[Ifeffit] Ifeffit Digest, Vol 242, Issue 9
Jyoti Pandey
jyotipandey51092 at gmail.com
Fri Apr 14 09:23:43 CDT 2023
Thank you so much for the information.
With Best Regards
Dr. Jyoti Pandey, Ph.D.
Postdoctoral Researcher
Department of Physics
Central Michigan University, MI, USA
Mobile No. +91-9555347259
.....................................
On Thu, Apr 13, 2023 at 4:31 PM <ifeffit-request at millenia.cars.aps.anl.gov>
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> Today's Topics:
>
> 1. Re: Scattering paths in Artemis (Matt Newville)
> 2. Re: Stand Alone Atoms (Matt Newville)
> 3. Re: Issue with Larch interacting with other software
> (Matt Newville)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Thu, 13 Apr 2023 12:57:16 -0500
> From: Matt Newville <newville at cars.uchicago.edu>
> To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> Subject: Re: [Ifeffit] Scattering paths in Artemis
> Message-ID:
> <
> CA+7ESbriDraZ4TvE7afH_gFj_Aa9R_Hyw64d9WY+0j22wa4v2Q at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hi Jyoti,
>
> The scattering paths are held in the "feffNNNN.dat" files, and do not
> necessarily need the feff.inp file that was used to generate them. It is
> fine to move those around, rename them, etc. That just means that you are
> then taking charge of managing and organizing them instead of letting
> Artemis (or, say XAS Viewer) do that for you.
>
> You can definitely use different scattering paths from multiple
> calculations, including those done elsewhere.
>
>
> On Thu, Apr 13, 2023 at 10:30?AM Jyoti Pandey <jyotipandey51092 at gmail.com>
> wrote:
>
> > Hello everyone,
> >
> > I have a question regarding the scattering paths.
> > Can we manually feed the scattering paths in artemis or it will only read
> > from the feff input file.
> >
> > Thank you.
> >
> >
> >
> > With Best Regards
> >
> > Dr. Jyoti Pandey, Ph.D.
> > Postdoctoral Researcher
> > Department of Physics
> > Central Michigan University, MI, USA
> > Mobile No. +1-9282650599
> > .....................................
> >
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>
>
> --
> --Matt Newville <newville at cars.uchicago.edu> 630-327-7411
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> ------------------------------
>
> Message: 2
> Date: Thu, 13 Apr 2023 15:07:00 -0500
> From: Matt Newville <newville at cars.uchicago.edu>
> To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> Subject: Re: [Ifeffit] Stand Alone Atoms
> Message-ID:
> <CA+7ESbpFs4_BmeBXEuEGxQ2nuWtfgvTni2bPxE3Xv_v=
> HfeAog at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hi Yasin,
>
>
> On Thu, Apr 13, 2023 at 7:20?AM Yasin Deep <yasindeep at gmail.com> wrote:
>
> > Dear All,
> >
> > I want to calculate bond lengths of the SrFe2As2 parent compound for
> E//ab
> > and E//c polarization with stand-alone atoms pack of the Demeter. How
> can I
> > calculate bond lengths for these two different polarizations? There is a
> > panel for polarization vector I guess that panel I should adjust. I
> should
> > put (0,0,1) for E//c and E//ab (1,1,0) is this correct? What should I put
> > let's say for 30 degrees of polarization? Thank you in advance,
> >
>
>
> The bond lengths won't depend on the polarization, of course, though the
> interaction of that crystal with X-rays will.
>
> Setting the polarization vector as with
> POLARIZATION 0 0 1
>
> would put the polarization vector (not the electric field) along the `c`
> axis, and
> POLARIZATION 1 1 0
>
> will put it at 45 degrees (tau/8) between the `a` and `b` axes.
>
> If I'm not mistaken, put it at 30 degrees (tau/12) from the "a" axis toward
> the "c" axis you would say
> POLARIZATION 0.866 0.000 0.500
>
> Hopefully, someone will correct me if that is not correct ;).
>
>
>
> > Dr. Yasin HACISALIHOGLU
> > _______________________________________________
> > Ifeffit mailing list
> > Ifeffit at millenia.cars.aps.anl.gov
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>
> --
> --Matt Newville <newville at cars.uchicago.edu> 630-327-7411
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> ------------------------------
>
> Message: 3
> Date: Thu, 13 Apr 2023 15:28:21 -0500
> From: Matt Newville <newville at cars.uchicago.edu>
> To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> Subject: Re: [Ifeffit] Issue with Larch interacting with other
> software
> Message-ID:
> <
> CA+7ESbrV6_t8NDhRJkdF2CokLYv4nh463XtHwg57AS6oPLee-w at mail.gmail.com>
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>
> Hi Luke,
>
>
> On Thu, Apr 13, 2023 at 5:58?AM Luke Townsend <l.townsend at sheffield.ac.uk>
> wrote:
>
> > Hi All,
> >
> > Apologies if this has been brought up previously but I wanted to see if
> > anyone else has had some issues with other software installed on the
> > computer interacting with Larch (particularly XAS Viewer) and resulting
> in
> > Larch no longer functioning. A couple of colleagues/students have been
> > running into this issue with the SEM software AZtec.
> >
> > The error code that has been reported is (I'm not sure how helpful this
> > is):
> >
> > 'Entry Point Not Found - The procedure entry point H5Literate could not
> be
> > located in the dynamic link library C:\Program Files\Oxford Instruments
> > NanoAnalysis\AZtec\x64\HDF5_hl.dll.'
> >
> > If anyone has any suggestions for resolving this (without having to run
> > two separate computers for each software which is our current work
> around)
> > it'd be thoroughly appreciated.
> >
>
> Hmm, Sorry for the trouble. I don't know what would cause that. It *should
> be* that (by default) Larch installs its own Python interpreter and a full
> stack of libraries and never looks or notices if there happens to be some
> other Python environment installed. You *can* install it into an
> existing Python environment -- that is allowed and not even really
> discouraged, but it is sort of "advanced usage" in that it at least opens
> up the possibility of conflicts.
>
> That error message looks like Python is somehow seeing the HDF5 library
> files from the Oxford AZtec installation. I don't know why it would find
> that. I might suggest a few things in the "testing why this could be" and
> a couple in the "workaround" category.
>
> First, to track down why this happens, If you open a Python interpreter (or
> even a "Larch CLI buffer", if that can run) you could try this:
>
> import h5py
> print(h5py.__version__)
> print(h5py.__file__)
>
>
> For "workaround", first can you confirm what the Larch installation folder
> is? Like, did you install from the installer to
> C:\Users\<UserName>\AppData\xraylarch
> or something similar? Have you tried re-installing Larch? I'm not
> certain that will help....
>
> You might also check if there is some environmental variable that points or
> that AZtec folder. I think that H5PY does not use environmental variables,
> so I'm not sure what to look for here. But, you might just check what
> "PATH" is, and maybe adjust that (maybe removing references to AZtec, at
> least temporarily, or for a "launcher batch file" for Larch / XAS Viewer).
>
> I hope that gives a few things to try that will help,
>
> --Matt
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> End of Ifeffit Digest, Vol 242, Issue 9
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