[Ifeffit] Artemis Feff calculation error

[Schima, Frank]

Thank you Bruce. This worked for us. 


Cheers!
Frank

On Jun 3, 2014, at 9:20 AM, Bruce Ravel <bravel at bnl.gov> wrote:

> On 06/02/2014 05:24 PM, Bruce Ravel wrote:
>> 
>> Your feff.inp file is for feff8.  For all the reasons discussed on
>> this list at great length, artemis doesn't try very hard to use feff8.
> 
> That said, it *is* reasonable to want to use the same feff.inp file that you may have used with feff8 or feff9.
> 
> I just finished some modifications (to be available in the next release) that will allow Artemis to interpret a feff8 input file correctly and use it with the standard version of feff6 that comes prepackaged.
> 
> Specifically, the next release of artemis will run feff6 correctly on the feff.inp file that Frank provided in his original email.
> 
> Cheers,
> B
> 
> 
>> I have attached the same file, edited to use feff6.  It runs fine for
>> me.
>> 
>> As for the EDGE vs HOLE thing, that is Artemis trying to be 'helpful'
>> in dealing with that rather awkward change in terminology between
>> feff6 and feff8.  Certainly wasn't very helpful in this case.
>> 
>> B
>> 
>> 
>> On 06/02/2014 05:08 PM, Schima, Frank wrote:
>>> Hi all,
>>> 
>>> 
>>> I’m running Demeter 0.9.18.3 from Macports on Mac OS X 10.9.3. We are
>>> seeing an error in a Feff calculation that we don’t understand and we
>>> are hoping someone can point out what we are doing wrong.
>>> 
>>> STEPS TO REPRODUCE:
>>> 1. Launch artemis
>>> 2. Open File->Import->Chi(k) data and select the file chi.dat
>>> (attached). This file is our data.
>>> 3. Notice that a plot window opens that looks good.
>>> 4. In the Artemis [Data] chi window, press “Import crystal data or a
>>> Feff calculation”
>>> 5. Select the feff.inp file for Cu (attached). This file is from the
>>> EXAFS Cu example.
>>> 6. In the "Artemis [Feff] Atoms and Feff" window that appears, press the
>>> “Run Feff” button.
>>> 
>>> Here is the error from the output console:
>>> 
>>> --------------------------------------------------------------------------------------------------------------------------------
>>> 
>>> ********** Feff calculation beginning at 2014-06-02T15:04:27
>>> 
>>>  Feff 6L.02
>>>   Error reading input, bad line follows:
>>>  HOLE      k  1.0
>>>  Fatal Error: at RDINP
>>> (Feff executable: feff6)
>>> 
>>> 
>>> 
>>> ********** Feff calculation finished at 2014-06-02T15:04:27
>>> 
>>> Your Feff calculation took 0 seconds.
>>> --------------------------------------------------------------------------------------------------------------------------------
>>> 
>>> 
>>> The line “ HOLE      k  1.0” does not appear in either data file. Ideas?
>>> 
>>> 
>>> Cheers!
>>> Frank
>>> 
>>> _______________________________________________
>>> Ifeffit mailing list
>>> Ifeffit at millenia.cars.aps.anl.gov
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>> 
>> 
> 
> 
> -- 
> Bruce Ravel  ------------------------------------ bravel at bnl.gov
> 
> National Institute of Standards and Technology
> Synchrotron Science Group at NSLS --- Beamlines U7A, X24A, X23A2
> Building 535A
> Upton NY, 11973
> 
> Homepage:    http://xafs.org/BruceRavel
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