Send Ifeffit mailing list submissions to
        ifeffit@millenia.cars.aps.anl.gov

To subscribe or unsubscribe via the World Wide Web, visit
        http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
or, via email, send a message with subject or body 'help' to
        ifeffit-request@millenia.cars.aps.anl.gov

You can reach the person managing the list at
        ifeffit-owner@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. Artemis (FEFF) question (Louis Forto)
   2. Re: Artemis (FEFF) question (Matt Newville)
   3. Re: Artemis (FEFF) question (Bruce Ravel)


----------------------------------------------------------------------

Message: 1
Date: Tue, 12 Jul 2016 10:13:17 +0100
From: Louis Forto <cforto10@gmail.com>
To: ifeffit@millenia.cars.aps.anl.gov
Subject: [Ifeffit] Artemis (FEFF) question
Message-ID:
        <CAOfHeiQnRSZX98TrKvDasc2t1WB1gq1xBmboA_T3k3RwkBNbhQ@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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20160712/f1d2ace2/attachment-0001.html>

------------------------------

Message: 2
Date: Tue, 12 Jul 2016 07:43:56 -0500
From: Matt Newville <newville@cars.uchicago.edu>
To: XAFS Analysis using Ifeffit <ifeffit@millenia.cars.aps.anl.gov>
Subject: Re: [Ifeffit] Artemis (FEFF) question
Message-ID:
        <CA+7ESbrV9eiFEbXbwV94JFdkS1TopLEYXqB1VOk7QEGEEhXv9g@mail.gmail.com>
Content-Type: text/plain; charset="utf-8"

Louis,

On Tue, Jul 12, 2016 at 4:13 AM, Louis Forto <cforto10@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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20160712/2b4888e1/attachment-0001.html>

------------------------------

Message: 3
Date: Tue, 12 Jul 2016 08:52:55 -0400
From: Bruce Ravel <bravel@bnl.gov>
To: XAFS Analysis using Ifeffit <ifeffit@millenia.cars.aps.anl.gov>
Subject: Re: [Ifeffit] Artemis (FEFF) question
Message-ID: <5784E827.1070506@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@gmail.com
> <mailto:cforto10@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@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/


------------------------------

Subject: Digest Footer

_______________________________________________
Ifeffit mailing list
Ifeffit@millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit


------------------------------

End of Ifeffit Digest, Vol 161, Issue 9
***************************************