[Ifeffit] FEFF input files

[Bernt Johannessen]

Dear All,

I am looking at using Artemis ("Theory"; "New Atoms page") to create FEFF input files for Gd and Gd2O3. I believe I have got the Gd parameters right:

Space group 194
a=b=3.636,c=5.7826
alpha=beta=90,gamma=120
Gd: X=Y=Z=0

And it does give me reasonable paths in the end to work with (see below FEFF.inp file)

The Gd2O3 is trickier (space group 206, a=b=c=10.8(?), alpha=beta=gamma=0):

How do I determine the X,Y,Z coordinates for the relevant atoms?

Regards,

Bernt




Gd FEFF input file:
* This feff6 input file was generated by Artemis 0.8.012
* Atoms written by and copyright (c) Bruce Ravel, 1998-2001

* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
 *   total mu*x=1:     3.36 microns,  unit edge step:     5.46 microns
*   specific gravity =  7.888
* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
 *   Normalization correction:    0.00062 ang^2
* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *

* -----------------------------------------------------------------
* The following crystallographic data were used:
*
* title   ...
* space = P 63/m m c
* a =       3.6360 b =            3.6360 c =            5.78260
* alpha =             90.0       beta =   90.0       gamma =             120.0
* core =               Gd1        edge =  L3
* atoms
* ! elem   x          y          z       tag        occ
*   Gd    0.00000    0.00000    0.00000  Gd1           1.00000
* -----------------------------------------------------------------


TITLE ...

HOLE 4   1.0   *  Gd L3 edge  (7243.0 eV), second number is S0^2

*         mphase,mpath,mfeff,mchi
CONTROL   1      1     1     1
PRINT     1      0     0     0

RMAX        6.0

*CRITERIA     curved   plane
*DEBYE        temp     debye-temp
NLEG         4

POTENTIALS
*    ipot   Z  element
        0   64   Gd
        1   64   Gd

ATOMS                          * this list contains 23 atoms
*   x          y          z      ipot  tag              distance
    0.00000    0.00000    0.00000  0 Gd1             0.00000
    0.00000    0.00000    2.89130  1 Gd1_1           2.89130
    0.00000    0.00000   -2.89130  1 Gd1_1           2.89130
    3.14887    1.81800    0.00000  1 Gd1_2           3.63600
   -3.14887    1.81800    0.00000  1 Gd1_2           3.63600
    0.00000    3.63600    0.00000  1 Gd1_2           3.63600
    3.14887   -1.81800    0.00000  1 Gd1_2           3.63600
   -3.14887   -1.81800    0.00000  1 Gd1_2           3.63600
    0.00000   -3.63600    0.00000  1 Gd1_2           3.63600
    3.14887    1.81800    2.89130  1 Gd1_3           4.64544
   -3.14887    1.81800    2.89130  1 Gd1_3           4.64544
    0.00000    3.63600    2.89130  1 Gd1_3           4.64544
    3.14887   -1.81800    2.89130  1 Gd1_3           4.64544
   -3.14887   -1.81800    2.89130  1 Gd1_3           4.64544
    0.00000   -3.63600    2.89130  1 Gd1_3           4.64544
    3.14887    1.81800   -2.89130  1 Gd1_3           4.64544
   -3.14887    1.81800   -2.89130  1 Gd1_3           4.64544
    0.00000    3.63600   -2.89130  1 Gd1_3           4.64544
    3.14887   -1.81800   -2.89130  1 Gd1_3           4.64544
   -3.14887   -1.81800   -2.89130  1 Gd1_3           4.64544
    0.00000   -3.63600   -2.89130  1 Gd1_3           4.64544
    0.00000    0.00000    5.78260  1 Gd1_4           5.78260
    0.00000    0.00000   -5.78260  1 Gd1_4           5.78260
END





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Bernt Johannessen | Scientist - XAS | Australian Synchrotron
p: (03) 8540 4240 | f: (03) 8540 4200
bernt.johannessen at synchrotron.org.au<mailto:bernt.johannessen at synchrotron.org.au> | www.synchrotron.org.au
800 Blackburn Road, Clayton, Victoria 3168
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