Hi everybody,
I would like to draw your attention to the following postdoc position:
https://www.pse.kit.edu/karriere/joboffer.php?id=85889&language=en
It will be great if you forward it to suitable candidates.
Thank you in advance and best from me,
Tonya
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Von: Ifeffit Im Auftrag von ifeffit-request@millenia.cars.aps.anl.gov
Gesendet: Montag, 16. August 2021 23:46
An: ifeffit@millenia.cars.aps.anl.gov
Betreff: Ifeffit Digest, Vol 222, Issue 2
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Today's Topics:
1. Re: Problem Importing CIF files into Larch (Matt Newville)
2. Re: Problem Importing CIF files into Larch (Vincent Wu)
3. Re: Problem Importing CIF files into Larch (Matt Newville)
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Message: 1
Date: Mon, 16 Aug 2021 15:21:13 -0500
From: Matt Newville
To: XAFS Analysis using Ifeffit
Subject: Re: [Ifeffit] Problem Importing CIF files into Larch
Message-ID:
Content-Type: text/plain; charset="utf-8"
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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