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(a)bnl.gov>
To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov>
Subject: Re: [Ifeffit] Exchange Dirac Hara on Artemis
Message-ID: <53AB28C3.6090208(a)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(a)uw.edu>
To: ifeffit(a)millenia.cars.aps.anl.gov
Subject: [Ifeffit] Exchange Dirac Hara on Artemis
Message-ID:
<CAGMtT44vT0pSEJdzcD33W5a37JT-72QCUZktkX2t7fvCLSE=UQ(a)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(a)cars.uchicago.edu>
To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov>
Subject: Re: [Ifeffit] Exchange Dirac Hara on Artemis
Message-ID:
<CA+7ESbrgvWpVATmbMCCW+R3iAzO0gRcsD2zLj4YKbzU8TZwy_Q(a)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
