Artemis Feff calculation error
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
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
_______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
-- Bruce Ravel ------------------------------------ bravel@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
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
_______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
-- Bruce Ravel ------------------------------------ bravel@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
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@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
-- Bruce Ravel ------------------------------------ bravel@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
Thank you Bruce. This worked for us.
Cheers!
Frank
On Jun 3, 2014, at 9:20 AM, Bruce Ravel
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@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
-- Bruce Ravel ------------------------------------ bravel@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 _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
participants (2)
-
Bruce Ravel -
Schima, Frank