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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 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_uCfscf7eWS!ZXQ2kUFpdV0HV2BeHhKF9ERcYZ6TtE1u0wvLQgHbH8NUFo5t9BrEkqK9_DUHiFFSEYT2zVxAj_OwPbKKkG8wmKam3B8j8iu9L5aw_Xk$
>
> 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_uCfscf7eWS!ZXQ2kUFpdV0HV2BeHhKF9ERcYZ6TtE1u0wvLQgHbH8NUFo5t9BrEkqK9_DUHiFFSEYT2zVxAj_OwPbKKkG8wmKam3B8j8iu9-ABau5k$
) 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_uCfscf7eWS!ZXQ2kUFpdV0HV2BeHhKF9ERcYZ6TtE1u0wvLQgHbH8NUFo5t9BrEkqK9_DUHiFFSEYT2zVxAj_OwPbKKkG8wmKam3B8j8iu9VhyDroc$
(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
>
>
> ifeffit mailing list: https://urldefense.us/v3/__https://millenia.cars.aps.anl.gov/mailman3/lists/ifeffit.millenia.cars.aps.anl.gov/__;!!G_uCfscf7eWS!fhZnp3Ga8fGYGp65th6mm6GRHTeRZsWB24vS1vMEPh44_AHEjQyoYhfVZYO2nHMnWOGmFpTGnEJI42fhJnMO_DzXO9HlmXeX2w$
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