[Ifeffit] Re: Generating feff.inp from .cif file issues

Hi Anis, Do you have the Demeter package (predecessor to Larch) installed? The stand-alone atoms version there can read your cif file and outputs the attached feff.inp. -R. On 2024-11-14 1:12 p.m., Anis Attiaoui via Ifeffit wrote:

Thank you, Matt. I did try to pip install larixite but it doesn’t seem to work for some reason. So I tried to directly build it after downloading the app. Still It seems not to be working. Below is the output. Sorry for this inconvenience. A.  ZjQcmQRYFpfptBannerStart This Message Is From an External Sender This message came from outside your organization. ZjQcmQRYFpfptBannerEnd

Thank you, Matt.

I did try to pip install larixite but it doesn’t seem to work for some reason. So I tried to directly build it after downloading the app. Still It seems not to be working.

Below is the output.

Sorry for this inconvenience.

A.

With pip install larixite

*From:*Matt Newville *Sent:* November 14, 2024 12:50 PM *To:* XAFS Analysis using Ifeffit *Cc:* Anis Attiaoui *Subject:* Re: [Ifeffit] Generating feff.inp from .cif file issues

Hi Anis,

I think we fixed a few problems that might apply here for larixite.   This CIF file should work if you upload it to

https://urldefense.us/v3/__https://millenia.cars.aps.anl.gov/larixite/__;!!G... https://urldefense.us/v3/__https://millenia.cars.aps.anl.gov/larixite/__;!!G...

When I do this, it seems like it works fine.  See:

https://urldefense.us/v3/__https://millenia.cars.aps.anl.gov/larixite/cifs/G... https://urldefense.us/v3/__https://millenia.cars.aps.anl.gov/larixite/cifs/G...

We intend that xraylarch will use this newer code soon.

On Thu, Nov 14, 2024 at 12:32 PM Anis Attiaoui via Ifeffit wrote:

Dear Ifeffit Community, I am struggling to generate the feff. inp file using the following .cif file (attached). I am using py-Larch for this project. I tried using these 2 functions: from larch. xrd. cif2feff import cif2feffinp and from larch. xrd. structure2feff

ZjQcmQRYFpfptBannerStart

*This Message Is From an External Sender *

This message came from outside your organization.

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Dear Ifeffit Community,

I am struggling to generate the feff.inp file using the following .cif file (attached).

I am using py-Larch for this project.

I tried using these 2 functions: from larch.xrd.cif2feff import *cif2feffinp* and from larch.xrd.structure2feff import *structure2feffinp.*

For some reason both of them, they cannot seem to read the cif cluster file (attached).

**

The snippet of the code I am using is :* *inp_file = cif2feffinp(cif_file, 'Sn', edge='K', absorber_site=1, version8=False)

I am trying to generating inp_file using feff6.

I keep getting the error output of inp_file: “# could not read CIF file”.

I am wondering if this is because the .cif file is bad or there is sthg else going on.

Any suggestions will be tremendously helpful.

Best regards,

Dr. Anis Attiaoui,

*Stanford University, GLAM*

Dept. Material Science and Engineering,

McCullough Building,

476 Lomita Mall, Stanford

California, USA, 94305

Office/shipping: McC-203

Tel: _+1(650)485-0501_

Web: https://urldefense.us/v3/__https://mcintyre.stanford.edu__;!!G_uCfscf7eWS!Y8... https://urldefense.us/v3/__https:/mcintyre.stanford.edu/__;!!G_uCfscf7eWS!ak...

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--Matt Newville https://urldefense.us/v3/__http://cars.uchicago.edu__;!!G_uCfscf7eWS!dOIUJ_g...> 630-327-7411

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