Hi Bernt,

 

Here’s my take on it. It’s based on the assumption that Gd2O3 structure is similar to Mn2O3. Hence, I’ve modified the Mn2O3 file to replace Mn with Gd and have the larger a of 10.82.

 

 

Zohair

 

 

 
 * This feff6 input file was generated by WebAtoms 1.8 (Atoms 3.0beta10)
 * Atoms written by and copyright (c) Bruce Ravel, 1998-2001
 
 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * 
 *   total mu*x=1:     3.99 microns,  unit edge step:    13.05 microns
 *   specific gravity =  7.604
 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * 
 *   Normalization correction:    0.00062 ang^2
 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * 
 
 * -----------------------------------------------------------------
 * The following crystallographic data were used:
 *
 * title       name:     Gd2O3  
 * title       formula:  Gd2O3
 * title       sites:    Gd1--2,O1
 * title       refer1:   Wyckoff vol 2, V, p 2-4
 * title       schoen:   D_3d^3
 * space = I a -3
 * a =   10.820 b =      10.820 c =      10.820
 * alpha =      90.0   beta =   90.0   gamma =  90.0
 * core =      Gd1     edge =  L3
 * atoms
 * ! elem   x          y          z       tag        occ
 *   Gd    0.25000    0.25000    0.25000  Gd1           1.00000
 *   Gd   -0.03470    0.00000    0.25000  Gd2           1.00000
 *   O     0.37800    0.16700    0.39700  O1            1.00000
 * -----------------------------------------------------------------
 
 
 TITLE name:     Gd2O3  
 TITLE formula:  Gd2O3
 TITLE sites:    Gd1--2,O1
 TITLE refer1:   Wyckoff vol 2, V, p 2-4
 TITLE schoen:   D_3d^3
 
 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        
        2    8   O         
 
 ATOMS                          * this list contains 49 atoms
 *   x          y          z      ipot  tag              distance
    0.00000    0.00000    0.00000  0 Gd1             0.00000
   -1.59054   -1.38496    0.89806  2 O1_1            2.29226
   -0.89806    1.59054    1.38496  2 O1_1            2.29226
    1.38496   -0.89806    1.59054  2 O1_1            2.29226
    1.59054    1.38496   -0.89806  2 O1_1            2.29226
    0.89806   -1.59054   -1.38496  2 O1_1            2.29226
   -1.38496    0.89806   -1.59054  2 O1_1            2.29226
   -2.32955    2.70500    0.00000  1 Gd2_1           3.56985
    2.32955   -2.70500    0.00000  1 Gd2_1           3.56985
   -2.70500    0.00000    2.32955  1 Gd2_1           3.56985
    0.00000   -2.32955    2.70500  1 Gd2_1           3.56985
    2.70500    0.00000   -2.32955  1 Gd2_1           3.56985
    0.00000    2.32955   -2.70500  1 Gd2_1           3.56985
    3.08045    2.70500    0.00000  1 Gd2_2           4.09954
   -3.08045   -2.70500    0.00000  1 Gd2_2           4.09954
    0.00000    3.08045    2.70500  1 Gd2_2           4.09954
    2.70500    0.00000    3.08045  1 Gd2_2           4.09954
    0.00000   -3.08045   -2.70500  1 Gd2_2           4.09954
   -2.70500    0.00000   -3.08045  1 Gd2_2           4.09954
   -3.81946    1.38496    0.89806  2 O1_2            4.16088
    0.89806   -3.81946    1.38496  2 O1_2            4.16088
   -1.38496   -0.89806    3.81946  2 O1_2            4.16088
    3.81946   -1.38496   -0.89806  2 O1_2            4.16088
   -0.89806    3.81946   -1.38496  2 O1_2            4.16088
    1.38496    0.89806   -3.81946  2 O1_2            4.16088
    1.59054    4.02504    0.89806  2 O1_3            4.42010
    4.02504    0.89806    1.59054  2 O1_3            4.42010
    0.89806    1.59054    4.02504  2 O1_3            4.42010
   -1.59054   -4.02504   -0.89806  2 O1_3            4.42010
   -4.02504   -0.89806   -1.59054  2 O1_3            4.42010
   -0.89806   -1.59054   -4.02504  2 O1_3            4.42010
   -4.51194   -1.59054    1.38496  2 O1_4            4.98052
   -1.38496    4.51194    1.59054  2 O1_4            4.98052
    1.59054   -1.38496    4.51194  2 O1_4            4.98052
    4.51194    1.59054   -1.38496  2 O1_4            4.98052
    1.38496   -4.51194   -1.59054  2 O1_4            4.98052
   -1.59054    1.38496   -4.51194  2 O1_4            4.98052
    5.41000    0.00000    0.00000  1 Gd1_1           5.41000
   -5.41000    0.00000    0.00000  1 Gd1_1           5.41000
    0.00000    5.41000    0.00000  1 Gd1_1           5.41000
    0.00000   -5.41000    0.00000  1 Gd1_1           5.41000
    0.00000    0.00000    5.41000  1 Gd1_1           5.41000
    0.00000    0.00000   -5.41000  1 Gd1_1           5.41000
    3.81946   -4.02504    0.89806  2 O1_5            5.62101
   -4.02504    0.89806    3.81946  2 O1_5            5.62101
   -0.89806   -3.81946    4.02504  2 O1_5            5.62101
   -3.81946    4.02504   -0.89806  2 O1_5            5.62101
    4.02504   -0.89806   -3.81946  2 O1_5            5.62101
    0.89806    3.81946   -4.02504  2 O1_5            5.62101
 END

 

From: ifeffit-bounces@millenia.cars.aps.anl.gov [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] On Behalf Of Bernt Johannessen
Sent: Monday, 4 July 2011 5:07 PM
To: ifeffit@millenia.cars.aps.anl.gov
Subject: [Ifeffit] FEFF input files

 

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@synchrotron.org.au | www.synchrotron.org.au
800 Blackburn Road, Clayton, Victoria 3168


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