[Ifeffit] webatoms for large cluster

[Gentle, Cecilia M]

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

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Today's Topics:

   1. about WebAoms (Park Gyuchul)


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Message: 1
Date: Wed, 20 Nov 2019 02:27:27 +0000
From: Park Gyuchul <park855 at purdue.edu>
To: "ifeffit at millenia.cars.aps.anl.gov"
	<ifeffit at millenia.cars.aps.anl.gov>
Subject: [Ifeffit] about WebAoms
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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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