[Ifeffit] Artemis Antisite Simulation
#GUPTA DISHA#
DISHA001 at e.ntu.edu.sg
Fri Jul 15 04:21:07 CDT 2016
Dear All
I am trying to simulate data for antisite disorder for LFP data. I import the CIF file and make sum of all the paths and save the file as an artemis file. I do this for different ratios of Li/Fe sites. However, I want to compare all these data in Origin. How do I open these artemis files in Origin to see how my data varies with different Li/Fe antisites?
Thank you and Kind Regards
Ms. Disha Gupta
PhD Student
School of Materials Science & Engineering (MSE)
Nanyang Technological University
50 Nanyang Avenue, Singapore 639798
Tel: (65) 84087404 | Email: disha001 at e.ntu.edu.sg
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Today's Topics:
1. Artemis (FEFF) question (Louis Forto)
2. Re: Artemis (FEFF) question (Matt Newville)
3. Re: Artemis (FEFF) question (Bruce Ravel)
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Message: 1
Date: Tue, 12 Jul 2016 10:13:17 +0100
From: Louis Forto <cforto10 at gmail.com>
To: ifeffit at millenia.cars.aps.anl.gov
Subject: [Ifeffit] Artemis (FEFF) question
Message-ID:
<CAOfHeiQnRSZX98TrKvDasc2t1WB1gq1xBmboA_T3k3RwkBNbhQ at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
Dear All,
I am trying to run a FEFF calculations on a quaternary glass , when I
import crystalline data obtained from ICSD website and try to run FEFF to
calculate the scattering paths of nearest neighbour atoms relative to
absorbing atom, I get an error message that says
" generate one or more common positions and their occupancies sum to more
than 1".
I don't know how to go about this, any help , I will appreciate.
Thanks.
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Message: 2
Date: Tue, 12 Jul 2016 07:43:56 -0500
From: Matt Newville <newville at cars.uchicago.edu>
To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
Subject: Re: [Ifeffit] Artemis (FEFF) question
Message-ID:
<CA+7ESbrV9eiFEbXbwV94JFdkS1TopLEYXqB1VOk7QEGEEhXv9g at mail.gmail.com>
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Louis,
On Tue, Jul 12, 2016 at 4:13 AM, Louis Forto <cforto10 at gmail.com> wrote:
> Dear All,
>
> I am trying to run a FEFF calculations on a quaternary glass , when I
> import crystalline data obtained from ICSD website and try to run FEFF to
> calculate the scattering paths of nearest neighbour atoms relative to
> absorbing atom, I get an error message that says
>
> " generate one or more common positions and their occupancies sum to more
> than 1".
>
> I don't know how to go about this, any help , I will appreciate.
>
>
Please post what you have done, including the file with the
crystallographic data (CIFS file?) and the resulting feff.inp file.
Not to pick on you specifically, and really this is for everyone on the
list: The first response to many questions is of the form "give us more
information" and/or "we cant help you unless we understand what you are
doing". I see this in many forums and contexts, not just here. In all
such contexts, most of the people in the "likely to answer group" (often a
group of 1 to 3 volunteers) just view these initial, incomplete questions
as a waste of time. It sometimes makes some of us noticeably grouchy, and
much less likely to want to help. Please learn to ask better questions
that inspire the people likely to know the answers to *want* to help you.
It's not a mystery how to ask better questions, but it is some extra work.
Then again you're asking for free help with your science problem, so some
extra work to get a good response is probably worth that effort.
Here is a hint: It turns out that Athena and Artemis have project files
that contain the full information about the analysis session specifically
so that these sessions can be shared.
--Matt
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Message: 3
Date: Tue, 12 Jul 2016 08:52:55 -0400
From: Bruce Ravel <bravel at bnl.gov>
To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
Subject: Re: [Ifeffit] Artemis (FEFF) question
Message-ID: <5784E827.1070506 at bnl.gov>
Content-Type: text/plain; charset=windows-1252; format=flowed
On 07/12/2016 08:43 AM, Matt Newville wrote:
> Louis,
>
> On Tue, Jul 12, 2016 at 4:13 AM, Louis Forto <cforto10 at gmail.com
> <mailto:cforto10 at gmail.com>> wrote:
>
> Dear All,
>
> I am trying to run a FEFF calculations on a quaternary glass , when
> I import crystalline data obtained from ICSD website and try to run
> FEFF to calculate the scattering paths of nearest neighbour atoms
> relative to absorbing atom, I get an error message that says
>
> " generate one or more common positions and their occupancies sum to
> more than 1".
>
> I don't know how to go about this, any help , I will appreciate.
>
>
> Please post what you have done, including the file with the
> crystallographic data (CIFS file?) and the resulting feff.inp file.
>
> Not to pick on you specifically, and really this is for everyone on the
> list: The first response to many questions is of the form "give us more
> information" and/or "we cant help you unless we understand what you are
> doing". I see this in many forums and contexts, not just here. In all
> such contexts, most of the people in the "likely to answer group"
> (often a group of 1 to 3 volunteers) just view these initial, incomplete
> questions as a waste of time. It sometimes makes some of us noticeably
> grouchy, and much less likely to want to help. Please learn to ask
> better questions that inspire the people likely to know the answers to
> *want* to help you. It's not a mystery how to ask better questions,
> but it is some extra work. Then again you're asking for free help with
> your science problem, so some extra work to get a good response is
> probably worth that effort.
>
> Here is a hint: It turns out that Athena and Artemis have project files
> that contain the full information about the analysis session
> specifically so that these sessions can be shared.
Couldn't agree more. And I have certainly been among the grouchier of late.
That said, it is likely that this is your "problem" is essential the
same as this:
http://bruceravel.github.io/demeter/documents/Artemis/extended/dopants.html#crystal-data-with-partial-occupancy
In fact, I suspect that entire page is relevant to what you are doing.
B
--
Bruce Ravel ------------------------------------ bravel at bnl.gov
National Institute of Standards and Technology
Synchrotron Science Group at NSLS-II
Building 743, Room 114
Upton NY, 11973
Homepage: http://bruceravel.github.io/home/
Software: https://github.com/bruceravel
Demeter: http://bruceravel.github.io/demeter/
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