Re: [Ifeffit] Problem Importing CIF files into Larch

Hello, I've found that if I have cif files that don't work with Larch, I use Pymatgen to read the CIF and output a Pymatgen generated CIF, which would then work with Larch. I believe that Pymatgen cleans up cifs in a way, so that they become compatible. Vincent On Mon, Aug 16, 2021 at 1:22 PM Matt Newville wrote:

Hi Amol,

Sorry for the delay, I was offline most of last week. Thanks for posting these CIF files. I think these should be usable -- the basic "cif2feffinp()" function works on these to generate a valid Feff.inp, but the GUI CIF Browser is currently expecting additional fields such as publication information. I guess those fields should be optional. I think there is another issue with using multi-site CIF structures that I want to look into. So, I hope to get this fixed soon, but I also want to tackle a few other issues before posting a completely new version.

--Matt

On Tue, Aug 10, 2021 at 4:12 PM wrote:

...

Hi,

I hope you are doing well. I am writing regarding some issues that I am having with opening my CIF files in Larch. I have used these same CIF files in the past in Artemis to run feff calculations. When I open these files in the Larch open feff tab, it shows a dialog box saying that there is an error opening the CIF file. This is happening with all my CIF files and I am not sure why. I am attaching a couple of these CIF files. I would really appreciate some help on this.

Amol Agarwal

PhD Student

Materials Science & Engineering | Northwestern University

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