[Ifeffit] Exchange Dirac Hara on Artemis

Matt Newville newville at cars.uchicago.edu
Wed Jun 25 15:03:09 CDT 2014


Siri,

Runs for me with Feff6L.02     I see:

 Feff 6L.02
 name:     vanadium pentoxide
 formula:  V2O_5
 sites:    V1,O1,O2,O3
 refer1:   wyckoff Vol 2, Ch V, p 184
 notes:    shifted by (0.25,0.25,0)
 Calculating potentials and phases...
     free atom potential and density for atom type    0
     free atom potential and density for atom type    1
     free atom potential and density for atom type    2
     overlapped potential and density for unique potential    0
     overlapped potential and density for unique potential    1
     overlapped potential and density for unique potential    2
     muffin tin radii and interstitial parameters
     phase shifts for unique potential    0
   Hard tests failed in fovrg.
  Muffin-tin radius may be too large; coordination number too small.
     phase shifts for unique potential    1
   Hard tests failed in fovrg.
  Muffin-tin radius may be too large; coordination number too small.
     phase shifts for unique potential    2
   Hard tests failed in fovrg.
  Muffin-tin radius may be too large; coordination number too small.
 Preparing plane wave scattering amplitudes...
   nncrit in prcrit       9
 Searching for paths...
     Rmax  6.0000  keep and heap limits   0.0000000   0.0000000
    Preparing neighbor table
     nfound  nheap  nheapx  nsc    r
       1000    734     737   6    5.1542
       2000    938     946   6    5.5456


On Wed, Jun 25, 2014 at 2:45 PM, Siri V <siripunt at uw.edu> wrote:
>
>
> Dear Dr. Matt Newville,
>
> Thank you for your quick reply and attention to my inquiry.  I have
change the exchange card so that it has only 3 numbers: EXCHANGE 1 0 0.
>
> Please find attached the input file, feff.inp.
>
> To replicate my error, please:
>
> - open this data file in Artemis 0.9.13 and
> - refer to Artemis [Feff] Atoms and Feff
> - click Run Feff
>
> You should see the following error report:
>
> Feff executable: C:\strawberry\c\bin\feff6.exe)
>
>  Feff 6.01l
>  exchange
>  exchange
>  Token            0
>  Keyword unrecognized.
>  See FEFF document -- some old features
>  are no longer available.
> RDINP-2
>

What version of Feff is that?  Anyone recognize that Feff 6.01l?

--Matt
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