[Ifeffit] Re: larixite: a WebAtoms-like app for converting crystallographic information into XAS input files

Fan, There are pretty simple methods to modify the Feff input file. Dopants can be inserted into any sites you desire once the file is created. The input file contains a large list of all the surrounding neighbors and their bond distances, so just replace those neighbors with dopant elements. The only additional step would be to add the dopant to the list of unique potentials however, I do believe there is a hard limit to the number of unique potentials available (8..?) Chris On Oct 29, 2024, at 9:25 PM, Dongxiao Fan via Ifeffit mailto:ifeffit@millenia.cars.aps.anl.gov> wrote: This Message Is From an External Sender This message came from outside your organization. Dear Matt, Thank you very much for the great work of Larixite. Can I propose a function for creating input files of FEFF or FDMNES? This function may be not realistic to achieve but can be very helpful if we have. As we know, we always do some doping to alter the physical property of materials. The doping are randomly distributed on the lattice site. And the kind of doping atoms can be one, two, three,... In the extreme condition, many kinds of doping atoms are put into the host and the material becomes high-entropy alloy, which is now widely studied by XAFS (HERFD technique, to overcome the multiple edge problem). Can you induce the function that can be used to edit the ATOMS part of the FEFF input file to introduce one or multiple doping atoms in the lattice and these doping can be randomly distributed? Best regards, Fan Dongxiao, Spring-8, Japan ----- Original Message -----

Hi Folks,

As some of you have noticed, the WebAtoms application stopped working on millenia.cars.aps.anl.gov<https://urldefense.us/v3/__http://millenia.cars.aps.anl.gov/__;!!G_uCfscf7eW... > a month or so ago. We now have a start of an alternative at https://urldefense.us/v3/__https://millenia.cars.aps.anl.gov/larixite__;!!G_...

This uses PyMatGen to convert CIF files into Feff.inp files. This

includes a simple searchable interface to data collected from the American Mineralogist Crystal Structure Database (https://urldefense.us/v3/__https://rruff.geo.arizona.edu/AMS/amcsd.php__;!!G... ) of published mineral structures that has been included in xraylarch for some time. You can upload a CIF file – and most should work.

We expect to be able to add inputs for FDMNES soon, and we’re looking

into formats for other calculations (say, Ocean) as well. On a practical note, we thought it would be best to pull this code out of the main Larch repository and start a fresh project just for “working with crystallographic information and atomic clusters to generate inputs for XAS calculations”. This code is now under https://urldefense.us/v3/__https://github.com/xraypy/larixite__;!!G_uCfscf7e... (and does not rely on the larger xraylarch package). At some point soon we plan to remove this code from xraylarch itself and use this project for that functionality.

This is all sort of new, so suggestions on any part of this and bug

reports are most welcome.

--Matt

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