[Ifeffit] Exchange Dirac Hara on Artemis

[Siri V]

Dear Dr. Bruce Ravel,

Thank you for your quick reply.  If my problem is using Artemis, do you
mean I should not use Run Feff under Artemis [Feff] Atoms and Feff, if I
want to incorporate Exchange 1 0 0?

My other approach was running the feff.inp on feff6 and have it calculate
all the paths with Exchange 1 0 0.  Is this the solution you have in mind?
 However, when I am in Artemis 0.9.13, I cannot find the option for Artemis
to pull those pre-calculated paths into the project file.

Kind regards,

Siri

---------------------------------------------------------
Message: 3
Date: Wed, 25 Jun 2014 15:53:39 -0400
From: Bruce Ravel <bravel at bnl.gov>
To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
Subject: Re: [Ifeffit] Exchange Dirac Hara on Artemis
Message-ID: <53AB28C3.6090208 at bnl.gov>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed

On 06/25/2014 03:45 PM, Siri V wrote:
>
> - open this data file in Artemis 0.9.13 and
                                    ^^^^^^

There's your first problem.

B
---------------------------------------------------------

Message: 2
Date: Wed, 25 Jun 2014 12:45:00 -0700
From: Siri V <siripunt at uw.edu>
To: ifeffit at millenia.cars.aps.anl.gov
Subject: [Ifeffit] Exchange Dirac Hara on Artemis
Message-ID:
        <CAGMtT44vT0pSEJdzcD33W5a37JT-72QCUZktkX2t7fvCLSE=UQ at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"

Dear Dr. Matt Newville,

Thank you for your quick reply and attention to my inquiry.  I have change
the exchange card so that it has only 3 numbers: EXCHANGE 1 0 0.

Please find attached the input file, feff.inp.

To replicate my error, please:

- open this data file in Artemis 0.9.13 and
- refer to Artemis [Feff] Atoms and Feff
- click Run Feff

You should see the following error report:

Feff executable: C:\strawberry\c\bin\feff6.exe)

 Feff 6.01l
 exchange
 exchange
 Token            0
 Keyword unrecognized.
 See FEFF document -- some old features
 are no longer available.
RDINP-2

********** Feff calculation finished at 2014-06-25T12:40:41

Kind regards,

Siri

----------------------------------------------------
Message: 2
Date: Wed, 25 Jun 2014 07:18:42 -0500
From: Matt Newville <newville at cars.uchicago.edu>
To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
Subject: Re: [Ifeffit] Exchange Dirac Hara on Artemis
Message-ID:
        <CA+7ESbrgvWpVATmbMCCW+R3iAzO0gRcsD2zLj4YKbzU8TZwy_Q at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"

Hi Siri,

Hmm, not sure -- running feff6L with exchange 1 works for me.   The
exchange card only takes 3 numbers (index v_real v_imag).

If you're still having troubles, please send a complete input file, plain
text format, or the complete project file.   Sending the full plain text of
the output you get would be helpful too.

In general: Please don't send screenshots -- they're too hard to read and
don't tell the whole story.  We're willing to help, but it's very hard for
us to guess what might be going on with a partial story.

--Matt
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <
http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20140625/f57ff42f/attachment-0001.htm
>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: feff.inp
Type: application/octet-stream
Size: 5265 bytes
Desc: not available
URL: <
http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20140625/f57ff42f/attachment-0001.obj
>

------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20140625/ec49028c/attachment.html>