- Ifeffit - millenia.cars.aps.anl.gov

Larch version 2024.12.0
by Matthew Newville 20 Dec '24

20 Dec '24

Hi Folks, Larch version 2024.12.0 is now released and ready for download. After many years of version "0.9.something", Mauro convinced me that we should use a date-based version string. This version has many small fixes, with the most important being: - Athena Projects saved by Larch/Larix are now again readable by Athena. - the CIF/XRD/ CIF->Feff conversion code has been moved to a separate project, larixite, where it can be managed separately, and used by Larch/Larix. As usual, much of the work here is from Mauro Rovezzi, and with bug reports and fixes from many people. Hoping everyone has a good winter break, but if analyzing XAS data was on your list of things to get done for the New Year, I hope this helps. Cheers, --Matt

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XAFS 2025 conference question
by Daria Boglaienko 19 Dec '24

19 Dec '24

Hello I'm wondering about the XAFS conference next year in Chicago. I didn't find the details and deadlines on the IXAS website. Please, let me know! Thank you Daria ________________________________ From: ifeffit-request(a)millenia.cars.aps.anl.gov <ifeffit-request(a)millenia.cars.aps.anl.gov> Sent: Thursday, December 12, 2024 10:00 PM To: ifeffit(a)millenia.cars.aps.anl.gov <ifeffit(a)millenia.cars.aps.anl.gov> Subject: Ifeffit Digest, Vol 271, Issue 2 Note: This message originated from outside the FIU Faculty/Staff email system. Send Ifeffit mailing list submissions to ifeffit(a)millenia.cars.aps.anl.gov To subscribe or unsubscribe via email, send a message with subject or body 'help' to ifeffit-request(a)millenia.cars.aps.anl.gov You can reach the person managing the list at ifeffit-owner(a)millenia.cars.aps.anl.gov When replying, please edit your Subject line so it is more specific than "Re: Contents of Ifeffit digest..." Today's Topics: 1. Re: Larch: noise in chi(k) (Matt Newville) ---------------------------------------------------------------------- Message: 1 Date: Thu, 12 Dec 2024 13:04:03 -0600 From: Matt Newville <newville(a)cars.uchicago.edu> Subject: [Ifeffit] Re: Larch: noise in chi(k) To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> Cc: Kirill LOMACHENKO <lomachenko(a)esrf.fr> Message-ID: <75404126-CD49-3148-AC0A-9CC90FBA62ED(a)hxcore.ol> Content-Type: text/html; charset="utf-8" A message part incompatible with plain text digests has been removed ... Name: not available Type: text/html Size: 32641 bytes Desc: not available ------------------------------ Subject: Digest Footer ifeffit mailing list: https://urldefense.com/v3/__https://millenia.cars.aps.anl.gov/mailman3/list… to unsubscribe, send mail to ifeffit-leave(a)millenia.cars.aps.anl.gov ------------------------------ End of Ifeffit Digest, Vol 271, Issue 2 ***************************************

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Re: Larch: noise in chi(k)
by Matt Newville 12 Dec '24

12 Dec '24

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Fundamentals of XAS. 2025 Data Analysis tutorial at NSLS-II
by istavitski＠bnl.gov 10 Dec '24

10 Dec '24

XAS course: "The Fundamentals of X-ray Absorption Spectroscopy (XAS) 2025 Data Analysis: A hands-on tutorial" will be held onsite at the National Synchrotron Light Source II (NSLS-II) at Brookhaven National Laboratory from March 11-13, 2025 is now accepting applications: https://lnkd.in/ge3KfeUX Application deadline is December 18, 2024

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Larch: noise in chi(k) - another try
by Kirill LOMACHENKO 09 Dec '24

09 Dec '24

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INCREASE NOVP Error
by Anis Attiaoui 04 Dec '24

04 Dec '24

Dear Matt and Community, I am having a problem related to a specific .inp file when I am trying to generate the inp file from its corresponding cif with feff8. I am attaching the .cif and feff.inp. The error I am getting is the following: '' Calculating potentials ... free atom potential and density for atom type 0 free atom potential and density for atom type 1 free atom potential and density for atom type 2 initial state energy overlapped potential and density for unique potential 0 overlapped potential and density for unique potential 1 overlapped potential and density for unique potential 2 muffin tin radii and interstitial parameters : ipot, Norman radius, Muffin tin radius, Overlap 0 1.49498E+00 1.39776E+00 1.15000E+00 1 1.20678E+00 8.53844E-01 1.15000E+00 2 1.56883E+00 1.42805E+00 1.15000E+00 tell authors to INCREASE NOVP '' I did try to run the same cif using ARTEMIS and it worked wo any issues using the feff6L instead of version 8. Thus, I tried to use the new Larixite ciff2feffinp module and use the feff6L instead of version 8 but I noticed this is not installed yet. I also found that a similar issue has previously been documented but I didn't find any clear answers in there. https://urldefense.us/v3/__https://millenia.cars.aps.anl.gov/feff/feffusers… Any suggestions will be tremendously appreciated. Thank you very much. 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!d… <https://urldefense.us/v3/__https://mcintyre.stanford.edu/__;!!G_uCfscf7eWS!… >

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Larch: noise in chi(k)
by Kirill LOMACHENKO 22 Nov '24

22 Nov '24

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Re-Installing Larch for Windows
by Daria Boglaienko 17 Nov '24

17 Nov '24

Hello, I'm sorry if I missed information related to troubleshooting of larch installation. My earlier larch version stopped loading and I uninstalled it in order to install the latest one. After doing that I can't find XAS viewer. No folder containing it was created after installation (unlike before). I went to “Scripts” in "xraylarch", found larch exe and many other exe files but they don’t load (open and crash). I uninstalled and installed it around 4 times. I also uninstalled anaconda and python for potential conflict, after that Larch installation went without errors, but still … the same issue. Please, let me know. Thank you in advance! Daria

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Generating feff.inp from .cif file issues
by Anis Attiaoui 14 Nov '24

14 Nov '24

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!a… <https://urldefense.us/v3/__https://mcintyre.stanford.edu/__;!!G_uCfscf7eWS!… >

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XANES-Linear Combination Fitting (LCF) Au standard sample
by liyy15＠outlook.com 09 Nov '24

09 Nov '24

Hi, All I am recently learning to use XAS to characterize some Au mixture solution samples. I would like to study the chemical valence by XANES. Unfortunately, I have only gotten Au foil data. Could I use the standard data from literature like [AuCl4]-, [AuCl2]-, Au hydroxide etc? Best regards, Yu

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