[Ifeffit] Artemis
Wayne Lukens
wwlukens at lbl.gov
Tue Jan 8 13:07:03 CST 2008
Dear Alain,
Although someone may have a better solution, you can run FEFF7
independently of Artemis then import the calculation results using
the theory menu. This is what I do when using FEFF7, and I have
never had a problem.
Sincerely,
Wayne Lukens
Alain Manceau wrote:
> Bruce,
>
> Thank you for the clarification. I progressed, but still encounter a
> problem running FEFF7. The error message and the input parameters and
> configuration are shown in the ppt in attachment.
>
> Thanks
>
> Alain
>
>
> At 14:58 07/01/2008, you wrote:
>> On Sunday 06 January 2008 11:26:53 you wrote:
>> > Is there a way to calculate or read feff7 or FEFF8 paths with the
>> > last version of Artemis? I could not find this information on this
>> page:
>> >
>> > http://cars9.uchicago.edu/~ravel/software/aboutartemis.html
>> >
>> > and this option is not listed in your to-do list. I suppose that
>> > there is a good reason for it!
>> >
>> > Implementing the possibility to read at once several FEFF paths (for
>> > example from the list.dat file) could be useful, I think.
>>
>> Alain,
>>
>> I am CCing this general interest question to the mailing list.
>>
>> Artemis does not actually have a preference for the version of feff
>> that you use. Since Feff is run as an external process, all you need
>> to do is configure Artemis to use your prefered version.
>>
>> * In the Edit menu, select "Edit preferences".
>>
>> * In the Atoms groups, change `template' to "feff7" or "feff8", as
>> you wish. That will have the effect of changing what kind of
>> feff.inp file atoms makes.
>>
>> * In the Feff group, change `feff_executable' to the version of feff
>> you are using. If the executable is not in the execution path, you
>> will need to enter the fully resolved path as the value for that
>> configuration parameter.
>>
>> If you have run feff independently of Artemis and simply wish to
>> import the feffNNNN.dat files, that should work with no regard to the
>> version of Feff that you used. The format of the feffNNNN.dat file
>> did not change between feff6 and feff8.
>>
>> If you are seeing some particular failure of Artemis, then you will
>> need to show me what happens. Without providing enough information
>> for me to reproduce the problem on my own computer, it is not
>> reasonable to expect that I can solve a problem.
>>
>> HTH,
>> B
>>
>>
>> --
>> Bruce Ravel ------------------------------------ bravel at bnl.gov
>>
>> National Institute of Standards and Technology
>> Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2
>> Building 535A
>> Upton NY, 11973
>>
>> My homepage: http://xafs.org/BruceRavel
>> EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/
>
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