000
From: Park Gyuchul
To: "ifeffit@millenia.cars.aps.anl.gov"
Subject: [Ifeffit] about WebAoms
Message-ID:
Content-Type: text/plain; charset="iso-8859-1"
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
