[Ifeffit] how to creat a chi.dat
bravel at anl.gov
Mon Jun 19 12:11:09 CDT 2006
On Monday 19 June 2006 11:55, tony vitova wrote:
> I will be very thankful, if you tell me how to create a chi.dat file with
> My PRINT and CONTROL cards in feff.inp are:
> CONTROL 1 1 1 1
> PRINT 5 1 1 1
> I am expecting it to be
> D:\Program Files\Ifeffit\horae\stash\artemis.project.3\data0.feff1
> but it is not there?
> Is there another way ...?
> Thank you very much for the help!
This doesn't seem like enough information for me to fully understand
the problem you are having, but I'll try to make a few suggestions.
1. In the Theory menu there is an item "Identify this FEFF
calculation." That will write enough information in the echo line
at the bottom of the artemis screen to allow you to find your feff
2. You will only find your feff calculation there as long as Artemis
is open. Once you quit Artemis normally, it cleans up its
3. In no case will you find a file that contains chi(k) for any
path. To get chi(k) you need to use "Save this path as..." in the
Hope that helps.
Bruce Ravel ---------------------------------------------- bravel at anl.gov
Molecular Environmental Science Group, Building 203, Room E-165
MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007
Argonne National Laboratory phone and voice mail: (1) 630 252 5033
Argonne IL 60439, USA fax: (1) 630 252 9793
My homepage: http://cars9.uchicago.edu/~ravel
EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/
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