[Ifeffit] Artemis Feff calculation error

[Bruce Ravel]

Oops!  There was still a problem with the feff.inp file I attached in my 
last email.  The attached is actually correct for feff6.

B


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.
>
> 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
>>
>> _______________________________________________
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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
  Software:    https://github.com/bruceravel
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